Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/105280/Gau-465037.inp" -scrdir="/scratch/webmo-1704971/105280/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 465038. 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 8-Feb-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------- C10H11O2Br 1,2-ethanediol protected 4'-bromoacetophenone -------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 Br 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 H 13 B15 1 A14 2 D13 0 O 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 O 1 B19 2 A18 3 D17 0 H 19 B20 18 A19 17 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 1 D20 0 H 18 B23 17 A22 1 D21 0 Variables: B1 1.53278 B2 1.34746 B3 1.34212 B4 1.34119 B5 1.34038 B6 1.34717 B7 1.10168 B8 1.10447 B9 1.89162 B10 1.10443 B11 1.10089 B12 1.54324 B13 1.11429 B14 1.11258 B15 1.11417 B16 1.42716 B17 1.40887 B18 1.52037 B19 1.43216 B20 1.1157 B21 1.1182 B22 1.1179 B23 1.11636 A1 121.50356 A2 122.0019 A3 119.82329 A4 119.45494 A5 116.88227 A6 120.67902 A7 119.25082 A8 120.26273 A9 120.668 A10 117.34521 A11 113.5972 A12 110.80384 A13 112.86527 A14 111.11005 A15 109.33659 A16 106.79995 A17 100.61184 A18 112.46858 A19 114.01864 A20 111.3825 A21 109.56998 A22 109.94558 D1 179.31555 D2 -0.99002 D3 -0.16162 D4 1.53519 D5 178.42817 D6 179.6448 D7 -179.53902 D8 179.26319 D9 178.62191 D10 34.05618 D11 174.70033 D12 -67.17997 D13 55.27554 D14 -87.10534 D15 -99.66461 D16 -37.62127 D17 155.78405 D18 158.53892 D19 -75.80924 D20 80.61319 D21 -158.20205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 estimate D2E/DX2 ! ! R2 R(1,13) 1.5432 estimate D2E/DX2 ! ! R3 R(1,17) 1.4272 estimate D2E/DX2 ! ! R4 R(1,20) 1.4322 estimate D2E/DX2 ! ! R5 R(2,3) 1.3475 estimate D2E/DX2 ! ! R6 R(2,7) 1.3472 estimate D2E/DX2 ! ! R7 R(3,4) 1.3421 estimate D2E/DX2 ! ! R8 R(3,12) 1.1009 estimate D2E/DX2 ! ! R9 R(4,5) 1.3412 estimate D2E/DX2 ! ! R10 R(4,11) 1.1044 estimate D2E/DX2 ! ! R11 R(5,6) 1.3404 estimate D2E/DX2 ! ! R12 R(5,10) 1.8916 estimate D2E/DX2 ! ! R13 R(6,7) 1.3428 estimate D2E/DX2 ! ! R14 R(6,9) 1.1045 estimate D2E/DX2 ! ! R15 R(7,8) 1.1017 estimate D2E/DX2 ! ! R16 R(13,14) 1.1143 estimate D2E/DX2 ! ! R17 R(13,15) 1.1126 estimate D2E/DX2 ! ! R18 R(13,16) 1.1142 estimate D2E/DX2 ! ! R19 R(17,18) 1.4089 estimate D2E/DX2 ! ! R20 R(18,19) 1.5204 estimate D2E/DX2 ! ! R21 R(18,23) 1.1179 estimate D2E/DX2 ! ! R22 R(18,24) 1.1164 estimate D2E/DX2 ! ! R23 R(19,20) 1.411 estimate D2E/DX2 ! ! R24 R(19,21) 1.1157 estimate D2E/DX2 ! ! R25 R(19,22) 1.1182 estimate D2E/DX2 ! ! A1 A(2,1,13) 113.5972 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.3366 estimate D2E/DX2 ! ! A3 A(2,1,20) 112.4686 estimate D2E/DX2 ! ! A4 A(13,1,17) 108.354 estimate D2E/DX2 ! ! A5 A(13,1,20) 106.9983 estimate D2E/DX2 ! ! A6 A(17,1,20) 105.7128 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.5036 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.5758 estimate D2E/DX2 ! ! A9 A(3,2,7) 116.8823 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.0019 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.6517 estimate D2E/DX2 ! ! A12 A(4,3,12) 117.3452 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.8233 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.5062 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.668 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.4549 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.2627 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.2794 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.8733 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.8754 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.2508 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.9473 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.679 estimate D2E/DX2 ! ! A24 A(6,7,8) 117.3713 estimate D2E/DX2 ! ! A25 A(1,13,14) 110.8038 estimate D2E/DX2 ! ! A26 A(1,13,15) 112.8653 estimate D2E/DX2 ! ! A27 A(1,13,16) 111.1101 estimate D2E/DX2 ! ! A28 A(14,13,15) 105.5428 estimate D2E/DX2 ! ! A29 A(14,13,16) 107.4884 estimate D2E/DX2 ! ! A30 A(15,13,16) 108.7443 estimate D2E/DX2 ! ! A31 A(1,17,18) 106.7999 estimate D2E/DX2 ! ! A32 A(17,18,19) 100.6118 estimate D2E/DX2 ! ! A33 A(17,18,23) 109.57 estimate D2E/DX2 ! ! A34 A(17,18,24) 109.9456 estimate D2E/DX2 ! ! A35 A(19,18,23) 112.1136 estimate D2E/DX2 ! ! A36 A(19,18,24) 114.0314 estimate D2E/DX2 ! ! A37 A(23,18,24) 110.1427 estimate D2E/DX2 ! ! A38 A(18,19,20) 102.0893 estimate D2E/DX2 ! ! A39 A(18,19,21) 114.0186 estimate D2E/DX2 ! ! A40 A(18,19,22) 111.3825 estimate D2E/DX2 ! ! A41 A(20,19,21) 110.0851 estimate D2E/DX2 ! ! A42 A(20,19,22) 108.5429 estimate D2E/DX2 ! ! A43 A(21,19,22) 110.3249 estimate D2E/DX2 ! ! A44 A(1,20,19) 107.8538 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 34.0562 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -148.2677 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -87.1053 estimate D2E/DX2 ! ! D4 D(17,1,2,7) 90.5708 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 155.7841 estimate D2E/DX2 ! ! D6 D(20,1,2,7) -26.5398 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 174.7003 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -67.18 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 55.2755 estimate D2E/DX2 ! ! D10 D(17,1,13,14) -63.5895 estimate D2E/DX2 ! ! D11 D(17,1,13,15) 54.5302 estimate D2E/DX2 ! ! D12 D(17,1,13,16) 176.9857 estimate D2E/DX2 ! ! D13 D(20,1,13,14) 49.9752 estimate D2E/DX2 ! ! D14 D(20,1,13,15) 168.0949 estimate D2E/DX2 ! ! D15 D(20,1,13,16) -69.4495 estimate D2E/DX2 ! ! D16 D(2,1,17,18) -99.6646 estimate D2E/DX2 ! ! D17 D(13,1,17,18) 136.0446 estimate D2E/DX2 ! ! D18 D(20,1,17,18) 21.632 estimate D2E/DX2 ! ! D19 D(2,1,20,19) 124.6236 estimate D2E/DX2 ! ! D20 D(13,1,20,19) -109.9677 estimate D2E/DX2 ! ! D21 D(17,1,20,19) 5.3766 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 179.3155 estimate D2E/DX2 ! ! D23 D(1,2,3,12) -0.2838 estimate D2E/DX2 ! ! D24 D(7,2,3,4) 1.5352 estimate D2E/DX2 ! ! D25 D(7,2,3,12) -178.0641 estimate D2E/DX2 ! ! D26 D(1,2,7,6) -178.7679 estimate D2E/DX2 ! ! D27 D(1,2,7,8) 0.6495 estimate D2E/DX2 ! ! D28 D(3,2,7,6) -0.9893 estimate D2E/DX2 ! ! D29 D(3,2,7,8) 178.4282 estimate D2E/DX2 ! ! D30 D(2,3,4,5) -0.99 estimate D2E/DX2 ! ! D31 D(2,3,4,11) 179.5785 estimate D2E/DX2 ! ! D32 D(12,3,4,5) 178.6219 estimate D2E/DX2 ! ! D33 D(12,3,4,11) -0.8096 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -0.1616 estimate D2E/DX2 ! ! D35 D(3,4,5,10) -179.539 estimate D2E/DX2 ! ! D36 D(11,4,5,6) 179.2632 estimate D2E/DX2 ! ! D37 D(11,4,5,10) -0.1142 estimate D2E/DX2 ! ! D38 D(4,5,6,7) 0.6904 estimate D2E/DX2 ! ! D39 D(4,5,6,9) -179.0484 estimate D2E/DX2 ! ! D40 D(10,5,6,7) -179.9323 estimate D2E/DX2 ! ! D41 D(10,5,6,9) 0.3289 estimate D2E/DX2 ! ! D42 D(5,6,7,2) -0.0983 estimate D2E/DX2 ! ! D43 D(5,6,7,8) -179.5341 estimate D2E/DX2 ! ! D44 D(9,6,7,2) 179.6448 estimate D2E/DX2 ! ! D45 D(9,6,7,8) 0.2089 estimate D2E/DX2 ! ! D46 D(1,17,18,19) -37.6213 estimate D2E/DX2 ! ! D47 D(1,17,18,23) 80.6132 estimate D2E/DX2 ! ! D48 D(1,17,18,24) -158.202 estimate D2E/DX2 ! ! D49 D(17,18,19,20) 39.8573 estimate D2E/DX2 ! ! D50 D(17,18,19,21) 158.5389 estimate D2E/DX2 ! ! D51 D(17,18,19,22) -75.8092 estimate D2E/DX2 ! ! D52 D(23,18,19,20) -76.5005 estimate D2E/DX2 ! ! D53 D(23,18,19,21) 42.1811 estimate D2E/DX2 ! ! D54 D(23,18,19,22) 167.8329 estimate D2E/DX2 ! ! D55 D(24,18,19,20) 157.4731 estimate D2E/DX2 ! ! D56 D(24,18,19,21) -83.8452 estimate D2E/DX2 ! ! D57 D(24,18,19,22) 41.8066 estimate D2E/DX2 ! ! D58 D(18,19,20,1) -27.7536 estimate D2E/DX2 ! ! D59 D(21,19,20,1) -149.1891 estimate D2E/DX2 ! ! D60 D(22,19,20,1) 89.9645 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= 139 maximum allowed number of steps= 144. 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 1.532780 3 6 0 1.148851 0.000000 2.236894 4 6 0 1.160566 0.013596 3.578893 5 6 0 0.003187 0.047821 4.255720 6 6 0 -1.154616 0.071376 3.580773 7 6 0 -1.146772 0.046538 2.238191 8 1 0 -2.121393 0.075340 1.725365 9 1 0 -2.120787 0.115445 4.114099 10 35 0 0.005478 0.080466 6.147054 11 1 0 2.126379 0.005950 4.114540 12 1 0 2.122271 -0.004690 1.722703 13 6 0 1.171647 -0.791958 -0.617765 14 1 0 1.074255 -0.842256 -1.726651 15 1 0 2.160878 -0.320091 -0.426473 16 1 0 1.194260 -1.838377 -0.235834 17 8 0 0.068006 1.344935 -0.472557 18 6 0 -1.244274 1.720946 -0.821044 19 6 0 -1.758927 0.420756 -1.417844 20 8 0 -1.206992 -0.542847 -0.547340 21 1 0 -2.871274 0.334957 -1.428596 22 1 0 -1.346382 0.251412 -2.443275 23 1 0 -1.807027 2.013207 0.099604 24 1 0 -1.217566 2.572900 -1.541968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532780 0.000000 3 C 2.514668 1.347455 0.000000 4 C 3.762389 2.352377 1.342118 0.000000 5 C 4.255990 2.723362 2.321743 1.341191 0.000000 6 C 3.763000 2.352129 2.667782 2.315904 1.340379 7 C 2.515303 1.347166 2.296095 2.668778 2.322247 8 H 2.735483 2.131448 3.310865 3.769699 3.304132 9 H 4.629997 3.342794 3.771969 3.326274 2.129764 10 Br 6.147583 4.614980 4.074694 2.816763 1.891618 11 H 4.631518 3.344699 2.116873 1.104432 2.128292 12 H 2.733453 2.130758 1.100892 2.090610 3.302945 13 C 1.543239 2.573868 2.962566 4.273286 5.081474 14 H 2.201077 3.533738 4.052734 5.374823 6.142327 15 H 2.225698 2.934369 2.867086 4.141850 5.168551 16 H 2.204882 2.816715 3.081570 4.240646 5.015023 17 O 1.427160 2.415543 3.212196 4.402317 4.903397 18 C 2.276837 3.170230 4.247315 5.296956 5.488992 19 C 2.298074 3.460786 4.689277 5.801431 5.952600 20 O 1.432164 2.465443 3.687362 4.789651 4.988266 21 H 3.224484 4.138376 5.450635 6.436921 6.376238 22 H 2.800990 4.205349 5.309743 6.527468 6.836615 23 H 2.707078 3.061428 4.166320 4.991043 4.940943 24 H 3.237275 4.190031 5.147771 6.199094 6.440454 6 7 8 9 10 6 C 0.000000 7 C 1.342835 0.000000 8 H 2.092179 1.101683 0.000000 9 H 1.104475 2.114824 2.389070 0.000000 10 Br 2.816327 4.075297 4.906622 2.941961 0.000000 11 H 3.324772 3.773043 4.874068 4.248577 2.938518 12 H 3.767784 3.309833 4.244420 4.872037 4.905400 13 C 4.876942 3.772880 4.133591 5.835583 6.919816 14 H 5.828494 4.630646 4.792761 6.726057 7.999309 15 H 5.215723 4.263262 4.808806 6.256128 6.929463 16 H 4.871433 3.892831 4.301415 5.807656 6.770260 17 O 4.421113 3.241863 3.352044 5.228754 6.739588 18 C 4.701607 3.488849 3.156193 5.263225 7.266873 19 C 5.047121 3.725770 3.182838 5.552166 7.775385 20 O 4.173887 2.847838 2.526553 4.795558 6.831802 21 H 5.301902 4.062317 3.252260 5.597578 8.107462 22 H 6.029788 4.690196 4.243725 6.604342 8.697730 23 H 4.039169 2.979476 2.548971 4.451529 6.602448 24 H 5.701233 4.547210 4.210722 6.232655 8.174909 11 12 13 14 15 11 H 0.000000 12 H 2.391864 0.000000 13 C 4.893146 2.645991 0.000000 14 H 5.995493 3.701067 1.114291 0.000000 15 H 4.552833 2.172539 1.112578 1.773096 0.000000 16 H 4.816237 2.838922 1.114171 1.796996 1.809941 17 O 5.203003 3.295552 2.409444 2.714607 2.674799 18 C 6.217918 4.558739 3.491803 3.572913 3.989559 19 C 6.773104 5.010763 3.270943 3.117287 4.110541 20 O 5.757227 4.065305 2.392684 2.585441 3.377392 21 H 7.470685 5.914520 4.274645 4.128179 5.172610 22 H 7.424638 5.427017 3.280484 2.751207 4.085948 23 H 5.968289 4.705927 4.154042 4.448669 4.633066 24 H 7.054593 5.334470 4.229038 4.117018 4.585587 16 17 18 19 20 16 H 0.000000 17 O 3.384961 0.000000 18 C 4.354045 1.408867 0.000000 19 C 3.901557 2.255074 1.520373 0.000000 20 O 2.746169 2.279240 2.280585 1.411008 0.000000 21 H 4.761789 3.251682 2.221985 1.115703 2.077736 22 H 3.961676 2.660829 2.191253 1.118204 2.060303 23 H 4.894379 2.071160 1.117899 2.200195 2.704069 24 H 5.194445 2.074665 1.116365 2.222657 3.270670 21 22 23 24 21 H 0.000000 22 H 1.833535 0.000000 23 H 2.506898 3.127674 0.000000 24 H 2.784959 2.493643 1.831797 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406008 0.485590 -0.140161 2 6 0 -0.881897 0.324513 -0.116646 3 6 0 -0.072796 1.334715 0.258164 4 6 0 1.262074 1.200480 0.295358 5 6 0 1.823662 0.026376 -0.028512 6 6 0 1.041590 -1.002727 -0.383372 7 6 0 -0.291469 -0.846446 -0.425040 8 1 0 -0.895212 -1.721358 -0.714397 9 1 0 1.478153 -1.984390 -0.639525 10 35 0 3.702958 -0.180456 0.032189 11 1 0 1.886664 2.058047 0.602339 12 1 0 -0.491527 2.308861 0.554252 13 6 0 -2.871313 1.904576 -0.529463 14 1 0 -3.980763 1.944969 -0.625033 15 1 0 -2.609819 2.670056 0.234402 16 1 0 -2.439405 2.213936 -1.508813 17 8 0 -2.933695 0.177658 1.149610 18 6 0 -3.422644 -1.142065 1.085065 19 6 0 -4.002768 -1.157300 -0.320196 20 8 0 -3.038800 -0.425721 -1.045799 21 1 0 -4.114865 -2.179010 -0.754172 22 1 0 -4.975179 -0.607105 -0.365812 23 1 0 -2.574543 -1.861549 1.198049 24 1 0 -4.177660 -1.308271 1.890420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9347374 0.2390605 0.2268474 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1068.2396651345 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 2.98D-06 NBF= 443 NBsUse= 441 1.00D-06 EigRej= 9.44D-07 NBFU= 441 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.39993586 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81856 -62.47295 -56.29272 -56.28892 -56.28880 Alpha occ. eigenvalues -- -19.14297 -19.14167 -10.29442 -10.23541 -10.23491 Alpha occ. eigenvalues -- -10.22394 -10.18271 -10.18064 -10.17999 -10.17881 Alpha occ. eigenvalues -- -10.17729 -10.17570 -8.69156 -6.52249 -6.51023 Alpha occ. eigenvalues -- -6.50991 -2.63298 -2.62933 -2.62915 -2.61933 Alpha occ. eigenvalues -- -2.61931 -1.10978 -1.01217 -0.91018 -0.83275 Alpha occ. eigenvalues -- -0.79648 -0.77705 -0.74094 -0.71045 -0.64884 Alpha occ. eigenvalues -- -0.63303 -0.62675 -0.59115 -0.54704 -0.52191 Alpha occ. eigenvalues -- -0.50445 -0.49499 -0.46908 -0.45577 -0.44449 Alpha occ. eigenvalues -- -0.43584 -0.43293 -0.42311 -0.40718 -0.39453 Alpha occ. eigenvalues -- -0.38623 -0.37043 -0.36185 -0.35363 -0.34996 Alpha occ. eigenvalues -- -0.32638 -0.29488 -0.28822 -0.27956 -0.27214 Alpha occ. eigenvalues -- -0.25303 Alpha virt. eigenvalues -- -0.02514 -0.01959 -0.01595 0.00016 0.00673 Alpha virt. eigenvalues -- 0.01089 0.02407 0.02702 0.03131 0.03915 Alpha virt. eigenvalues -- 0.04340 0.04719 0.05377 0.06089 0.06163 Alpha virt. eigenvalues -- 0.06795 0.07486 0.07618 0.08305 0.08551 Alpha virt. eigenvalues -- 0.09718 0.09933 0.10166 0.11660 0.11880 Alpha virt. eigenvalues -- 0.12236 0.12461 0.13149 0.14000 0.14042 Alpha virt. eigenvalues -- 0.14845 0.15086 0.15727 0.16167 0.16260 Alpha virt. eigenvalues -- 0.16895 0.17500 0.17742 0.18118 0.18602 Alpha virt. eigenvalues -- 0.19003 0.19378 0.19857 0.20062 0.20202 Alpha virt. eigenvalues -- 0.20884 0.21636 0.22051 0.22324 0.22924 Alpha virt. eigenvalues -- 0.23052 0.23924 0.23987 0.24684 0.25099 Alpha virt. eigenvalues -- 0.26288 0.26770 0.27079 0.27699 0.28014 Alpha virt. eigenvalues -- 0.29003 0.29600 0.29854 0.30391 0.31393 Alpha virt. eigenvalues -- 0.32142 0.32914 0.33563 0.34655 0.35493 Alpha virt. eigenvalues -- 0.35961 0.36382 0.37098 0.37478 0.38398 Alpha virt. eigenvalues -- 0.39477 0.40170 0.41332 0.41493 0.43190 Alpha virt. eigenvalues -- 0.44301 0.45812 0.46542 0.47717 0.48526 Alpha virt. eigenvalues -- 0.48679 0.48894 0.50696 0.51490 0.51537 Alpha virt. eigenvalues -- 0.52689 0.53448 0.53998 0.55090 0.55767 Alpha virt. eigenvalues -- 0.56136 0.56954 0.58350 0.59147 0.59762 Alpha virt. eigenvalues -- 0.60694 0.60771 0.61633 0.62287 0.62699 Alpha virt. eigenvalues -- 0.63744 0.64068 0.64644 0.64689 0.66348 Alpha virt. eigenvalues -- 0.66421 0.67405 0.68212 0.68711 0.69234 Alpha virt. eigenvalues -- 0.69725 0.70875 0.72313 0.72784 0.74196 Alpha virt. eigenvalues -- 0.75059 0.76603 0.77043 0.78293 0.78880 Alpha virt. eigenvalues -- 0.79139 0.80273 0.81574 0.82923 0.84238 Alpha virt. eigenvalues -- 0.85041 0.85939 0.86416 0.87402 0.88408 Alpha virt. eigenvalues -- 0.89772 0.90539 0.91669 0.93662 0.94671 Alpha virt. eigenvalues -- 0.96053 0.97784 0.99035 0.99358 1.00844 Alpha virt. eigenvalues -- 1.02998 1.04480 1.05846 1.07558 1.09342 Alpha virt. eigenvalues -- 1.10658 1.12417 1.13130 1.13984 1.16196 Alpha virt. eigenvalues -- 1.16415 1.17925 1.18827 1.19720 1.21309 Alpha virt. eigenvalues -- 1.22052 1.24653 1.26566 1.27048 1.27876 Alpha virt. eigenvalues -- 1.29166 1.30282 1.30783 1.32005 1.32413 Alpha virt. eigenvalues -- 1.33109 1.34025 1.35079 1.35808 1.38263 Alpha virt. eigenvalues -- 1.38695 1.40065 1.40572 1.42926 1.45139 Alpha virt. eigenvalues -- 1.46559 1.46892 1.48496 1.51821 1.52659 Alpha virt. eigenvalues -- 1.55200 1.56540 1.59608 1.60738 1.65613 Alpha virt. eigenvalues -- 1.65990 1.68436 1.70918 1.73032 1.74869 Alpha virt. eigenvalues -- 1.75477 1.76583 1.77843 1.78004 1.80469 Alpha virt. eigenvalues -- 1.81689 1.83326 1.83767 1.85009 1.86554 Alpha virt. eigenvalues -- 1.87539 1.88429 1.89846 1.92509 1.93501 Alpha virt. eigenvalues -- 1.95449 1.96902 2.00588 2.01475 2.03681 Alpha virt. eigenvalues -- 2.06554 2.13147 2.14648 2.15134 2.16629 Alpha virt. eigenvalues -- 2.19979 2.21294 2.21419 2.23546 2.23965 Alpha virt. eigenvalues -- 2.25155 2.26777 2.27537 2.28154 2.31661 Alpha virt. eigenvalues -- 2.34213 2.35065 2.35772 2.36593 2.37732 Alpha virt. eigenvalues -- 2.42302 2.42869 2.46395 2.50040 2.50695 Alpha virt. eigenvalues -- 2.52071 2.53190 2.59305 2.63464 2.67094 Alpha virt. eigenvalues -- 2.69498 2.70969 2.74442 2.75268 2.76787 Alpha virt. eigenvalues -- 2.78369 2.80840 2.80998 2.82801 2.84143 Alpha virt. eigenvalues -- 2.85962 2.87707 2.89972 2.90617 2.91466 Alpha virt. eigenvalues -- 2.93568 2.97372 2.98409 3.04785 3.09970 Alpha virt. eigenvalues -- 3.11192 3.13244 3.15456 3.16582 3.18918 Alpha virt. eigenvalues -- 3.20357 3.22339 3.24652 3.27479 3.28349 Alpha virt. eigenvalues -- 3.28492 3.30466 3.32146 3.34318 3.34846 Alpha virt. eigenvalues -- 3.38078 3.39350 3.40099 3.42123 3.43287 Alpha virt. eigenvalues -- 3.44669 3.45988 3.46991 3.48101 3.49905 Alpha virt. eigenvalues -- 3.52215 3.54124 3.55944 3.56881 3.58041 Alpha virt. eigenvalues -- 3.59359 3.59948 3.60657 3.61811 3.62904 Alpha virt. eigenvalues -- 3.63727 3.64890 3.66391 3.68634 3.69647 Alpha virt. eigenvalues -- 3.71313 3.72726 3.74929 3.77583 3.80201 Alpha virt. eigenvalues -- 3.81415 3.85645 3.86531 3.91150 3.92019 Alpha virt. eigenvalues -- 3.92571 3.94492 3.95822 3.97566 4.01034 Alpha virt. eigenvalues -- 4.03342 4.04942 4.11795 4.13425 4.14617 Alpha virt. eigenvalues -- 4.17100 4.18213 4.20917 4.21868 4.35196 Alpha virt. eigenvalues -- 4.40558 4.47495 4.55123 4.59023 4.72825 Alpha virt. eigenvalues -- 4.90420 4.92477 5.21318 5.23509 5.46330 Alpha virt. eigenvalues -- 5.47404 5.53578 5.59123 5.83314 6.20015 Alpha virt. eigenvalues -- 6.24760 6.26056 6.42807 6.43909 6.98967 Alpha virt. eigenvalues -- 7.01795 7.10451 7.10915 7.12194 7.14389 Alpha virt. eigenvalues -- 7.20044 7.20846 7.38149 7.50438 7.57247 Alpha virt. eigenvalues -- 7.57320 7.68996 7.89019 23.59545 23.87818 Alpha virt. eigenvalues -- 23.90655 24.00433 24.07235 24.13129 24.17467 Alpha virt. eigenvalues -- 24.19106 24.21726 24.32609 48.13554 50.04309 Alpha virt. eigenvalues -- 50.08294 289.78111 289.90140 290.121191020.97999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.163855 -4.017185 0.250527 0.021463 -0.450568 -0.290030 2 C -4.017185 10.350230 0.074307 -0.194231 -0.351977 -1.582244 3 C 0.250527 0.074307 6.688777 -0.149141 -0.344787 0.101988 4 C 0.021463 -0.194231 -0.149141 7.366049 0.508739 -1.340021 5 C -0.450568 -0.351977 -0.344787 0.508739 6.190502 1.098961 6 C -0.290030 -1.582244 0.101988 -1.340021 1.098961 8.025978 7 C -0.011465 0.760672 -0.553807 -0.333898 -0.894937 -0.112374 8 H 0.036512 -0.060288 0.010316 0.001698 0.014157 -0.039856 9 H -0.004557 0.023242 -0.004559 -0.002572 -0.081815 0.409532 10 Br -0.002889 0.007686 0.065726 0.072890 -0.153942 0.080429 11 H -0.003923 0.020415 0.002313 0.412275 -0.087855 -0.003624 12 H 0.013085 -0.088481 0.394039 -0.033383 0.018273 0.002615 13 C -1.818109 -0.051633 -0.206312 0.166773 -0.049498 -0.264746 14 H -0.073962 0.054969 -0.001135 -0.001515 0.000297 0.000379 15 H -0.003791 -0.065976 0.031923 0.035471 0.001494 -0.006064 16 H -0.060606 0.027586 -0.012175 -0.009788 0.000063 0.006257 17 O 0.405150 0.142023 -0.012711 0.012656 0.006835 -0.026541 18 C -0.602829 0.413895 0.022582 -0.011959 0.026320 0.034510 19 C -0.452612 -0.184842 -0.064492 -0.036670 0.012856 0.117253 20 O 0.346008 -0.147082 -0.015873 -0.025583 0.019964 0.131544 21 H -0.014374 0.032322 0.006692 0.001233 -0.000009 -0.003404 22 H -0.003475 -0.029549 -0.007301 -0.001786 0.000158 0.002830 23 H 0.017544 -0.079200 0.016337 -0.003843 0.000190 0.025668 24 H -0.016716 0.012408 -0.001322 0.000324 -0.000133 -0.002607 7 8 9 10 11 12 1 C -0.011465 0.036512 -0.004557 -0.002889 -0.003923 0.013085 2 C 0.760672 -0.060288 0.023242 0.007686 0.020415 -0.088481 3 C -0.553807 0.010316 -0.004559 0.065726 0.002313 0.394039 4 C -0.333898 0.001698 -0.002572 0.072890 0.412275 -0.033383 5 C -0.894937 0.014157 -0.081815 -0.153942 -0.087855 0.018273 6 C -0.112374 -0.039856 0.409532 0.080429 -0.003624 0.002615 7 C 7.467425 0.371679 -0.004169 0.053859 -0.005699 0.010347 8 H 0.371679 0.572177 -0.008747 -0.000509 0.000082 -0.000433 9 H -0.004169 -0.008747 0.574819 -0.005567 -0.000016 0.000100 10 Br 0.053859 -0.000509 -0.005567 34.938721 -0.005132 -0.000551 11 H -0.005699 0.000082 -0.000016 -0.005132 0.573901 -0.009157 12 H 0.010347 -0.000433 0.000100 -0.000551 -0.009157 0.602284 13 C -0.784527 0.015346 -0.000287 0.000425 0.001497 0.011584 14 H -0.000689 -0.000042 -0.000001 0.000002 -0.000002 -0.000023 15 H -0.011384 0.000000 -0.000000 0.000019 -0.000000 0.000415 16 H 0.018132 0.000062 -0.000002 -0.000038 0.000012 -0.000934 17 O -0.008643 -0.001009 0.000139 -0.000099 0.000046 0.000787 18 C 0.119234 -0.013338 0.000152 0.000142 -0.000051 -0.000510 19 C 0.060006 0.002143 0.000027 -0.000332 0.000009 0.000928 20 O 0.034265 -0.002706 0.000147 0.000069 0.000023 0.000059 21 H 0.002864 0.000400 -0.000004 -0.000003 0.000000 -0.000006 22 H 0.004299 0.000062 0.000001 0.000003 0.000000 0.000024 23 H 0.062323 -0.001489 -0.000038 0.000001 -0.000000 -0.000077 24 H -0.010782 0.000171 0.000000 0.000001 0.000000 0.000009 13 14 15 16 17 18 1 C -1.818109 -0.073962 -0.003791 -0.060606 0.405150 -0.602829 2 C -0.051633 0.054969 -0.065976 0.027586 0.142023 0.413895 3 C -0.206312 -0.001135 0.031923 -0.012175 -0.012711 0.022582 4 C 0.166773 -0.001515 0.035471 -0.009788 0.012656 -0.011959 5 C -0.049498 0.000297 0.001494 0.000063 0.006835 0.026320 6 C -0.264746 0.000379 -0.006064 0.006257 -0.026541 0.034510 7 C -0.784527 -0.000689 -0.011384 0.018132 -0.008643 0.119234 8 H 0.015346 -0.000042 0.000000 0.000062 -0.001009 -0.013338 9 H -0.000287 -0.000001 -0.000000 -0.000002 0.000139 0.000152 10 Br 0.000425 0.000002 0.000019 -0.000038 -0.000099 0.000142 11 H 0.001497 -0.000002 -0.000000 0.000012 0.000046 -0.000051 12 H 0.011584 -0.000023 0.000415 -0.000934 0.000787 -0.000510 13 C 8.993747 0.403508 0.376590 0.390973 -0.365672 -0.320999 14 H 0.403508 0.548804 -0.028211 -0.023763 -0.001596 -0.006411 15 H 0.376590 -0.028211 0.556508 -0.028759 -0.003426 0.003852 16 H 0.390973 -0.023763 -0.028759 0.533815 0.009524 0.002699 17 O -0.365672 -0.001596 -0.003426 0.009524 8.046993 0.281365 18 C -0.320999 -0.006411 0.003852 0.002699 0.281365 5.295967 19 C 0.183058 0.004877 -0.005321 0.001473 -0.106659 -0.012592 20 O -0.238974 -0.008915 0.011452 -0.000891 -0.038383 -0.065498 21 H -0.019808 -0.000129 0.000072 0.000016 0.011053 -0.013732 22 H 0.051557 0.001111 -0.000526 0.000073 -0.009751 -0.065977 23 H -0.040493 -0.000036 0.000047 0.000115 -0.048108 0.472763 24 H 0.024814 0.000079 -0.000111 0.000001 -0.043111 0.384785 19 20 21 22 23 24 1 C -0.452612 0.346008 -0.014374 -0.003475 0.017544 -0.016716 2 C -0.184842 -0.147082 0.032322 -0.029549 -0.079200 0.012408 3 C -0.064492 -0.015873 0.006692 -0.007301 0.016337 -0.001322 4 C -0.036670 -0.025583 0.001233 -0.001786 -0.003843 0.000324 5 C 0.012856 0.019964 -0.000009 0.000158 0.000190 -0.000133 6 C 0.117253 0.131544 -0.003404 0.002830 0.025668 -0.002607 7 C 0.060006 0.034265 0.002864 0.004299 0.062323 -0.010782 8 H 0.002143 -0.002706 0.000400 0.000062 -0.001489 0.000171 9 H 0.000027 0.000147 -0.000004 0.000001 -0.000038 0.000000 10 Br -0.000332 0.000069 -0.000003 0.000003 0.000001 0.000001 11 H 0.000009 0.000023 0.000000 0.000000 -0.000000 0.000000 12 H 0.000928 0.000059 -0.000006 0.000024 -0.000077 0.000009 13 C 0.183058 -0.238974 -0.019808 0.051557 -0.040493 0.024814 14 H 0.004877 -0.008915 -0.000129 0.001111 -0.000036 0.000079 15 H -0.005321 0.011452 0.000072 -0.000526 0.000047 -0.000111 16 H 0.001473 -0.000891 0.000016 0.000073 0.000115 0.000001 17 O -0.106659 -0.038383 0.011053 -0.009751 -0.048108 -0.043111 18 C -0.012592 -0.065498 -0.013732 -0.065977 0.472763 0.384785 19 C 5.431092 0.248638 0.384194 0.454503 -0.097514 -0.007145 20 O 0.248638 8.175193 -0.042463 -0.078123 -0.008743 0.008856 21 H 0.384194 -0.042463 0.590027 -0.048317 -0.003377 0.002365 22 H 0.454503 -0.078123 -0.048317 0.618807 0.006451 -0.005053 23 H -0.097514 -0.008743 -0.003377 0.006451 0.610261 -0.044480 24 H -0.007145 0.008856 0.002365 -0.005053 -0.044480 0.579169 Mulliken charges: 1 1 C -0.427054 2 C 0.932934 3 C -0.291910 4 C -0.455183 5 C 0.516712 6 C -0.366435 7 C -0.232733 8 H 0.103611 9 H 0.104171 10 Br -0.050912 11 H 0.104885 12 H 0.079007 13 C -0.458816 14 H 0.132403 15 H 0.135725 16 H 0.146156 17 O -0.250864 18 C 0.055629 19 C 0.067122 20 O -0.302987 21 H 0.114388 22 H 0.109979 23 H 0.115697 24 H 0.118475 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.427054 2 C 0.932934 3 C -0.212904 4 C -0.350297 5 C 0.516712 6 C -0.262264 7 C -0.129121 10 Br -0.050912 13 C -0.044532 17 O -0.250864 18 C 0.289801 19 C 0.291488 20 O -0.302987 Electronic spatial extent (au): = 4382.0536 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3290 Y= -0.5757 Z= 0.2983 Tot= 2.4176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.0787 YY= -81.6716 ZZ= -94.6999 XY= 4.4529 XZ= -1.1583 YZ= -0.4863 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7380 YY= 6.1452 ZZ= -6.8832 XY= 4.4529 XZ= -1.1583 YZ= -0.4863 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 41.9599 YYY= -7.7151 ZZZ= 3.9954 XYY= 19.8588 XXY= -20.2479 XXZ= 7.2527 XZZ= 36.4202 YZZ= -4.4388 YYZ= 1.1569 XYZ= 9.1189 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3937.8450 YYYY= -627.8713 ZZZZ= -300.0326 XXXY= 56.2286 XXXZ= -18.3759 YYYX= -2.3813 YYYZ= 18.8074 ZZZX= -9.5217 ZZZY= -7.5210 XXYY= -759.6136 XXZZ= -769.1353 YYZZ= -154.8022 XXYZ= -20.4463 YYXZ= 3.4278 ZZXY= 4.1878 N-N= 1.068239665134D+03 E-N=-9.544952854387D+03 KE= 3.107931342922D+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 0.015965572 -0.010389402 -0.009694785 2 6 -0.005490540 -0.004651251 -0.048135451 3 6 0.056084049 -0.001324491 -0.032280478 4 6 0.056547783 0.000501162 0.033229613 5 6 0.000013110 0.000324942 0.035817574 6 6 -0.056796378 0.003162861 0.033000682 7 6 -0.056855109 0.001607042 -0.031571620 8 1 0.011383986 -0.002960237 0.002750163 9 1 0.012231917 -0.000786145 -0.005308150 10 35 0.000041436 -0.000090353 0.011802213 11 1 -0.012020251 0.000116881 -0.005852746 12 1 -0.010317724 -0.000801090 0.004093233 13 6 0.011910657 -0.004532802 -0.005981663 14 1 -0.003579052 0.002552100 0.014703226 15 1 -0.012778302 -0.004819066 0.000990093 16 1 -0.001330804 0.014099895 -0.003048769 17 8 0.011276755 0.004530695 0.000513973 18 6 -0.011523755 0.013562728 -0.004665073 19 6 -0.013053060 0.003502962 -0.014390616 20 8 -0.002738165 -0.004814210 0.015808231 21 1 0.015200396 -0.001051450 0.000209802 22 1 -0.008182111 0.005772804 0.009481168 23 1 0.002524195 -0.001739618 -0.012899750 24 1 0.001485396 -0.011773959 0.011429127 ------------------------------------------------------------------- Cartesian Forces: Max 0.056855109 RMS 0.018551875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051469843 RMS 0.012017252 Search for a local minimum. Step number 1 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00332 0.01052 0.01473 0.01763 Eigenvalues --- 0.02795 0.02814 0.02820 0.02841 0.02860 Eigenvalues --- 0.02861 0.02867 0.02873 0.04853 0.05182 Eigenvalues --- 0.05215 0.05430 0.05456 0.05700 0.06121 Eigenvalues --- 0.08502 0.09472 0.10550 0.10975 0.11122 Eigenvalues --- 0.11979 0.15423 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18667 Eigenvalues --- 0.19376 0.21973 0.21999 0.22965 0.23996 Eigenvalues --- 0.24979 0.24999 0.28234 0.28444 0.29168 Eigenvalues --- 0.31747 0.31778 0.31935 0.32004 0.32150 Eigenvalues --- 0.32162 0.32329 0.33192 0.33197 0.33497 Eigenvalues --- 0.33584 0.37190 0.38811 0.42364 0.43174 Eigenvalues --- 0.49784 0.50342 0.55819 0.56368 0.56652 Eigenvalues --- 0.56970 RFO step: Lambda=-3.65717898D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04592653 RMS(Int)= 0.00084836 Iteration 2 RMS(Cart)= 0.00111149 RMS(Int)= 0.00007722 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00007722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89653 -0.00246 0.00000 -0.00748 -0.00748 2.88905 R2 2.91630 -0.01080 0.00000 -0.03387 -0.03387 2.88243 R3 2.69694 0.00698 0.00000 0.01473 0.01470 2.71164 R4 2.70640 0.00229 0.00000 0.00398 0.00399 2.71039 R5 2.54632 0.05033 0.00000 0.08481 0.08481 2.63113 R6 2.54578 0.04981 0.00000 0.08384 0.08384 2.62962 R7 2.53624 0.05124 0.00000 0.08485 0.08484 2.62108 R8 2.08038 -0.01103 0.00000 -0.02962 -0.02962 2.05076 R9 2.53448 0.05124 0.00000 0.08473 0.08473 2.61921 R10 2.08707 -0.01335 0.00000 -0.03623 -0.03623 2.05085 R11 2.53295 0.05124 0.00000 0.08447 0.08448 2.61743 R12 3.57464 0.01180 0.00000 0.05285 0.05285 3.62749 R13 2.53759 0.05147 0.00000 0.08544 0.08545 2.62304 R14 2.08715 -0.01329 0.00000 -0.03608 -0.03608 2.05108 R15 2.08188 -0.01143 0.00000 -0.03076 -0.03076 2.05112 R16 2.10570 -0.01443 0.00000 -0.04031 -0.04031 2.06539 R17 2.10247 -0.01324 0.00000 -0.03678 -0.03678 2.06569 R18 2.10548 -0.01431 0.00000 -0.03996 -0.03996 2.06552 R19 2.66237 0.00974 0.00000 0.02135 0.02136 2.68373 R20 2.87309 -0.00208 0.00000 -0.00522 -0.00526 2.86783 R21 2.11252 -0.01235 0.00000 -0.03485 -0.03485 2.07767 R22 2.10962 -0.01633 0.00000 -0.04588 -0.04588 2.06374 R23 2.66642 0.01084 0.00000 0.02298 0.02303 2.68945 R24 2.10837 -0.01508 0.00000 -0.04228 -0.04228 2.06610 R25 2.11310 -0.01259 0.00000 -0.03555 -0.03555 2.07754 A1 1.98265 0.00144 0.00000 0.00700 0.00721 1.98986 A2 1.90828 0.00317 0.00000 0.01338 0.01327 1.92155 A3 1.96295 -0.00862 0.00000 -0.05208 -0.05200 1.91095 A4 1.89113 -0.00363 0.00000 -0.00848 -0.00859 1.88255 A5 1.86747 0.00689 0.00000 0.03744 0.03748 1.90495 A6 1.84504 0.00078 0.00000 0.00361 0.00346 1.84850 A7 2.12064 -0.00113 0.00000 -0.00384 -0.00384 2.11680 A8 2.12190 -0.00425 0.00000 -0.01475 -0.01475 2.10715 A9 2.03998 0.00538 0.00000 0.01865 0.01864 2.05862 A10 2.12933 -0.00309 0.00000 -0.01178 -0.01180 2.11754 A11 2.10577 0.00029 0.00000 -0.00049 -0.00049 2.10528 A12 2.04806 0.00280 0.00000 0.01224 0.01224 2.06030 A13 2.09131 -0.00119 0.00000 -0.00358 -0.00360 2.08771 A14 2.08578 0.00134 0.00000 0.00559 0.00559 2.09136 A15 2.10605 -0.00014 0.00000 -0.00196 -0.00195 2.10410 A16 2.08488 0.00319 0.00000 0.01242 0.01241 2.09729 A17 2.09898 -0.00165 0.00000 -0.00638 -0.00639 2.09259 A18 2.09927 -0.00153 0.00000 -0.00596 -0.00597 2.09331 A19 2.09218 -0.00172 0.00000 -0.00571 -0.00572 2.08647 A20 2.10967 -0.00046 0.00000 -0.00384 -0.00384 2.10583 A21 2.08132 0.00218 0.00000 0.00957 0.00957 2.09089 A22 2.12838 -0.00254 0.00000 -0.00968 -0.00971 2.11868 A23 2.10625 -0.00179 0.00000 -0.01067 -0.01070 2.09555 A24 2.04852 0.00434 0.00000 0.02047 0.02044 2.06895 A25 1.93389 -0.00611 0.00000 -0.02992 -0.03007 1.90383 A26 1.96987 -0.00218 0.00000 -0.01063 -0.01071 1.95916 A27 1.93924 -0.00139 0.00000 -0.00869 -0.00882 1.93042 A28 1.84207 0.00506 0.00000 0.02879 0.02869 1.87076 A29 1.87603 0.00373 0.00000 0.01807 0.01789 1.89391 A30 1.89795 0.00157 0.00000 0.00591 0.00584 1.90379 A31 1.86401 -0.00170 0.00000 0.00006 -0.00008 1.86393 A32 1.75601 0.00264 0.00000 0.01209 0.01198 1.76799 A33 1.91236 0.00049 0.00000 0.01389 0.01404 1.92640 A34 1.91891 -0.00112 0.00000 -0.00730 -0.00739 1.91152 A35 1.95675 -0.00296 0.00000 -0.01806 -0.01813 1.93862 A36 1.99022 0.00189 0.00000 0.01203 0.01209 2.00231 A37 1.92235 -0.00068 0.00000 -0.01011 -0.01010 1.91225 A38 1.78180 -0.00024 0.00000 0.00072 0.00066 1.78245 A39 1.99000 0.00152 0.00000 0.00981 0.00986 1.99986 A40 1.94399 -0.00157 0.00000 -0.01303 -0.01307 1.93092 A41 1.92135 -0.00023 0.00000 -0.00567 -0.00567 1.91568 A42 1.89443 0.00194 0.00000 0.02238 0.02246 1.91689 A43 1.92553 -0.00123 0.00000 -0.01193 -0.01193 1.91360 A44 1.88240 0.00027 0.00000 0.00272 0.00268 1.88508 D1 0.59439 -0.00059 0.00000 0.02458 0.02462 0.61901 D2 -2.58776 -0.00039 0.00000 0.02677 0.02682 -2.56094 D3 -1.52027 0.00080 0.00000 0.02106 0.02101 -1.49926 D4 1.58076 0.00100 0.00000 0.02326 0.02321 1.60397 D5 2.71894 0.00302 0.00000 0.03952 0.03952 2.75847 D6 -0.46321 0.00321 0.00000 0.04172 0.04172 -0.42149 D7 3.04910 -0.00275 0.00000 -0.01903 -0.01894 3.03016 D8 -1.17251 -0.00193 0.00000 -0.00988 -0.00980 -1.18231 D9 0.96474 -0.00250 0.00000 -0.01636 -0.01632 0.94842 D10 -1.10985 -0.00036 0.00000 -0.00344 -0.00343 -1.11327 D11 0.95173 0.00046 0.00000 0.00571 0.00571 0.95744 D12 3.08898 -0.00011 0.00000 -0.00077 -0.00081 3.08817 D13 0.87223 0.00222 0.00000 0.01522 0.01519 0.88742 D14 2.93381 0.00304 0.00000 0.02438 0.02433 2.95814 D15 -1.21212 0.00247 0.00000 0.01790 0.01780 -1.19432 D16 -1.73948 0.00434 0.00000 0.02295 0.02310 -1.71638 D17 2.37443 0.00288 0.00000 0.01123 0.01126 2.38568 D18 0.37755 -0.00376 0.00000 -0.02969 -0.02962 0.34793 D19 2.17509 0.00061 0.00000 0.00351 0.00396 2.17905 D20 -1.91930 0.00167 0.00000 0.00471 0.00441 -1.91489 D21 0.09384 0.00104 0.00000 0.01382 0.01387 0.10771 D22 3.12965 -0.00096 0.00000 -0.01384 -0.01386 3.11579 D23 -0.00495 -0.00061 0.00000 -0.00863 -0.00867 -0.01362 D24 0.02679 -0.00093 0.00000 -0.01522 -0.01527 0.01152 D25 -3.10781 -0.00059 0.00000 -0.01000 -0.01008 -3.11789 D26 -3.12009 0.00057 0.00000 0.00873 0.00876 -3.11133 D27 0.01134 0.00153 0.00000 0.02322 0.02315 0.03448 D28 -0.01727 0.00063 0.00000 0.01037 0.01042 -0.00685 D29 3.11416 0.00158 0.00000 0.02486 0.02480 3.13896 D30 -0.01728 0.00068 0.00000 0.01045 0.01040 -0.00688 D31 3.13424 0.00030 0.00000 0.00449 0.00444 3.13868 D32 3.11754 0.00034 0.00000 0.00536 0.00529 3.12283 D33 -0.01413 -0.00004 0.00000 -0.00060 -0.00066 -0.01479 D34 -0.00282 0.00002 0.00000 0.00012 0.00008 -0.00274 D35 -3.13355 -0.00056 0.00000 -0.00873 -0.00874 3.14090 D36 3.12873 0.00041 0.00000 0.00619 0.00612 3.13486 D37 -0.00199 -0.00017 0.00000 -0.00266 -0.00270 -0.00469 D38 0.01205 -0.00030 0.00000 -0.00474 -0.00475 0.00730 D39 -3.12498 -0.00066 0.00000 -0.01022 -0.01020 -3.13518 D40 -3.14041 0.00028 0.00000 0.00411 0.00407 -3.13634 D41 0.00574 -0.00009 0.00000 -0.00137 -0.00138 0.00436 D42 -0.00172 -0.00006 0.00000 -0.00076 -0.00070 -0.00242 D43 -3.13346 -0.00095 0.00000 -0.01463 -0.01471 3.13502 D44 3.13539 0.00030 0.00000 0.00459 0.00467 3.14006 D45 0.00365 -0.00059 0.00000 -0.00927 -0.00934 -0.00569 D46 -0.65661 0.00216 0.00000 0.02627 0.02632 -0.63029 D47 1.40697 0.00033 0.00000 0.01746 0.01759 1.42455 D48 -2.76115 -0.00092 0.00000 0.00917 0.00927 -2.75188 D49 0.69564 -0.00155 0.00000 -0.01789 -0.01795 0.67769 D50 2.76703 -0.00123 0.00000 -0.01945 -0.01952 2.74751 D51 -1.32312 -0.00299 0.00000 -0.03858 -0.03862 -1.36174 D52 -1.33519 -0.00234 0.00000 -0.03312 -0.03308 -1.36826 D53 0.73620 -0.00202 0.00000 -0.03469 -0.03464 0.70156 D54 2.92924 -0.00378 0.00000 -0.05381 -0.05374 2.87550 D55 2.74842 -0.00045 0.00000 -0.01390 -0.01387 2.73456 D56 -1.46338 -0.00013 0.00000 -0.01546 -0.01543 -1.47881 D57 0.72966 -0.00190 0.00000 -0.03459 -0.03453 0.69513 D58 -0.48439 -0.00036 0.00000 0.00118 0.00123 -0.48316 D59 -2.60384 -0.00188 0.00000 -0.00797 -0.00793 -2.61177 D60 1.57018 -0.00145 0.00000 -0.00390 -0.00383 1.56635 Item Value Threshold Converged? Maximum Force 0.051470 0.000450 NO RMS Force 0.012017 0.000300 NO Maximum Displacement 0.172598 0.001800 NO RMS Displacement 0.045967 0.001200 NO Predicted change in Energy=-2.004641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027636 -0.007464 -0.027103 2 6 0 0.019186 -0.010737 1.501691 3 6 0 1.204926 0.006227 2.231300 4 6 0 1.198016 0.033845 3.618024 5 6 0 -0.010305 0.053187 4.296742 6 6 0 -1.203670 0.048255 3.593671 7 6 0 -1.180547 0.015014 2.206210 8 1 0 -2.125261 0.005366 1.671861 9 1 0 -2.154354 0.069270 4.116943 10 35 0 -0.029234 0.090294 6.215876 11 1 0 2.136819 0.043867 4.162396 12 1 0 2.165137 0.009496 1.725653 13 6 0 1.178303 -0.796835 -0.643103 14 1 0 1.043926 -0.837278 -1.727016 15 1 0 2.148359 -0.329343 -0.455109 16 1 0 1.193575 -1.819237 -0.256890 17 8 0 0.105736 1.339049 -0.516852 18 6 0 -1.217777 1.732116 -0.849557 19 6 0 -1.786526 0.433329 -1.390626 20 8 0 -1.215753 -0.531329 -0.513623 21 1 0 -2.877164 0.364970 -1.355849 22 1 0 -1.437717 0.255905 -2.418006 23 1 0 -1.758824 2.055751 0.051184 24 1 0 -1.184718 2.551710 -1.570546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528821 0.000000 3 C 2.546878 1.392335 0.000000 4 C 3.828635 2.422910 1.387016 0.000000 5 C 4.324437 2.795937 2.396881 1.386027 0.000000 6 C 3.824817 2.423888 2.767517 2.401852 1.385082 7 C 2.539271 1.391535 2.385621 2.766069 2.396090 8 H 2.742555 2.151248 3.376850 3.851302 3.371249 9 H 4.684024 3.401502 3.852841 3.389477 2.151634 10 Br 6.244004 4.715516 4.172177 2.873702 1.919587 11 H 4.690756 3.400986 2.144522 1.085262 2.151343 12 H 2.764300 2.157701 1.085217 2.125319 3.368227 13 C 1.525318 2.561571 2.984596 4.341385 5.151446 14 H 2.147356 3.486806 4.050394 5.417753 6.179805 15 H 2.187295 2.909287 2.866961 4.198270 5.233186 16 H 2.166734 2.782529 3.086024 4.295217 5.068615 17 O 1.434939 2.429801 3.246071 4.471447 4.983733 18 C 2.292079 3.177418 4.282507 5.355321 5.546277 19 C 2.311856 3.438501 4.716943 5.844113 5.970395 20 O 1.434277 2.420244 3.699089 4.818320 4.993433 21 H 3.215919 4.086017 5.446081 6.438645 6.345697 22 H 2.816565 4.190190 5.353686 6.590148 6.867782 23 H 2.730279 3.087987 4.211564 5.055032 5.009225 24 H 3.225118 4.177818 5.161774 6.240058 6.484360 6 7 8 9 10 6 C 0.000000 7 C 1.388052 0.000000 8 H 2.131788 1.085405 0.000000 9 H 1.085383 2.145261 2.446090 0.000000 10 Br 2.873504 4.172363 5.004859 2.986988 0.000000 11 H 3.388559 3.851288 4.936555 4.291489 2.985083 12 H 3.852252 3.380025 4.290737 4.937594 4.998389 13 C 4.933378 3.787064 4.112921 5.874928 7.020737 14 H 5.843421 4.598364 4.722940 6.723294 8.068556 15 H 5.269847 4.275841 4.785379 6.290936 7.029939 16 H 4.905214 3.881726 4.250168 5.822843 6.858445 17 O 4.503009 3.289781 3.398017 5.309651 6.848886 18 C 4.751617 3.505359 3.187905 5.320560 7.350413 19 C 5.033013 3.671434 3.110743 5.531831 7.814386 20 O 4.148003 2.774386 2.427259 4.762755 6.861516 21 H 5.234370 3.960964 3.140334 5.528231 8.094268 22 H 6.019813 4.637622 4.154816 6.576774 8.749581 23 H 4.109434 3.023764 2.639118 4.542350 6.697606 24 H 5.739057 4.549585 4.228675 6.280942 8.247550 11 12 13 14 15 11 H 0.000000 12 H 2.437150 0.000000 13 C 4.971756 2.689799 0.000000 14 H 6.054421 3.727608 1.092959 0.000000 15 H 4.632577 2.206993 1.093114 1.759408 0.000000 16 H 4.887838 2.866823 1.093024 1.774235 1.780643 17 O 5.262905 3.322300 2.393395 2.661033 2.638115 18 C 6.262841 4.587291 3.489902 3.533699 3.966872 19 C 6.810314 5.050394 3.295801 3.120747 4.115845 20 O 5.782365 4.091120 2.412210 2.583036 3.370677 21 H 7.462852 5.920035 4.278389 4.118024 5.152600 22 H 7.491593 5.496470 3.331981 2.798405 4.129820 23 H 6.010472 4.731646 4.152830 4.403070 4.605549 24 H 7.084385 5.343155 4.201996 4.059135 4.544674 16 17 18 19 20 16 H 0.000000 17 O 3.350485 0.000000 18 C 4.333357 1.420170 0.000000 19 C 3.903897 2.272546 1.517590 0.000000 20 O 2.743990 2.290121 2.288239 1.423194 0.000000 21 H 4.748620 3.248144 2.208843 1.093332 2.067120 22 H 3.987522 2.677654 2.165087 1.099389 2.072602 23 H 4.881301 2.076755 1.099457 2.170677 2.703131 24 H 5.146566 2.060603 1.092086 2.209544 3.259321 21 22 23 24 21 H 0.000000 22 H 1.792229 0.000000 23 H 2.467624 3.072370 0.000000 24 H 2.773500 2.460267 1.790414 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450449 0.501757 -0.156013 2 6 0 -0.929697 0.346715 -0.132121 3 6 0 -0.101327 1.400584 0.244390 4 6 0 1.276741 1.251834 0.295530 5 6 0 1.846169 0.029688 -0.025691 6 6 0 1.042983 -1.037487 -0.392411 7 6 0 -0.334146 -0.871599 -0.444209 8 1 0 -0.947590 -1.716907 -0.739581 9 1 0 1.480050 -1.999684 -0.639805 10 35 0 3.752562 -0.184772 0.041283 11 1 0 1.899628 2.090435 0.589729 12 1 0 -0.521158 2.363135 0.518127 13 6 0 -2.926574 1.885366 -0.586740 14 1 0 -4.014997 1.873949 -0.685556 15 1 0 -2.676939 2.656067 0.147156 16 1 0 -2.493246 2.157892 -1.552481 17 8 0 -2.993800 0.234555 1.144919 18 6 0 -3.458302 -1.107395 1.127921 19 6 0 -3.985630 -1.221555 -0.290519 20 8 0 -3.018293 -0.484109 -1.029380 21 1 0 -4.042677 -2.243964 -0.673663 22 1 0 -4.969391 -0.738655 -0.378148 23 1 0 -2.624095 -1.803377 1.296788 24 1 0 -4.211112 -1.242903 1.907386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8744085 0.2339821 0.2217784 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1056.1788672223 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.33D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 8.89D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999903 0.013836 0.000597 -0.001302 Ang= 1.59 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.41941419 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004419479 -0.003001310 -0.001518552 2 6 -0.002011422 -0.000869174 -0.002554419 3 6 0.004108038 0.000582889 -0.002325179 4 6 0.004778509 0.000582927 0.004504211 5 6 -0.000038424 -0.000014162 -0.001020028 6 6 -0.004419779 0.000581624 0.004152008 7 6 -0.005224644 0.000256505 -0.001696184 8 1 0.003068583 -0.001661077 0.000538077 9 1 0.002324357 -0.000197934 -0.000474230 10 35 0.000052457 -0.000091079 -0.001086761 11 1 -0.002207061 -0.000024085 -0.000631924 12 1 -0.002048082 -0.000572763 0.000581256 13 6 0.001922701 -0.001139265 -0.002488829 14 1 -0.001179348 0.000538882 0.001786968 15 1 -0.002400004 -0.000010476 0.001538175 16 1 -0.000333405 0.001757398 0.000057132 17 8 0.003181687 0.001533259 0.000249345 18 6 -0.004743563 0.001651860 0.001122267 19 6 -0.000139047 0.002469923 -0.005577675 20 8 -0.000753820 -0.000992670 0.003770393 21 1 0.002165250 -0.001282562 0.001437897 22 1 -0.002467451 0.000838123 0.000967896 23 1 0.000057280 0.000903553 -0.002314149 24 1 0.001887708 -0.001840383 0.000982304 ------------------------------------------------------------------- Cartesian Forces: Max 0.005577675 RMS 0.002222804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003330563 RMS 0.001168342 Search for a local minimum. Step number 2 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.95D-02 DEPred=-2.00D-02 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3112D-01 Trust test= 9.72D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00333 0.01050 0.01460 0.01780 Eigenvalues --- 0.02794 0.02814 0.02820 0.02841 0.02859 Eigenvalues --- 0.02861 0.02867 0.02873 0.04796 0.05150 Eigenvalues --- 0.05315 0.05390 0.05669 0.05753 0.06186 Eigenvalues --- 0.08424 0.09619 0.10595 0.10964 0.11086 Eigenvalues --- 0.12067 0.15454 0.15890 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.18832 Eigenvalues --- 0.19440 0.21999 0.22013 0.22992 0.23880 Eigenvalues --- 0.24995 0.25000 0.28152 0.28483 0.29172 Eigenvalues --- 0.31618 0.31766 0.31889 0.31976 0.32125 Eigenvalues --- 0.32157 0.32300 0.33040 0.33194 0.33427 Eigenvalues --- 0.33566 0.37239 0.38876 0.42378 0.42868 Eigenvalues --- 0.50225 0.50453 0.55817 0.56533 0.56959 Eigenvalues --- 0.58052 RFO step: Lambda=-2.31434391D-03 EMin= 2.29995021D-03 Quartic linear search produced a step of 0.10544. Iteration 1 RMS(Cart)= 0.13154646 RMS(Int)= 0.00470702 Iteration 2 RMS(Cart)= 0.00759048 RMS(Int)= 0.00005812 Iteration 3 RMS(Cart)= 0.00002100 RMS(Int)= 0.00005653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88905 -0.00000 -0.00079 0.00077 -0.00002 2.88904 R2 2.88243 -0.00246 -0.00357 -0.00598 -0.00956 2.87288 R3 2.71164 0.00229 0.00155 0.00339 0.00489 2.71653 R4 2.71039 0.00061 0.00042 -0.00041 0.00002 2.71041 R5 2.63113 0.00281 0.00894 -0.00306 0.00587 2.63700 R6 2.62962 0.00282 0.00884 -0.00292 0.00592 2.63554 R7 2.62108 0.00266 0.00895 -0.00362 0.00531 2.62639 R8 2.05076 -0.00208 -0.00312 -0.00372 -0.00684 2.04392 R9 2.61921 0.00105 0.00893 -0.00685 0.00209 2.62130 R10 2.05085 -0.00223 -0.00382 -0.00358 -0.00740 2.04345 R11 2.61743 0.00120 0.00891 -0.00653 0.00238 2.61981 R12 3.62749 -0.00109 0.00557 -0.01188 -0.00631 3.62118 R13 2.62304 0.00280 0.00901 -0.00335 0.00567 2.62871 R14 2.05108 -0.00227 -0.00380 -0.00374 -0.00754 2.04353 R15 2.05112 -0.00292 -0.00324 -0.00635 -0.00960 2.04152 R16 2.06539 -0.00165 -0.00425 -0.00142 -0.00567 2.05972 R17 2.06569 -0.00187 -0.00388 -0.00251 -0.00639 2.05930 R18 2.06552 -0.00163 -0.00421 -0.00139 -0.00561 2.05991 R19 2.68373 0.00251 0.00225 0.00519 0.00742 2.69115 R20 2.86783 0.00017 -0.00055 0.00274 0.00219 2.87002 R21 2.07767 -0.00166 -0.00367 -0.00209 -0.00577 2.07191 R22 2.06374 -0.00197 -0.00484 -0.00200 -0.00683 2.05691 R23 2.68945 0.00333 0.00243 0.00625 0.00874 2.69818 R24 2.06610 -0.00203 -0.00446 -0.00257 -0.00702 2.05907 R25 2.07754 -0.00182 -0.00375 -0.00259 -0.00634 2.07120 A1 1.98986 0.00026 0.00076 0.00125 0.00202 1.99188 A2 1.92155 0.00065 0.00140 0.00165 0.00305 1.92460 A3 1.91095 -0.00141 -0.00548 -0.00549 -0.01095 1.89999 A4 1.88255 -0.00093 -0.00091 -0.00499 -0.00587 1.87668 A5 1.90495 0.00145 0.00395 0.00784 0.01184 1.91679 A6 1.84850 -0.00002 0.00037 -0.00026 0.00001 1.84851 A7 2.11680 -0.00147 -0.00040 -0.00650 -0.00690 2.10990 A8 2.10715 0.00089 -0.00155 0.00493 0.00338 2.11053 A9 2.05862 0.00057 0.00197 0.00150 0.00345 2.06207 A10 2.11754 -0.00018 -0.00124 0.00096 -0.00031 2.11723 A11 2.10528 -0.00037 -0.00005 -0.00294 -0.00298 2.10230 A12 2.06030 0.00055 0.00129 0.00196 0.00326 2.06356 A13 2.08771 -0.00131 -0.00038 -0.00618 -0.00658 2.08113 A14 2.09136 0.00123 0.00059 0.00660 0.00719 2.09856 A15 2.10410 0.00008 -0.00021 -0.00040 -0.00060 2.10350 A16 2.09729 0.00251 0.00131 0.00934 0.01065 2.10793 A17 2.09259 -0.00133 -0.00067 -0.00498 -0.00567 2.08692 A18 2.09331 -0.00118 -0.00063 -0.00435 -0.00500 2.08831 A19 2.08647 -0.00105 -0.00060 -0.00456 -0.00514 2.08132 A20 2.10583 -0.00020 -0.00041 -0.00191 -0.00234 2.10349 A21 2.09089 0.00125 0.00101 0.00646 0.00745 2.09834 A22 2.11868 -0.00054 -0.00102 -0.00092 -0.00201 2.11667 A23 2.09555 -0.00084 -0.00113 -0.00548 -0.00669 2.08886 A24 2.06895 0.00138 0.00216 0.00634 0.00841 2.07737 A25 1.90383 -0.00133 -0.00317 -0.00338 -0.00658 1.89725 A26 1.95916 -0.00228 -0.00113 -0.01541 -0.01661 1.94255 A27 1.93042 -0.00030 -0.00093 -0.00255 -0.00355 1.92687 A28 1.87076 0.00209 0.00303 0.01382 0.01681 1.88757 A29 1.89391 0.00103 0.00189 0.00725 0.00912 1.90303 A30 1.90379 0.00096 0.00062 0.00147 0.00198 1.90577 A31 1.86393 -0.00001 -0.00001 0.01004 0.00974 1.87367 A32 1.76799 0.00011 0.00126 0.00576 0.00677 1.77476 A33 1.92640 0.00011 0.00148 0.00968 0.01118 1.93758 A34 1.91152 -0.00064 -0.00078 -0.01892 -0.01965 1.89187 A35 1.93862 0.00036 -0.00191 0.00727 0.00527 1.94389 A36 2.00231 0.00035 0.00127 -0.00151 -0.00014 2.00217 A37 1.91225 -0.00029 -0.00107 -0.00179 -0.00285 1.90940 A38 1.78245 0.00005 0.00007 0.00535 0.00523 1.78769 A39 1.99986 0.00035 0.00104 -0.00082 0.00026 2.00012 A40 1.93092 0.00057 -0.00138 0.00841 0.00692 1.93784 A41 1.91568 -0.00081 -0.00060 -0.02117 -0.02174 1.89393 A42 1.91689 0.00032 0.00237 0.01233 0.01468 1.93157 A43 1.91360 -0.00046 -0.00126 -0.00326 -0.00448 1.90912 A44 1.88508 -0.00002 0.00028 0.00527 0.00543 1.89051 D1 0.61901 0.00048 0.00260 0.18366 0.18627 0.80528 D2 -2.56094 0.00045 0.00283 0.18148 0.18431 -2.37663 D3 -1.49926 0.00102 0.00222 0.18804 0.19022 -1.30905 D4 1.60397 0.00099 0.00245 0.18586 0.18826 1.79223 D5 2.75847 0.00149 0.00417 0.19060 0.19481 2.95328 D6 -0.42149 0.00146 0.00440 0.18842 0.19285 -0.22863 D7 3.03016 -0.00023 -0.00200 0.01916 0.01717 3.04733 D8 -1.18231 0.00009 -0.00103 0.02463 0.02360 -1.15872 D9 0.94842 -0.00049 -0.00172 0.01391 0.01222 0.96064 D10 -1.11327 0.00009 -0.00036 0.01844 0.01811 -1.09516 D11 0.95744 0.00041 0.00060 0.02391 0.02454 0.98198 D12 3.08817 -0.00016 -0.00009 0.01319 0.01316 3.10134 D13 0.88742 0.00032 0.00160 0.01952 0.02106 0.90848 D14 2.95814 0.00064 0.00256 0.02499 0.02749 2.98562 D15 -1.19432 0.00007 0.00188 0.01426 0.01611 -1.17821 D16 -1.71638 0.00065 0.00244 -0.01860 -0.01614 -1.73252 D17 2.38568 0.00053 0.00119 -0.01787 -0.01669 2.36900 D18 0.34793 -0.00069 -0.00312 -0.02440 -0.02753 0.32039 D19 2.17905 0.00042 0.00042 0.00462 0.00511 2.18416 D20 -1.91489 0.00078 0.00047 0.00781 0.00822 -1.90667 D21 0.10771 0.00040 0.00146 0.00567 0.00715 0.11486 D22 3.11579 -0.00046 -0.00146 -0.01631 -0.01781 3.09798 D23 -0.01362 -0.00039 -0.00091 -0.01409 -0.01503 -0.02865 D24 0.01152 -0.00045 -0.00161 -0.01427 -0.01591 -0.00439 D25 -3.11789 -0.00038 -0.00106 -0.01204 -0.01313 -3.13102 D26 -3.11133 0.00040 0.00092 0.01295 0.01388 -3.09745 D27 0.03448 0.00100 0.00244 0.03324 0.03560 0.07008 D28 -0.00685 0.00033 0.00110 0.01066 0.01176 0.00491 D29 3.13896 0.00093 0.00262 0.03095 0.03347 -3.11075 D30 -0.00688 0.00026 0.00110 0.00820 0.00929 0.00241 D31 3.13868 0.00011 0.00047 0.00334 0.00380 -3.14071 D32 3.12283 0.00019 0.00056 0.00600 0.00653 3.12936 D33 -0.01479 0.00003 -0.00007 0.00113 0.00103 -0.01376 D34 -0.00274 0.00005 0.00001 0.00189 0.00190 -0.00084 D35 3.14090 -0.00021 -0.00092 -0.00638 -0.00730 3.13360 D36 3.13486 0.00021 0.00065 0.00680 0.00743 -3.14090 D37 -0.00469 -0.00005 -0.00028 -0.00146 -0.00177 -0.00646 D38 0.00730 -0.00017 -0.00050 -0.00544 -0.00596 0.00135 D39 -3.13518 -0.00038 -0.00108 -0.01265 -0.01374 3.13427 D40 -3.13634 0.00009 0.00043 0.00283 0.00325 -3.13309 D41 0.00436 -0.00012 -0.00015 -0.00438 -0.00453 -0.00017 D42 -0.00242 -0.00002 -0.00007 -0.00096 -0.00103 -0.00344 D43 3.13502 -0.00062 -0.00155 -0.02098 -0.02264 3.11238 D44 3.14006 0.00019 0.00049 0.00619 0.00674 -3.13639 D45 -0.00569 -0.00041 -0.00098 -0.01383 -0.01487 -0.02057 D46 -0.63029 0.00026 0.00278 0.03213 0.03497 -0.59532 D47 1.42455 0.00077 0.00185 0.04757 0.04953 1.47408 D48 -2.75188 0.00008 0.00098 0.03932 0.04037 -2.71151 D49 0.67769 -0.00012 -0.00189 -0.03004 -0.03186 0.64582 D50 2.74751 -0.00089 -0.00206 -0.05256 -0.05459 2.69292 D51 -1.36174 -0.00077 -0.00407 -0.05072 -0.05477 -1.41650 D52 -1.36826 -0.00046 -0.00349 -0.04736 -0.05080 -1.41906 D53 0.70156 -0.00123 -0.00365 -0.06987 -0.07353 0.62804 D54 2.87550 -0.00111 -0.00567 -0.06804 -0.07370 2.80180 D55 2.73456 -0.00065 -0.00146 -0.04978 -0.05121 2.68335 D56 -1.47881 -0.00141 -0.00163 -0.07229 -0.07394 -1.55274 D57 0.69513 -0.00129 -0.00364 -0.07045 -0.07411 0.62102 D58 -0.48316 -0.00042 0.00013 0.01349 0.01365 -0.46951 D59 -2.61177 -0.00047 -0.00084 0.02157 0.02075 -2.59102 D60 1.56635 0.00040 -0.00040 0.03119 0.03091 1.59726 Item Value Threshold Converged? Maximum Force 0.003331 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.607391 0.001800 NO RMS Displacement 0.132094 0.001200 NO Predicted change in Energy=-1.444855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015175 -0.032906 -0.024401 2 6 0 0.009258 -0.034245 1.504399 3 6 0 1.191994 0.134262 2.225507 4 6 0 1.189962 0.185820 3.614374 5 6 0 -0.012488 0.064293 4.295166 6 6 0 -1.203543 -0.105916 3.606425 7 6 0 -1.183769 -0.155973 2.216415 8 1 0 -2.110319 -0.316051 1.684450 9 1 0 -2.137790 -0.206990 4.141565 10 35 0 -0.024716 0.120816 6.210541 11 1 0 2.116665 0.317800 4.155770 12 1 0 2.137147 0.242294 1.710860 13 6 0 1.110616 -0.886947 -0.642315 14 1 0 0.975291 -0.900274 -1.723756 15 1 0 2.098351 -0.479132 -0.428810 16 1 0 1.055127 -1.907912 -0.264459 17 8 0 0.178581 1.306312 -0.520663 18 6 0 -1.113298 1.787568 -0.877725 19 6 0 -1.785930 0.521117 -1.377990 20 8 0 -1.267042 -0.472349 -0.493434 21 1 0 -2.872565 0.522528 -1.297472 22 1 0 -1.498155 0.305591 -2.413376 23 1 0 -1.634555 2.199065 -0.005334 24 1 0 -0.994230 2.566653 -1.628467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528812 0.000000 3 C 2.544589 1.395440 0.000000 4 C 3.829967 2.427856 1.389825 0.000000 5 C 4.320749 2.792590 2.395654 1.387131 0.000000 6 C 3.830601 2.427867 2.775467 2.411233 1.386344 7 C 2.544380 1.394667 2.393442 2.775916 2.396168 8 H 2.741910 2.145796 3.376506 3.855949 3.370667 9 H 4.692637 3.405041 3.856837 3.392074 2.148046 10 Br 6.236964 4.708818 4.166660 2.867011 1.916248 11 H 4.691811 3.405124 2.148167 1.081345 2.148718 12 H 2.754928 2.155692 1.081594 2.126902 3.366192 13 C 1.520262 2.558998 3.045307 4.390504 5.152178 14 H 2.135874 3.479111 4.088264 5.451726 6.175234 15 H 2.168475 2.880891 2.871086 4.196983 5.202586 16 H 2.157493 2.780886 3.223218 4.409902 5.081296 17 O 1.437527 2.434469 3.153118 4.401923 4.977080 18 C 2.305589 3.202132 4.204502 5.296184 5.562397 19 C 2.320156 3.440828 4.690722 5.821689 5.961416 20 O 1.434288 2.410853 3.715840 4.831577 4.979214 21 H 3.204413 4.057756 5.392844 6.383082 6.298224 22 H 2.848148 4.211501 5.365211 6.601067 6.875315 23 H 2.775549 3.157386 4.150836 5.013316 5.067805 24 H 3.217085 4.193627 5.054623 6.158445 6.505001 6 7 8 9 10 6 C 0.000000 7 C 1.391052 0.000000 8 H 2.135507 1.080327 0.000000 9 H 1.081392 2.149178 2.459688 0.000000 10 Br 2.867484 4.168100 5.002609 2.975433 0.000000 11 H 3.391917 3.857256 4.937265 4.286724 2.974289 12 H 3.856763 3.382703 4.284088 4.938144 4.993549 13 C 4.900728 3.737762 4.014247 5.822370 7.018989 14 H 5.812844 4.554171 4.634455 6.676370 8.061992 15 H 5.227324 4.227760 4.712257 6.237571 6.996309 16 H 4.830375 3.773152 4.043800 5.700957 6.870766 17 O 4.575753 3.389081 3.568424 5.421442 6.837824 18 C 4.868370 3.654589 3.461792 5.497374 7.362513 19 C 5.057345 3.706858 3.191334 5.578479 7.800508 20 O 4.116691 2.729525 2.340667 4.723540 6.843865 21 H 5.218120 3.957246 3.189999 5.536715 8.040017 22 H 6.041037 4.663351 4.189672 6.605991 8.750834 23 H 4.306217 3.268880 3.067170 4.820697 6.748911 24 H 5.881371 4.715054 4.531121 6.503391 8.268743 11 12 13 14 15 11 H 0.000000 12 H 2.446161 0.000000 13 C 5.048284 2.804707 0.000000 14 H 6.111896 3.801573 1.089957 0.000000 15 H 4.653366 2.258351 1.089733 1.765080 0.000000 16 H 5.061529 3.113846 1.090056 1.775177 1.776721 17 O 5.157747 3.154015 2.386185 2.636514 2.623312 18 C 6.158649 4.433287 3.486294 3.507487 3.956532 19 C 6.774518 5.000927 3.303611 3.124780 4.121781 20 O 5.804214 4.118024 2.418122 2.593236 3.366020 21 H 7.394064 5.850282 4.275697 4.124570 5.144696 22 H 7.498050 5.498068 3.371126 2.836833 4.182003 23 H 5.909789 4.582577 4.179137 4.401156 4.613747 24 H 6.942075 5.134128 4.162959 3.988443 4.503336 16 17 18 19 20 16 H 0.000000 17 O 3.341438 0.000000 18 C 4.328364 1.424097 0.000000 19 C 3.900223 2.282728 1.518748 0.000000 20 O 2.739660 2.292205 2.297508 1.427817 0.000000 21 H 4.732961 3.244571 2.207154 1.089614 2.052794 22 H 4.004583 2.719421 2.168546 1.096034 2.084414 23 H 4.916177 2.085674 1.096406 2.173156 2.740395 24 H 5.107065 2.047236 1.088469 2.207656 3.255498 21 22 23 24 21 H 0.000000 22 H 1.783621 0.000000 23 H 2.452155 3.066352 0.000000 24 H 2.795737 2.445900 1.783171 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.448347 0.481487 -0.215094 2 6 0 -0.927095 0.333056 -0.183036 3 6 0 -0.115850 1.369151 0.281337 4 6 0 1.264097 1.225008 0.362475 5 6 0 1.844465 0.027540 -0.029157 6 6 0 1.064801 -1.019224 -0.496446 7 6 0 -0.314835 -0.858175 -0.571887 8 1 0 -0.916318 -1.666265 -0.962165 9 1 0 1.522184 -1.948600 -0.807042 10 35 0 3.747382 -0.176899 0.066326 11 1 0 1.876230 2.039035 0.725738 12 1 0 -0.552212 2.305502 0.601773 13 6 0 -2.931855 1.801250 -0.794441 14 1 0 -4.019234 1.774745 -0.864522 15 1 0 -2.653153 2.639468 -0.156294 16 1 0 -2.515063 1.954669 -1.789915 17 8 0 -2.987942 0.367922 1.112468 18 6 0 -3.475065 -0.962043 1.260645 19 6 0 -3.974084 -1.264889 -0.141446 20 8 0 -3.005126 -0.610046 -0.960570 21 1 0 -3.986783 -2.323408 -0.399584 22 1 0 -4.970498 -0.838601 -0.304933 23 1 0 -2.669544 -1.645364 1.554438 24 1 0 -4.246819 -0.961670 2.028213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8635895 0.2333613 0.2230260 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1055.8261889339 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.54D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.74D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999583 0.028876 0.000517 -0.000646 Ang= 3.31 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42108352 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000945412 -0.000018406 -0.000441221 2 6 -0.002089303 0.000141624 0.000723984 3 6 0.000249804 0.001071303 -0.000126585 4 6 0.000257513 -0.000172140 -0.000403480 5 6 -0.000699723 -0.000142747 -0.001091576 6 6 0.001020798 -0.000126614 0.000716518 7 6 0.000105280 -0.000997602 0.000394064 8 1 0.000114169 0.000233108 -0.000846474 9 1 -0.000146401 -0.000023121 0.000276874 10 35 0.000014101 0.000173407 0.000799785 11 1 0.000120398 0.000063105 0.000223575 12 1 0.000483414 0.000089498 -0.000758568 13 6 -0.000058545 -0.000880649 -0.000510479 14 1 0.000030214 0.000015360 -0.000207401 15 1 0.000079184 0.000080796 0.000795866 16 1 0.000062545 -0.000202885 0.000305360 17 8 0.001096437 0.000047301 0.000914327 18 6 -0.001477928 -0.000303356 0.001528133 19 6 0.000623982 0.000843039 -0.001467644 20 8 0.001257740 0.000501683 -0.000739001 21 1 -0.000389504 0.000109144 0.000604199 22 1 -0.000349988 -0.000542298 0.000087778 23 1 0.000227316 0.000233912 0.000108504 24 1 0.000413908 -0.000193461 -0.000886539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002089303 RMS 0.000651658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003233196 RMS 0.000537504 Search for a local minimum. Step number 3 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.67D-03 DEPred=-1.44D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 8.4853D-01 1.5598D+00 Trust test= 1.16D+00 RLast= 5.20D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00242 0.00994 0.01483 0.01784 Eigenvalues --- 0.02805 0.02819 0.02838 0.02847 0.02861 Eigenvalues --- 0.02864 0.02868 0.02924 0.04761 0.05154 Eigenvalues --- 0.05390 0.05419 0.05680 0.05729 0.06171 Eigenvalues --- 0.08366 0.09783 0.10607 0.11011 0.11167 Eigenvalues --- 0.12112 0.15392 0.15768 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16017 0.16234 0.18970 Eigenvalues --- 0.19811 0.21977 0.22069 0.23077 0.23393 Eigenvalues --- 0.24998 0.25153 0.28464 0.28562 0.29173 Eigenvalues --- 0.31738 0.31784 0.31965 0.32075 0.32155 Eigenvalues --- 0.32272 0.32568 0.33194 0.33298 0.33510 Eigenvalues --- 0.34572 0.37535 0.38919 0.42416 0.43185 Eigenvalues --- 0.50275 0.50632 0.55826 0.56499 0.56963 Eigenvalues --- 0.58224 RFO step: Lambda=-1.26395489D-03 EMin= 2.09984880D-03 Quartic linear search produced a step of 0.67204. Iteration 1 RMS(Cart)= 0.13858002 RMS(Int)= 0.02094673 Iteration 2 RMS(Cart)= 0.06351634 RMS(Int)= 0.00103853 Iteration 3 RMS(Cart)= 0.00174724 RMS(Int)= 0.00005979 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00005979 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88904 -0.00009 -0.00001 -0.00049 -0.00050 2.88853 R2 2.87288 0.00048 -0.00642 0.00557 -0.00085 2.87202 R3 2.71653 -0.00011 0.00329 -0.00307 0.00018 2.71672 R4 2.71041 -0.00064 0.00001 -0.00335 -0.00334 2.70708 R5 2.63700 0.00011 0.00394 -0.00155 0.00238 2.63939 R6 2.63554 -0.00048 0.00398 -0.00311 0.00087 2.63641 R7 2.62639 -0.00027 0.00357 -0.00239 0.00117 2.62756 R8 2.04392 0.00079 -0.00460 0.00572 0.00112 2.04504 R9 2.62130 0.00033 0.00140 0.00031 0.00171 2.62301 R10 2.04345 0.00022 -0.00497 0.00333 -0.00165 2.04180 R11 2.61981 -0.00032 0.00160 -0.00147 0.00014 2.61995 R12 3.62118 0.00080 -0.00424 0.00896 0.00472 3.62591 R13 2.62871 0.00077 0.00381 0.00036 0.00418 2.63289 R14 2.04353 0.00027 -0.00507 0.00356 -0.00150 2.04203 R15 2.04152 0.00028 -0.00645 0.00433 -0.00212 2.03941 R16 2.05972 0.00020 -0.00381 0.00267 -0.00114 2.05858 R17 2.05930 0.00026 -0.00429 0.00318 -0.00112 2.05818 R18 2.05991 0.00029 -0.00377 0.00308 -0.00069 2.05921 R19 2.69115 0.00042 0.00499 -0.00057 0.00441 2.69556 R20 2.87002 -0.00011 0.00147 0.00013 0.00160 2.87162 R21 2.07191 0.00007 -0.00388 0.00208 -0.00179 2.07011 R22 2.05691 0.00052 -0.00459 0.00453 -0.00006 2.05685 R23 2.69818 0.00018 0.00587 -0.00167 0.00424 2.70242 R24 2.05907 0.00043 -0.00472 0.00420 -0.00052 2.05856 R25 2.07120 -0.00007 -0.00426 0.00163 -0.00263 2.06857 A1 1.99188 -0.00121 0.00136 -0.01291 -0.01161 1.98026 A2 1.92460 -0.00041 0.00205 -0.00925 -0.00723 1.91738 A3 1.89999 0.00108 -0.00736 0.01620 0.00889 1.90888 A4 1.87668 0.00075 -0.00395 0.00514 0.00113 1.87781 A5 1.91679 -0.00000 0.00796 -0.00016 0.00785 1.92464 A6 1.84851 -0.00015 0.00001 0.00175 0.00168 1.85019 A7 2.10990 -0.00323 -0.00463 -0.01731 -0.02194 2.08796 A8 2.11053 0.00255 0.00227 0.01422 0.01650 2.12704 A9 2.06207 0.00068 0.00232 0.00318 0.00549 2.06756 A10 2.11723 -0.00015 -0.00021 -0.00108 -0.00131 2.11593 A11 2.10230 -0.00037 -0.00201 -0.00266 -0.00465 2.09764 A12 2.06356 0.00052 0.00219 0.00373 0.00593 2.06949 A13 2.08113 -0.00024 -0.00442 0.00048 -0.00396 2.07718 A14 2.09856 0.00025 0.00483 -0.00023 0.00460 2.10316 A15 2.10350 -0.00001 -0.00041 -0.00024 -0.00065 2.10285 A16 2.10793 0.00029 0.00716 -0.00149 0.00566 2.11360 A17 2.08692 -0.00021 -0.00381 0.00046 -0.00336 2.08356 A18 2.08831 -0.00008 -0.00336 0.00108 -0.00229 2.08601 A19 2.08132 0.00003 -0.00346 0.00224 -0.00122 2.08011 A20 2.10349 -0.00019 -0.00157 -0.00114 -0.00273 2.10076 A21 2.09834 0.00015 0.00501 -0.00103 0.00396 2.10230 A22 2.11667 -0.00061 -0.00135 -0.00331 -0.00471 2.11196 A23 2.08886 -0.00051 -0.00449 -0.00355 -0.00809 2.08077 A24 2.07737 0.00112 0.00565 0.00708 0.01268 2.09005 A25 1.89725 0.00030 -0.00442 0.00742 0.00300 1.90024 A26 1.94255 -0.00069 -0.01116 -0.00252 -0.01377 1.92878 A27 1.92687 -0.00008 -0.00239 -0.00102 -0.00350 1.92337 A28 1.88757 0.00036 0.01130 0.00067 0.01197 1.89954 A29 1.90303 0.00008 0.00613 0.00064 0.00677 1.90980 A30 1.90577 0.00006 0.00133 -0.00504 -0.00389 1.90188 A31 1.87367 -0.00010 0.00655 -0.00361 0.00268 1.87635 A32 1.77476 0.00003 0.00455 0.00166 0.00594 1.78070 A33 1.93758 -0.00017 0.00752 -0.00409 0.00338 1.94096 A34 1.89187 -0.00004 -0.01321 0.00016 -0.01301 1.87886 A35 1.94389 0.00051 0.00354 0.00520 0.00866 1.95255 A36 2.00217 -0.00059 -0.00010 -0.00857 -0.00858 1.99359 A37 1.90940 0.00023 -0.00191 0.00498 0.00309 1.91249 A38 1.78769 -0.00044 0.00352 -0.00067 0.00260 1.79028 A39 2.00012 -0.00029 0.00018 -0.00482 -0.00461 1.99551 A40 1.93784 0.00079 0.00465 0.00691 0.01148 1.94932 A41 1.89393 0.00014 -0.01461 0.00255 -0.01204 1.88190 A42 1.93157 -0.00019 0.00986 -0.00753 0.00229 1.93385 A43 1.90912 -0.00005 -0.00301 0.00280 -0.00020 1.90892 A44 1.89051 0.00050 0.00365 0.00221 0.00568 1.89619 D1 0.80528 0.00061 0.12518 0.15878 0.28401 1.08930 D2 -2.37663 0.00065 0.12387 0.16171 0.28561 -2.09101 D3 -1.30905 0.00080 0.12783 0.16806 0.29583 -1.01322 D4 1.79223 0.00083 0.12652 0.17099 0.29743 2.08966 D5 2.95328 0.00058 0.13092 0.16180 0.29276 -3.03715 D6 -0.22863 0.00062 0.12960 0.16473 0.29436 0.06573 D7 3.04733 0.00055 0.01154 0.04386 0.05540 3.10273 D8 -1.15872 0.00076 0.01586 0.04787 0.06367 -1.09504 D9 0.96064 0.00031 0.00822 0.03909 0.04735 1.00799 D10 -1.09516 -0.00023 0.01217 0.02725 0.03945 -1.05571 D11 0.98198 -0.00002 0.01649 0.03125 0.04773 1.02971 D12 3.10134 -0.00047 0.00885 0.02247 0.03141 3.13274 D13 0.90848 -0.00000 0.01415 0.03202 0.04614 0.95462 D14 2.98562 0.00021 0.01847 0.03603 0.05442 3.04004 D15 -1.17821 -0.00024 0.01083 0.02725 0.03810 -1.14011 D16 -1.73252 -0.00084 -0.01085 -0.00204 -0.01289 -1.74541 D17 2.36900 0.00042 -0.01121 0.01655 0.00534 2.37433 D18 0.32039 0.00014 -0.01850 0.01336 -0.00515 0.31524 D19 2.18416 -0.00003 0.00343 -0.01793 -0.01452 2.16964 D20 -1.90667 -0.00081 0.00552 -0.02317 -0.01765 -1.92432 D21 0.11486 -0.00002 0.00480 -0.01629 -0.01150 0.10335 D22 3.09798 0.00009 -0.01197 0.00809 -0.00393 3.09405 D23 -0.02865 0.00010 -0.01010 0.00853 -0.00161 -0.03026 D24 -0.00439 0.00001 -0.01069 0.00497 -0.00575 -0.01014 D25 -3.13102 0.00002 -0.00882 0.00541 -0.00343 -3.13445 D26 -3.09745 -0.00001 0.00933 -0.00827 0.00106 -3.09639 D27 0.07008 -0.00010 0.02392 -0.01837 0.00546 0.07555 D28 0.00491 -0.00006 0.00790 -0.00589 0.00201 0.00692 D29 -3.11075 -0.00015 0.02250 -0.01599 0.00642 -3.10433 D30 0.00241 0.00000 0.00625 -0.00276 0.00349 0.00590 D31 -3.14071 0.00007 0.00255 0.00236 0.00492 -3.13579 D32 3.12936 -0.00001 0.00439 -0.00324 0.00112 3.13048 D33 -0.01376 0.00005 0.00070 0.00188 0.00255 -0.01121 D34 -0.00084 0.00003 0.00128 0.00132 0.00260 0.00176 D35 3.13360 0.00014 -0.00490 0.00924 0.00434 3.13794 D36 -3.14090 -0.00003 0.00499 -0.00382 0.00117 -3.13973 D37 -0.00646 0.00008 -0.00119 0.00411 0.00290 -0.00356 D38 0.00135 -0.00008 -0.00400 -0.00220 -0.00622 -0.00488 D39 3.13427 0.00005 -0.00923 0.00610 -0.00316 3.13111 D40 -3.13309 -0.00019 0.00218 -0.01013 -0.00796 -3.14105 D41 -0.00017 -0.00006 -0.00305 -0.00183 -0.00489 -0.00506 D42 -0.00344 0.00010 -0.00069 0.00457 0.00388 0.00043 D43 3.11238 0.00016 -0.01521 0.01446 -0.00086 3.11152 D44 -3.13639 -0.00003 0.00453 -0.00371 0.00084 -3.13555 D45 -0.02057 0.00004 -0.01000 0.00618 -0.00389 -0.02446 D46 -0.59532 -0.00028 0.02350 -0.00569 0.01788 -0.57744 D47 1.47408 0.00025 0.03328 -0.00056 0.03281 1.50689 D48 -2.71151 0.00040 0.02713 0.00319 0.03038 -2.68113 D49 0.64582 0.00006 -0.02141 -0.00416 -0.02549 0.62033 D50 2.69292 -0.00019 -0.03669 -0.00385 -0.04051 2.65241 D51 -1.41650 0.00017 -0.03681 0.00183 -0.03495 -1.45146 D52 -1.41906 0.00002 -0.03414 -0.00264 -0.03675 -1.45581 D53 0.62804 -0.00023 -0.04941 -0.00233 -0.05176 0.57627 D54 2.80180 0.00012 -0.04953 0.00335 -0.04621 2.75559 D55 2.68335 -0.00025 -0.03441 -0.00691 -0.04129 2.64206 D56 -1.55274 -0.00050 -0.04969 -0.00661 -0.05631 -1.60905 D57 0.62102 -0.00014 -0.04981 -0.00093 -0.05075 0.57027 D58 -0.46951 -0.00013 0.00918 0.01304 0.02226 -0.44725 D59 -2.59102 0.00037 0.01394 0.01777 0.03173 -2.55929 D60 1.59726 0.00046 0.02077 0.01728 0.03813 1.63538 Item Value Threshold Converged? Maximum Force 0.003233 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.823531 0.001800 NO RMS Displacement 0.199407 0.001200 NO Predicted change in Energy=-8.999286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021954 -0.072286 -0.024599 2 6 0 -0.024819 -0.063166 1.503916 3 6 0 1.120315 0.340464 2.194226 4 6 0 1.136455 0.415114 3.582570 5 6 0 -0.008881 0.073728 4.288476 6 6 0 -1.158187 -0.339203 3.632173 7 6 0 -1.159272 -0.405061 2.240466 8 1 0 -2.039627 -0.751845 1.721424 9 1 0 -2.040161 -0.611452 4.194037 10 35 0 0.003650 0.167124 6.204908 11 1 0 2.027247 0.734010 4.104313 12 1 0 2.013819 0.618265 1.650531 13 6 0 0.995488 -1.030240 -0.622056 14 1 0 0.906855 -1.006516 -1.707537 15 1 0 2.006505 -0.734513 -0.345258 16 1 0 0.812733 -2.043636 -0.265611 17 8 0 0.277020 1.243662 -0.520240 18 6 0 -0.957736 1.852107 -0.894236 19 6 0 -1.764325 0.659211 -1.379609 20 8 0 -1.336632 -0.384372 -0.500356 21 1 0 -2.842070 0.769994 -1.266220 22 1 0 -1.532346 0.410389 -2.420047 23 1 0 -1.432139 2.344529 -0.038380 24 1 0 -0.742171 2.589122 -1.665620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528546 0.000000 3 C 2.529492 1.396702 0.000000 4 C 3.819835 2.428603 1.390443 0.000000 5 C 4.315566 2.787968 2.394183 1.388035 0.000000 6 C 3.838522 2.426972 2.778707 2.415955 1.386417 7 C 2.556316 1.395127 2.398846 2.782858 2.397287 8 H 2.753435 2.140336 3.376673 3.861756 3.375686 9 H 4.707521 3.405725 3.859274 3.393909 2.145807 10 Br 6.234159 4.706715 4.166840 2.867299 1.918747 11 H 4.679450 3.407129 2.150776 1.080472 2.148419 12 H 2.725306 2.154505 1.082186 2.131622 3.368470 13 C 1.519809 2.548729 3.134623 4.448348 5.132332 14 H 2.137230 3.474386 4.133241 5.482607 6.160980 15 H 2.157779 2.827797 2.896531 4.184073 5.117277 16 H 2.154300 2.784777 3.439381 4.578072 5.089007 17 O 1.437624 2.428192 2.982489 4.272959 4.957241 18 C 2.309814 3.207762 4.017706 5.147075 5.560887 19 C 2.325295 3.444187 4.603808 5.753028 5.962513 20 O 1.432523 2.416844 3.717896 4.840003 4.990560 21 H 3.194388 4.037909 5.278227 6.282147 6.274264 22 H 2.872704 4.230175 5.322877 6.569166 6.887566 23 H 2.798179 3.186883 3.939014 4.840620 5.089586 24 H 3.208544 4.194662 4.839807 5.983231 6.505089 6 7 8 9 10 6 C 0.000000 7 C 1.393265 0.000000 8 H 2.144334 1.079207 0.000000 9 H 1.080596 2.152905 2.476595 0.000000 10 Br 2.867961 4.170922 5.012097 2.971018 0.000000 11 H 3.394362 3.863329 4.942205 4.285105 2.971330 12 H 3.860735 3.385812 4.279329 4.941293 4.998665 13 C 4.818124 3.637014 3.844650 5.708354 7.001776 14 H 5.763871 4.496371 4.528177 6.608294 8.049845 15 H 5.098187 4.100811 4.543420 6.082421 6.908622 16 H 4.688533 3.585269 3.708503 5.484397 6.885470 17 O 4.669884 3.521750 3.791301 5.570923 6.816252 18 C 5.032931 3.868046 3.846132 5.755978 7.359434 19 C 5.146085 3.821479 3.418081 5.723303 7.803383 20 O 4.136627 2.746632 2.359141 4.752246 6.860108 21 H 5.297171 4.063177 3.447597 5.689099 8.017439 22 H 6.109930 4.746001 4.331271 6.711791 8.764035 23 H 4.555263 3.581597 3.612961 5.198160 6.766183 24 H 6.067517 4.939293 4.931280 6.801767 8.268467 11 12 13 14 15 11 H 0.000000 12 H 2.456547 0.000000 13 C 5.149337 2.986507 0.000000 14 H 6.169466 3.891260 1.089352 0.000000 15 H 4.685688 2.411066 1.089140 1.771728 0.000000 16 H 5.318515 3.492839 1.089689 1.778658 1.773482 17 O 4.970869 2.849533 2.386879 2.621005 2.633422 18 C 5.928386 4.102236 3.492434 3.508545 3.972241 19 C 6.667459 4.843325 3.323357 3.165025 4.151085 20 O 5.811148 4.105742 2.422961 2.622514 3.364999 21 H 7.249425 5.666579 4.287499 4.171952 5.159495 22 H 7.439268 5.402602 3.420253 2.909466 4.258992 23 H 5.632320 4.207972 4.197990 4.414350 4.625899 24 H 6.663576 4.740951 4.148285 3.955965 4.510557 16 17 18 19 20 16 H 0.000000 17 O 3.340381 0.000000 18 C 4.325106 1.426429 0.000000 19 C 3.897127 2.290674 1.519597 0.000000 20 O 2.725442 2.292327 2.302291 1.430060 0.000000 21 H 4.719673 3.241847 2.204554 1.089341 2.045838 22 H 4.020352 2.752711 2.176426 1.094641 2.086902 23 H 4.934276 2.089335 1.095457 2.179344 2.769377 24 H 5.083325 2.039831 1.088437 2.202535 3.248522 21 22 23 24 21 H 0.000000 22 H 1.782136 0.000000 23 H 2.444312 3.069736 0.000000 24 H 2.806836 2.437296 1.784319 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.448613 0.420584 -0.310147 2 6 0 -0.927615 0.277907 -0.258562 3 6 0 -0.158565 1.288410 0.323007 4 6 0 1.221863 1.168069 0.438192 5 6 0 1.840179 0.022121 -0.042570 6 6 0 1.105002 -0.994285 -0.632980 7 6 0 -0.277840 -0.860015 -0.737420 8 1 0 -0.855987 -1.632850 -1.220287 9 1 0 1.599714 -1.877084 -1.011944 10 35 0 3.745240 -0.152266 0.105495 11 1 0 1.804727 1.954829 0.895026 12 1 0 -0.634427 2.180160 0.709615 13 6 0 -2.917177 1.611330 -1.130142 14 1 0 -4.006324 1.619040 -1.149784 15 1 0 -2.566896 2.542077 -0.686027 16 1 0 -2.536867 1.539767 -2.148801 17 8 0 -2.969806 0.577284 1.020479 18 6 0 -3.472760 -0.691063 1.436453 19 6 0 -3.976700 -1.276507 0.127837 20 8 0 -3.022343 -0.789296 -0.819211 21 1 0 -3.960789 -2.364982 0.087423 22 1 0 -4.982433 -0.918804 -0.114627 23 1 0 -2.681468 -1.304976 1.880294 24 1 0 -4.252097 -0.511078 2.174648 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8543135 0.2317296 0.2250476 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1055.2462365892 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.16D-06 NBF= 443 NBsUse= 443 1.00D-06 EigRej= -1.00D+00 NBFU= 443 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998575 0.053348 0.000495 -0.000993 Ang= 6.12 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42235074 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001676002 0.002303712 -0.000096612 2 6 -0.001766390 0.001431741 0.001920219 3 6 -0.000271748 0.000253710 0.000801404 4 6 -0.001140147 -0.001027283 -0.001681864 5 6 -0.000670691 -0.000131306 -0.000271727 6 6 0.001863664 -0.000047730 -0.000753854 7 6 0.003253381 -0.001632732 -0.000205915 8 1 -0.001748447 0.001046590 -0.000592957 9 1 -0.000742654 -0.000194879 0.000201939 10 35 -0.000052175 0.000122230 0.000315143 11 1 0.000648400 0.000287927 0.000265584 12 1 0.000142683 0.000667462 -0.000785564 13 6 -0.000826031 -0.000336710 0.000585934 14 1 0.000390802 -0.000351106 -0.000715288 15 1 0.000889358 -0.000167907 0.000291348 16 1 -0.000023897 -0.000540245 0.000162269 17 8 -0.000165729 -0.001342289 0.000126640 18 6 0.000928471 -0.000383792 -0.000230778 19 6 -0.000313826 -0.000181584 0.002043789 20 8 0.001770504 -0.000252872 -0.000948894 21 1 -0.000591248 0.000839902 -0.000173391 22 1 0.000593518 -0.000540150 -0.000202530 23 1 0.000028513 -0.000364965 0.000562231 24 1 -0.000520309 0.000542278 -0.000617128 ------------------------------------------------------------------- Cartesian Forces: Max 0.003253381 RMS 0.000952798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002096143 RMS 0.000534115 Search for a local minimum. Step number 4 out of a maximum of 139 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 3 4 DE= -1.27D-03 DEPred=-9.00D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-01 DXNew= 1.4270D+00 2.2405D+00 Trust test= 1.41D+00 RLast= 7.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00093 0.00233 0.00988 0.01511 0.01866 Eigenvalues --- 0.02810 0.02819 0.02840 0.02859 0.02861 Eigenvalues --- 0.02866 0.02874 0.03156 0.05026 0.05167 Eigenvalues --- 0.05496 0.05619 0.05701 0.05807 0.06101 Eigenvalues --- 0.08258 0.09720 0.10631 0.11059 0.11316 Eigenvalues --- 0.12117 0.15563 0.15908 0.15999 0.16000 Eigenvalues --- 0.16000 0.16016 0.16203 0.16304 0.18973 Eigenvalues --- 0.19716 0.22016 0.22158 0.23186 0.23430 Eigenvalues --- 0.25000 0.25716 0.28422 0.28613 0.29266 Eigenvalues --- 0.31746 0.31784 0.31965 0.32080 0.32158 Eigenvalues --- 0.32273 0.32532 0.33195 0.33296 0.33610 Eigenvalues --- 0.34343 0.37648 0.38934 0.42415 0.43489 Eigenvalues --- 0.50358 0.50821 0.55794 0.56552 0.56944 Eigenvalues --- 0.58614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.08713002D-03. DidBck=F Rises=F RFO-DIIS coefs: 2.72900 -1.72900 Iteration 1 RMS(Cart)= 0.14215201 RMS(Int)= 0.07072108 Iteration 2 RMS(Cart)= 0.13399669 RMS(Int)= 0.02768089 Iteration 3 RMS(Cart)= 0.08483376 RMS(Int)= 0.00186681 Iteration 4 RMS(Cart)= 0.00309671 RMS(Int)= 0.00019123 Iteration 5 RMS(Cart)= 0.00000355 RMS(Int)= 0.00019121 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88853 -0.00078 -0.00087 -0.00451 -0.00538 2.88316 R2 2.87202 0.00104 -0.00148 0.00461 0.00314 2.87516 R3 2.71672 -0.00113 0.00032 -0.00510 -0.00472 2.71199 R4 2.70708 -0.00124 -0.00577 -0.00340 -0.00919 2.69788 R5 2.63939 -0.00095 0.00412 -0.00420 -0.00002 2.63937 R6 2.63641 -0.00210 0.00150 -0.00670 -0.00513 2.63128 R7 2.62756 -0.00120 0.00202 -0.00378 -0.00177 2.62579 R8 2.04504 0.00068 0.00193 0.00066 0.00259 2.04763 R9 2.62301 0.00006 0.00295 -0.00100 0.00189 2.62490 R10 2.04180 0.00075 -0.00285 0.00343 0.00057 2.04237 R11 2.61995 -0.00077 0.00024 -0.00226 -0.00209 2.61786 R12 3.62591 0.00032 0.00817 -0.00316 0.00501 3.63091 R13 2.63289 -0.00077 0.00723 -0.00517 0.00207 2.63496 R14 2.04203 0.00076 -0.00260 0.00332 0.00072 2.04275 R15 2.03941 0.00138 -0.00366 0.00656 0.00291 2.04231 R16 2.05858 0.00067 -0.00198 0.00324 0.00127 2.05984 R17 2.05818 0.00085 -0.00194 0.00400 0.00206 2.06024 R18 2.05921 0.00056 -0.00120 0.00219 0.00099 2.06021 R19 2.69556 -0.00044 0.00762 -0.00387 0.00382 2.69938 R20 2.87162 -0.00046 0.00277 -0.00152 0.00122 2.87285 R21 2.07011 0.00026 -0.00310 0.00142 -0.00167 2.06844 R22 2.05685 0.00070 -0.00011 0.00209 0.00198 2.05883 R23 2.70242 -0.00079 0.00733 -0.00372 0.00353 2.70595 R24 2.05856 0.00065 -0.00089 0.00213 0.00124 2.05980 R25 2.06857 0.00044 -0.00455 0.00305 -0.00150 2.06707 A1 1.98026 -0.00110 -0.02008 -0.00501 -0.02521 1.95505 A2 1.91738 0.00035 -0.01249 0.01460 0.00213 1.91951 A3 1.90888 0.00018 0.01537 -0.01420 0.00128 1.91017 A4 1.87781 0.00045 0.00196 0.00686 0.00861 1.88642 A5 1.92464 0.00001 0.01358 -0.00596 0.00760 1.93224 A6 1.85019 0.00020 0.00291 0.00499 0.00763 1.85783 A7 2.08796 -0.00086 -0.03793 0.01236 -0.02606 2.06190 A8 2.12704 -0.00000 0.02853 -0.01295 0.01507 2.14210 A9 2.06756 0.00088 0.00949 0.00225 0.01153 2.07909 A10 2.11593 -0.00050 -0.00226 -0.00337 -0.00551 2.11041 A11 2.09764 -0.00025 -0.00805 -0.00033 -0.00844 2.08920 A12 2.06949 0.00075 0.01025 0.00365 0.01382 2.08332 A13 2.07718 0.00012 -0.00684 0.00331 -0.00353 2.07364 A14 2.10316 -0.00017 0.00796 -0.00401 0.00394 2.10710 A15 2.10285 0.00005 -0.00112 0.00069 -0.00043 2.10242 A16 2.11360 -0.00038 0.00979 -0.00359 0.00614 2.11974 A17 2.08356 0.00022 -0.00581 0.00244 -0.00335 2.08021 A18 2.08601 0.00015 -0.00397 0.00117 -0.00278 2.08323 A19 2.08011 0.00013 -0.00210 0.00070 -0.00140 2.07871 A20 2.10076 0.00017 -0.00472 0.00377 -0.00099 2.09977 A21 2.10230 -0.00029 0.00685 -0.00443 0.00238 2.10469 A22 2.11196 -0.00025 -0.00814 0.00071 -0.00735 2.10461 A23 2.08077 0.00033 -0.01398 0.00926 -0.00488 2.07590 A24 2.09005 -0.00006 0.02193 -0.00918 0.01259 2.10265 A25 1.90024 0.00083 0.00518 0.00649 0.01172 1.91196 A26 1.92878 0.00030 -0.02381 0.01019 -0.01380 1.91498 A27 1.92337 -0.00015 -0.00604 -0.00139 -0.00763 1.91574 A28 1.89954 -0.00039 0.02069 -0.00671 0.01406 1.91360 A29 1.90980 -0.00032 0.01171 -0.00632 0.00540 1.91521 A30 1.90188 -0.00027 -0.00672 -0.00248 -0.00963 1.89225 A31 1.87635 0.00003 0.00464 -0.00607 -0.00180 1.87455 A32 1.78070 -0.00021 0.01026 -0.00303 0.00678 1.78748 A33 1.94096 -0.00012 0.00584 -0.00720 -0.00139 1.93957 A34 1.87886 0.00049 -0.02249 0.01816 -0.00423 1.87463 A35 1.95255 -0.00011 0.01497 -0.01017 0.00473 1.95728 A36 1.99359 -0.00024 -0.01483 0.00404 -0.01061 1.98298 A37 1.91249 0.00019 0.00535 -0.00103 0.00433 1.91682 A38 1.79028 0.00003 0.00449 0.00445 0.00826 1.79854 A39 1.99551 -0.00036 -0.00796 -0.00002 -0.00787 1.98764 A40 1.94932 -0.00010 0.01984 -0.01347 0.00646 1.95578 A41 1.88190 0.00051 -0.02081 0.01788 -0.00274 1.87916 A42 1.93385 -0.00035 0.00395 -0.00984 -0.00584 1.92802 A43 1.90892 0.00026 -0.00034 0.00180 0.00140 1.91032 A44 1.89619 0.00011 0.00983 -0.00463 0.00439 1.90058 D1 1.08930 0.00041 0.49106 0.00645 0.49772 1.58702 D2 -2.09101 0.00096 0.49383 0.05746 0.55120 -1.53982 D3 -1.01322 0.00032 0.51148 -0.00942 0.50205 -0.51117 D4 2.08966 0.00088 0.51425 0.04159 0.55553 2.64518 D5 -3.03715 -0.00022 0.50618 -0.01558 0.49087 -2.54628 D6 0.06573 0.00033 0.50895 0.03544 0.54434 0.61007 D7 3.10273 -0.00020 0.09578 -0.01646 0.07932 -3.10114 D8 -1.09504 0.00001 0.11009 -0.01449 0.09544 -0.99960 D9 1.00799 -0.00023 0.08187 -0.01190 0.07006 1.07805 D10 -1.05571 -0.00014 0.06822 0.00364 0.07193 -0.98378 D11 1.02971 0.00007 0.08252 0.00561 0.08806 1.11776 D12 3.13274 -0.00018 0.05430 0.00820 0.06267 -3.08777 D13 0.95462 0.00035 0.07978 0.01027 0.09004 1.04467 D14 3.04004 0.00056 0.09409 0.01224 0.10617 -3.13698 D15 -1.14011 0.00032 0.06587 0.01483 0.08078 -1.05933 D16 -1.74541 -0.00022 -0.02229 0.03487 0.01254 -1.73287 D17 2.37433 0.00063 0.00923 0.02747 0.03673 2.41107 D18 0.31524 0.00029 -0.00891 0.02844 0.01952 0.33476 D19 2.16964 0.00020 -0.02510 -0.01569 -0.04086 2.12878 D20 -1.92432 -0.00106 -0.03051 -0.03620 -0.06675 -1.99107 D21 0.10335 -0.00042 -0.01989 -0.02835 -0.04833 0.05502 D22 3.09405 0.00070 -0.00679 0.05072 0.04344 3.13749 D23 -0.03026 0.00073 -0.00278 0.05363 0.05041 0.02015 D24 -0.01014 0.00018 -0.00994 0.00179 -0.00817 -0.01832 D25 -3.13445 0.00021 -0.00594 0.00470 -0.00120 -3.13565 D26 -3.09639 -0.00067 0.00183 -0.04977 -0.04869 3.13810 D27 0.07555 -0.00119 0.00945 -0.07976 -0.07090 0.00465 D28 0.00692 -0.00017 0.00348 0.00089 0.00449 0.01141 D29 -3.10433 -0.00068 0.01110 -0.02910 -0.01772 -3.12205 D30 0.00590 -0.00010 0.00603 -0.00227 0.00365 0.00955 D31 -3.13579 0.00003 0.00850 0.00151 0.01003 -3.12577 D32 3.13048 -0.00015 0.00193 -0.00518 -0.00351 3.12697 D33 -0.01121 -0.00001 0.00440 -0.00140 0.00286 -0.00835 D34 0.00176 -0.00000 0.00450 0.00007 0.00460 0.00636 D35 3.13794 0.00019 0.00750 0.00443 0.01195 -3.13329 D36 -3.13973 -0.00014 0.00201 -0.00371 -0.00175 -3.14149 D37 -0.00356 0.00005 0.00501 0.00065 0.00560 0.00204 D38 -0.00488 0.00001 -0.01076 0.00251 -0.00820 -0.01308 D39 3.13111 0.00024 -0.00546 0.00979 0.00425 3.13536 D40 -3.14105 -0.00018 -0.01376 -0.00186 -0.01557 3.12657 D41 -0.00506 0.00005 -0.00845 0.00542 -0.00312 -0.00818 D42 0.00043 0.00008 0.00670 -0.00298 0.00357 0.00400 D43 3.11152 0.00060 -0.00148 0.02748 0.02581 3.13733 D44 -3.13555 -0.00016 0.00145 -0.01030 -0.00891 3.13873 D45 -0.02446 0.00037 -0.00673 0.02017 0.01333 -0.01113 D46 -0.57744 0.00006 0.03092 -0.01647 0.01465 -0.56279 D47 1.50689 -0.00025 0.05673 -0.03341 0.02339 1.53028 D48 -2.68113 0.00022 0.05253 -0.02746 0.02521 -2.65593 D49 0.62033 -0.00035 -0.04407 0.00186 -0.04216 0.57818 D50 2.65241 0.00011 -0.07004 0.02597 -0.04412 2.60830 D51 -1.45146 0.00009 -0.06043 0.01723 -0.04318 -1.49464 D52 -1.45581 -0.00004 -0.06353 0.01679 -0.04671 -1.50251 D53 0.57627 0.00042 -0.08950 0.04090 -0.04866 0.52761 D54 2.75559 0.00040 -0.07990 0.03216 -0.04773 2.70786 D55 2.64206 -0.00001 -0.07139 0.02342 -0.04794 2.59412 D56 -1.60905 0.00045 -0.09735 0.04753 -0.04989 -1.65894 D57 0.57027 0.00043 -0.08775 0.03879 -0.04896 0.52131 D58 -0.44725 0.00040 0.03849 0.01700 0.05553 -0.39172 D59 -2.55929 0.00057 0.05485 0.00666 0.06158 -2.49771 D60 1.63538 0.00014 0.06592 -0.00086 0.06495 1.70034 Item Value Threshold Converged? Maximum Force 0.002096 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 1.239637 0.001800 NO RMS Displacement 0.352795 0.001200 NO Predicted change in Energy=-1.025495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085609 -0.117201 -0.028914 2 6 0 -0.086997 -0.075442 1.496214 3 6 0 0.885899 0.696778 2.134887 4 6 0 0.934900 0.779893 3.521042 5 6 0 0.003150 0.069995 4.267571 6 6 0 -0.960627 -0.718188 3.660123 7 6 0 -1.002803 -0.785662 2.268033 8 1 0 -1.742859 -1.396714 1.771101 9 1 0 -1.673220 -1.267440 4.259326 10 35 0 0.052367 0.188058 6.184705 11 1 0 1.680003 1.389937 4.011700 12 1 0 1.599794 1.257648 1.543386 13 6 0 0.760749 -1.261137 -0.567389 14 1 0 0.767015 -1.228712 -1.656911 15 1 0 1.780564 -1.172475 -0.192259 16 1 0 0.351133 -2.213412 -0.229816 17 8 0 0.440466 1.111034 -0.552618 18 6 0 -0.670849 1.925870 -0.928780 19 6 0 -1.699452 0.894769 -1.364614 20 8 0 -1.428650 -0.216298 -0.502861 21 1 0 -2.731422 1.201617 -1.194394 22 1 0 -1.573306 0.606022 -2.412095 23 1 0 -1.022183 2.527961 -0.084899 24 1 0 -0.338296 2.578526 -1.735270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525700 0.000000 3 C 2.507673 1.396694 0.000000 4 C 3.801105 2.424004 1.389508 0.000000 5 C 4.301477 2.776634 2.391745 1.389035 0.000000 6 C 3.838728 2.420507 2.781750 2.420044 1.385313 7 C 2.562040 1.392415 2.404694 2.788491 2.396298 8 H 2.761102 2.136166 3.380151 3.869148 3.381146 9 H 4.715142 3.401728 3.862704 3.396900 2.144533 10 Br 6.222643 4.697957 4.165885 2.867793 1.921396 11 H 4.659979 3.405479 2.152555 1.080776 2.149314 12 H 2.683826 2.150493 1.083557 2.140434 3.373570 13 C 1.521469 2.526461 3.339370 4.572898 5.071756 14 H 2.147743 3.464328 4.254337 5.556426 6.113070 15 H 2.150090 2.746308 3.116110 4.279660 4.959135 16 H 2.150628 2.782454 3.787743 4.834210 5.055841 17 O 1.435125 2.425625 2.755487 4.116895 4.950680 18 C 2.307900 3.197926 3.649684 4.867505 5.558832 19 C 2.326514 3.424275 4.355428 5.551814 5.941432 20 O 1.427657 2.411674 3.626094 4.771850 4.988891 21 H 3.177728 3.982868 4.942064 5.987913 6.212208 22 H 2.901008 4.236553 5.170200 6.443868 6.884074 23 H 2.806634 3.186252 3.452747 4.459678 5.102637 24 H 3.200383 4.189176 4.474120 5.699555 6.514862 6 7 8 9 10 6 C 0.000000 7 C 1.394362 0.000000 8 H 2.154226 1.080745 0.000000 9 H 1.080977 2.155648 2.492554 0.000000 10 Br 2.867220 4.171550 5.021378 2.967020 0.000000 11 H 3.397164 3.869244 4.949918 4.285683 2.969118 12 H 3.865264 3.387292 4.274439 4.946213 5.008033 13 C 4.596715 3.372805 3.428553 5.405685 6.942100 14 H 5.613932 4.328249 4.251936 6.399853 8.000556 15 H 4.749880 3.734943 4.039750 5.635092 6.745620 16 H 4.368985 3.179758 3.009230 5.014505 6.855829 17 O 4.801698 3.692771 4.056524 5.768849 6.811317 18 C 5.304059 4.205022 4.413404 6.174012 7.358309 19 C 5.328741 4.062671 3.884005 6.025325 7.782065 20 O 4.219167 2.860660 2.581281 4.882944 6.861520 21 H 5.512504 4.350380 4.064818 6.079400 7.951597 22 H 6.245057 4.915878 4.640995 6.930202 8.759137 23 H 4.956457 4.064082 4.400817 5.805274 6.777739 24 H 6.353416 5.271221 5.483610 7.246286 8.282087 11 12 13 14 15 11 H 0.000000 12 H 2.473157 0.000000 13 C 5.370408 3.391703 0.000000 14 H 6.310627 4.137319 1.090022 0.000000 15 H 4.924362 2.991763 1.090232 1.782035 0.000000 16 H 5.721929 4.092879 1.090214 1.783029 1.768681 17 O 4.737852 2.399744 2.393741 2.607779 2.672103 18 C 5.497460 3.422564 3.512419 3.542459 4.018909 19 C 6.369510 4.412842 3.366911 3.267732 4.214075 20 O 5.711827 3.940954 2.426792 2.679134 3.363005 21 H 6.826386 5.124258 4.318976 4.284797 5.196018 22 H 7.243181 5.112632 3.512412 3.068168 4.397632 23 H 5.037760 3.337630 4.215319 4.448039 4.643291 24 H 6.205960 4.031191 4.161113 3.965214 4.576075 16 17 18 19 20 16 H 0.000000 17 O 3.341275 0.000000 18 C 4.320491 1.428452 0.000000 19 C 3.892744 2.298990 1.520245 0.000000 20 O 2.688985 2.293007 2.311829 1.431930 0.000000 21 H 4.700530 3.237431 2.200240 1.089997 2.045952 22 H 4.051545 2.787107 2.180974 1.093848 2.083821 23 H 4.938382 2.089447 1.094571 2.182586 2.805506 24 H 5.069948 2.039282 1.089485 2.196627 3.243262 21 22 23 24 21 H 0.000000 22 H 1.782908 0.000000 23 H 2.431392 3.068131 0.000000 24 H 2.813446 2.423656 1.787172 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.445761 -0.199183 -0.478947 2 6 0 -0.929723 -0.179021 -0.308701 3 6 0 -0.244937 0.991652 -0.642388 4 6 0 1.135258 1.075185 -0.505215 5 6 0 1.829970 -0.033671 -0.039133 6 6 0 1.177753 -1.213091 0.281298 7 6 0 -0.208459 -1.279729 0.146315 8 1 0 -0.739367 -2.189983 0.386281 9 1 0 1.737475 -2.066711 0.637043 10 35 0 3.737134 0.074400 0.167770 11 1 0 1.660398 1.987390 -0.750545 12 1 0 -0.797397 1.855665 -0.992195 13 6 0 -2.858430 -0.695492 -1.856716 14 1 0 -3.943769 -0.654747 -1.949060 15 1 0 -2.401600 -0.070970 -2.624756 16 1 0 -2.515268 -1.720697 -1.997290 17 8 0 -2.976454 1.122720 -0.304243 18 6 0 -3.482251 1.207318 1.028982 19 6 0 -3.958428 -0.212888 1.288627 20 8 0 -3.028181 -1.006993 0.544007 21 1 0 -3.891049 -0.516911 2.333195 22 1 0 -4.977396 -0.377190 0.926394 23 1 0 -2.699135 1.514433 1.729336 24 1 0 -4.285447 1.943422 1.026792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8451866 0.2309231 0.2279451 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1056.0757072852 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.81D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.51D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.839855 0.542801 0.001295 -0.002873 Ang= 65.75 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42265064 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001696318 0.002451185 0.000746889 2 6 0.004369041 0.005234522 0.001199183 3 6 -0.000544953 0.000154028 0.002013252 4 6 -0.002160675 -0.002085136 0.000531401 5 6 0.001573684 0.001201564 0.001163135 6 6 -0.000737175 -0.000571550 -0.003045891 7 6 0.002998582 0.000085652 -0.000905988 8 1 -0.002625022 -0.000177666 0.001000922 9 1 -0.000492324 -0.000322118 -0.000061409 10 35 -0.000061446 -0.000202929 -0.000110985 11 1 0.000492992 0.000265189 0.000166410 12 1 -0.001069228 -0.000813630 0.000357213 13 6 -0.000471356 0.000597288 0.001144321 14 1 0.000200225 -0.000560871 -0.000275222 15 1 0.000859544 -0.000196235 -0.000982559 16 1 -0.000198292 -0.000375479 -0.000271126 17 8 -0.002823740 -0.003514814 -0.002032925 18 6 0.002188931 -0.001145165 -0.001659911 19 6 -0.001640841 -0.001262274 0.003382694 20 8 -0.001221055 0.000054538 -0.002287128 21 1 -0.000145605 0.000922519 -0.000748374 22 1 0.000766356 -0.000359465 -0.000488415 23 1 -0.000221972 -0.000281200 0.000809069 24 1 -0.000731988 0.000902048 0.000355444 ------------------------------------------------------------------- Cartesian Forces: Max 0.005234522 RMS 0.001543902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009569614 RMS 0.001393248 Search for a local minimum. Step number 5 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.00D-04 DEPred=-1.03D-03 R= 2.92D-01 Trust test= 2.92D-01 RLast= 1.33D+00 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00235 0.00968 0.01507 0.01853 Eigenvalues --- 0.02809 0.02826 0.02843 0.02860 0.02861 Eigenvalues --- 0.02868 0.02877 0.03050 0.04964 0.05151 Eigenvalues --- 0.05610 0.05642 0.05658 0.05954 0.06107 Eigenvalues --- 0.08172 0.09758 0.10622 0.11096 0.11303 Eigenvalues --- 0.12119 0.15585 0.15906 0.16000 0.16000 Eigenvalues --- 0.16003 0.16017 0.16153 0.16380 0.18978 Eigenvalues --- 0.19754 0.22027 0.22200 0.23177 0.23886 Eigenvalues --- 0.25000 0.28270 0.28625 0.28998 0.30153 Eigenvalues --- 0.31744 0.31784 0.31969 0.32089 0.32158 Eigenvalues --- 0.32286 0.32571 0.33195 0.33288 0.33620 Eigenvalues --- 0.34733 0.37710 0.39258 0.42597 0.43400 Eigenvalues --- 0.50468 0.50685 0.55855 0.56545 0.57118 Eigenvalues --- 0.58481 RFO step: Lambda=-5.88665636D-04 EMin= 1.62384493D-03 Quartic linear search produced a step of -0.39272. Iteration 1 RMS(Cart)= 0.10021783 RMS(Int)= 0.00271049 Iteration 2 RMS(Cart)= 0.00465096 RMS(Int)= 0.00006107 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00006090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88316 0.00238 0.00211 0.00379 0.00590 2.88906 R2 2.87516 0.00075 -0.00123 0.00312 0.00188 2.87704 R3 2.71199 -0.00314 0.00185 -0.00571 -0.00388 2.70811 R4 2.69788 0.00192 0.00361 0.00140 0.00502 2.70290 R5 2.63937 -0.00057 0.00001 -0.00134 -0.00135 2.63802 R6 2.63128 -0.00031 0.00201 -0.00213 -0.00014 2.63114 R7 2.62579 0.00100 0.00069 -0.00001 0.00068 2.62647 R8 2.04763 -0.00132 -0.00102 -0.00090 -0.00192 2.04571 R9 2.62490 -0.00124 -0.00074 -0.00137 -0.00209 2.62281 R10 2.04237 0.00056 -0.00023 0.00187 0.00164 2.04402 R11 2.61786 0.00040 0.00082 -0.00063 0.00021 2.61807 R12 3.63091 -0.00012 -0.00197 0.00115 -0.00081 3.63010 R13 2.63496 -0.00249 -0.00081 -0.00294 -0.00376 2.63120 R14 2.04275 0.00045 -0.00028 0.00173 0.00144 2.04420 R15 2.04231 0.00144 -0.00114 0.00389 0.00275 2.04507 R16 2.05984 0.00026 -0.00050 0.00136 0.00086 2.06070 R17 2.06024 0.00045 -0.00081 0.00188 0.00107 2.06131 R18 2.06021 0.00032 -0.00039 0.00144 0.00105 2.06126 R19 2.69938 -0.00051 -0.00150 -0.00116 -0.00269 2.69669 R20 2.87285 -0.00022 -0.00048 -0.00035 -0.00082 2.87202 R21 2.06844 0.00054 0.00066 0.00132 0.00198 2.07042 R22 2.05883 0.00005 -0.00078 0.00134 0.00056 2.05939 R23 2.70595 -0.00172 -0.00139 -0.00209 -0.00344 2.70251 R24 2.05980 0.00028 -0.00049 0.00159 0.00110 2.06090 R25 2.06707 0.00065 0.00059 0.00154 0.00213 2.06920 A1 1.95505 -0.00013 0.00990 -0.00513 0.00474 1.95979 A2 1.91951 0.00235 -0.00084 0.01440 0.01351 1.93302 A3 1.91017 -0.00113 -0.00050 -0.00476 -0.00526 1.90491 A4 1.88642 -0.00084 -0.00338 0.00184 -0.00159 1.88482 A5 1.93224 0.00008 -0.00299 -0.00507 -0.00803 1.92421 A6 1.85783 -0.00031 -0.00300 -0.00072 -0.00366 1.85417 A7 2.06190 0.00957 0.01023 0.01658 0.02701 2.08891 A8 2.14210 -0.00835 -0.00592 -0.01573 -0.02144 2.12066 A9 2.07909 -0.00123 -0.00453 -0.00113 -0.00558 2.07351 A10 2.11041 -0.00019 0.00216 -0.00106 0.00105 2.11146 A11 2.08920 -0.00035 0.00331 -0.00289 0.00044 2.08964 A12 2.08332 0.00055 -0.00543 0.00409 -0.00132 2.08199 A13 2.07364 0.00083 0.00139 0.00225 0.00364 2.07728 A14 2.10710 -0.00052 -0.00155 -0.00136 -0.00290 2.10420 A15 2.10242 -0.00031 0.00017 -0.00090 -0.00073 2.10169 A16 2.11974 -0.00117 -0.00241 -0.00249 -0.00489 2.11485 A17 2.08021 0.00089 0.00132 0.00189 0.00320 2.08341 A18 2.08323 0.00028 0.00109 0.00060 0.00169 2.08492 A19 2.07871 0.00028 0.00055 0.00044 0.00098 2.07969 A20 2.09977 0.00024 0.00039 0.00113 0.00154 2.10131 A21 2.10469 -0.00052 -0.00094 -0.00158 -0.00250 2.10218 A22 2.10461 0.00149 0.00289 0.00207 0.00491 2.10953 A23 2.07590 0.00121 0.00192 0.00460 0.00656 2.08246 A24 2.10265 -0.00269 -0.00495 -0.00655 -0.01145 2.09120 A25 1.91196 0.00044 -0.00460 0.00347 -0.00114 1.91082 A26 1.91498 0.00122 0.00542 0.00358 0.00902 1.92399 A27 1.91574 -0.00001 0.00300 -0.00079 0.00223 1.91797 A28 1.91360 -0.00095 -0.00552 -0.00260 -0.00813 1.90547 A29 1.91521 -0.00052 -0.00212 -0.00301 -0.00513 1.91007 A30 1.89225 -0.00019 0.00378 -0.00071 0.00311 1.89536 A31 1.87455 0.00042 0.00071 -0.00219 -0.00145 1.87310 A32 1.78748 0.00031 -0.00266 0.00040 -0.00220 1.78527 A33 1.93957 -0.00034 0.00055 -0.00435 -0.00383 1.93574 A34 1.87463 0.00042 0.00166 0.00614 0.00777 1.88240 A35 1.95728 -0.00031 -0.00186 -0.00156 -0.00341 1.95388 A36 1.98298 0.00001 0.00417 -0.00080 0.00331 1.98629 A37 1.91682 -0.00006 -0.00170 0.00034 -0.00135 1.91547 A38 1.79854 -0.00033 -0.00324 0.00007 -0.00301 1.79553 A39 1.98764 0.00011 0.00309 -0.00150 0.00155 1.98920 A40 1.95578 -0.00071 -0.00254 -0.00253 -0.00513 1.95066 A41 1.87916 0.00082 0.00107 0.00790 0.00891 1.88807 A42 1.92802 -0.00003 0.00229 -0.00506 -0.00283 1.92518 A43 1.91032 0.00018 -0.00055 0.00125 0.00072 1.91104 A44 1.90058 0.00015 -0.00172 0.00175 0.00025 1.90083 D1 1.58702 -0.00024 -0.19547 0.06299 -0.13249 1.45452 D2 -1.53982 0.00019 -0.21647 0.08499 -0.13138 -1.67120 D3 -0.51117 -0.00070 -0.19717 0.05425 -0.14299 -0.65416 D4 2.64518 -0.00027 -0.21817 0.07625 -0.14188 2.50330 D5 -2.54628 -0.00103 -0.19278 0.04960 -0.14325 -2.68953 D6 0.61007 -0.00060 -0.21378 0.07160 -0.14214 0.46793 D7 -3.10114 -0.00149 -0.03115 -0.01697 -0.04812 3.13392 D8 -0.99960 -0.00162 -0.03748 -0.01579 -0.05325 -1.05285 D9 1.07805 -0.00112 -0.02751 -0.01495 -0.04247 1.03558 D10 -0.98378 0.00081 -0.02825 -0.00099 -0.02926 -1.01304 D11 1.11776 0.00067 -0.03458 0.00020 -0.03439 1.08337 D12 -3.08777 0.00118 -0.02461 0.00104 -0.02361 -3.11138 D13 1.04467 -0.00001 -0.03536 -0.00358 -0.03892 1.00574 D14 -3.13698 -0.00014 -0.04169 -0.00239 -0.04405 3.10215 D15 -1.05933 0.00036 -0.03173 -0.00155 -0.03327 -1.09260 D16 -1.73287 0.00087 -0.00492 0.02049 0.01558 -1.71729 D17 2.41107 0.00010 -0.01443 0.01671 0.00226 2.41333 D18 0.33476 0.00060 -0.00767 0.02209 0.01441 0.34917 D19 2.12878 0.00112 0.01605 -0.01132 0.00472 2.13350 D20 -1.99107 0.00023 0.02621 -0.02456 0.00170 -1.98937 D21 0.05502 -0.00090 0.01898 -0.02546 -0.00644 0.04858 D22 3.13749 0.00083 -0.01706 0.02625 0.00936 -3.13634 D23 0.02015 0.00041 -0.01980 0.01948 -0.00017 0.01998 D24 -0.01832 0.00036 0.00321 0.00493 0.00813 -0.01018 D25 -3.13565 -0.00007 0.00047 -0.00184 -0.00140 -3.13705 D26 3.13810 -0.00049 0.01912 -0.02327 -0.00385 3.13426 D27 0.00465 -0.00105 0.02784 -0.03994 -0.01192 -0.00727 D28 0.01141 -0.00015 -0.00176 -0.00120 -0.00301 0.00840 D29 -3.12205 -0.00071 0.00696 -0.01787 -0.01109 -3.13313 D30 0.00955 -0.00024 -0.00143 -0.00434 -0.00574 0.00382 D31 -3.12577 -0.00029 -0.00394 -0.00356 -0.00750 -3.13327 D32 3.12697 0.00017 0.00138 0.00232 0.00378 3.13075 D33 -0.00835 0.00012 -0.00112 0.00310 0.00201 -0.00634 D34 0.00636 -0.00007 -0.00181 0.00002 -0.00180 0.00456 D35 -3.13329 -0.00002 -0.00469 0.00289 -0.00183 -3.13513 D36 -3.14149 -0.00002 0.00069 -0.00076 -0.00005 -3.14153 D37 0.00204 0.00004 -0.00220 0.00211 -0.00008 0.00196 D38 -0.01308 0.00026 0.00322 0.00359 0.00678 -0.00630 D39 3.13536 0.00024 -0.00167 0.00576 0.00409 3.13944 D40 3.12657 0.00021 0.00611 0.00073 0.00681 3.13339 D41 -0.00818 0.00019 0.00122 0.00289 0.00412 -0.00406 D42 0.00400 -0.00015 -0.00140 -0.00296 -0.00431 -0.00031 D43 3.13733 0.00044 -0.01013 0.01402 0.00389 3.14122 D44 3.13873 -0.00012 0.00350 -0.00512 -0.00160 3.13713 D45 -0.01113 0.00046 -0.00524 0.01186 0.00660 -0.00452 D46 -0.56279 -0.00023 -0.00575 -0.01077 -0.01659 -0.57938 D47 1.53028 -0.00057 -0.00919 -0.01444 -0.02364 1.50665 D48 -2.65593 -0.00058 -0.00990 -0.01272 -0.02267 -2.67859 D49 0.57818 -0.00061 0.01656 -0.00507 0.01149 0.58967 D50 2.60830 0.00022 0.01733 0.00370 0.02105 2.62934 D51 -1.49464 -0.00003 0.01696 0.00211 0.01906 -1.47558 D52 -1.50251 -0.00024 0.01834 0.00058 0.01891 -1.48360 D53 0.52761 0.00059 0.01911 0.00934 0.02846 0.55607 D54 2.70786 0.00034 0.01874 0.00776 0.02647 2.73433 D55 2.59412 0.00008 0.01883 0.00206 0.02088 2.61501 D56 -1.65894 0.00091 0.01959 0.01082 0.03044 -1.62850 D57 0.52131 0.00066 0.01923 0.00923 0.02845 0.54976 D58 -0.39172 0.00100 -0.02181 0.01897 -0.00284 -0.39456 D59 -2.49771 0.00066 -0.02419 0.01703 -0.00718 -2.50489 D60 1.70034 -0.00004 -0.02551 0.01361 -0.01185 1.68849 Item Value Threshold Converged? Maximum Force 0.009570 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.372323 0.001800 NO RMS Displacement 0.100694 0.001200 NO Predicted change in Energy=-6.984269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058039 -0.093618 -0.030425 2 6 0 -0.055110 -0.043408 1.497573 3 6 0 0.970713 0.627879 2.165271 4 6 0 1.003209 0.684989 3.553587 5 6 0 -0.001753 0.057974 4.276950 6 6 0 -1.025911 -0.623312 3.639492 7 6 0 -1.046333 -0.670195 2.248059 8 1 0 -1.841166 -1.199690 1.739102 9 1 0 -1.801769 -1.109224 4.215773 10 35 0 0.027393 0.139645 6.195958 11 1 0 1.797083 1.213518 4.063862 12 1 0 1.746775 1.123990 1.596504 13 6 0 0.827683 -1.206595 -0.573271 14 1 0 0.785871 -1.205880 -1.662945 15 1 0 1.859972 -1.056816 -0.254237 16 1 0 0.483920 -2.171143 -0.197431 17 8 0 0.402974 1.146924 -0.580167 18 6 0 -0.750104 1.906937 -0.939620 19 6 0 -1.731650 0.825815 -1.361007 20 8 0 -1.401594 -0.260697 -0.491662 21 1 0 -2.777319 1.087983 -1.196057 22 1 0 -1.588882 0.532895 -2.406371 23 1 0 -1.119408 2.484914 -0.085259 24 1 0 -0.466785 2.582543 -1.746409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528825 0.000000 3 C 2.529816 1.395980 0.000000 4 C 3.818064 2.424417 1.389870 0.000000 5 C 4.310409 2.781738 2.393673 1.387931 0.000000 6 C 3.832185 2.422099 2.779445 2.415856 1.385425 7 C 2.549638 1.392342 2.400068 2.782364 2.395366 8 H 2.744843 2.141336 3.380575 3.864562 3.377252 9 H 4.701302 3.402263 3.861183 3.394936 2.146194 10 Br 6.231336 4.702673 4.168292 2.869101 1.920966 11 H 4.681160 3.405337 2.151861 1.081646 2.148604 12 H 2.717871 2.149278 1.082541 2.139108 3.373208 13 C 1.522466 2.533914 3.299297 4.543110 5.080526 14 H 2.148124 3.470946 4.248774 5.552912 6.123727 15 H 2.157918 2.786283 3.079448 4.274044 5.023986 16 H 2.153537 2.773238 3.695112 4.743131 5.022443 17 O 1.433071 2.437977 2.851170 4.202570 4.994117 18 C 2.303868 3.197932 3.773268 4.975558 5.584917 19 C 2.327398 3.426049 4.447086 5.626057 5.947158 20 O 1.430313 2.411905 3.671062 4.800150 4.980037 21 H 3.185806 3.993257 5.055488 6.083906 6.222418 22 H 2.895017 4.233835 5.240273 6.501013 6.885588 23 H 2.788967 3.167096 3.589160 4.581095 5.115472 24 H 3.205232 4.193866 4.603081 5.818209 6.547562 6 7 8 9 10 6 C 0.000000 7 C 1.392372 0.000000 8 H 2.146703 1.082202 0.000000 9 H 1.081742 2.152981 2.478636 0.000000 10 Br 2.868287 4.170687 5.014867 2.970965 0.000000 11 H 3.394603 3.864004 4.946204 4.286017 2.971673 12 H 3.861949 3.383058 4.277049 4.943680 5.008012 13 C 4.639331 3.429222 3.531271 5.464287 6.948041 14 H 5.633629 4.351998 4.298289 6.423749 8.009250 15 H 4.865940 3.854552 4.206214 5.778588 6.811378 16 H 4.404242 3.251913 3.178036 5.082167 6.813485 17 O 4.793847 3.660776 3.990209 5.740395 6.860871 18 C 5.238941 4.109825 4.244655 6.064759 7.392178 19 C 5.253858 3.966493 3.704773 5.903369 7.789273 20 O 4.164019 2.792843 2.459927 4.800008 6.850294 21 H 5.420193 4.236677 3.837314 5.921766 7.962891 22 H 6.181117 4.837924 4.500050 6.826029 8.761681 23 H 4.852172 3.924847 4.174390 5.646443 6.802141 24 H 6.292699 5.183817 5.323814 7.138553 8.324251 11 12 13 14 15 11 H 0.000000 12 H 2.469494 0.000000 13 C 5.319744 3.314254 0.000000 14 H 6.298599 4.120151 1.090477 0.000000 15 H 4.878970 2.862512 1.090796 1.777743 0.000000 16 H 5.598120 3.958651 1.090771 1.780629 1.771573 17 O 4.849225 2.558169 2.391543 2.618149 2.661869 18 C 5.657192 3.644082 3.509658 3.545708 4.008251 19 C 6.483168 4.575502 3.361756 3.249133 4.203449 20 O 5.758267 4.023683 2.423027 2.655237 3.365708 21 H 6.971919 5.316683 4.318447 4.263345 5.195349 22 H 7.334298 5.243950 3.496551 3.035700 4.365027 23 H 5.228534 3.591023 4.201970 4.443101 4.631319 24 H 6.384244 4.266415 4.172465 3.991023 4.570045 16 17 18 19 20 16 H 0.000000 17 O 3.341049 0.000000 18 C 4.324858 1.427029 0.000000 19 C 3.904410 2.295526 1.519810 0.000000 20 O 2.700285 2.290348 2.307324 1.430107 0.000000 21 H 4.717503 3.239916 2.201374 1.090579 2.051274 22 H 4.060511 2.771198 2.177819 1.094976 2.081100 23 H 4.925659 2.086336 1.095618 2.180592 2.789834 24 H 5.089274 2.043918 1.089781 2.198752 3.245347 21 22 23 24 21 H 0.000000 22 H 1.784759 0.000000 23 H 2.435971 3.068933 0.000000 24 H 2.806273 2.428108 1.787420 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.447430 0.155057 -0.494320 2 6 0 -0.928964 0.083458 -0.331722 3 6 0 -0.211336 1.240533 -0.023586 4 6 0 1.170263 1.207392 0.124149 5 6 0 1.836622 0.001529 -0.043818 6 6 0 1.149724 -1.159459 -0.359540 7 6 0 -0.234466 -1.111190 -0.502325 8 1 0 -0.781686 -2.011628 -0.749147 9 1 0 1.682003 -2.092164 -0.489562 10 35 0 3.744882 -0.057955 0.168582 11 1 0 1.718762 2.106508 0.370518 12 1 0 -0.736623 2.176676 0.116429 13 6 0 -2.858124 0.607427 -1.888807 14 1 0 -3.946150 0.634812 -1.956548 15 1 0 -2.461164 1.602304 -2.094912 16 1 0 -2.465306 -0.085139 -2.634346 17 8 0 -3.017104 1.067372 0.452699 18 6 0 -3.509443 0.292926 1.545515 19 6 0 -3.957943 -0.986686 0.859029 20 8 0 -3.011249 -1.126904 -0.203664 21 1 0 -3.894726 -1.873765 1.490264 22 1 0 -4.971820 -0.896965 0.455326 23 1 0 -2.718814 0.107626 2.281006 24 1 0 -4.321951 0.850496 2.010884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8543611 0.2298059 0.2271364 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1055.2813753750 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.81D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.99D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.950714 -0.310068 0.000324 0.000464 Ang= -36.13 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42339279 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001003132 0.002032828 0.000030629 2 6 0.001348660 0.002493278 0.000251623 3 6 -0.000363995 -0.000555054 -0.000362400 4 6 -0.000497793 -0.000503502 0.000305956 5 6 0.000683838 0.000503805 0.000763934 6 6 -0.000456156 -0.000608103 -0.000788682 7 6 0.000384055 -0.001061380 -0.000589222 8 1 -0.000730477 0.000669840 0.000488965 9 1 -0.000061403 -0.000036223 -0.000142942 10 35 0.000008233 -0.000072256 -0.000291287 11 1 0.000046209 0.000065985 -0.000117038 12 1 -0.000267852 0.000324062 -0.000350095 13 6 -0.000054224 -0.000000053 0.000893080 14 1 -0.000038167 -0.000090984 -0.000050019 15 1 0.000171209 0.000006415 -0.000109261 16 1 0.000012485 0.000061797 -0.000091479 17 8 -0.000626131 -0.002400333 -0.000096727 18 6 0.000901359 0.000190091 -0.000289272 19 6 -0.000362754 -0.000775102 0.001639870 20 8 -0.001080197 -0.000550719 -0.001366991 21 1 0.000188209 0.000341115 -0.000282991 22 1 0.000209181 -0.000040330 -0.000077343 23 1 -0.000175301 -0.000249241 0.000163440 24 1 -0.000242118 0.000254065 0.000468251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002493278 RMS 0.000703710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002259379 RMS 0.000388308 Search for a local minimum. Step number 6 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -7.42D-04 DEPred=-6.98D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 2.4000D+00 1.1242D+00 Trust test= 1.06D+00 RLast= 3.75D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00234 0.00972 0.01377 0.01811 Eigenvalues --- 0.02758 0.02818 0.02838 0.02851 0.02862 Eigenvalues --- 0.02863 0.02870 0.02903 0.04891 0.05153 Eigenvalues --- 0.05567 0.05636 0.05660 0.05977 0.06102 Eigenvalues --- 0.08354 0.09719 0.10648 0.11066 0.11232 Eigenvalues --- 0.12113 0.15511 0.15880 0.15974 0.16000 Eigenvalues --- 0.16004 0.16018 0.16080 0.16260 0.18983 Eigenvalues --- 0.19753 0.22007 0.22169 0.23039 0.24005 Eigenvalues --- 0.25000 0.26955 0.28414 0.28693 0.30455 Eigenvalues --- 0.31747 0.31785 0.31964 0.32077 0.32164 Eigenvalues --- 0.32270 0.32535 0.33194 0.33292 0.33674 Eigenvalues --- 0.34607 0.37718 0.38802 0.42142 0.43357 Eigenvalues --- 0.50417 0.50962 0.55763 0.56542 0.56940 Eigenvalues --- 0.58472 RFO step: Lambda=-2.39318457D-04 EMin= 1.98863589D-03 Quartic linear search produced a step of 0.17313. Iteration 1 RMS(Cart)= 0.01876396 RMS(Int)= 0.00016403 Iteration 2 RMS(Cart)= 0.00031207 RMS(Int)= 0.00003783 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88906 -0.00079 0.00102 -0.00264 -0.00162 2.88744 R2 2.87704 -0.00016 0.00033 -0.00095 -0.00063 2.87642 R3 2.70811 -0.00226 -0.00067 -0.00715 -0.00787 2.70024 R4 2.70290 0.00108 0.00087 0.00335 0.00419 2.70709 R5 2.63802 -0.00113 -0.00023 -0.00221 -0.00244 2.63558 R6 2.63114 0.00020 -0.00002 0.00060 0.00059 2.63173 R7 2.62647 0.00030 0.00012 0.00085 0.00097 2.62744 R8 2.04571 0.00014 -0.00033 0.00028 -0.00005 2.04566 R9 2.62281 -0.00011 -0.00036 -0.00025 -0.00062 2.62218 R10 2.04402 0.00001 0.00028 -0.00025 0.00003 2.04405 R11 2.61807 0.00070 0.00004 0.00148 0.00150 2.61958 R12 3.63010 -0.00029 -0.00014 -0.00170 -0.00184 3.62826 R13 2.63120 -0.00060 -0.00065 -0.00096 -0.00161 2.62959 R14 2.04420 -0.00002 0.00025 -0.00035 -0.00010 2.04410 R15 2.04507 -0.00002 0.00048 -0.00049 -0.00001 2.04505 R16 2.06070 0.00005 0.00015 -0.00003 0.00011 2.06082 R17 2.06131 0.00013 0.00018 0.00022 0.00041 2.06171 R18 2.06126 -0.00009 0.00018 -0.00046 -0.00028 2.06098 R19 2.69669 -0.00036 -0.00047 -0.00095 -0.00142 2.69527 R20 2.87202 0.00006 -0.00014 0.00100 0.00091 2.87293 R21 2.07042 0.00006 0.00034 0.00002 0.00036 2.07078 R22 2.05939 -0.00025 0.00010 -0.00105 -0.00096 2.05843 R23 2.70251 -0.00095 -0.00060 -0.00136 -0.00193 2.70058 R24 2.06090 -0.00014 0.00019 -0.00067 -0.00048 2.06042 R25 2.06920 0.00011 0.00037 0.00010 0.00047 2.06967 A1 1.95979 -0.00031 0.00082 -0.00457 -0.00378 1.95601 A2 1.93302 0.00001 0.00234 0.00019 0.00256 1.93559 A3 1.90491 -0.00001 -0.00091 0.00061 -0.00027 1.90464 A4 1.88482 0.00001 -0.00028 0.00075 0.00048 1.88531 A5 1.92421 0.00001 -0.00139 0.00142 0.00006 1.92427 A6 1.85417 0.00033 -0.00063 0.00197 0.00124 1.85541 A7 2.08891 0.00093 0.00468 0.00366 0.00826 2.09717 A8 2.12066 -0.00139 -0.00371 -0.00590 -0.00968 2.11098 A9 2.07351 0.00046 -0.00097 0.00198 0.00099 2.07450 A10 2.11146 -0.00025 0.00018 -0.00149 -0.00130 2.11016 A11 2.08964 -0.00020 0.00008 -0.00223 -0.00216 2.08748 A12 2.08199 0.00045 -0.00023 0.00372 0.00348 2.08547 A13 2.07728 0.00019 0.00063 0.00071 0.00134 2.07862 A14 2.10420 -0.00023 -0.00050 -0.00099 -0.00149 2.10271 A15 2.10169 0.00005 -0.00013 0.00028 0.00016 2.10185 A16 2.11485 -0.00025 -0.00085 -0.00018 -0.00104 2.11382 A17 2.08341 0.00017 0.00055 0.00026 0.00082 2.08423 A18 2.08492 0.00009 0.00029 -0.00008 0.00021 2.08513 A19 2.07969 -0.00007 0.00017 -0.00035 -0.00018 2.07951 A20 2.10131 0.00020 0.00027 0.00090 0.00117 2.10248 A21 2.10218 -0.00013 -0.00043 -0.00056 -0.00100 2.10119 A22 2.10953 -0.00007 0.00085 -0.00064 0.00022 2.10975 A23 2.08246 0.00061 0.00114 0.00369 0.00480 2.08726 A24 2.09120 -0.00054 -0.00198 -0.00305 -0.00506 2.08613 A25 1.91082 0.00002 -0.00020 -0.00029 -0.00048 1.91034 A26 1.92399 0.00015 0.00156 -0.00022 0.00133 1.92533 A27 1.91797 0.00001 0.00039 -0.00018 0.00020 1.91816 A28 1.90547 -0.00008 -0.00141 0.00070 -0.00070 1.90476 A29 1.91007 -0.00008 -0.00089 -0.00047 -0.00136 1.90872 A30 1.89536 -0.00001 0.00054 0.00047 0.00100 1.89636 A31 1.87310 0.00016 -0.00025 -0.00502 -0.00551 1.86759 A32 1.78527 -0.00008 -0.00038 -0.00201 -0.00245 1.78283 A33 1.93574 0.00008 -0.00066 -0.00008 -0.00075 1.93499 A34 1.88240 0.00008 0.00134 0.00180 0.00317 1.88557 A35 1.95388 -0.00018 -0.00059 -0.00118 -0.00178 1.95210 A36 1.98629 0.00018 0.00057 0.00200 0.00260 1.98889 A37 1.91547 -0.00006 -0.00023 -0.00049 -0.00072 1.91475 A38 1.79553 0.00006 -0.00052 0.00107 0.00050 1.79603 A39 1.98920 -0.00011 0.00027 -0.00117 -0.00091 1.98829 A40 1.95066 -0.00025 -0.00089 -0.00196 -0.00283 1.94783 A41 1.88807 0.00019 0.00154 0.00301 0.00458 1.89265 A42 1.92518 0.00003 -0.00049 -0.00050 -0.00100 1.92418 A43 1.91104 0.00009 0.00012 -0.00018 -0.00006 1.91098 A44 1.90083 -0.00051 0.00004 -0.00283 -0.00298 1.89785 D1 1.45452 -0.00016 -0.02294 0.02682 0.00389 1.45841 D2 -1.67120 0.00016 -0.02275 0.04616 0.02341 -1.64779 D3 -0.65416 0.00003 -0.02476 0.02885 0.00406 -0.65009 D4 2.50330 0.00035 -0.02456 0.04820 0.02358 2.52689 D5 -2.68953 -0.00036 -0.02480 0.02599 0.00123 -2.68830 D6 0.46793 -0.00004 -0.02461 0.04533 0.02075 0.48868 D7 3.13392 -0.00007 -0.00833 -0.01108 -0.01942 3.11450 D8 -1.05285 -0.00007 -0.00922 -0.01054 -0.01976 -1.07262 D9 1.03558 0.00001 -0.00735 -0.01021 -0.01757 1.01801 D10 -1.01304 -0.00025 -0.00507 -0.01327 -0.01830 -1.03133 D11 1.08337 -0.00026 -0.00595 -0.01272 -0.01864 1.06473 D12 -3.11138 -0.00017 -0.00409 -0.01240 -0.01645 -3.12783 D13 1.00574 0.00015 -0.00674 -0.00973 -0.01651 0.98924 D14 3.10215 0.00015 -0.00763 -0.00919 -0.01685 3.08530 D15 -1.09260 0.00023 -0.00576 -0.00886 -0.01466 -1.10726 D16 -1.71729 0.00019 0.00270 0.02750 0.03020 -1.68710 D17 2.41333 0.00057 0.00039 0.03256 0.03295 2.44628 D18 0.34917 0.00038 0.00249 0.02949 0.03198 0.38114 D19 2.13350 -0.00016 0.00082 -0.02675 -0.02595 2.10755 D20 -1.98937 -0.00055 0.00029 -0.03112 -0.03084 -2.02021 D21 0.04858 -0.00035 -0.00112 -0.02841 -0.02954 0.01904 D22 -3.13634 0.00049 0.00162 0.02183 0.02353 -3.11280 D23 0.01998 0.00050 -0.00003 0.02224 0.02229 0.04228 D24 -0.01018 0.00016 0.00141 0.00293 0.00432 -0.00586 D25 -3.13705 0.00017 -0.00024 0.00335 0.00308 -3.13397 D26 3.13426 -0.00048 -0.00067 -0.02275 -0.02332 3.11094 D27 -0.00727 -0.00073 -0.00206 -0.03171 -0.03373 -0.04100 D28 0.00840 -0.00017 -0.00052 -0.00359 -0.00411 0.00428 D29 -3.13313 -0.00042 -0.00192 -0.01255 -0.01453 3.13552 D30 0.00382 -0.00003 -0.00099 0.00029 -0.00068 0.00314 D31 -3.13327 -0.00003 -0.00130 -0.00036 -0.00165 -3.13492 D32 3.13075 -0.00004 0.00065 -0.00017 0.00052 3.13126 D33 -0.00634 -0.00004 0.00035 -0.00082 -0.00046 -0.00680 D34 0.00456 -0.00010 -0.00031 -0.00298 -0.00330 0.00126 D35 -3.13513 -0.00003 -0.00032 -0.00164 -0.00197 -3.13710 D36 -3.14153 -0.00010 -0.00001 -0.00233 -0.00233 3.13932 D37 0.00196 -0.00003 -0.00001 -0.00099 -0.00100 0.00096 D38 -0.00630 0.00008 0.00117 0.00234 0.00350 -0.00280 D39 3.13944 0.00015 0.00071 0.00415 0.00485 -3.13890 D40 3.13339 0.00002 0.00118 0.00100 0.00217 3.13556 D41 -0.00406 0.00009 0.00071 0.00280 0.00352 -0.00054 D42 -0.00031 0.00006 -0.00075 0.00101 0.00028 -0.00002 D43 3.14122 0.00030 0.00067 0.01002 0.01069 -3.13127 D44 3.13713 -0.00001 -0.00028 -0.00079 -0.00106 3.13608 D45 -0.00452 0.00024 0.00114 0.00822 0.00935 0.00483 D46 -0.57938 -0.00021 -0.00287 -0.01892 -0.02176 -0.60114 D47 1.50665 -0.00043 -0.00409 -0.02147 -0.02555 1.48109 D48 -2.67859 -0.00041 -0.00392 -0.02098 -0.02489 -2.70348 D49 0.58967 -0.00002 0.00199 0.00243 0.00440 0.59407 D50 2.62934 0.00019 0.00364 0.00612 0.00974 2.63908 D51 -1.47558 0.00003 0.00330 0.00334 0.00663 -1.46896 D52 -1.48360 0.00001 0.00327 0.00425 0.00752 -1.47608 D53 0.55607 0.00023 0.00493 0.00794 0.01286 0.56894 D54 2.73433 0.00006 0.00458 0.00516 0.00975 2.74408 D55 2.61501 0.00010 0.00362 0.00428 0.00788 2.62289 D56 -1.62850 0.00032 0.00527 0.00797 0.01323 -1.61528 D57 0.54976 0.00015 0.00493 0.00519 0.01011 0.55987 D58 -0.39456 0.00028 -0.00049 0.01646 0.01594 -0.37862 D59 -2.50489 0.00028 -0.00124 0.01586 0.01459 -2.49030 D60 1.68849 0.00003 -0.00205 0.01453 0.01245 1.70093 Item Value Threshold Converged? Maximum Force 0.002259 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.080647 0.001800 NO RMS Displacement 0.018834 0.001200 NO Predicted change in Energy=-1.386614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055816 -0.094134 -0.037036 2 6 0 -0.056218 -0.024545 1.489347 3 6 0 0.962969 0.650965 2.160241 4 6 0 0.996430 0.695036 3.549521 5 6 0 -0.000427 0.051812 4.269225 6 6 0 -1.021362 -0.630688 3.626190 7 6 0 -1.042817 -0.664649 2.235248 8 1 0 -1.842315 -1.187544 1.726788 9 1 0 -1.794548 -1.126350 4.197640 10 35 0 0.032641 0.113039 6.187956 11 1 0 1.786733 1.226156 4.062675 12 1 0 1.732080 1.158682 1.592321 13 6 0 0.826923 -1.219396 -0.558047 14 1 0 0.774419 -1.247714 -1.646951 15 1 0 1.862523 -1.060116 -0.253960 16 1 0 0.487883 -2.174314 -0.154755 17 8 0 0.410911 1.132039 -0.603111 18 6 0 -0.741791 1.903420 -0.935554 19 6 0 -1.734489 0.830945 -1.354635 20 8 0 -1.400906 -0.264401 -0.499519 21 1 0 -2.776422 1.100278 -1.179575 22 1 0 -1.601875 0.546653 -2.403969 23 1 0 -1.096061 2.470021 -0.067075 24 1 0 -0.468696 2.590234 -1.735695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527968 0.000000 3 C 2.533993 1.394688 0.000000 4 C 3.820131 2.422846 1.390381 0.000000 5 C 4.309089 2.781486 2.394771 1.387600 0.000000 6 C 3.826145 2.421778 2.780146 2.415555 1.386221 7 C 2.542229 1.392652 2.399926 2.781112 2.395194 8 H 2.738284 2.144548 3.381954 3.863280 3.375283 9 H 4.692668 3.401561 3.861831 3.395153 2.147570 10 Br 6.229066 4.701463 4.168616 2.868614 1.919992 11 H 4.684632 3.403342 2.151438 1.081662 2.148415 12 H 2.724137 2.146774 1.082516 2.141677 3.375286 13 C 1.522135 2.529709 3.302401 4.534964 5.059944 14 H 2.147525 3.467343 4.258550 5.552197 6.106578 15 H 2.158750 2.791611 3.092792 4.277516 5.016589 16 H 2.153280 2.760548 3.683357 4.713115 4.976513 17 O 1.428908 2.436037 2.858727 4.216416 5.007569 18 C 2.295239 3.172886 3.749507 4.959587 5.573849 19 C 2.325894 3.411259 4.434301 5.614903 5.936481 20 O 1.432533 2.412738 3.674252 4.802340 4.980186 21 H 3.183349 3.973396 5.033816 6.063248 6.204422 22 H 2.898842 4.227675 5.236538 6.497481 6.880481 23 H 2.767292 3.118747 3.536878 4.539698 5.084451 24 H 3.203396 4.172302 4.581348 5.802747 6.536201 6 7 8 9 10 6 C 0.000000 7 C 1.391521 0.000000 8 H 2.142843 1.082196 0.000000 9 H 1.081689 2.151569 2.472071 0.000000 10 Br 2.868222 4.169569 5.010887 2.972551 0.000000 11 H 3.394670 3.862769 4.944927 4.286965 2.971984 12 H 3.862629 3.382002 4.277751 4.944305 5.010121 13 C 4.612003 3.406782 3.513732 5.431143 6.922053 14 H 5.604602 4.325943 4.270016 6.385418 7.986717 15 H 4.853531 3.846238 4.203025 5.761536 6.798752 16 H 4.353866 3.214692 3.153370 5.025044 6.757900 17 O 4.800583 3.660286 3.985715 5.745571 6.877503 18 C 5.225837 4.091403 4.225314 6.052890 7.385770 19 C 5.239612 3.949996 3.685253 5.887475 7.780026 20 O 4.159290 2.787002 2.450200 4.791786 6.849806 21 H 5.401097 4.216797 3.814923 5.902236 7.946445 22 H 6.171381 4.827229 4.486469 6.813025 8.756759 23 H 4.822881 3.889689 4.141572 5.622238 6.778992 24 H 6.279298 5.166456 5.305396 7.125682 8.316975 11 12 13 14 15 11 H 0.000000 12 H 2.471879 0.000000 13 C 5.315358 3.331463 0.000000 14 H 6.304335 4.147377 1.090537 0.000000 15 H 4.885296 2.889434 1.091012 1.777523 0.000000 16 H 5.571079 3.963478 1.090624 1.779702 1.772262 17 O 4.865317 2.562444 2.388377 2.623921 2.652287 18 C 5.642199 3.614530 3.515018 3.568560 4.003694 19 C 6.473209 4.561694 3.376282 3.271222 4.210236 20 O 5.761633 4.026979 2.424596 2.648687 3.368001 21 H 6.951216 5.292769 4.330275 4.282520 5.200372 22 H 7.332249 5.240245 3.524971 3.072394 4.382499 23 H 5.187729 3.531513 4.189358 4.451546 4.609773 24 H 6.369361 4.238921 4.192704 4.035227 4.577682 16 17 18 19 20 16 H 0.000000 17 O 3.337502 0.000000 18 C 4.330088 1.426278 0.000000 19 C 3.925587 2.293073 1.520289 0.000000 20 O 2.708165 2.289860 2.307381 1.429084 0.000000 21 H 4.735916 3.239199 2.200978 1.090326 2.053501 22 H 4.102404 2.763526 2.176420 1.095222 2.079694 23 H 4.907792 2.085305 1.095811 2.179902 2.785140 24 H 5.110317 2.045186 1.089275 2.200576 3.247474 21 22 23 24 21 H 0.000000 22 H 1.784713 0.000000 23 H 2.436691 3.068594 0.000000 24 H 2.802648 2.430413 1.786710 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.447489 0.139717 -0.501377 2 6 0 -0.932439 0.079339 -0.312524 3 6 0 -0.214211 1.241876 -0.033575 4 6 0 1.168637 1.210379 0.107490 5 6 0 1.834248 0.001419 -0.036780 6 6 0 1.143961 -1.167067 -0.319187 7 6 0 -0.240057 -1.120480 -0.455773 8 1 0 -0.786106 -2.030692 -0.666705 9 1 0 1.673219 -2.104247 -0.427032 10 35 0 3.742963 -0.054000 0.163481 11 1 0 1.718143 2.115121 0.329926 12 1 0 -0.740938 2.179858 0.087205 13 6 0 -2.831699 0.536775 -1.919693 14 1 0 -3.918117 0.539800 -2.014338 15 1 0 -2.449801 1.532260 -2.150927 16 1 0 -2.408730 -0.173118 -2.631458 17 8 0 -3.035932 1.082817 0.396439 18 6 0 -3.505101 0.347677 1.525031 19 6 0 -3.949570 -0.961157 0.892040 20 8 0 -3.012634 -1.134999 -0.172954 21 1 0 -3.877881 -1.821246 1.558311 22 1 0 -4.967418 -0.891255 0.493780 23 1 0 -2.700889 0.195821 2.253718 24 1 0 -4.314368 0.914297 1.983886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8575888 0.2301810 0.2274673 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1055.9366822799 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.79D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.68D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.016198 0.000357 -0.000031 Ang= 1.86 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42358497 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001371493 0.001498764 0.000543177 2 6 0.000112548 0.000408609 0.000163602 3 6 -0.000311691 -0.000477706 -0.000483669 4 6 -0.000151652 -0.000079425 0.000194918 5 6 0.000359359 0.000251561 0.000272087 6 6 -0.000154986 -0.000134895 -0.000250546 7 6 -0.000248665 -0.000471280 0.000364698 8 1 -0.000048911 0.000279008 -0.000038257 9 1 -0.000007627 -0.000015020 0.000037187 10 35 0.000036178 -0.000045332 -0.000032666 11 1 0.000008266 0.000077377 -0.000028673 12 1 0.000026762 0.000262634 -0.000117373 13 6 -0.000217732 -0.000304536 0.000324551 14 1 -0.000017383 0.000013104 -0.000057925 15 1 -0.000108760 0.000064455 0.000123019 16 1 0.000068225 -0.000021320 -0.000090779 17 8 -0.000317519 -0.001295323 -0.000524882 18 6 0.000140596 0.000488649 -0.000139034 19 6 -0.000123554 -0.000020290 0.000711817 20 8 -0.000214273 -0.000639869 -0.001216293 21 1 -0.000049448 0.000204957 -0.000057107 22 1 0.000028285 -0.000045728 0.000029469 23 1 -0.000164559 -0.000177888 0.000090459 24 1 -0.000014954 0.000179493 0.000182216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001498764 RMS 0.000399458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769822 RMS 0.000181542 Search for a local minimum. Step number 7 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.92D-04 DEPred=-1.39D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.4000D+00 3.8892D-01 Trust test= 1.39D+00 RLast= 1.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00196 0.00247 0.00710 0.00983 0.01863 Eigenvalues --- 0.02764 0.02819 0.02831 0.02853 0.02862 Eigenvalues --- 0.02867 0.02869 0.02934 0.04883 0.05149 Eigenvalues --- 0.05564 0.05651 0.05673 0.05999 0.06114 Eigenvalues --- 0.08339 0.09795 0.10579 0.11055 0.11202 Eigenvalues --- 0.12099 0.15579 0.15904 0.15963 0.16000 Eigenvalues --- 0.16005 0.16024 0.16172 0.16531 0.18972 Eigenvalues --- 0.19767 0.22025 0.22079 0.23175 0.24009 Eigenvalues --- 0.25000 0.28378 0.28628 0.29824 0.31422 Eigenvalues --- 0.31746 0.31794 0.31961 0.32116 0.32175 Eigenvalues --- 0.32364 0.32657 0.33195 0.33307 0.33736 Eigenvalues --- 0.36164 0.37660 0.38239 0.41737 0.43507 Eigenvalues --- 0.50661 0.50920 0.55565 0.56568 0.56915 Eigenvalues --- 0.58464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.77015241D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.14092 -1.14092 Iteration 1 RMS(Cart)= 0.03192519 RMS(Int)= 0.00036066 Iteration 2 RMS(Cart)= 0.00067377 RMS(Int)= 0.00012457 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00012457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88744 0.00008 -0.00185 0.00353 0.00168 2.88912 R2 2.87642 -0.00008 -0.00071 0.00027 -0.00044 2.87598 R3 2.70024 -0.00077 -0.00898 0.00115 -0.00798 2.69227 R4 2.70709 0.00060 0.00479 0.00036 0.00501 2.71211 R5 2.63558 -0.00052 -0.00278 0.00044 -0.00233 2.63325 R6 2.63173 0.00041 0.00067 0.00077 0.00146 2.63319 R7 2.62744 0.00016 0.00110 0.00020 0.00130 2.62874 R8 2.04566 0.00020 -0.00005 0.00008 0.00003 2.04569 R9 2.62218 -0.00011 -0.00071 -0.00023 -0.00096 2.62122 R10 2.04405 0.00003 0.00003 0.00016 0.00020 2.04424 R11 2.61958 0.00039 0.00172 0.00004 0.00175 2.62133 R12 3.62826 -0.00003 -0.00210 0.00112 -0.00098 3.62728 R13 2.62959 0.00003 -0.00183 0.00082 -0.00101 2.62859 R14 2.04410 0.00003 -0.00011 0.00021 0.00010 2.04420 R15 2.04505 -0.00008 -0.00001 0.00007 0.00005 2.04511 R16 2.06082 0.00006 0.00013 0.00015 0.00028 2.06109 R17 2.06171 -0.00006 0.00046 -0.00057 -0.00011 2.06161 R18 2.06098 -0.00004 -0.00032 0.00008 -0.00023 2.06075 R19 2.69527 0.00019 -0.00162 0.00136 -0.00025 2.69502 R20 2.87293 0.00001 0.00103 -0.00046 0.00077 2.87370 R21 2.07078 0.00003 0.00042 -0.00001 0.00041 2.07119 R22 2.05843 -0.00002 -0.00109 0.00052 -0.00057 2.05786 R23 2.70058 -0.00013 -0.00221 0.00163 -0.00050 2.70008 R24 2.06042 0.00009 -0.00055 0.00081 0.00026 2.06068 R25 2.06967 -0.00001 0.00053 -0.00035 0.00018 2.06985 A1 1.95601 -0.00022 -0.00432 0.00050 -0.00393 1.95208 A2 1.93559 0.00000 0.00292 0.00370 0.00674 1.94232 A3 1.90464 0.00026 -0.00031 0.00112 0.00088 1.90551 A4 1.88531 0.00020 0.00055 0.00164 0.00231 1.88761 A5 1.92427 -0.00017 0.00007 -0.00326 -0.00306 1.92121 A6 1.85541 -0.00007 0.00142 -0.00398 -0.00290 1.85251 A7 2.09717 -0.00064 0.00943 -0.00426 0.00504 2.10221 A8 2.11098 0.00056 -0.01104 0.00559 -0.00557 2.10542 A9 2.07450 0.00007 0.00113 -0.00112 -0.00004 2.07446 A10 2.11016 0.00009 -0.00148 0.00122 -0.00023 2.10993 A11 2.08748 -0.00006 -0.00247 0.00042 -0.00206 2.08542 A12 2.08547 -0.00003 0.00397 -0.00168 0.00228 2.08775 A13 2.07862 0.00005 0.00153 -0.00048 0.00104 2.07966 A14 2.10271 -0.00007 -0.00170 0.00062 -0.00108 2.10163 A15 2.10185 0.00002 0.00018 -0.00014 0.00005 2.10190 A16 2.11382 -0.00010 -0.00118 0.00004 -0.00116 2.11266 A17 2.08423 0.00004 0.00094 -0.00011 0.00083 2.08506 A18 2.08513 0.00006 0.00024 0.00007 0.00032 2.08545 A19 2.07951 0.00000 -0.00020 0.00031 0.00012 2.07963 A20 2.10248 -0.00002 0.00133 -0.00117 0.00015 2.10263 A21 2.10119 0.00002 -0.00114 0.00087 -0.00027 2.10091 A22 2.10975 -0.00012 0.00025 0.00002 0.00028 2.11002 A23 2.08726 -0.00003 0.00548 -0.00322 0.00221 2.08947 A24 2.08613 0.00015 -0.00578 0.00322 -0.00260 2.08353 A25 1.91034 -0.00001 -0.00055 0.00053 -0.00002 1.91032 A26 1.92533 -0.00023 0.00152 -0.00333 -0.00181 1.92352 A27 1.91816 0.00019 0.00023 0.00159 0.00182 1.91998 A28 1.90476 0.00011 -0.00080 0.00141 0.00060 1.90536 A29 1.90872 -0.00006 -0.00155 0.00054 -0.00101 1.90771 A30 1.89636 0.00000 0.00114 -0.00073 0.00041 1.89677 A31 1.86759 0.00022 -0.00628 0.00107 -0.00603 1.86156 A32 1.78283 -0.00018 -0.00279 -0.00121 -0.00419 1.77864 A33 1.93499 0.00009 -0.00086 0.00017 -0.00069 1.93431 A34 1.88557 0.00008 0.00362 0.00011 0.00382 1.88939 A35 1.95210 -0.00008 -0.00203 -0.00052 -0.00258 1.94952 A36 1.98889 0.00012 0.00296 0.00057 0.00364 1.99252 A37 1.91475 -0.00002 -0.00083 0.00077 -0.00007 1.91468 A38 1.79603 0.00009 0.00057 0.00104 0.00142 1.79745 A39 1.98829 -0.00006 -0.00104 0.00031 -0.00073 1.98756 A40 1.94783 -0.00009 -0.00323 -0.00020 -0.00336 1.94446 A41 1.89265 0.00009 0.00522 0.00012 0.00544 1.89809 A42 1.92418 -0.00006 -0.00114 -0.00118 -0.00230 1.92188 A43 1.91098 0.00004 -0.00007 -0.00010 -0.00020 1.91078 A44 1.89785 -0.00012 -0.00340 0.00319 -0.00098 1.89687 D1 1.45841 0.00011 0.00443 0.02688 0.03132 1.48973 D2 -1.64779 0.00016 0.02671 0.02013 0.04681 -1.60098 D3 -0.65009 0.00000 0.00464 0.02185 0.02636 -0.62374 D4 2.52689 0.00006 0.02691 0.01509 0.04185 2.56874 D5 -2.68830 -0.00007 0.00141 0.02387 0.02543 -2.66287 D6 0.48868 -0.00001 0.02368 0.01711 0.04093 0.52961 D7 3.11450 0.00006 -0.02215 0.02127 -0.00088 3.11362 D8 -1.07262 0.00005 -0.02255 0.02127 -0.00128 -1.07389 D9 1.01801 0.00003 -0.02004 0.01929 -0.00075 1.01726 D10 -1.03133 0.00006 -0.02087 0.02737 0.00663 -1.02470 D11 1.06473 0.00005 -0.02127 0.02737 0.00624 1.07097 D12 -3.12783 0.00003 -0.01876 0.02539 0.00676 -3.12106 D13 0.98924 0.00000 -0.01883 0.02179 0.00282 0.99205 D14 3.08530 -0.00001 -0.01923 0.02179 0.00242 3.08772 D15 -1.10726 -0.00004 -0.01672 0.01981 0.00295 -1.10431 D16 -1.68710 0.00010 0.03445 0.01355 0.04800 -1.63910 D17 2.44628 0.00024 0.03759 0.00947 0.04703 2.49330 D18 0.38114 0.00037 0.03649 0.01453 0.05097 0.43211 D19 2.10755 -0.00026 -0.02961 -0.01515 -0.04480 2.06275 D20 -2.02021 -0.00047 -0.03519 -0.01592 -0.05115 -2.07136 D21 0.01904 -0.00036 -0.03370 -0.01789 -0.05161 -0.03257 D22 -3.11280 0.00008 0.02685 -0.00769 0.01930 -3.09350 D23 0.04228 0.00016 0.02543 -0.00540 0.02016 0.06243 D24 -0.00586 0.00004 0.00493 -0.00093 0.00397 -0.00189 D25 -3.13397 0.00011 0.00351 0.00135 0.00482 -3.12915 D26 3.11094 -0.00014 -0.02660 0.00666 -0.01979 3.09115 D27 -0.04100 -0.00019 -0.03849 0.00932 -0.02908 -0.07009 D28 0.00428 -0.00007 -0.00469 0.00005 -0.00465 -0.00036 D29 3.13552 -0.00012 -0.01657 0.00272 -0.01393 3.12159 D30 0.00314 0.00003 -0.00077 0.00150 0.00077 0.00391 D31 -3.13492 0.00003 -0.00189 0.00142 -0.00046 -3.13538 D32 3.13126 -0.00004 0.00059 -0.00076 -0.00012 3.13114 D33 -0.00680 -0.00005 -0.00053 -0.00085 -0.00135 -0.00815 D34 0.00126 -0.00007 -0.00377 -0.00121 -0.00498 -0.00372 D35 -3.13710 -0.00006 -0.00225 -0.00193 -0.00419 -3.14129 D36 3.13932 -0.00007 -0.00266 -0.00112 -0.00375 3.13557 D37 0.00096 -0.00006 -0.00114 -0.00184 -0.00297 -0.00200 D38 -0.00280 0.00004 0.00399 0.00035 0.00432 0.00151 D39 -3.13890 0.00005 0.00553 -0.00083 0.00469 -3.13420 D40 3.13556 0.00003 0.00247 0.00107 0.00353 3.13909 D41 -0.00054 0.00004 0.00401 -0.00011 0.00391 0.00337 D42 -0.00002 0.00003 0.00032 0.00023 0.00058 0.00056 D43 -3.13127 0.00008 0.01220 -0.00240 0.00981 -3.12146 D44 3.13608 0.00002 -0.00121 0.00140 0.00020 3.13628 D45 0.00483 0.00007 0.01067 -0.00123 0.00943 0.01426 D46 -0.60114 -0.00024 -0.02482 -0.00609 -0.03078 -0.63192 D47 1.48109 -0.00039 -0.02915 -0.00729 -0.03642 1.44467 D48 -2.70348 -0.00031 -0.02839 -0.00618 -0.03450 -2.73798 D49 0.59407 -0.00007 0.00502 -0.00592 -0.00099 0.59308 D50 2.63908 0.00007 0.01111 -0.00499 0.00605 2.64513 D51 -1.46896 -0.00000 0.00756 -0.00503 0.00249 -1.46647 D52 -1.47608 -0.00003 0.00858 -0.00519 0.00338 -1.47270 D53 0.56894 0.00011 0.01468 -0.00425 0.01042 0.57936 D54 2.74408 0.00004 0.01112 -0.00430 0.00686 2.75094 D55 2.62289 -0.00003 0.00900 -0.00626 0.00269 2.62558 D56 -1.61528 0.00011 0.01509 -0.00533 0.00973 -1.60555 D57 0.55987 0.00004 0.01154 -0.00537 0.00617 0.56604 D58 -0.37862 0.00021 0.01818 0.01395 0.03208 -0.34654 D59 -2.49030 0.00019 0.01665 0.01299 0.02961 -2.46069 D60 1.70093 0.00012 0.01420 0.01374 0.02787 1.72880 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.109273 0.001800 NO RMS Displacement 0.032035 0.001200 NO Predicted change in Energy=-9.121644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051412 -0.102450 -0.049049 2 6 0 -0.059369 -0.012968 1.477167 3 6 0 0.941426 0.686400 2.148739 4 6 0 0.975237 0.726116 3.538831 5 6 0 -0.001834 0.053746 4.258047 6 6 0 -1.008371 -0.649628 3.612817 7 6 0 -1.030871 -0.678239 2.222304 8 1 0 -1.825166 -1.210187 1.715024 9 1 0 -1.769643 -1.165035 4.182891 10 35 0 0.036023 0.103032 6.176514 11 1 0 1.752444 1.276186 4.052242 12 1 0 1.694591 1.216506 1.579875 13 6 0 0.819397 -1.247989 -0.544642 14 1 0 0.774488 -1.293655 -1.633444 15 1 0 1.854340 -1.095970 -0.234859 16 1 0 0.465672 -2.192230 -0.129338 17 8 0 0.427019 1.104607 -0.635436 18 6 0 -0.719898 1.901650 -0.923864 19 6 0 -1.735883 0.850036 -1.341469 20 8 0 -1.397458 -0.267975 -0.518640 21 1 0 -2.770246 1.131802 -1.141941 22 1 0 -1.626651 0.586258 -2.398924 23 1 0 -1.047229 2.450213 -0.033241 24 1 0 -0.456836 2.605200 -1.712331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528858 0.000000 3 C 2.537377 1.393454 0.000000 4 C 3.822750 2.422213 1.391071 0.000000 5 C 4.310212 2.782275 2.395657 1.387091 0.000000 6 C 3.824191 2.422177 2.780324 2.415129 1.387146 7 C 2.539668 1.393423 2.399501 2.780274 2.395615 8 H 2.735916 2.146613 3.382186 3.862357 3.374765 9 H 4.689427 3.401946 3.862057 3.394942 2.148540 10 Br 6.229566 4.701746 4.169298 2.868401 1.919473 11 H 4.687763 3.402293 2.151493 1.081766 2.148070 12 H 2.727923 2.144419 1.082532 2.143703 3.376755 13 C 1.521901 2.526899 3.318291 4.538296 5.043288 14 H 2.147415 3.465744 4.272399 5.556276 6.093261 15 H 2.157197 2.786792 3.113165 4.281771 4.995341 16 H 2.154300 2.757845 3.701687 4.715068 4.950972 17 O 1.424686 2.438983 2.862017 4.227092 5.023386 18 C 2.286611 3.141180 3.698340 4.916403 5.548204 19 C 2.327019 3.391192 4.401853 5.584161 5.915706 20 O 1.435184 2.416352 3.673707 4.804267 4.986784 21 H 3.179599 3.939427 4.980308 6.008565 6.163293 22 H 2.911633 4.223687 5.223628 6.484314 6.873054 23 H 2.740071 3.053598 3.439014 4.452256 5.025043 24 H 3.203473 4.145562 4.532636 5.758168 6.508637 6 7 8 9 10 6 C 0.000000 7 C 1.390989 0.000000 8 H 2.140794 1.082224 0.000000 9 H 1.081741 2.150967 2.468905 0.000000 10 Br 2.868763 4.169463 5.009338 2.973710 0.000000 11 H 3.394695 3.862032 4.944081 4.287391 2.972359 12 H 3.862811 3.380963 4.277359 4.944527 5.011962 13 C 4.580746 3.376995 3.478683 5.390694 6.900208 14 H 5.578226 4.301726 4.239977 6.349717 7.968156 15 H 4.816528 3.812688 4.165796 5.714415 6.771232 16 H 4.307685 3.172070 3.100649 4.964583 6.724329 17 O 4.815115 3.670239 3.994405 5.761326 6.896281 18 C 5.212841 4.080552 4.227160 6.048593 7.363546 19 C 5.227161 3.941211 3.687091 5.880494 7.760008 20 O 4.167251 2.795617 2.461697 4.800796 6.856938 21 H 5.374516 4.197597 3.813180 5.884769 7.905270 22 H 6.168526 4.828007 4.493461 6.812325 8.748493 23 H 4.785840 3.856807 4.130393 5.600685 6.726348 24 H 6.265405 5.156727 5.308132 7.119816 8.290816 11 12 13 14 15 11 H 0.000000 12 H 2.473764 0.000000 13 C 5.326667 3.369462 0.000000 14 H 6.315656 4.180062 1.090684 0.000000 15 H 4.900688 2.943862 1.090954 1.777976 0.000000 16 H 5.583127 4.006387 1.090500 1.779084 1.772377 17 O 4.874476 2.554773 2.386820 2.620766 2.653346 18 C 5.591540 3.545122 3.526112 3.598148 4.010879 19 C 6.437557 4.520697 3.400897 3.314004 4.230984 20 O 5.761882 4.020972 2.423954 2.648048 3.367536 21 H 6.888767 5.229745 4.348070 4.323143 5.212731 22 H 7.315178 5.220987 3.575748 3.144121 4.430617 23 H 5.089959 3.412001 4.174030 4.460476 4.586411 24 H 6.314863 4.170818 4.223664 4.089432 4.606855 16 17 18 19 20 16 H 0.000000 17 O 3.335680 0.000000 18 C 4.335517 1.426144 0.000000 19 C 3.946073 2.289417 1.520694 0.000000 20 O 2.706579 2.286119 2.308803 1.428821 0.000000 21 H 4.748234 3.237251 2.200944 1.090464 2.057287 22 H 4.153172 2.756109 2.174457 1.095319 2.077910 23 H 4.883686 2.084875 1.096028 2.178593 2.783311 24 H 5.135389 2.047604 1.088974 2.203202 3.250355 21 22 23 24 21 H 0.000000 22 H 1.784779 0.000000 23 H 2.436434 3.067004 0.000000 24 H 2.801449 2.432284 1.786597 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.450968 0.071324 -0.521527 2 6 0 -0.937786 0.040805 -0.305301 3 6 0 -0.222573 1.226616 -0.150262 4 6 0 1.161331 1.212800 -0.009925 5 6 0 1.830543 -0.002008 -0.030396 6 6 0 1.141271 -1.195990 -0.183640 7 6 0 -0.242692 -1.166776 -0.320187 8 1 0 -0.785968 -2.097300 -0.421105 9 1 0 1.671886 -2.138619 -0.191463 10 35 0 3.740024 -0.031457 0.162982 11 1 0 1.708304 2.137598 0.115721 12 1 0 -0.753450 2.169716 -0.125619 13 6 0 -2.809732 0.258184 -1.988686 14 1 0 -3.894463 0.245754 -2.101808 15 1 0 -2.422463 1.210803 -2.352995 16 1 0 -2.375952 -0.545817 -2.584175 17 8 0 -3.058488 1.124181 0.221536 18 6 0 -3.484516 0.558076 1.459241 19 6 0 -3.929532 -0.831838 1.031910 20 8 0 -3.022723 -1.148218 -0.025979 21 1 0 -3.833095 -1.586002 1.813606 22 1 0 -4.958471 -0.824416 0.656475 23 1 0 -2.655118 0.515981 2.174505 24 1 0 -4.284408 1.178453 1.860700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8542463 0.2306118 0.2280374 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1056.4780396818 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.78D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.36D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997870 0.065232 -0.000049 -0.000208 Ang= 7.48 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42369671 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496216 0.000607439 0.000281648 2 6 -0.000484183 -0.000718121 -0.000169204 3 6 -0.000163842 -0.000153517 -0.000402420 4 6 0.000191214 0.000229048 0.000079822 5 6 -0.000004564 0.000013239 -0.000182046 6 6 0.000076503 0.000130983 0.000056516 7 6 -0.000585407 0.000190401 0.000688612 8 1 0.000360269 -0.000141631 -0.000342383 9 1 0.000032081 0.000019716 0.000070668 10 35 0.000015772 -0.000010408 0.000044575 11 1 -0.000035278 0.000035512 -0.000011855 12 1 0.000308729 0.000096817 0.000038942 13 6 -0.000092995 -0.000085745 -0.000089756 14 1 -0.000049134 0.000122512 0.000059506 15 1 -0.000043076 -0.000031184 0.000156286 16 1 0.000008736 0.000083251 0.000046564 17 8 0.000587895 -0.000130704 0.000057279 18 6 -0.000486431 0.000296042 0.000237880 19 6 -0.000080698 0.000501071 -0.000095178 20 8 -0.000016722 -0.000845065 -0.000818585 21 1 -0.000064508 0.000033727 0.000184473 22 1 -0.000185981 -0.000129669 0.000130211 23 1 0.000001791 -0.000027671 -0.000031712 24 1 0.000213613 -0.000086041 0.000010158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845065 RMS 0.000281869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001262248 RMS 0.000212383 Search for a local minimum. Step number 8 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.12D-04 DEPred=-9.12D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 2.4000D+00 5.3672D-01 Trust test= 1.22D+00 RLast= 1.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00193 0.00243 0.00420 0.01039 0.01929 Eigenvalues --- 0.02815 0.02829 0.02845 0.02859 0.02861 Eigenvalues --- 0.02868 0.02872 0.03344 0.04876 0.05154 Eigenvalues --- 0.05570 0.05668 0.05675 0.06042 0.06216 Eigenvalues --- 0.08435 0.09815 0.10576 0.11038 0.11257 Eigenvalues --- 0.12118 0.15545 0.15936 0.15997 0.16005 Eigenvalues --- 0.16006 0.16085 0.16161 0.16790 0.19000 Eigenvalues --- 0.19993 0.22039 0.22156 0.23235 0.24072 Eigenvalues --- 0.25000 0.28410 0.28619 0.29913 0.31682 Eigenvalues --- 0.31758 0.31791 0.31960 0.32159 0.32188 Eigenvalues --- 0.32335 0.32686 0.33195 0.33309 0.33689 Eigenvalues --- 0.36278 0.37528 0.38102 0.41567 0.43887 Eigenvalues --- 0.50558 0.50870 0.55609 0.56555 0.56921 Eigenvalues --- 0.58455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-8.08765092D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42714 -0.16882 -0.25831 Iteration 1 RMS(Cart)= 0.02032438 RMS(Int)= 0.00021962 Iteration 2 RMS(Cart)= 0.00027376 RMS(Int)= 0.00011763 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88912 -0.00015 0.00030 -0.00023 0.00007 2.88920 R2 2.87598 -0.00022 -0.00035 -0.00059 -0.00095 2.87503 R3 2.69227 0.00000 -0.00544 0.00076 -0.00482 2.68745 R4 2.71211 0.00041 0.00322 0.00017 0.00326 2.71536 R5 2.63325 0.00005 -0.00163 0.00053 -0.00109 2.63216 R6 2.63319 0.00018 0.00077 0.00007 0.00085 2.63404 R7 2.62874 -0.00007 0.00081 -0.00021 0.00060 2.62934 R8 2.04569 0.00024 0.00000 0.00035 0.00036 2.04604 R9 2.62122 -0.00002 -0.00057 0.00007 -0.00052 2.62071 R10 2.04424 -0.00001 0.00009 -0.00006 0.00003 2.04427 R11 2.62133 0.00008 0.00114 -0.00013 0.00100 2.62233 R12 3.62728 0.00004 -0.00089 0.00031 -0.00059 3.62669 R13 2.62859 0.00014 -0.00084 0.00030 -0.00054 2.62805 R14 2.04420 0.00001 0.00002 -0.00001 0.00001 2.04420 R15 2.04511 -0.00003 0.00002 0.00005 0.00006 2.04517 R16 2.06109 -0.00006 0.00015 -0.00024 -0.00009 2.06100 R17 2.06161 -0.00000 0.00006 -0.00000 0.00006 2.06166 R18 2.06075 -0.00006 -0.00017 -0.00014 -0.00031 2.06044 R19 2.69502 0.00036 -0.00047 0.00078 0.00033 2.69535 R20 2.87370 0.00015 0.00056 0.00056 0.00130 2.87500 R21 2.07119 -0.00004 0.00027 -0.00019 0.00008 2.07127 R22 2.05786 -0.00001 -0.00049 0.00002 -0.00047 2.05739 R23 2.70008 0.00021 -0.00071 0.00086 0.00021 2.70029 R24 2.06068 0.00010 -0.00001 0.00024 0.00023 2.06091 R25 2.06985 -0.00011 0.00020 -0.00035 -0.00015 2.06970 A1 1.95208 0.00018 -0.00266 0.00153 -0.00124 1.95084 A2 1.94232 -0.00043 0.00354 -0.00291 0.00074 1.94307 A3 1.90551 0.00015 0.00030 0.00042 0.00080 1.90631 A4 1.88761 0.00016 0.00111 0.00062 0.00184 1.88945 A5 1.92121 -0.00021 -0.00129 -0.00007 -0.00124 1.91997 A6 1.85251 0.00014 -0.00092 0.00034 -0.00091 1.85160 A7 2.10221 -0.00126 0.00429 -0.00379 0.00043 2.10264 A8 2.10542 0.00120 -0.00488 0.00401 -0.00093 2.10449 A9 2.07446 0.00007 0.00024 0.00016 0.00037 2.07484 A10 2.10993 0.00011 -0.00043 0.00038 -0.00004 2.10989 A11 2.08542 0.00015 -0.00144 0.00115 -0.00029 2.08512 A12 2.08775 -0.00025 0.00187 -0.00154 0.00032 2.08807 A13 2.07966 -0.00014 0.00079 -0.00072 0.00006 2.07972 A14 2.10163 0.00006 -0.00085 0.00046 -0.00039 2.10124 A15 2.10190 0.00007 0.00006 0.00027 0.00033 2.10223 A16 2.11266 0.00014 -0.00076 0.00061 -0.00016 2.11250 A17 2.08506 -0.00008 0.00057 -0.00033 0.00024 2.08530 A18 2.08545 -0.00006 0.00019 -0.00028 -0.00008 2.08537 A19 2.07963 0.00002 0.00000 0.00011 0.00012 2.07975 A20 2.10263 -0.00009 0.00037 -0.00053 -0.00016 2.10247 A21 2.10091 0.00007 -0.00037 0.00042 0.00004 2.10096 A22 2.11002 -0.00020 0.00017 -0.00054 -0.00036 2.10966 A23 2.08947 -0.00031 0.00218 -0.00209 0.00007 2.08954 A24 2.08353 0.00051 -0.00242 0.00270 0.00025 2.08378 A25 1.91032 -0.00013 -0.00013 -0.00047 -0.00060 1.90972 A26 1.92352 -0.00005 -0.00043 0.00005 -0.00038 1.92314 A27 1.91998 -0.00006 0.00083 -0.00080 0.00003 1.92001 A28 1.90536 0.00013 0.00007 0.00086 0.00094 1.90630 A29 1.90771 0.00012 -0.00078 0.00085 0.00006 1.90777 A30 1.89677 0.00000 0.00043 -0.00047 -0.00004 1.89673 A31 1.86156 -0.00018 -0.00400 -0.00087 -0.00561 1.85594 A32 1.77864 0.00013 -0.00242 0.00153 -0.00105 1.77759 A33 1.93431 -0.00004 -0.00049 -0.00035 -0.00083 1.93348 A34 1.88939 -0.00016 0.00245 -0.00189 0.00065 1.89004 A35 1.94952 -0.00000 -0.00156 0.00040 -0.00120 1.94831 A36 1.99252 0.00004 0.00222 -0.00003 0.00230 1.99483 A37 1.91468 0.00003 -0.00022 0.00028 0.00005 1.91473 A38 1.79745 -0.00002 0.00074 0.00103 0.00155 1.79900 A39 1.98756 -0.00002 -0.00055 0.00020 -0.00035 1.98721 A40 1.94446 0.00017 -0.00217 0.00099 -0.00110 1.94337 A41 1.89809 -0.00001 0.00351 -0.00104 0.00257 1.90066 A42 1.92188 -0.00011 -0.00124 -0.00125 -0.00247 1.91941 A43 1.91078 -0.00002 -0.00010 -0.00002 -0.00015 1.91063 A44 1.89687 -0.00009 -0.00119 0.00067 -0.00129 1.89558 D1 1.48973 0.00011 0.01438 -0.00326 0.01111 1.50084 D2 -1.60098 -0.00004 0.02604 -0.01205 0.01398 -1.58700 D3 -0.62374 0.00008 0.01231 -0.00308 0.00910 -0.61464 D4 2.56874 -0.00007 0.02397 -0.01186 0.01196 2.58070 D5 -2.66287 0.00007 0.01118 -0.00205 0.00928 -2.65358 D6 0.52961 -0.00008 0.02284 -0.01083 0.01215 0.54176 D7 3.11362 0.00018 -0.00539 0.00962 0.00423 3.11785 D8 -1.07389 0.00023 -0.00565 0.01043 0.00478 -1.06912 D9 1.01726 0.00016 -0.00486 0.00937 0.00451 1.02177 D10 -1.02470 -0.00013 -0.00189 0.00739 0.00563 -1.01908 D11 1.07097 -0.00009 -0.00215 0.00819 0.00617 1.07714 D12 -3.12106 -0.00015 -0.00136 0.00713 0.00591 -3.11516 D13 0.99205 0.00002 -0.00306 0.00810 0.00491 0.99696 D14 3.08772 0.00006 -0.00332 0.00891 0.00545 3.09318 D15 -1.10431 -0.00001 -0.00253 0.00785 0.00519 -1.09912 D16 -1.63910 0.00009 0.02830 0.00571 0.03400 -1.60510 D17 2.49330 0.00004 0.02860 0.00525 0.03382 2.52712 D18 0.43211 0.00013 0.03003 0.00484 0.03482 0.46693 D19 2.06275 -0.00055 -0.02584 -0.01258 -0.03846 2.02429 D20 -2.07136 -0.00036 -0.02981 -0.01043 -0.04028 -2.11164 D21 -0.03257 -0.00020 -0.02968 -0.00955 -0.03925 -0.07182 D22 -3.09350 -0.00024 0.01432 -0.00999 0.00441 -3.08909 D23 0.06243 -0.00018 0.01437 -0.00934 0.00509 0.06752 D24 -0.00189 -0.00005 0.00281 -0.00124 0.00155 -0.00034 D25 -3.12915 -0.00000 0.00285 -0.00060 0.00223 -3.12691 D26 3.09115 0.00014 -0.01448 0.00922 -0.00518 3.08597 D27 -0.07009 0.00025 -0.02114 0.01340 -0.00769 -0.07778 D28 -0.00036 0.00003 -0.00305 0.00069 -0.00236 -0.00273 D29 3.12159 0.00014 -0.00970 0.00487 -0.00487 3.11672 D30 0.00391 0.00004 0.00015 0.00066 0.00083 0.00474 D31 -3.13538 0.00005 -0.00062 0.00097 0.00035 -3.13503 D32 3.13114 -0.00001 0.00008 0.00003 0.00014 3.13129 D33 -0.00815 -0.00000 -0.00069 0.00034 -0.00034 -0.00848 D34 -0.00372 0.00000 -0.00298 0.00050 -0.00248 -0.00620 D35 -3.14129 -0.00003 -0.00230 -0.00035 -0.00266 3.13923 D36 3.13557 -0.00001 -0.00220 0.00019 -0.00200 3.13357 D37 -0.00200 -0.00004 -0.00153 -0.00066 -0.00218 -0.00419 D38 0.00151 -0.00002 0.00275 -0.00104 0.00169 0.00320 D39 -3.13420 -0.00004 0.00326 -0.00153 0.00172 -3.13248 D40 3.13909 0.00001 0.00207 -0.00019 0.00187 3.14096 D41 0.00337 -0.00001 0.00258 -0.00068 0.00191 0.00528 D42 0.00056 0.00001 0.00032 0.00044 0.00077 0.00132 D43 -3.12146 -0.00009 0.00695 -0.00368 0.00328 -3.11819 D44 3.13628 0.00003 -0.00019 0.00092 0.00074 3.13702 D45 0.01426 -0.00008 0.00644 -0.00320 0.00324 0.01750 D46 -0.63192 -0.00008 -0.01877 0.00112 -0.01750 -0.64943 D47 1.44467 -0.00002 -0.02216 0.00227 -0.01985 1.42482 D48 -2.73798 -0.00012 -0.02117 0.00121 -0.01988 -2.75786 D49 0.59308 -0.00000 0.00071 -0.00654 -0.00590 0.58717 D50 2.64513 -0.00003 0.00510 -0.00705 -0.00203 2.64310 D51 -1.46647 0.00006 0.00277 -0.00612 -0.00338 -1.46985 D52 -1.47270 -0.00003 0.00339 -0.00718 -0.00380 -1.47649 D53 0.57936 -0.00006 0.00777 -0.00769 0.00008 0.57944 D54 2.75094 0.00003 0.00545 -0.00676 -0.00127 2.74967 D55 2.62558 -0.00010 0.00319 -0.00787 -0.00472 2.62087 D56 -1.60555 -0.00013 0.00757 -0.00838 -0.00084 -1.60639 D57 0.56604 -0.00004 0.00525 -0.00745 -0.00219 0.56385 D58 -0.34654 0.00014 0.01782 0.00997 0.02772 -0.31882 D59 -2.46069 0.00017 0.01642 0.00968 0.02606 -2.43463 D60 1.72880 0.00027 0.01512 0.01111 0.02615 1.75495 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.077822 0.001800 NO RMS Displacement 0.020381 0.001200 NO Predicted change in Energy=-3.943327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045356 -0.112401 -0.059568 2 6 0 -0.059767 -0.012820 1.466014 3 6 0 0.932458 0.698203 2.136869 4 6 0 0.963203 0.742777 3.527202 5 6 0 -0.007827 0.062567 4.246699 6 6 0 -1.007651 -0.651360 3.601479 7 6 0 -1.027762 -0.683948 2.211302 8 1 0 -1.818352 -1.221425 1.703989 9 1 0 -1.765373 -1.171651 4.171852 10 35 0 0.028137 0.114617 6.164819 11 1 0 1.733991 1.302474 4.039918 12 1 0 1.681105 1.234301 1.567299 13 6 0 0.823776 -1.264245 -0.541779 14 1 0 0.787374 -1.314811 -1.630634 15 1 0 1.856620 -1.115477 -0.223426 16 1 0 0.461952 -2.204538 -0.124926 17 8 0 0.436378 1.087487 -0.651741 18 6 0 -0.709599 1.897863 -0.905535 19 6 0 -1.739589 0.859729 -1.325062 20 8 0 -1.390858 -0.279077 -0.535538 21 1 0 -2.768464 1.143424 -1.100759 22 1 0 -1.651326 0.618123 -2.389665 23 1 0 -1.018418 2.429717 0.001727 24 1 0 -0.454885 2.615897 -1.683266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528897 0.000000 3 C 2.537230 1.392878 0.000000 4 C 3.822753 2.421959 1.391387 0.000000 5 C 4.309983 2.782191 2.395736 1.386817 0.000000 6 C 3.823579 2.422071 2.780364 2.415243 1.387676 7 C 2.539417 1.393873 2.399655 2.780481 2.395911 8 H 2.735614 2.147087 3.382206 3.862544 3.375205 9 H 4.688857 3.401991 3.862098 3.394958 2.148921 10 Br 6.228959 4.701354 4.169263 2.868093 1.919163 11 H 4.687615 3.401844 2.151557 1.081782 2.148036 12 H 2.727815 2.143876 1.082720 2.144341 3.377075 13 C 1.521401 2.525459 3.322373 4.539183 5.038007 14 H 2.146503 3.464399 4.274032 5.555885 6.088724 15 H 2.156507 2.782553 3.116809 4.280013 4.984573 16 H 2.153757 2.758063 3.709851 4.719741 4.946874 17 O 1.422136 2.437565 2.859018 4.226102 5.024191 18 C 2.279921 3.114039 3.659475 4.876643 5.514192 19 C 2.327432 3.372426 4.376173 5.555469 5.888887 20 O 1.436908 2.418452 3.673504 4.805377 4.989919 21 H 3.174349 3.906695 4.937336 5.958513 6.114301 22 H 2.922697 4.218698 5.212664 6.469978 6.859377 23 H 2.722678 3.004852 3.370889 4.381959 4.964321 24 H 3.201206 4.121193 4.493963 5.715639 6.471773 6 7 8 9 10 6 C 0.000000 7 C 1.390704 0.000000 8 H 2.140719 1.082258 0.000000 9 H 1.081744 2.150739 2.468933 0.000000 10 Br 2.868848 4.169283 5.009345 2.973732 0.000000 11 H 3.395040 3.862251 4.944267 4.287686 2.972565 12 H 3.863032 3.381180 4.277321 4.944746 5.012303 13 C 4.571251 3.368144 3.467874 5.378715 6.892950 14 H 5.571112 4.295717 4.232995 6.340809 7.961708 15 H 4.800974 3.799181 4.151093 5.695652 6.757674 16 H 4.296300 3.160602 3.084028 4.948751 6.717706 17 O 4.816502 3.671336 3.995542 5.763546 6.897726 18 C 5.186574 4.059760 4.215319 6.026312 7.328993 19 C 5.204800 3.923712 3.675944 5.860311 7.731648 20 O 4.171374 2.800160 2.467034 4.805879 6.860272 21 H 5.332238 4.164023 3.789702 5.845186 7.852901 22 H 6.157899 4.822149 4.491085 6.802191 8.732314 23 H 4.738288 3.818013 4.107120 5.560372 6.666234 24 H 6.237712 5.136616 5.296941 7.095443 8.251191 11 12 13 14 15 11 H 0.000000 12 H 2.474124 0.000000 13 C 5.329961 3.380230 0.000000 14 H 6.316758 4.186108 1.090636 0.000000 15 H 4.902818 2.959554 1.090985 1.778554 0.000000 16 H 5.591345 4.021887 1.090336 1.778952 1.772245 17 O 4.872544 2.548537 2.385962 2.617722 2.655860 18 C 5.548255 3.502955 3.533055 3.617729 4.016338 19 C 6.406621 4.495243 3.419889 3.347767 4.248266 20 O 5.762012 4.018606 2.423881 2.648901 3.367951 21 H 6.835493 5.188975 4.360449 4.355189 5.221470 22 H 7.298510 5.209831 3.617198 3.203064 4.472544 23 H 5.015319 3.341776 4.163464 4.466204 4.570005 24 H 6.266666 4.127644 4.241870 4.122674 4.625726 16 17 18 19 20 16 H 0.000000 17 O 3.334009 0.000000 18 C 4.337231 1.426318 0.000000 19 C 3.959399 2.289120 1.521382 0.000000 20 O 2.703499 2.284686 2.310860 1.428930 0.000000 21 H 4.753598 3.236628 2.201412 1.090586 2.059316 22 H 4.190752 2.756663 2.174218 1.095237 2.076198 23 H 4.866606 2.084475 1.096067 2.178375 2.786562 24 H 5.148359 2.048031 1.088723 2.205198 3.251799 21 22 23 24 21 H 0.000000 22 H 1.784718 0.000000 23 H 2.435710 3.066138 0.000000 24 H 2.803593 2.433428 1.786458 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.455284 0.048676 -0.529619 2 6 0 -0.942988 0.027720 -0.305907 3 6 0 -0.229493 1.218369 -0.190196 4 6 0 1.154659 1.210769 -0.048690 5 6 0 1.825241 -0.002987 -0.029232 6 6 0 1.136784 -1.202642 -0.141030 7 6 0 -0.246942 -1.179606 -0.278255 8 1 0 -0.789818 -2.113562 -0.343790 9 1 0 1.668418 -2.144409 -0.116293 10 35 0 3.734779 -0.024027 0.161585 11 1 0 1.700168 2.140063 0.046616 12 1 0 -0.761869 2.161139 -0.196731 13 6 0 -2.805921 0.166955 -2.005331 14 1 0 -3.890161 0.154046 -2.122574 15 1 0 -2.411675 1.099198 -2.412443 16 1 0 -2.373445 -0.666520 -2.559512 17 8 0 -3.065469 1.131505 0.161485 18 6 0 -3.452987 0.625652 1.437543 19 6 0 -3.902975 -0.785635 1.090583 20 8 0 -3.031201 -1.148419 0.018092 21 1 0 -3.778511 -1.500923 1.904371 22 1 0 -4.943225 -0.799555 0.748196 23 1 0 -2.602063 0.620037 2.128383 24 1 0 -4.242285 1.263110 1.832477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8455480 0.2313507 0.2288989 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1057.1551241108 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.78D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.24D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999770 0.021426 -0.000606 -0.000050 Ang= 2.46 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42374720 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054402 -0.000073555 0.000391619 2 6 -0.000777505 -0.001107778 -0.000065064 3 6 0.000033523 0.000067378 -0.000140975 4 6 0.000303780 0.000292222 -0.000067746 5 6 -0.000242513 -0.000159473 -0.000344777 6 6 0.000211588 0.000241548 0.000245732 7 6 -0.000471971 0.000496457 0.000641504 8 1 0.000477190 -0.000277186 -0.000367123 9 1 0.000034586 0.000026721 0.000087659 10 35 -0.000006902 0.000022389 0.000125445 11 1 -0.000038295 0.000000526 0.000020585 12 1 0.000303263 -0.000043541 0.000122498 13 6 -0.000138878 -0.000006915 -0.000306677 14 1 -0.000022354 0.000095339 0.000054111 15 1 -0.000078012 -0.000036560 0.000132957 16 1 -0.000017246 0.000034109 0.000080246 17 8 0.000547463 0.000420164 0.000070802 18 6 -0.000616511 0.000336488 0.000276177 19 6 -0.000062848 0.000672327 -0.000466179 20 8 0.000598988 -0.000837832 -0.000656654 21 1 -0.000043731 0.000067237 0.000259244 22 1 -0.000283165 -0.000135673 0.000151847 23 1 0.000064561 0.000048744 -0.000096873 24 1 0.000170586 -0.000143137 -0.000148360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107778 RMS 0.000326739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001225896 RMS 0.000224179 Search for a local minimum. Step number 9 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -5.05D-05 DEPred=-3.94D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.4000D+00 3.3993D-01 Trust test= 1.28D+00 RLast= 1.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00201 0.00231 0.00277 0.01182 0.01911 Eigenvalues --- 0.02816 0.02826 0.02845 0.02861 0.02862 Eigenvalues --- 0.02868 0.02884 0.03492 0.04858 0.05150 Eigenvalues --- 0.05571 0.05673 0.05683 0.06065 0.06193 Eigenvalues --- 0.08457 0.09857 0.10932 0.11042 0.11298 Eigenvalues --- 0.12099 0.15540 0.15941 0.15999 0.16005 Eigenvalues --- 0.16015 0.16103 0.16150 0.16569 0.19029 Eigenvalues --- 0.19988 0.22024 0.22109 0.23280 0.24082 Eigenvalues --- 0.25000 0.28189 0.28586 0.29078 0.30542 Eigenvalues --- 0.31759 0.31793 0.31959 0.32109 0.32169 Eigenvalues --- 0.32361 0.32578 0.33195 0.33315 0.33671 Eigenvalues --- 0.34583 0.37647 0.38987 0.41973 0.44742 Eigenvalues --- 0.50449 0.51270 0.56049 0.56562 0.57044 Eigenvalues --- 0.58535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-9.48327789D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.32013 -2.00000 0.79968 -0.11981 Iteration 1 RMS(Cart)= 0.02812592 RMS(Int)= 0.00043616 Iteration 2 RMS(Cart)= 0.00064145 RMS(Int)= 0.00004075 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00004075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88920 0.00023 -0.00124 0.00264 0.00140 2.89059 R2 2.87503 -0.00020 -0.00102 -0.00086 -0.00188 2.87315 R3 2.68745 0.00059 -0.00188 -0.00162 -0.00350 2.68395 R4 2.71536 -0.00003 0.00139 0.00090 0.00225 2.71761 R5 2.63216 0.00039 -0.00015 -0.00012 -0.00026 2.63189 R6 2.63404 -0.00002 0.00020 0.00038 0.00058 2.63462 R7 2.62934 -0.00015 0.00002 0.00027 0.00029 2.62963 R8 2.04604 0.00012 0.00044 0.00010 0.00054 2.04659 R9 2.62071 0.00006 -0.00010 -0.00013 -0.00023 2.62047 R10 2.04427 -0.00002 -0.00009 0.00000 -0.00009 2.04419 R11 2.62233 -0.00018 0.00032 0.00022 0.00054 2.62286 R12 3.62669 0.00013 -0.00033 0.00036 0.00004 3.62673 R13 2.62805 0.00023 -0.00022 0.00011 -0.00011 2.62794 R14 2.04420 0.00001 -0.00007 0.00006 -0.00001 2.04419 R15 2.04517 -0.00004 0.00005 -0.00029 -0.00024 2.04493 R16 2.06100 -0.00006 -0.00029 0.00009 -0.00021 2.06080 R17 2.06166 -0.00004 0.00020 -0.00039 -0.00019 2.06147 R18 2.06044 0.00001 -0.00028 0.00009 -0.00019 2.06024 R19 2.69535 0.00045 0.00044 0.00113 0.00162 2.69697 R20 2.87500 0.00012 0.00130 0.00063 0.00196 2.87695 R21 2.07127 -0.00007 -0.00014 -0.00020 -0.00033 2.07093 R22 2.05739 0.00005 -0.00035 -0.00001 -0.00036 2.05703 R23 2.70029 0.00055 0.00038 0.00174 0.00208 2.70237 R24 2.06091 0.00011 0.00007 0.00039 0.00045 2.06136 R25 2.06970 -0.00014 -0.00027 -0.00042 -0.00069 2.06901 A1 1.95084 0.00022 0.00058 0.00001 0.00058 1.95142 A2 1.94307 -0.00036 -0.00329 0.00205 -0.00120 1.94186 A3 1.90631 0.00023 0.00043 0.00322 0.00368 1.90999 A4 1.88945 0.00019 0.00091 0.00243 0.00336 1.89281 A5 1.91997 -0.00028 0.00046 -0.00427 -0.00378 1.91619 A6 1.85160 -0.00001 0.00092 -0.00375 -0.00291 1.84870 A7 2.10264 -0.00113 -0.00187 -0.00189 -0.00375 2.09889 A8 2.10449 0.00123 0.00140 0.00237 0.00378 2.10827 A9 2.07484 -0.00009 0.00063 -0.00057 0.00007 2.07490 A10 2.10989 0.00013 -0.00005 0.00051 0.00046 2.11035 A11 2.08512 0.00016 0.00075 -0.00012 0.00063 2.08575 A12 2.08807 -0.00029 -0.00070 -0.00040 -0.00110 2.08697 A13 2.07972 -0.00015 -0.00047 -0.00008 -0.00055 2.07917 A14 2.10124 0.00011 0.00004 0.00008 0.00012 2.10136 A15 2.10223 0.00004 0.00042 0.00000 0.00043 2.10265 A16 2.11250 0.00016 0.00045 -0.00017 0.00028 2.11278 A17 2.08530 -0.00008 -0.00015 0.00018 0.00003 2.08533 A18 2.08537 -0.00007 -0.00030 -0.00001 -0.00031 2.08506 A19 2.07975 0.00004 0.00006 0.00011 0.00016 2.07991 A20 2.10247 -0.00012 -0.00018 -0.00051 -0.00070 2.10177 A21 2.10096 0.00008 0.00012 0.00041 0.00053 2.10149 A22 2.10966 -0.00009 -0.00064 0.00021 -0.00043 2.10923 A23 2.08954 -0.00040 -0.00084 -0.00136 -0.00219 2.08735 A24 2.08378 0.00049 0.00149 0.00115 0.00265 2.08643 A25 1.90972 -0.00008 -0.00084 0.00046 -0.00038 1.90934 A26 1.92314 -0.00005 0.00089 -0.00165 -0.00076 1.92238 A27 1.92001 -0.00008 -0.00118 0.00043 -0.00075 1.91926 A28 1.90630 0.00010 0.00074 0.00104 0.00178 1.90809 A29 1.90777 0.00011 0.00061 0.00010 0.00070 1.90847 A30 1.89673 0.00000 -0.00021 -0.00036 -0.00057 1.89616 A31 1.85594 -0.00010 -0.00397 -0.00103 -0.00506 1.85089 A32 1.77759 0.00005 0.00117 -0.00092 0.00021 1.77780 A33 1.93348 -0.00006 -0.00072 -0.00074 -0.00143 1.93205 A34 1.89004 -0.00007 -0.00137 0.00182 0.00045 1.89049 A35 1.94831 0.00009 -0.00005 -0.00078 -0.00086 1.94746 A36 1.99483 -0.00005 0.00088 0.00042 0.00133 1.99616 A37 1.91473 0.00003 0.00003 0.00019 0.00021 1.91494 A38 1.79900 -0.00002 0.00115 0.00285 0.00382 1.80282 A39 1.98721 -0.00010 -0.00007 -0.00245 -0.00249 1.98472 A40 1.94337 0.00025 0.00050 0.00007 0.00062 1.94398 A41 1.90066 0.00003 0.00024 0.00274 0.00305 1.90371 A42 1.91941 -0.00015 -0.00181 -0.00253 -0.00428 1.91513 A43 1.91063 -0.00003 -0.00007 -0.00050 -0.00059 1.91004 A44 1.89558 0.00009 -0.00139 0.00171 -0.00003 1.89555 D1 1.50084 0.00013 -0.00615 -0.00076 -0.00692 1.49392 D2 -1.58700 -0.00004 -0.01057 0.00134 -0.00924 -1.59624 D3 -0.61464 -0.00002 -0.00542 -0.00534 -0.01079 -0.62543 D4 2.58070 -0.00018 -0.00983 -0.00324 -0.01311 2.56760 D5 -2.65358 0.00007 -0.00489 -0.00393 -0.00878 -2.66237 D6 0.54176 -0.00009 -0.00930 -0.00183 -0.01110 0.53066 D7 3.11785 0.00016 0.00386 0.01002 0.01387 3.13172 D8 -1.06912 0.00021 0.00481 0.01056 0.01536 -1.05376 D9 1.02177 0.00013 0.00436 0.00935 0.01370 1.03547 D10 -1.01908 -0.00002 0.00073 0.01429 0.01506 -1.00401 D11 1.07714 0.00003 0.00167 0.01484 0.01655 1.09369 D12 -3.11516 -0.00005 0.00123 0.01362 0.01489 -3.10027 D13 0.99696 -0.00008 0.00259 0.00888 0.01143 1.00839 D14 3.09318 -0.00003 0.00353 0.00942 0.01292 3.10610 D15 -1.09912 -0.00011 0.00309 0.00821 0.01126 -1.08786 D16 -1.60510 0.00000 0.01587 0.02516 0.04101 -1.56408 D17 2.52712 -0.00017 0.01662 0.02215 0.03877 2.56589 D18 0.46693 0.00007 0.01514 0.02789 0.04303 0.50996 D19 2.02429 -0.00047 -0.02342 -0.03497 -0.05842 1.96588 D20 -2.11164 -0.00023 -0.02210 -0.03561 -0.05774 -2.16938 D21 -0.07182 -0.00015 -0.02027 -0.03699 -0.05729 -0.12912 D22 -3.08909 -0.00029 -0.00449 0.00088 -0.00361 -3.09270 D23 0.06752 -0.00028 -0.00431 0.00143 -0.00289 0.06464 D24 -0.00034 -0.00009 -0.00013 -0.00110 -0.00123 -0.00157 D25 -3.12691 -0.00007 0.00004 -0.00055 -0.00050 -3.12742 D26 3.08597 0.00021 0.00383 -0.00153 0.00230 3.08826 D27 -0.07778 0.00037 0.00558 -0.00133 0.00424 -0.07353 D28 -0.00273 0.00008 -0.00045 0.00058 0.00013 -0.00259 D29 3.11672 0.00023 0.00130 0.00078 0.00208 3.11880 D30 0.00474 0.00003 0.00049 0.00084 0.00133 0.00607 D31 -3.13503 0.00004 0.00058 0.00103 0.00160 -3.13343 D32 3.13129 0.00001 0.00033 0.00029 0.00062 3.13190 D33 -0.00848 0.00003 0.00042 0.00048 0.00089 -0.00759 D34 -0.00620 0.00005 -0.00028 -0.00005 -0.00033 -0.00653 D35 3.13923 0.00001 -0.00090 -0.00048 -0.00138 3.13785 D36 3.13357 0.00003 -0.00037 -0.00024 -0.00060 3.13297 D37 -0.00419 -0.00000 -0.00098 -0.00067 -0.00165 -0.00584 D38 0.00320 -0.00005 -0.00028 -0.00046 -0.00074 0.00247 D39 -3.13248 -0.00008 -0.00034 -0.00033 -0.00067 -3.13315 D40 3.14096 -0.00002 0.00033 -0.00002 0.00031 3.14127 D41 0.00528 -0.00004 0.00028 0.00010 0.00038 0.00565 D42 0.00132 -0.00001 0.00066 0.00018 0.00084 0.00216 D43 -3.11819 -0.00015 -0.00106 0.00002 -0.00105 -3.11924 D44 3.13702 0.00001 0.00071 0.00006 0.00077 3.13778 D45 0.01750 -0.00013 -0.00101 -0.00011 -0.00112 0.01638 D46 -0.64943 -0.00001 -0.00478 -0.00879 -0.01350 -0.66292 D47 1.42482 0.00009 -0.00451 -0.01054 -0.01501 1.40981 D48 -2.75786 0.00005 -0.00577 -0.00960 -0.01533 -2.77319 D49 0.58717 -0.00006 -0.00659 -0.01433 -0.02092 0.56625 D50 2.64310 -0.00009 -0.00562 -0.01048 -0.01612 2.62698 D51 -1.46985 0.00000 -0.00536 -0.01300 -0.01835 -1.48820 D52 -1.47649 -0.00006 -0.00641 -0.01260 -0.01899 -1.49548 D53 0.57944 -0.00009 -0.00543 -0.00875 -0.01419 0.56525 D54 2.74967 0.00000 -0.00518 -0.01127 -0.01642 2.73325 D55 2.62087 -0.00014 -0.00711 -0.01253 -0.01964 2.60123 D56 -1.60639 -0.00016 -0.00614 -0.00868 -0.01484 -1.62123 D57 0.56385 -0.00008 -0.00588 -0.01121 -0.01707 0.54678 D58 -0.31882 0.00012 0.01670 0.03090 0.04759 -0.27123 D59 -2.43463 0.00022 0.01603 0.03089 0.04694 -2.38769 D60 1.75495 0.00033 0.01706 0.03135 0.04837 1.80333 Item Value Threshold Converged? Maximum Force 0.001226 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.135609 0.001800 NO RMS Displacement 0.028239 0.001200 NO Predicted change in Energy=-4.122647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032547 -0.126866 -0.074373 2 6 0 -0.057870 -0.020101 1.451323 3 6 0 0.933377 0.692654 2.121495 4 6 0 0.956468 0.750398 3.511645 5 6 0 -0.020959 0.079931 4.231387 6 6 0 -1.019691 -0.636732 3.586902 7 6 0 -1.032739 -0.681371 2.197036 8 1 0 -1.820518 -1.220974 1.687878 9 1 0 -1.781682 -1.149561 4.158334 10 35 0 0.004836 0.147644 6.149201 11 1 0 1.725906 1.312706 4.023435 12 1 0 1.687936 1.221015 1.551952 13 6 0 0.844175 -1.276149 -0.545688 14 1 0 0.826025 -1.322372 -1.635083 15 1 0 1.870823 -1.128600 -0.207671 16 1 0 0.474940 -2.217472 -0.138031 17 8 0 0.442725 1.073279 -0.666809 18 6 0 -0.707441 1.891418 -0.877980 19 6 0 -1.749610 0.863897 -1.297316 20 8 0 -1.373032 -0.304566 -0.563915 21 1 0 -2.770336 1.139627 -1.028998 22 1 0 -1.698079 0.658594 -2.371532 23 1 0 -0.994781 2.402163 0.048062 24 1 0 -0.468159 2.626865 -1.643985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529636 0.000000 3 C 2.535046 1.392739 0.000000 4 C 3.821945 2.422288 1.391541 0.000000 5 C 4.310739 2.782108 2.395378 1.386693 0.000000 6 C 3.826141 2.421990 2.780137 2.415574 1.387960 7 C 2.543061 1.394180 2.399847 2.781206 2.396219 8 H 2.738510 2.145922 3.381410 3.863171 3.376419 9 H 4.692674 3.402223 3.861867 3.394925 2.148751 10 Br 6.229737 4.701291 4.169130 2.868034 1.919182 11 H 4.685782 3.402057 2.151730 1.081737 2.148143 12 H 2.724294 2.144373 1.083007 2.144044 3.376651 13 C 1.520405 2.525747 3.316325 4.536679 5.040621 14 H 2.145273 3.464546 4.264239 5.549973 6.090920 15 H 2.155007 2.775047 3.101740 4.266145 4.974397 16 H 2.152262 2.763760 3.712742 4.728664 4.961430 17 O 1.420286 2.435684 2.856616 4.222282 5.019370 18 C 2.274805 3.082450 3.623005 4.831079 5.464282 19 C 2.329271 3.346409 4.349254 5.519225 5.845460 20 O 1.438098 2.423170 3.677688 4.811414 4.997085 21 H 3.163985 3.854145 4.882917 5.887105 6.029401 22 H 2.944127 4.214870 5.207015 6.454984 6.837114 23 H 2.708666 2.952000 3.307466 4.304893 4.882756 24 H 3.199448 4.093372 4.459182 5.668439 6.419256 6 7 8 9 10 6 C 0.000000 7 C 1.390644 0.000000 8 H 2.142185 1.082132 0.000000 9 H 1.081739 2.151001 2.471794 0.000000 10 Br 2.868846 4.169345 5.010833 2.972868 0.000000 11 H 3.395464 3.862927 4.944845 4.287673 2.972934 12 H 3.863094 3.381905 4.276802 4.944806 5.011951 13 C 4.578336 3.376256 3.477420 5.388783 6.895885 14 H 5.580851 4.307090 4.249299 6.355603 7.964319 15 H 4.795393 3.796486 4.150618 5.692384 6.746891 16 H 4.313674 3.175727 3.097753 4.969057 6.733800 17 O 4.812158 3.668433 3.991292 5.759428 6.892500 18 C 5.140449 4.022535 4.184442 5.980469 7.275257 19 C 5.161420 3.887449 3.641854 5.815425 7.683861 20 O 4.179051 2.807246 2.471966 4.814628 6.867965 21 H 5.246594 4.091769 3.722366 5.755539 7.759649 22 H 6.135228 4.807286 4.475106 6.776103 8.704245 23 H 4.664643 3.758686 4.061768 5.488925 6.580729 24 H 6.190107 5.100649 5.266502 7.046534 8.191704 11 12 13 14 15 11 H 0.000000 12 H 2.473475 0.000000 13 C 5.325083 3.368658 0.000000 14 H 6.306524 4.167601 1.090526 0.000000 15 H 4.887048 2.941159 1.090885 1.779509 0.000000 16 H 5.598649 4.018781 1.090234 1.779222 1.771717 17 O 4.868498 2.548584 2.386555 2.612205 2.664309 18 C 5.502722 3.477332 3.542797 3.640491 4.027067 19 C 6.371109 4.479127 3.445643 3.395254 4.273745 20 O 5.767388 4.021668 2.420808 2.649374 3.365789 21 H 6.765591 5.152097 4.374271 4.400294 5.230658 22 H 7.283347 5.212978 3.679673 3.292064 4.540200 23 H 4.938891 3.294505 4.155030 4.474424 4.554489 24 H 6.217763 4.103555 4.261689 4.155895 4.651596 16 17 18 19 20 16 H 0.000000 17 O 3.333120 0.000000 18 C 4.339186 1.427174 0.000000 19 C 3.973336 2.290788 1.522419 0.000000 20 O 2.693620 2.281669 2.316030 1.430033 0.000000 21 H 4.753499 3.234090 2.200802 1.090827 2.062633 22 H 4.240554 2.767866 2.175297 1.094872 2.073840 23 H 4.851365 2.084082 1.095891 2.178548 2.800709 24 H 5.159935 2.048953 1.088532 2.206887 3.252481 21 22 23 24 21 H 0.000000 22 H 1.784243 0.000000 23 H 2.430360 3.064163 0.000000 24 H 2.808933 2.432307 1.786293 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.463097 0.088528 -0.532332 2 6 0 -0.950003 0.047452 -0.311767 3 6 0 -0.236452 1.228041 -0.119995 4 6 0 1.147504 1.211539 0.024156 5 6 0 1.817623 -0.001166 -0.032464 6 6 0 1.129246 -1.191383 -0.222076 7 6 0 -0.254215 -1.159744 -0.359648 8 1 0 -0.799103 -2.085983 -0.486882 9 1 0 1.661524 -2.132461 -0.256842 10 35 0 3.726938 -0.035047 0.158923 11 1 0 1.692608 2.132759 0.180262 12 1 0 -0.768097 2.170139 -0.067949 13 6 0 -2.814890 0.313343 -1.994294 14 1 0 -3.899392 0.325752 -2.108079 15 1 0 -2.404998 1.264288 -2.337400 16 1 0 -2.396763 -0.487062 -2.605139 17 8 0 -3.068245 1.116330 0.238790 18 6 0 -3.403122 0.523358 1.493010 19 6 0 -3.857166 -0.866996 1.070493 20 8 0 -3.046941 -1.143565 -0.074949 21 1 0 -3.680959 -1.634375 1.825467 22 1 0 -4.914269 -0.872247 0.785450 23 1 0 -2.525097 0.479167 2.147300 24 1 0 -4.179354 1.126700 1.960283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8284988 0.2323973 0.2301731 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1057.9047605744 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.78D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.22D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999419 -0.034045 -0.001300 0.000019 Ang= -3.90 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42384344 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001056150 -0.000444501 0.000070151 2 6 -0.000707351 -0.000991065 0.000001126 3 6 0.000283862 0.000333212 0.000288649 4 6 0.000269475 0.000223914 -0.000296397 5 6 -0.000418476 -0.000345404 -0.000321231 6 6 0.000281889 0.000306025 0.000395218 7 6 -0.000027515 0.000655154 0.000092073 8 1 0.000276957 -0.000330624 -0.000228805 9 1 0.000010062 0.000002832 0.000046081 10 35 -0.000025578 0.000055868 0.000110699 11 1 0.000004406 -0.000036590 0.000052347 12 1 0.000126991 -0.000134442 0.000151192 13 6 0.000003086 0.000126607 -0.000283548 14 1 -0.000017692 0.000052682 0.000068296 15 1 0.000017099 -0.000088544 0.000016348 16 1 -0.000053262 0.000005461 0.000083065 17 8 0.000582229 0.000936389 0.000093218 18 6 -0.000297107 -0.000172466 0.000513391 19 6 -0.000186944 0.000503496 -0.000594643 20 8 0.001008790 -0.000523539 -0.000334568 21 1 -0.000030018 0.000082292 0.000278936 22 1 -0.000298557 -0.000191187 0.000147057 23 1 0.000126986 0.000185193 -0.000111825 24 1 0.000126819 -0.000210764 -0.000236829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056150 RMS 0.000352683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768568 RMS 0.000176985 Search for a local minimum. Step number 10 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -9.62D-05 DEPred=-4.12D-05 R= 2.33D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.4000D+00 5.0149D-01 Trust test= 2.33D+00 RLast= 1.67D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00134 0.00227 0.00253 0.01371 0.01851 Eigenvalues --- 0.02765 0.02821 0.02835 0.02857 0.02862 Eigenvalues --- 0.02868 0.02903 0.02942 0.04864 0.05145 Eigenvalues --- 0.05566 0.05678 0.05702 0.06119 0.06146 Eigenvalues --- 0.08518 0.10059 0.10928 0.11048 0.11240 Eigenvalues --- 0.12085 0.15438 0.15744 0.15956 0.16001 Eigenvalues --- 0.16011 0.16033 0.16150 0.16252 0.19002 Eigenvalues --- 0.20063 0.22016 0.22242 0.23066 0.24161 Eigenvalues --- 0.25001 0.27181 0.28540 0.28742 0.31167 Eigenvalues --- 0.31768 0.31814 0.31958 0.32098 0.32194 Eigenvalues --- 0.32342 0.32539 0.33194 0.33308 0.33758 Eigenvalues --- 0.34799 0.37782 0.39635 0.43204 0.43826 Eigenvalues --- 0.50563 0.51608 0.56516 0.56609 0.57575 Eigenvalues --- 0.58903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.41427264D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.50897 -0.75519 -1.48532 0.80094 -0.06940 Iteration 1 RMS(Cart)= 0.04338214 RMS(Int)= 0.00101518 Iteration 2 RMS(Cart)= 0.00145680 RMS(Int)= 0.00021551 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00021551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89059 0.00027 0.00082 0.00170 0.00252 2.89311 R2 2.87315 -0.00007 -0.00327 0.00090 -0.00237 2.87078 R3 2.68395 0.00077 -0.00362 0.00149 -0.00212 2.68183 R4 2.71761 -0.00051 0.00248 -0.00290 -0.00065 2.71696 R5 2.63189 0.00061 0.00032 0.00077 0.00108 2.63298 R6 2.63462 -0.00034 0.00049 -0.00106 -0.00057 2.63405 R7 2.62963 -0.00024 0.00000 -0.00044 -0.00044 2.62919 R8 2.04659 -0.00006 0.00106 -0.00065 0.00041 2.04700 R9 2.62047 0.00016 -0.00008 0.00036 0.00028 2.62075 R10 2.04419 0.00001 -0.00025 0.00025 0.00000 2.04419 R11 2.62286 -0.00040 0.00039 -0.00092 -0.00053 2.62234 R12 3.62673 0.00011 0.00020 0.00049 0.00070 3.62742 R13 2.62794 0.00024 0.00005 0.00036 0.00041 2.62835 R14 2.04419 0.00002 -0.00009 0.00020 0.00010 2.04429 R15 2.04493 0.00007 -0.00035 0.00040 0.00005 2.04499 R16 2.06080 -0.00007 -0.00058 0.00015 -0.00043 2.06037 R17 2.06147 0.00001 -0.00013 0.00005 -0.00008 2.06139 R18 2.06024 0.00004 -0.00037 0.00044 0.00006 2.06031 R19 2.69697 0.00006 0.00278 -0.00099 0.00200 2.69897 R20 2.87695 0.00018 0.00344 0.00051 0.00408 2.88103 R21 2.07093 -0.00004 -0.00072 0.00016 -0.00056 2.07037 R22 2.05703 0.00005 -0.00055 0.00035 -0.00020 2.05683 R23 2.70237 0.00036 0.00353 -0.00013 0.00325 2.70562 R24 2.06136 0.00012 0.00064 0.00039 0.00103 2.06239 R25 2.06901 -0.00012 -0.00126 -0.00004 -0.00129 2.06771 A1 1.95142 0.00023 0.00256 -0.00094 0.00149 1.95291 A2 1.94186 -0.00021 -0.00601 0.00304 -0.00280 1.93907 A3 1.90999 0.00007 0.00549 0.00030 0.00592 1.91590 A4 1.89281 0.00002 0.00480 -0.00087 0.00405 1.89686 A5 1.91619 -0.00021 -0.00439 -0.00184 -0.00603 1.91016 A6 1.84870 0.00008 -0.00286 0.00031 -0.00301 1.84569 A7 2.09889 -0.00035 -0.00844 0.00233 -0.00610 2.09279 A8 2.10827 0.00049 0.00841 -0.00186 0.00656 2.11483 A9 2.07490 -0.00013 0.00048 -0.00064 -0.00016 2.07475 A10 2.11035 0.00004 0.00074 -0.00013 0.00062 2.11097 A11 2.08575 0.00012 0.00208 -0.00068 0.00140 2.08715 A12 2.08697 -0.00016 -0.00284 0.00082 -0.00202 2.08495 A13 2.07917 -0.00009 -0.00145 0.00049 -0.00095 2.07822 A14 2.10136 0.00010 0.00058 0.00012 0.00070 2.10206 A15 2.10265 -0.00001 0.00087 -0.00062 0.00025 2.10291 A16 2.11278 0.00011 0.00108 -0.00042 0.00066 2.11345 A17 2.08533 -0.00007 -0.00032 0.00008 -0.00024 2.08509 A18 2.08506 -0.00004 -0.00075 0.00033 -0.00042 2.08465 A19 2.07991 0.00003 0.00024 -0.00010 0.00014 2.08005 A20 2.10177 -0.00006 -0.00121 0.00032 -0.00088 2.10088 A21 2.10149 0.00003 0.00097 -0.00022 0.00075 2.10223 A22 2.10923 0.00004 -0.00111 0.00080 -0.00031 2.10892 A23 2.08735 -0.00025 -0.00453 0.00072 -0.00381 2.08353 A24 2.08643 0.00021 0.00575 -0.00154 0.00421 2.09064 A25 1.90934 -0.00006 -0.00104 0.00047 -0.00057 1.90877 A26 1.92238 0.00014 -0.00002 0.00078 0.00076 1.92314 A27 1.91926 -0.00014 -0.00243 0.00015 -0.00228 1.91698 A28 1.90809 -0.00000 0.00291 -0.00063 0.00228 1.91036 A29 1.90847 0.00008 0.00176 -0.00075 0.00100 1.90947 A30 1.89616 -0.00002 -0.00112 -0.00002 -0.00115 1.89501 A31 1.85089 -0.00026 -0.00783 0.00143 -0.00699 1.84389 A32 1.77780 0.00019 0.00242 0.00211 0.00419 1.78199 A33 1.93205 -0.00009 -0.00233 0.00016 -0.00204 1.93001 A34 1.89049 -0.00012 -0.00141 -0.00023 -0.00154 1.88896 A35 1.94746 0.00013 -0.00044 0.00135 0.00083 1.94828 A36 1.99616 -0.00015 0.00126 -0.00280 -0.00130 1.99486 A37 1.91494 0.00003 0.00037 -0.00042 -0.00010 1.91485 A38 1.80282 -0.00016 0.00593 0.00026 0.00528 1.80810 A39 1.98472 -0.00008 -0.00355 -0.00175 -0.00513 1.97958 A40 1.94398 0.00032 0.00237 0.00167 0.00428 1.94826 A41 1.90371 0.00009 0.00287 0.00097 0.00417 1.90788 A42 1.91513 -0.00014 -0.00670 -0.00125 -0.00766 1.90747 A43 1.91004 -0.00005 -0.00086 0.00007 -0.00088 1.90917 A44 1.89555 0.00018 -0.00051 0.00197 -0.00030 1.89526 D1 1.49392 0.00006 -0.02471 0.00048 -0.02426 1.46966 D2 -1.59624 -0.00007 -0.03602 0.00439 -0.03166 -1.62789 D3 -0.62543 0.00002 -0.02843 0.00010 -0.02853 -0.65396 D4 2.56760 -0.00011 -0.03974 0.00402 -0.03593 2.53167 D5 -2.66237 -0.00001 -0.02478 -0.00226 -0.02681 -2.68918 D6 0.53066 -0.00013 -0.03609 0.00165 -0.03421 0.49645 D7 3.13172 0.00005 0.02342 -0.00505 0.01835 -3.13312 D8 -1.05376 0.00009 0.02634 -0.00505 0.02127 -1.03249 D9 1.03547 0.00007 0.02341 -0.00450 0.01888 1.05435 D10 -1.00401 -0.00005 0.02085 -0.00243 0.01862 -0.98540 D11 1.09369 -0.00000 0.02377 -0.00243 0.02154 1.11523 D12 -3.10027 -0.00003 0.02083 -0.00189 0.01915 -3.08111 D13 1.00839 -0.00005 0.01775 -0.00353 0.01403 1.02242 D14 3.10610 -0.00000 0.02067 -0.00354 0.01695 3.12305 D15 -1.08786 -0.00003 0.01774 -0.00299 0.01457 -1.07329 D16 -1.56408 -0.00003 0.05450 -0.00690 0.04752 -1.51656 D17 2.56589 -0.00019 0.05188 -0.00712 0.04471 2.61060 D18 0.50996 -0.00000 0.05611 -0.00471 0.05131 0.56127 D19 1.96588 -0.00025 -0.08617 0.00371 -0.08255 1.88332 D20 -2.16938 -0.00006 -0.08221 0.00153 -0.08077 -2.25014 D21 -0.12912 -0.00010 -0.08033 -0.00024 -0.08066 -0.20977 D22 -3.09270 -0.00020 -0.01462 0.00429 -0.01031 -3.10301 D23 0.06464 -0.00022 -0.01372 0.00363 -0.01007 0.05457 D24 -0.00157 -0.00006 -0.00329 0.00042 -0.00288 -0.00445 D25 -3.12742 -0.00008 -0.00239 -0.00025 -0.00264 -3.13006 D26 3.08826 0.00020 0.01242 -0.00286 0.00959 3.09785 D27 -0.07353 0.00031 0.01954 -0.00399 0.01556 -0.05798 D28 -0.00259 0.00008 0.00153 0.00091 0.00244 -0.00015 D29 3.11880 0.00019 0.00865 -0.00022 0.00841 3.12721 D30 0.00607 -0.00001 0.00202 -0.00147 0.00056 0.00663 D31 -3.13343 0.00001 0.00290 -0.00113 0.00178 -3.13165 D32 3.13190 0.00001 0.00116 -0.00082 0.00035 3.13226 D33 -0.00759 0.00002 0.00204 -0.00048 0.00157 -0.00602 D34 -0.00653 0.00006 0.00105 0.00122 0.00227 -0.00426 D35 3.13785 0.00005 -0.00115 0.00298 0.00183 3.13968 D36 3.13297 0.00005 0.00016 0.00088 0.00105 3.13402 D37 -0.00584 0.00004 -0.00204 0.00265 0.00061 -0.00523 D38 0.00247 -0.00004 -0.00276 0.00007 -0.00269 -0.00022 D39 -3.13315 -0.00007 -0.00281 -0.00003 -0.00285 -3.13600 D40 3.14127 -0.00004 -0.00055 -0.00169 -0.00225 3.13903 D41 0.00565 -0.00006 -0.00061 -0.00180 -0.00241 0.00324 D42 0.00216 -0.00003 0.00144 -0.00115 0.00029 0.00246 D43 -3.11924 -0.00014 -0.00555 -0.00005 -0.00561 -3.12485 D44 3.13778 -0.00000 0.00149 -0.00105 0.00045 3.13823 D45 0.01638 -0.00011 -0.00550 0.00005 -0.00545 0.01093 D46 -0.66292 0.00008 -0.01255 0.00752 -0.00467 -0.66759 D47 1.40981 0.00029 -0.01275 0.01030 -0.00233 1.40747 D48 -2.77319 0.00020 -0.01460 0.00973 -0.00464 -2.77784 D49 0.56625 -0.00004 -0.03499 -0.00758 -0.04258 0.52367 D50 2.62698 -0.00007 -0.02961 -0.00713 -0.03688 2.59011 D51 -1.48820 0.00005 -0.03160 -0.00705 -0.03861 -1.52681 D52 -1.49548 -0.00010 -0.03346 -0.00956 -0.04293 -1.53841 D53 0.56525 -0.00013 -0.02808 -0.00911 -0.03723 0.52802 D54 2.73325 -0.00000 -0.03007 -0.00903 -0.03897 2.69429 D55 2.60123 -0.00014 -0.03461 -0.00785 -0.04245 2.55878 D56 -1.62123 -0.00017 -0.02923 -0.00740 -0.03674 -1.65797 D57 0.54678 -0.00004 -0.03122 -0.00732 -0.03848 0.50830 D58 -0.27123 0.00014 0.07035 0.00497 0.07527 -0.19596 D59 -2.38769 0.00028 0.06983 0.00639 0.07630 -2.31139 D60 1.80333 0.00036 0.07318 0.00647 0.07947 1.88279 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.221966 0.001800 NO RMS Displacement 0.043633 0.001200 NO Predicted change in Energy=-6.823720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012058 -0.143924 -0.094673 2 6 0 -0.052641 -0.032478 1.431695 3 6 0 0.944176 0.671978 2.103572 4 6 0 0.953858 0.748568 3.492737 5 6 0 -0.043026 0.104457 4.210139 6 6 0 -1.045361 -0.605886 3.564850 7 6 0 -1.044905 -0.669010 2.175422 8 1 0 -1.830611 -1.207173 1.661498 9 1 0 -1.820264 -1.099646 4.135819 10 35 0 -0.038765 0.200070 6.127302 11 1 0 1.726584 1.305436 4.005524 12 1 0 1.714833 1.179967 1.536641 13 6 0 0.881315 -1.282757 -0.555941 14 1 0 0.887033 -1.319161 -1.645617 15 1 0 1.898860 -1.134092 -0.192023 16 1 0 0.506959 -2.228705 -0.163866 17 8 0 0.449045 1.062454 -0.682939 18 6 0 -0.710494 1.880836 -0.842855 19 6 0 -1.767598 0.861004 -1.251282 20 8 0 -1.342032 -0.342749 -0.603373 21 1 0 -2.772407 1.117952 -0.911539 22 1 0 -1.779363 0.703970 -2.334077 23 1 0 -0.967782 2.372986 0.101558 24 1 0 -0.495588 2.631330 -1.601303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530969 0.000000 3 C 2.532263 1.393312 0.000000 4 C 3.820869 2.423008 1.391308 0.000000 5 C 4.312083 2.781833 2.394634 1.386840 0.000000 6 C 3.830566 2.421703 2.779664 2.415911 1.387682 7 C 2.548690 1.393877 2.399969 2.782068 2.396264 8 H 2.742585 2.143338 3.380248 3.864146 3.378076 9 H 4.698944 3.402297 3.861452 3.394880 2.148014 10 Br 6.231534 4.701382 4.168846 2.868290 1.919550 11 H 4.683496 3.402977 2.151942 1.081738 2.148427 12 H 2.719563 2.145926 1.083225 2.142778 3.375556 13 C 1.519152 2.527086 3.301204 4.530268 5.049186 14 H 2.143589 3.465312 4.245505 5.539192 6.097670 15 H 2.154418 2.767376 3.072957 4.244395 4.968295 16 H 2.149530 2.771711 3.707613 4.736519 4.987790 17 O 1.419162 2.433566 2.856969 4.217776 5.010200 18 C 2.268753 3.044194 3.588969 4.780110 5.397572 19 C 2.330139 3.307227 4.317927 5.470345 5.776991 20 O 1.437755 2.429053 3.685643 4.820809 5.005727 21 H 3.143108 3.769796 4.806534 5.780929 5.891373 22 H 2.976109 4.207727 5.206862 6.436167 6.797135 23 H 2.699398 2.897068 3.249164 4.222739 4.783495 24 H 3.194647 4.060930 4.431487 5.620937 6.353169 6 7 8 9 10 6 C 0.000000 7 C 1.390861 0.000000 8 H 2.144974 1.082160 0.000000 9 H 1.081794 2.151693 2.476677 0.000000 10 Br 2.868616 4.169529 5.013426 2.971364 0.000000 11 H 3.395737 3.863788 4.945836 4.287369 2.973253 12 H 3.862846 3.382737 4.276003 4.944621 5.010935 13 C 4.599038 3.398139 3.503896 5.417071 6.907319 14 H 5.602845 4.330753 4.281955 6.387694 7.973922 15 H 4.802243 3.806160 4.165313 5.706425 6.743014 16 H 4.352765 3.211417 3.136832 5.017771 6.765763 17 O 4.802117 3.660613 3.980506 5.748467 6.881936 18 C 5.071862 3.965292 4.130647 5.907796 7.201339 19 C 5.086111 3.821718 3.572901 5.733043 7.607180 20 O 4.187044 2.813616 2.472970 4.823022 6.877146 21 H 5.098271 3.963184 3.593565 5.594653 7.606614 22 H 6.087021 4.770754 4.429415 6.716715 8.653238 23 H 4.568817 3.682472 3.999428 5.390840 6.472574 24 H 6.121353 5.045558 5.211743 6.970619 8.114866 11 12 13 14 15 11 H 0.000000 12 H 2.472097 0.000000 13 C 5.312267 3.337463 0.000000 14 H 6.287189 4.130092 1.090299 0.000000 15 H 4.858021 2.894307 1.090842 1.780725 0.000000 16 H 5.600129 3.996214 1.090267 1.779694 1.770977 17 O 4.865474 2.557844 2.388095 2.605892 2.677271 18 C 5.456850 3.469212 3.553096 3.665583 4.040062 19 C 6.327783 4.472313 3.477923 3.457700 4.306432 20 O 5.777097 4.030229 2.414360 2.647336 3.361371 21 H 6.667352 5.112021 4.386290 4.457566 5.235470 22 H 7.269386 5.236262 3.766704 3.417119 4.636399 23 H 4.862121 3.267902 4.149207 4.486080 4.539099 24 H 6.175156 4.103549 4.278869 4.185688 4.679514 16 17 18 19 20 16 H 0.000000 17 O 3.332345 0.000000 18 C 4.339533 1.428234 0.000000 19 C 3.987780 2.297194 1.524578 0.000000 20 O 2.677455 2.277912 2.323902 1.431752 0.000000 21 H 4.744826 3.230029 2.199589 1.091370 2.067507 22 H 4.305539 2.796528 2.179733 1.094186 2.069352 23 H 4.839511 2.083345 1.095594 2.180819 2.830584 24 H 5.166359 2.048681 1.088426 2.207845 3.249227 21 22 23 24 21 H 0.000000 22 H 1.783573 0.000000 23 H 2.420360 3.062123 0.000000 24 H 2.819573 2.428940 1.785903 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475290 0.219435 -0.502112 2 6 0 -0.959799 0.122551 -0.307778 3 6 0 -0.243634 1.233101 0.133927 4 6 0 1.139664 1.182921 0.274319 5 6 0 1.806759 0.008389 -0.039975 6 6 0 1.116912 -1.110606 -0.484524 7 6 0 -0.266380 -1.047001 -0.614719 8 1 0 -0.815812 -1.918595 -0.945654 9 1 0 1.648513 -2.022480 -0.721511 10 35 0 3.715520 -0.072356 0.146536 11 1 0 1.686458 2.047218 0.626688 12 1 0 -0.771962 2.144547 0.385944 13 6 0 -2.836532 0.793468 -1.861454 14 1 0 -3.921448 0.852072 -1.952412 15 1 0 -2.408022 1.790158 -1.975143 16 1 0 -2.440947 0.153280 -2.650349 17 8 0 -3.068905 1.025310 0.503974 18 6 0 -3.335102 0.144203 1.596055 19 6 0 -3.782568 -1.125501 0.880538 20 8 0 -3.068172 -1.082600 -0.359507 21 1 0 -3.521705 -2.040043 1.415936 22 1 0 -4.857935 -1.116984 0.678655 23 1 0 -2.427177 -0.023294 2.185921 24 1 0 -4.100712 0.599153 2.221780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8037175 0.2339836 0.2319539 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1058.9303548344 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.77D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.29D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993099 -0.117262 -0.002093 -0.000333 Ang= -13.47 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42393820 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001818265 -0.001111277 -0.000133582 2 6 -0.000096181 -0.000242592 -0.000015438 3 6 0.000396486 0.000415364 0.000684388 4 6 0.000162086 0.000115154 -0.000423618 5 6 -0.000453616 -0.000350075 -0.000045070 6 6 0.000139773 0.000182000 0.000454458 7 6 0.000373699 0.000420100 -0.000676531 8 1 -0.000044089 -0.000201032 0.000096493 9 1 -0.000004459 -0.000012746 -0.000053576 10 35 -0.000007165 0.000044514 0.000000431 11 1 0.000025533 -0.000079947 0.000044383 12 1 -0.000105064 -0.000123809 0.000076356 13 6 0.000179767 0.000092388 -0.000037528 14 1 0.000004611 -0.000017782 0.000037704 15 1 0.000043660 -0.000058701 -0.000132062 16 1 -0.000032024 -0.000020140 -0.000001993 17 8 -0.000057901 0.001058456 0.000212320 18 6 0.000487314 -0.000343285 0.000263104 19 6 -0.000376694 0.000012134 -0.000346110 20 8 0.001273306 0.000112741 0.000065980 21 1 0.000059947 0.000117573 0.000185941 22 1 -0.000200402 -0.000103137 0.000113963 23 1 0.000068670 0.000237922 -0.000156843 24 1 -0.000018991 -0.000143822 -0.000213172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001818265 RMS 0.000389722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000968792 RMS 0.000187714 Search for a local minimum. Step number 11 out of a maximum of 139 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 8 9 10 11 DE= -9.48D-05 DEPred=-6.82D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 2.4000D+00 7.8513D-01 Trust test= 1.39D+00 RLast= 2.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00122 0.00225 0.00251 0.01343 0.01854 Eigenvalues --- 0.02645 0.02819 0.02835 0.02855 0.02862 Eigenvalues --- 0.02868 0.02881 0.02912 0.04875 0.05129 Eigenvalues --- 0.05584 0.05681 0.05704 0.06086 0.06114 Eigenvalues --- 0.08513 0.10105 0.10704 0.11071 0.11251 Eigenvalues --- 0.12107 0.15446 0.15879 0.15964 0.16007 Eigenvalues --- 0.16010 0.16049 0.16158 0.16375 0.18992 Eigenvalues --- 0.20105 0.22049 0.22124 0.23084 0.24159 Eigenvalues --- 0.25007 0.28076 0.28595 0.29066 0.31352 Eigenvalues --- 0.31771 0.31889 0.31969 0.32095 0.32205 Eigenvalues --- 0.32340 0.32572 0.33194 0.33313 0.33752 Eigenvalues --- 0.35203 0.37926 0.39918 0.43566 0.45380 Eigenvalues --- 0.50633 0.51859 0.56540 0.56656 0.58044 Eigenvalues --- 0.59159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-5.40163168D-05. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: 0.65518 1.48774 -0.04611 -1.87106 0.77425 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02114301 RMS(Int)= 0.00039448 Iteration 2 RMS(Cart)= 0.00035053 RMS(Int)= 0.00031195 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00031195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89311 0.00014 -0.00049 0.00167 0.00118 2.89429 R2 2.87078 0.00016 -0.00203 0.00093 -0.00110 2.86968 R3 2.68183 0.00071 -0.00237 0.00129 -0.00113 2.68069 R4 2.71696 -0.00097 0.00249 -0.00261 -0.00046 2.71650 R5 2.63298 0.00057 -0.00006 0.00054 0.00048 2.63345 R6 2.63405 -0.00043 0.00066 -0.00090 -0.00023 2.63381 R7 2.62919 -0.00023 0.00013 -0.00033 -0.00020 2.62899 R8 2.04700 -0.00017 0.00084 -0.00060 0.00025 2.04724 R9 2.62075 0.00027 -0.00018 0.00031 0.00013 2.62087 R10 2.04419 -0.00000 -0.00022 0.00021 -0.00001 2.04418 R11 2.62234 -0.00038 0.00054 -0.00076 -0.00022 2.62212 R12 3.62742 0.00000 -0.00008 0.00037 0.00029 3.62772 R13 2.62835 0.00020 -0.00008 0.00026 0.00018 2.62852 R14 2.04429 -0.00002 -0.00012 0.00016 0.00004 2.04434 R15 2.04499 0.00009 -0.00026 0.00027 0.00001 2.04500 R16 2.06037 -0.00004 -0.00041 0.00022 -0.00018 2.06018 R17 2.06139 -0.00001 -0.00004 -0.00002 -0.00006 2.06133 R18 2.06031 0.00003 -0.00040 0.00042 0.00002 2.06032 R19 2.69897 -0.00043 0.00171 -0.00092 0.00109 2.70006 R20 2.88103 0.00022 0.00167 0.00020 0.00211 2.88315 R21 2.07037 -0.00004 -0.00042 0.00013 -0.00030 2.07008 R22 2.05683 0.00005 -0.00042 0.00035 -0.00008 2.05675 R23 2.70562 0.00015 0.00187 -0.00013 0.00158 2.70720 R24 2.06239 0.00003 0.00022 0.00026 0.00048 2.06287 R25 2.06771 -0.00010 -0.00065 0.00002 -0.00064 2.06708 A1 1.95291 0.00009 0.00184 -0.00099 0.00064 1.95355 A2 1.93907 0.00004 -0.00481 0.00332 -0.00124 1.93782 A3 1.91590 -0.00007 0.00236 0.00048 0.00303 1.91893 A4 1.89686 -0.00010 0.00267 -0.00074 0.00214 1.89900 A5 1.91016 0.00004 -0.00123 -0.00174 -0.00266 1.90750 A6 1.84569 -0.00001 -0.00103 -0.00036 -0.00210 1.84359 A7 2.09279 0.00073 -0.00561 0.00281 -0.00279 2.08999 A8 2.11483 -0.00062 0.00535 -0.00238 0.00298 2.11781 A9 2.07475 -0.00011 0.00057 -0.00063 -0.00006 2.07468 A10 2.11097 -0.00006 0.00045 -0.00016 0.00029 2.11126 A11 2.08715 0.00001 0.00151 -0.00087 0.00064 2.08780 A12 2.08495 0.00005 -0.00197 0.00104 -0.00093 2.08402 A13 2.07822 0.00003 -0.00104 0.00059 -0.00044 2.07778 A14 2.10206 0.00004 0.00031 0.00000 0.00031 2.10237 A15 2.10291 -0.00006 0.00073 -0.00059 0.00013 2.10304 A16 2.11345 0.00001 0.00081 -0.00051 0.00031 2.11375 A17 2.08509 -0.00004 -0.00026 0.00015 -0.00012 2.08497 A18 2.08465 0.00003 -0.00055 0.00036 -0.00019 2.08446 A19 2.08005 -0.00001 0.00018 -0.00012 0.00006 2.08012 A20 2.10088 0.00006 -0.00079 0.00040 -0.00040 2.10049 A21 2.10223 -0.00005 0.00061 -0.00028 0.00033 2.10257 A22 2.10892 0.00015 -0.00100 0.00084 -0.00015 2.10877 A23 2.08353 0.00008 -0.00282 0.00106 -0.00176 2.08178 A24 2.09064 -0.00023 0.00387 -0.00193 0.00194 2.09259 A25 1.90877 -0.00002 -0.00087 0.00063 -0.00025 1.90852 A26 1.92314 0.00019 -0.00014 0.00038 0.00024 1.92337 A27 1.91698 -0.00004 -0.00145 0.00046 -0.00099 1.91599 A28 1.91036 -0.00010 0.00182 -0.00075 0.00107 1.91143 A29 1.90947 -0.00001 0.00131 -0.00085 0.00046 1.90994 A30 1.89501 -0.00003 -0.00062 0.00010 -0.00053 1.89448 A31 1.84389 -0.00002 -0.00485 0.00236 -0.00350 1.84039 A32 1.78199 0.00004 0.00088 0.00125 0.00169 1.78368 A33 1.93001 -0.00003 -0.00131 0.00018 -0.00097 1.92904 A34 1.88896 0.00004 -0.00120 0.00069 -0.00037 1.88859 A35 1.94828 0.00007 -0.00059 0.00081 0.00009 1.94838 A36 1.99486 -0.00010 0.00168 -0.00234 -0.00034 1.99452 A37 1.91485 -0.00001 0.00039 -0.00042 -0.00008 1.91477 A38 1.80810 -0.00014 0.00315 0.00031 0.00224 1.81034 A39 1.97958 -0.00010 -0.00090 -0.00176 -0.00247 1.97711 A40 1.94826 0.00019 0.00063 0.00100 0.00198 1.95024 A41 1.90788 0.00017 0.00065 0.00126 0.00235 1.91023 A42 1.90747 -0.00011 -0.00317 -0.00081 -0.00361 1.90386 A43 1.90917 -0.00001 -0.00038 0.00004 -0.00046 1.90871 A44 1.89526 0.00027 -0.00059 0.00203 -0.00109 1.89417 D1 1.46966 -0.00005 -0.01161 0.00104 -0.01060 1.45906 D2 -1.62789 -0.00007 -0.02055 0.00659 -0.01400 -1.64189 D3 -0.65396 -0.00002 -0.01293 0.00032 -0.01292 -0.66688 D4 2.53167 -0.00004 -0.02187 0.00587 -0.01632 2.51535 D5 -2.68918 0.00001 -0.01030 -0.00150 -0.01145 -2.70063 D6 0.49645 -0.00001 -0.01925 0.00405 -0.01485 0.48161 D7 -3.13312 -0.00004 0.01485 -0.00598 0.00884 -3.12428 D8 -1.03249 -0.00005 0.01645 -0.00627 0.01015 -1.02234 D9 1.05435 0.00000 0.01468 -0.00562 0.00903 1.06338 D10 -0.98540 0.00000 0.01183 -0.00296 0.00919 -0.97621 D11 1.11523 -0.00001 0.01343 -0.00324 0.01050 1.12573 D12 -3.08111 0.00005 0.01166 -0.00259 0.00938 -3.07173 D13 1.02242 -0.00004 0.01143 -0.00473 0.00643 1.02885 D14 3.12305 -0.00005 0.01303 -0.00501 0.00774 3.13079 D15 -1.07329 0.00000 0.01126 -0.00436 0.00662 -1.06667 D16 -1.51656 -0.00003 0.03062 -0.00722 0.02330 -1.49326 D17 2.61060 -0.00011 0.02958 -0.00766 0.02184 2.63245 D18 0.56127 -0.00010 0.03021 -0.00508 0.02500 0.58627 D19 1.88332 0.00005 -0.04580 0.00499 -0.04093 1.84239 D20 -2.25014 0.00015 -0.04272 0.00292 -0.03991 -2.29005 D21 -0.20977 0.00004 -0.04076 0.00100 -0.03984 -0.24962 D22 -3.10301 -0.00001 -0.01069 0.00595 -0.00470 -3.10771 D23 0.05457 -0.00005 -0.00985 0.00521 -0.00460 0.04996 D24 -0.00445 0.00000 -0.00178 0.00048 -0.00131 -0.00576 D25 -3.13006 -0.00004 -0.00095 -0.00026 -0.00122 -3.13127 D26 3.09785 0.00007 0.00896 -0.00467 0.00435 3.10220 D27 -0.05798 0.00010 0.01357 -0.00648 0.00711 -0.05087 D28 -0.00015 0.00003 0.00032 0.00074 0.00105 0.00090 D29 3.12721 0.00006 0.00492 -0.00107 0.00381 3.13102 D30 0.00663 -0.00003 0.00164 -0.00134 0.00031 0.00694 D31 -3.13165 -0.00004 0.00196 -0.00117 0.00079 -3.13086 D32 3.13226 0.00000 0.00083 -0.00062 0.00023 3.13248 D33 -0.00602 -0.00001 0.00115 -0.00045 0.00071 -0.00532 D34 -0.00426 0.00003 -0.00002 0.00101 0.00098 -0.00328 D35 3.13968 0.00004 -0.00188 0.00248 0.00059 3.14027 D36 3.13402 0.00005 -0.00034 0.00084 0.00050 3.13452 D37 -0.00523 0.00005 -0.00220 0.00231 0.00012 -0.00511 D38 -0.00022 -0.00000 -0.00141 0.00018 -0.00123 -0.00145 D39 -3.13600 -0.00003 -0.00153 0.00021 -0.00132 -3.13732 D40 3.13903 -0.00001 0.00045 -0.00129 -0.00084 3.13818 D41 0.00324 -0.00003 0.00032 -0.00126 -0.00093 0.00231 D42 0.00246 -0.00003 0.00125 -0.00107 0.00019 0.00265 D43 -3.12485 -0.00006 -0.00327 0.00073 -0.00255 -3.12739 D44 3.13823 -0.00000 0.00137 -0.00110 0.00028 3.13851 D45 0.01093 -0.00004 -0.00315 0.00070 -0.00246 0.00847 D46 -0.66759 0.00023 -0.00918 0.00703 -0.00163 -0.66922 D47 1.40747 0.00032 -0.00993 0.00873 -0.00103 1.40644 D48 -2.77784 0.00031 -0.01101 0.00876 -0.00194 -2.77978 D49 0.52367 -0.00015 -0.01494 -0.00666 -0.02165 0.50202 D50 2.59011 -0.00009 -0.01262 -0.00585 -0.01869 2.57142 D51 -1.52681 -0.00003 -0.01329 -0.00636 -0.01964 -1.54645 D52 -1.53841 -0.00017 -0.01368 -0.00795 -0.02152 -1.55993 D53 0.52802 -0.00010 -0.01136 -0.00714 -0.01855 0.50946 D54 2.69429 -0.00004 -0.01203 -0.00765 -0.01950 2.67478 D55 2.55878 -0.00013 -0.01507 -0.00616 -0.02121 2.53757 D56 -1.65797 -0.00006 -0.01275 -0.00535 -0.01825 -1.67622 D57 0.50830 -0.00001 -0.01342 -0.00586 -0.01920 0.48910 D58 -0.19596 0.00015 0.03401 0.00358 0.03743 -0.15853 D59 -2.31139 0.00026 0.03300 0.00484 0.03791 -2.27348 D60 1.88279 0.00024 0.03499 0.00452 0.03923 1.92202 Item Value Threshold Converged? Maximum Force 0.000969 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.111101 0.001800 NO RMS Displacement 0.021209 0.001200 NO Predicted change in Energy=-1.080693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002274 -0.151835 -0.104737 2 6 0 -0.050380 -0.037969 1.421858 3 6 0 0.948575 0.662943 2.094784 4 6 0 0.951809 0.748405 3.483353 5 6 0 -0.053873 0.116289 4.199273 6 6 0 -1.057506 -0.591441 3.553375 7 6 0 -1.050585 -0.663213 2.164291 8 1 0 -1.835057 -1.200974 1.648054 9 1 0 -1.838257 -1.076548 4.123837 10 35 0 -0.059662 0.224706 6.115906 11 1 0 1.725759 1.302976 3.996777 12 1 0 1.726569 1.161618 1.529357 13 6 0 0.898490 -1.286178 -0.560746 14 1 0 0.915839 -1.317967 -1.650347 15 1 0 1.911428 -1.137405 -0.184331 16 1 0 0.521374 -2.234121 -0.176185 17 8 0 0.452351 1.057127 -0.691292 18 6 0 -0.710948 1.875698 -0.826119 19 6 0 -1.775590 0.859245 -1.227506 20 8 0 -1.326921 -0.359592 -0.622987 21 1 0 -2.770735 1.105989 -0.852747 22 1 0 -1.819486 0.725416 -2.312250 23 1 0 -0.952953 2.359139 0.126615 24 1 0 -0.508202 2.633119 -1.580963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531591 0.000000 3 C 2.530983 1.393564 0.000000 4 C 3.820354 2.423331 1.391200 0.000000 5 C 4.312663 2.781698 2.394286 1.386906 0.000000 6 C 3.832564 2.421569 2.779447 2.416079 1.387568 7 C 2.551264 1.393753 2.400034 2.782476 2.396291 8 H 2.744460 2.142152 3.379699 3.864586 3.378834 9 H 4.701783 3.402329 3.861258 3.394870 2.147690 10 Br 6.232293 4.701401 4.168695 2.868392 1.919706 11 H 4.682413 3.403382 2.152029 1.081735 2.148563 12 H 2.717411 2.146652 1.083355 2.142218 3.375076 13 C 1.518570 2.527667 3.294453 4.527374 5.052890 14 H 2.142826 3.465605 4.236872 5.534082 6.100450 15 H 2.154052 2.763566 3.059853 4.234271 4.964891 16 H 2.148308 2.775560 3.705777 4.740565 4.999997 17 O 1.418562 2.432565 2.857243 4.215736 5.005903 18 C 2.265723 3.025206 3.571620 4.754693 5.364870 19 C 2.329708 3.286406 4.300840 5.444555 5.741622 20 O 1.437510 2.431951 3.689138 4.825173 5.010120 21 H 3.131455 3.725962 4.766288 5.725990 5.820975 22 H 2.990809 4.201911 5.204615 6.424144 6.774095 23 H 2.694866 2.870264 3.219718 4.182138 4.735533 24 H 3.192362 4.044903 4.417569 5.597417 6.320758 6 7 8 9 10 6 C 0.000000 7 C 1.390954 0.000000 8 H 2.146244 1.082166 0.000000 9 H 1.081817 2.151998 2.478910 0.000000 10 Br 2.868511 4.169604 5.014608 2.970690 0.000000 11 H 3.395877 3.864193 4.946279 4.287247 2.973400 12 H 3.862762 3.383154 4.275641 4.944562 5.010475 13 C 4.608098 3.407757 3.515443 5.429461 6.912200 14 H 5.612544 4.341311 4.296575 6.401916 7.977852 15 H 4.804486 3.809777 4.171070 5.711755 6.740440 16 H 4.370455 3.227481 3.154046 5.039645 6.780402 17 O 4.797357 3.656875 3.975398 5.743250 6.876992 18 C 5.038535 3.937508 4.105004 5.872703 7.165309 19 C 5.047470 3.787848 3.537921 5.691054 7.567876 20 O 4.191459 2.817350 2.474621 4.827818 6.881862 21 H 5.022980 3.897628 3.528679 5.513562 7.529190 22 H 6.059726 4.749623 4.404002 6.683610 8.624471 23 H 4.523222 3.646405 3.970805 5.344670 6.420700 24 H 6.087770 5.018656 5.185303 6.933644 8.077341 11 12 13 14 15 11 H 0.000000 12 H 2.471465 0.000000 13 C 5.306515 3.323545 0.000000 14 H 6.278162 4.112924 1.090202 0.000000 15 H 4.844748 2.873396 1.090809 1.781293 0.000000 16 H 5.601358 3.986529 1.090276 1.779914 1.770622 17 O 4.864154 2.562388 2.388967 2.603014 2.683633 18 C 5.433772 3.464054 3.557833 3.677674 4.045681 19 C 6.304718 4.467308 3.492580 3.487526 4.320755 20 O 5.781453 4.033667 2.411409 2.646493 3.359214 21 H 6.616278 5.089524 4.389868 4.483587 5.234715 22 H 7.259901 5.246211 3.808106 3.477863 4.681652 23 H 4.823809 3.252935 4.145919 4.491223 4.530694 24 H 6.153945 4.102878 4.287250 4.200451 4.692765 16 17 18 19 20 16 H 0.000000 17 O 3.332029 0.000000 18 C 4.339545 1.428811 0.000000 19 C 3.993775 2.300087 1.525697 0.000000 20 O 2.670148 2.275426 2.327489 1.432589 0.000000 21 H 4.738360 3.227496 2.199064 1.091623 2.070100 22 H 4.336042 2.810477 2.181878 1.093850 2.067238 23 H 4.833567 2.083047 1.095437 2.181755 2.844864 24 H 5.169474 2.048884 1.088385 2.208582 3.247205 21 22 23 24 21 H 0.000000 22 H 1.783216 0.000000 23 H 2.415339 3.060717 0.000000 24 H 2.825151 2.427669 1.785690 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481366 0.275831 -0.477511 2 6 0 -0.964793 0.156787 -0.299723 3 6 0 -0.247467 1.218201 0.248789 4 6 0 1.135537 1.153075 0.384789 5 6 0 1.801295 0.013895 -0.042463 6 6 0 1.110810 -1.054887 -0.595888 7 6 0 -0.272417 -0.977420 -0.720123 8 1 0 -0.823894 -1.809521 -1.137933 9 1 0 1.642141 -1.939197 -0.921481 10 35 0 3.709838 -0.087702 0.137572 11 1 0 1.683066 1.977844 0.820816 12 1 0 -0.774322 2.101800 0.588400 13 6 0 -2.846829 0.996764 -1.763102 14 1 0 -3.931724 1.073410 -1.838404 15 1 0 -2.409404 1.995985 -1.772049 16 1 0 -2.462104 0.442115 -2.619287 17 8 0 -3.069605 0.963031 0.615215 18 6 0 -3.302049 -0.034475 1.611434 19 6 0 -3.744240 -1.230203 0.773310 20 8 0 -3.078976 -1.031568 -0.479797 21 1 0 -3.441920 -2.189645 1.197237 22 1 0 -4.825514 -1.231395 0.607928 23 1 0 -2.380552 -0.247371 2.164156 24 1 0 -4.062330 0.338416 2.295180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7926941 0.2348174 0.2328134 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1059.4870603691 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.77D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.33D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998588 -0.053121 -0.001004 -0.000373 Ang= -6.09 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42394809 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002214912 -0.001460624 -0.000237485 2 6 0.000181273 0.000057381 -0.000021812 3 6 0.000461922 0.000468847 0.000847721 4 6 0.000103640 0.000058411 -0.000488870 5 6 -0.000469461 -0.000366989 0.000078492 6 6 0.000070554 0.000137318 0.000503507 7 6 0.000583322 0.000322870 -0.001034134 8 1 -0.000201552 -0.000159582 0.000238443 9 1 -0.000010209 -0.000019187 -0.000095957 10 35 -0.000001230 0.000041840 -0.000048227 11 1 0.000037958 -0.000102016 0.000041944 12 1 -0.000233563 -0.000127618 0.000043318 13 6 0.000241965 0.000098176 0.000049559 14 1 0.000017384 -0.000052765 0.000023568 15 1 0.000065681 -0.000056819 -0.000214185 16 1 -0.000024882 -0.000028900 -0.000039405 17 8 -0.000262354 0.001289997 0.000364389 18 6 0.000850279 -0.000464818 0.000106071 19 6 -0.000499379 -0.000204061 -0.000280058 20 8 0.001383734 0.000403641 0.000292700 21 1 0.000094742 0.000114079 0.000167626 22 1 -0.000162561 -0.000080649 0.000105519 23 1 0.000046467 0.000279350 -0.000191660 24 1 -0.000058816 -0.000147883 -0.000211064 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214912 RMS 0.000481220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191019 RMS 0.000248255 Search for a local minimum. Step number 12 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -9.89D-06 DEPred=-1.08D-05 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.4000D+00 3.8516D-01 Trust test= 9.16D-01 RLast= 1.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00131 0.00226 0.00253 0.01316 0.01858 Eigenvalues --- 0.02628 0.02819 0.02837 0.02854 0.02862 Eigenvalues --- 0.02868 0.02878 0.02907 0.04876 0.05123 Eigenvalues --- 0.05588 0.05682 0.05705 0.06073 0.06106 Eigenvalues --- 0.08514 0.10116 0.10675 0.11080 0.11252 Eigenvalues --- 0.12120 0.15433 0.15872 0.15969 0.16004 Eigenvalues --- 0.16009 0.16049 0.16157 0.16361 0.18992 Eigenvalues --- 0.20092 0.22045 0.22085 0.23066 0.24161 Eigenvalues --- 0.25006 0.27877 0.28562 0.29090 0.31256 Eigenvalues --- 0.31769 0.31866 0.31964 0.32097 0.32193 Eigenvalues --- 0.32340 0.32571 0.33194 0.33316 0.33747 Eigenvalues --- 0.35102 0.38014 0.39774 0.43536 0.44646 Eigenvalues --- 0.50609 0.51606 0.56481 0.56589 0.57543 Eigenvalues --- 0.58669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-4.37190013D-05. RFO-DIIS uses 4 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: -1.21446 3.00000 -0.28394 -0.50160 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01109262 RMS(Int)= 0.00046004 Iteration 2 RMS(Cart)= 0.00011254 RMS(Int)= 0.00045281 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00045281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89429 0.00007 0.00007 0.00046 0.00054 2.89483 R2 2.86968 0.00026 -0.00037 0.00041 0.00004 2.86972 R3 2.68069 0.00079 -0.00091 0.00043 -0.00068 2.68002 R4 2.71650 -0.00119 0.00165 -0.00287 -0.00174 2.71476 R5 2.63345 0.00053 -0.00033 0.00090 0.00057 2.63402 R6 2.63381 -0.00047 0.00036 -0.00102 -0.00066 2.63315 R7 2.62899 -0.00023 0.00025 -0.00061 -0.00036 2.62863 R8 2.04724 -0.00025 0.00005 -0.00005 0.00000 2.04725 R9 2.62087 0.00032 -0.00018 0.00046 0.00028 2.62115 R10 2.04418 -0.00001 -0.00003 0.00012 0.00009 2.04428 R11 2.62212 -0.00039 0.00033 -0.00077 -0.00044 2.62168 R12 3.62772 -0.00005 -0.00009 0.00012 0.00003 3.62775 R13 2.62852 0.00021 -0.00012 0.00027 0.00015 2.62867 R14 2.04434 -0.00003 -0.00002 0.00008 0.00006 2.04440 R15 2.04500 0.00011 -0.00010 0.00034 0.00024 2.04524 R16 2.06018 -0.00002 -0.00004 -0.00004 -0.00007 2.06011 R17 2.06133 -0.00002 -0.00002 0.00011 0.00009 2.06142 R18 2.06032 0.00002 -0.00008 0.00016 0.00008 2.06040 R19 2.70006 -0.00067 -0.00003 -0.00057 -0.00026 2.69980 R20 2.88315 0.00030 -0.00049 0.00176 0.00172 2.88486 R21 2.07008 -0.00005 0.00005 -0.00010 -0.00005 2.07002 R22 2.05675 0.00003 -0.00017 0.00027 0.00010 2.05685 R23 2.70720 0.00003 0.00010 0.00053 0.00051 2.70771 R24 2.06287 -0.00000 -0.00002 0.00039 0.00036 2.06323 R25 2.06708 -0.00009 0.00005 -0.00042 -0.00037 2.06670 A1 1.95355 0.00006 0.00005 -0.00019 -0.00049 1.95306 A2 1.93782 0.00015 -0.00004 -0.00042 -0.00010 1.93772 A3 1.91893 -0.00014 -0.00021 0.00117 0.00123 1.92016 A4 1.89900 -0.00016 0.00012 -0.00003 0.00044 1.89945 A5 1.90750 0.00012 -0.00073 -0.00011 -0.00036 1.90714 A6 1.84359 -0.00003 0.00084 -0.00045 -0.00073 1.84286 A7 2.08999 0.00119 -0.00049 0.00143 0.00092 2.09092 A8 2.11781 -0.00109 0.00046 -0.00135 -0.00091 2.11690 A9 2.07468 -0.00010 0.00005 -0.00006 -0.00001 2.07467 A10 2.11126 -0.00011 0.00008 -0.00023 -0.00015 2.11111 A11 2.08780 -0.00005 -0.00000 0.00003 0.00002 2.08782 A12 2.08402 0.00016 -0.00008 0.00021 0.00013 2.08415 A13 2.07778 0.00009 -0.00004 0.00008 0.00003 2.07781 A14 2.10237 0.00000 -0.00008 0.00023 0.00015 2.10252 A15 2.10304 -0.00009 0.00012 -0.00031 -0.00019 2.10285 A16 2.11375 -0.00004 -0.00002 0.00005 0.00003 2.11379 A17 2.08497 -0.00002 0.00008 -0.00018 -0.00010 2.08487 A18 2.08446 0.00006 -0.00006 0.00013 0.00007 2.08453 A19 2.08012 -0.00003 0.00005 -0.00012 -0.00007 2.08005 A20 2.10049 0.00011 -0.00016 0.00038 0.00022 2.10070 A21 2.10257 -0.00008 0.00011 -0.00026 -0.00015 2.10242 A22 2.10877 0.00020 -0.00012 0.00028 0.00016 2.10893 A23 2.08178 0.00024 -0.00020 0.00020 -0.00002 2.08176 A24 2.09259 -0.00044 0.00034 -0.00047 -0.00014 2.09245 A25 1.90852 0.00001 -0.00009 -0.00019 -0.00028 1.90824 A26 1.92337 0.00024 -0.00031 0.00098 0.00066 1.92404 A27 1.91599 -0.00002 0.00002 -0.00036 -0.00035 1.91564 A28 1.91143 -0.00015 0.00031 -0.00014 0.00017 1.91161 A29 1.90994 -0.00005 0.00011 -0.00021 -0.00010 1.90984 A30 1.89448 -0.00003 -0.00003 -0.00008 -0.00011 1.89437 A31 1.84039 0.00006 -0.00028 0.00022 -0.00193 1.83846 A32 1.78368 0.00003 -0.00034 0.00260 0.00156 1.78524 A33 1.92904 -0.00002 -0.00017 -0.00025 -0.00022 1.92882 A34 1.88859 0.00007 -0.00017 -0.00017 -0.00008 1.88851 A35 1.94838 0.00002 0.00001 0.00071 0.00054 1.94892 A36 1.99452 -0.00008 0.00040 -0.00209 -0.00122 1.99330 A37 1.91477 -0.00002 0.00021 -0.00061 -0.00047 1.91430 A38 1.81034 -0.00016 0.00109 0.00153 0.00107 1.81141 A39 1.97711 -0.00009 0.00019 -0.00238 -0.00199 1.97513 A40 1.95024 0.00015 -0.00073 0.00180 0.00153 1.95178 A41 1.91023 0.00020 -0.00040 0.00189 0.00206 1.91229 A42 1.90386 -0.00011 -0.00017 -0.00267 -0.00238 1.90148 A43 1.90871 0.00000 0.00003 -0.00015 -0.00027 1.90844 A44 1.89417 0.00033 0.00216 0.00076 -0.00064 1.89354 D1 1.45906 -0.00008 0.00095 -0.00179 -0.00087 1.45819 D2 -1.64189 -0.00006 0.00150 -0.00242 -0.00097 -1.64286 D3 -0.66688 -0.00002 0.00079 -0.00132 -0.00102 -0.66791 D4 2.51535 -0.00000 0.00133 -0.00196 -0.00112 2.51424 D5 -2.70063 0.00001 -0.00011 -0.00124 -0.00081 -2.70144 D6 0.48161 0.00003 0.00044 -0.00187 -0.00091 0.48070 D7 -3.12428 -0.00010 0.00180 -0.00094 0.00083 -3.12345 D8 -1.02234 -0.00013 0.00193 -0.00063 0.00128 -1.02106 D9 1.06338 -0.00003 0.00171 -0.00035 0.00134 1.06472 D10 -0.97621 0.00002 0.00183 -0.00162 0.00068 -0.97552 D11 1.12573 -0.00001 0.00197 -0.00131 0.00113 1.12686 D12 -3.07173 0.00009 0.00175 -0.00103 0.00119 -3.07054 D13 1.02885 -0.00004 0.00253 -0.00223 -0.00014 1.02871 D14 3.13079 -0.00007 0.00266 -0.00191 0.00031 3.13110 D15 -1.06667 0.00003 0.00244 -0.00163 0.00036 -1.06631 D16 -1.49326 -0.00008 0.00631 0.00586 0.01207 -1.48119 D17 2.63245 -0.00014 0.00619 0.00639 0.01245 2.64490 D18 0.58627 -0.00018 0.00653 0.00677 0.01304 0.59932 D19 1.84239 0.00021 -0.00351 -0.01939 -0.02304 1.81935 D20 -2.29005 0.00027 -0.00404 -0.01893 -0.02310 -2.31315 D21 -0.24962 0.00013 -0.00386 -0.01926 -0.02315 -0.27276 D22 -3.10771 0.00008 0.00050 -0.00021 0.00033 -3.10738 D23 0.04996 0.00003 0.00084 -0.00084 0.00003 0.04999 D24 -0.00576 0.00003 0.00003 0.00038 0.00040 -0.00536 D25 -3.13127 -0.00001 0.00036 -0.00025 0.00010 -3.13117 D26 3.10220 0.00002 -0.00095 0.00094 0.00004 3.10223 D27 -0.05087 0.00001 -0.00139 0.00191 0.00054 -0.05033 D28 0.00090 0.00001 -0.00035 0.00027 -0.00008 0.00082 D29 3.13102 0.00000 -0.00079 0.00124 0.00042 3.13144 D30 0.00694 -0.00005 0.00042 -0.00100 -0.00057 0.00637 D31 -3.13086 -0.00007 0.00045 -0.00110 -0.00065 -3.13151 D32 3.13248 -0.00000 0.00008 -0.00037 -0.00027 3.13221 D33 -0.00532 -0.00002 0.00012 -0.00047 -0.00035 -0.00567 D34 -0.00328 0.00002 -0.00056 0.00098 0.00043 -0.00285 D35 3.14027 0.00004 -0.00057 0.00129 0.00071 3.14098 D36 3.13452 0.00004 -0.00059 0.00109 0.00050 3.13502 D37 -0.00511 0.00006 -0.00061 0.00139 0.00079 -0.00433 D38 -0.00145 0.00002 0.00024 -0.00035 -0.00011 -0.00156 D39 -3.13732 -0.00001 0.00035 -0.00069 -0.00035 -3.13767 D40 3.13818 0.00000 0.00026 -0.00065 -0.00040 3.13779 D41 0.00231 -0.00002 0.00036 -0.00099 -0.00063 0.00168 D42 0.00265 -0.00003 0.00022 -0.00029 -0.00006 0.00259 D43 -3.12739 -0.00003 0.00071 -0.00127 -0.00057 -3.12796 D44 3.13851 -0.00001 0.00011 0.00005 0.00017 3.13869 D45 0.00847 -0.00001 0.00060 -0.00093 -0.00033 0.00814 D46 -0.66922 0.00035 -0.00684 0.00767 0.00156 -0.66766 D47 1.40644 0.00038 -0.00708 0.00980 0.00294 1.40938 D48 -2.77978 0.00039 -0.00704 0.00880 0.00219 -2.77759 D49 0.50202 -0.00021 0.00401 -0.01872 -0.01482 0.48721 D50 2.57142 -0.00010 0.00433 -0.01671 -0.01268 2.55873 D51 -1.54645 -0.00006 0.00395 -0.01732 -0.01337 -1.55982 D52 -1.55993 -0.00021 0.00440 -0.02022 -0.01569 -1.57562 D53 0.50946 -0.00011 0.00472 -0.01822 -0.01356 0.49590 D54 2.67478 -0.00006 0.00434 -0.01883 -0.01425 2.66054 D55 2.53757 -0.00014 0.00378 -0.01831 -0.01453 2.52304 D56 -1.67622 -0.00004 0.00410 -0.01630 -0.01240 -1.68862 D57 0.48910 0.00001 0.00372 -0.01691 -0.01308 0.47602 D58 -0.15853 0.00016 0.00010 0.02332 0.02319 -0.13534 D59 -2.27348 0.00025 -0.00046 0.02430 0.02388 -2.24960 D60 1.92202 0.00020 -0.00018 0.02496 0.02441 1.94643 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.070053 0.001800 NO RMS Displacement 0.011108 0.001200 NO Predicted change in Energy=-9.843549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002009 -0.155647 -0.110220 2 6 0 -0.048989 -0.038465 1.416316 3 6 0 0.948137 0.664105 2.090851 4 6 0 0.947717 0.751436 3.479118 5 6 0 -0.059950 0.120262 4.193361 6 6 0 -1.061488 -0.588640 3.546001 7 6 0 -1.050705 -0.662615 2.156978 8 1 0 -1.833483 -1.201934 1.639524 9 1 0 -1.843665 -1.073288 4.114959 10 35 0 -0.071221 0.232410 6.109772 11 1 0 1.720333 1.306613 3.993998 12 1 0 1.727428 1.162163 1.526667 13 6 0 0.905087 -1.290108 -0.561407 14 1 0 0.925248 -1.323914 -1.650859 15 1 0 1.917002 -1.140441 -0.182468 16 1 0 0.527221 -2.237515 -0.176144 17 8 0 0.455979 1.052378 -0.698343 18 6 0 -0.706825 1.873359 -0.820756 19 6 0 -1.779809 0.860562 -1.212507 20 8 0 -1.319971 -0.365933 -0.631701 21 1 0 -2.767018 1.105519 -0.815676 22 1 0 -1.845780 0.737039 -2.297157 23 1 0 -0.937198 2.357493 0.134473 24 1 0 -0.510290 2.630590 -1.577509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531876 0.000000 3 C 2.532166 1.393866 0.000000 4 C 3.821062 2.423329 1.391012 0.000000 5 C 4.312861 2.781598 2.394275 1.387054 0.000000 6 C 3.832291 2.421446 2.779465 2.416026 1.387333 7 C 2.550571 1.393405 2.399986 2.782317 2.396110 8 H 2.743237 2.141938 3.379823 3.864561 3.378712 9 H 4.701140 3.402116 3.861310 3.394957 2.147637 10 Br 6.232516 4.701319 4.168595 2.868443 1.919723 11 H 4.683529 3.403554 2.151993 1.081784 2.148623 12 H 2.719024 2.146938 1.083356 2.142128 3.375135 13 C 1.518592 2.527501 3.294734 4.527203 5.052550 14 H 2.142612 3.465412 4.237114 5.533919 6.100096 15 H 2.154585 2.763256 3.059912 4.233902 4.964432 16 H 2.148107 2.775566 3.706188 4.740420 4.999645 17 O 1.418204 2.432429 2.858771 4.217055 5.006374 18 C 2.263664 3.015346 3.560709 4.741850 5.350997 19 C 2.328646 3.273331 4.288643 5.427952 5.720958 20 O 1.436591 2.432489 3.690200 4.825947 5.010515 21 H 3.123415 3.698401 4.737629 5.689455 5.778356 22 H 2.998984 4.197588 5.202490 6.416322 6.759913 23 H 2.694041 2.858785 3.201479 4.161608 4.716921 24 H 3.190377 4.037281 4.410321 5.588066 6.309318 6 7 8 9 10 6 C 0.000000 7 C 1.391032 0.000000 8 H 2.146335 1.082295 0.000000 9 H 1.081850 2.152006 2.478796 0.000000 10 Br 2.868393 4.169537 5.014581 2.970805 0.000000 11 H 3.395764 3.864085 4.946307 4.287265 2.973227 12 H 3.862780 3.383065 4.275719 4.944614 5.010433 13 C 4.607632 3.407124 3.514490 5.428725 6.912010 14 H 5.612049 4.340661 4.295591 6.401122 7.977625 15 H 4.803890 3.809017 4.170080 5.710955 6.740181 16 H 4.370027 3.227014 3.153094 5.038858 6.780221 17 O 4.796884 3.655702 3.973560 5.742360 6.877552 18 C 5.025514 3.926362 4.096311 5.859729 7.150450 19 C 5.025890 3.768964 3.520064 5.667958 7.545172 20 O 4.191611 2.817314 2.474077 4.827566 6.882213 21 H 4.980285 3.861179 3.496260 5.469090 7.482746 22 H 6.042767 4.736085 4.388306 6.662772 8.606984 23 H 4.509288 3.636546 3.967118 5.332562 6.400789 24 H 6.075986 5.008357 5.175749 6.921040 8.064635 11 12 13 14 15 11 H 0.000000 12 H 2.471566 0.000000 13 C 5.306534 3.324144 0.000000 14 H 6.278236 4.113483 1.090163 0.000000 15 H 4.844545 2.873859 1.090856 1.781407 0.000000 16 H 5.601289 3.987213 1.090317 1.779854 1.770622 17 O 4.866342 2.565015 2.389077 2.602741 2.684989 18 C 5.421638 3.455688 3.559922 3.684465 4.046586 19 C 6.289487 4.460353 3.501140 3.504486 4.327979 20 O 5.782555 4.034881 2.410378 2.645263 3.358521 21 H 6.581012 5.068513 4.391815 4.498056 5.233099 22 H 7.253979 5.250731 3.832678 3.513378 4.706949 23 H 4.802370 3.235313 4.145269 4.495428 4.525754 24 H 6.145753 4.098727 4.290411 4.207642 4.696653 16 17 18 19 20 16 H 0.000000 17 O 3.331840 0.000000 18 C 4.340239 1.428673 0.000000 19 C 3.999314 2.302153 1.526604 0.000000 20 O 2.668795 2.273773 2.329403 1.432856 0.000000 21 H 4.736759 3.225570 2.198636 1.091815 2.071947 22 H 4.356352 2.820238 2.183621 1.093652 2.065615 23 H 4.832712 2.082751 1.095409 2.182922 2.854924 24 H 5.170947 2.048747 1.088439 2.208598 3.244886 21 22 23 24 21 H 0.000000 22 H 1.783043 0.000000 23 H 2.412150 3.060101 0.000000 24 H 2.828260 2.426306 1.785417 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484429 0.290325 -0.470598 2 6 0 -0.967555 0.167068 -0.295826 3 6 0 -0.249702 1.212404 0.282814 4 6 0 1.133151 1.143002 0.416292 5 6 0 1.798425 0.015976 -0.043207 6 6 0 1.107567 -1.036208 -0.626576 7 6 0 -0.275725 -0.954630 -0.748312 8 1 0 -0.827522 -1.774229 -1.190059 9 1 0 1.638349 -1.911138 -0.977528 10 35 0 3.706902 -0.091585 0.134226 11 1 0 1.681340 1.954957 0.875066 12 1 0 -0.776240 2.086101 0.647602 13 6 0 -2.849225 1.048462 -1.734827 14 1 0 -3.934060 1.127442 -1.807981 15 1 0 -2.411397 2.047409 -1.715410 16 1 0 -2.464643 0.518274 -2.606485 17 8 0 -3.073209 0.944525 0.641455 18 6 0 -3.289090 -0.081059 1.612373 19 6 0 -3.721735 -1.261874 0.746917 20 8 0 -3.082411 -1.015255 -0.511463 21 1 0 -3.393988 -2.225969 1.140825 22 1 0 -4.804921 -1.280999 0.597188 23 1 0 -2.362743 -0.296107 2.156025 24 1 0 -4.050891 0.264771 2.308619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7876385 0.2352526 0.2332726 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1059.8239160383 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.76D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.30D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999898 -0.014276 -0.000388 -0.000288 Ang= -1.64 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42396248 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001809082 -0.001617215 -0.000082515 2 6 0.000338334 0.000181584 -0.000048564 3 6 0.000355582 0.000344232 0.000666189 4 6 0.000097473 0.000076633 -0.000377236 5 6 -0.000369627 -0.000289889 0.000141038 6 6 -0.000031667 0.000064286 0.000474872 7 6 0.000410788 0.000178018 -0.000911326 8 1 -0.000144725 -0.000112180 0.000263863 9 1 0.000007967 0.000002736 -0.000091582 10 35 0.000008538 0.000029801 -0.000053949 11 1 0.000009364 -0.000099277 0.000016718 12 1 -0.000219919 -0.000133048 0.000030653 13 6 0.000123320 0.000053794 0.000010422 14 1 0.000028179 -0.000056420 0.000003349 15 1 -0.000018539 -0.000002646 -0.000199686 16 1 -0.000004834 -0.000018508 -0.000060131 17 8 -0.000323916 0.001366821 0.000454158 18 6 0.000876434 -0.000270344 -0.000171127 19 6 -0.000538183 -0.000199096 -0.000226803 20 8 0.001257333 0.000398114 0.000290522 21 1 0.000126043 0.000043300 0.000156311 22 1 -0.000133478 -0.000024718 0.000106651 23 1 0.000007441 0.000228845 -0.000224388 24 1 -0.000052825 -0.000144824 -0.000167437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001809082 RMS 0.000443055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001093829 RMS 0.000227060 Search for a local minimum. Step number 13 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.44D-05 DEPred=-9.84D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 2.4000D+00 2.2402D-01 Trust test= 1.46D+00 RLast= 7.47D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00093 0.00222 0.00249 0.01518 0.01945 Eigenvalues --- 0.02675 0.02817 0.02836 0.02853 0.02861 Eigenvalues --- 0.02867 0.02872 0.02905 0.04869 0.05202 Eigenvalues --- 0.05570 0.05682 0.05715 0.06042 0.06095 Eigenvalues --- 0.08561 0.09886 0.10651 0.11090 0.11266 Eigenvalues --- 0.12124 0.15435 0.15813 0.15982 0.15996 Eigenvalues --- 0.16023 0.16131 0.16171 0.16325 0.19005 Eigenvalues --- 0.20152 0.22029 0.22275 0.23024 0.24169 Eigenvalues --- 0.24988 0.26753 0.28515 0.28815 0.31137 Eigenvalues --- 0.31725 0.31815 0.31963 0.32103 0.32179 Eigenvalues --- 0.32347 0.32579 0.33194 0.33308 0.33854 Eigenvalues --- 0.34796 0.38097 0.38847 0.41730 0.43682 Eigenvalues --- 0.50594 0.51134 0.55395 0.56584 0.56848 Eigenvalues --- 0.58747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.00935410D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.18008 0.00000 -1.08176 -1.11870 1.02038 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01547264 RMS(Int)= 0.00039156 Iteration 2 RMS(Cart)= 0.00021004 RMS(Int)= 0.00035341 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00035341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89483 0.00011 0.00084 -0.00043 0.00042 2.89524 R2 2.86972 0.00017 0.00044 0.00063 0.00107 2.87079 R3 2.68002 0.00092 0.00122 0.00204 0.00354 2.68356 R4 2.71476 -0.00109 -0.00496 -0.00191 -0.00634 2.70842 R5 2.63402 0.00036 0.00161 0.00002 0.00163 2.63566 R6 2.63315 -0.00024 -0.00170 -0.00005 -0.00175 2.63140 R7 2.62863 -0.00015 -0.00100 -0.00028 -0.00128 2.62735 R8 2.04725 -0.00024 -0.00022 0.00009 -0.00013 2.04712 R9 2.62115 0.00029 0.00074 0.00029 0.00103 2.62219 R10 2.04428 -0.00004 0.00019 -0.00007 0.00012 2.04439 R11 2.62168 -0.00027 -0.00137 -0.00018 -0.00156 2.62012 R12 3.62775 -0.00005 0.00042 -0.00009 0.00033 3.62808 R13 2.62867 0.00025 0.00054 0.00040 0.00094 2.62961 R14 2.04440 -0.00006 0.00015 -0.00008 0.00007 2.04447 R15 2.04524 0.00003 0.00055 -0.00003 0.00052 2.04576 R16 2.06011 -0.00000 -0.00013 0.00019 0.00006 2.06017 R17 2.06142 -0.00009 0.00021 -0.00026 -0.00005 2.06137 R18 2.06040 -0.00000 0.00031 -0.00005 0.00027 2.06067 R19 2.69980 -0.00060 -0.00047 -0.00036 -0.00113 2.69867 R20 2.88486 0.00033 0.00292 0.00053 0.00294 2.88780 R21 2.07002 -0.00010 -0.00013 -0.00033 -0.00045 2.06957 R22 2.05685 0.00001 0.00038 0.00023 0.00061 2.05746 R23 2.70771 0.00010 0.00066 0.00012 0.00081 2.70852 R24 2.06323 -0.00005 0.00063 -0.00009 0.00054 2.06377 R25 2.06670 -0.00010 -0.00061 -0.00022 -0.00084 2.06587 A1 1.95306 0.00006 -0.00028 0.00006 0.00009 1.95314 A2 1.93772 0.00014 -0.00063 -0.00036 -0.00128 1.93644 A3 1.92016 -0.00007 0.00185 0.00039 0.00199 1.92214 A4 1.89945 -0.00011 0.00002 -0.00061 -0.00091 1.89854 A5 1.90714 0.00007 -0.00031 0.00043 -0.00027 1.90686 A6 1.84286 -0.00010 -0.00068 0.00010 0.00039 1.84325 A7 2.09092 0.00101 0.00102 0.00025 0.00128 2.09219 A8 2.11690 -0.00090 -0.00077 -0.00039 -0.00115 2.11575 A9 2.07467 -0.00012 -0.00018 0.00012 -0.00005 2.07462 A10 2.11111 -0.00006 -0.00024 -0.00012 -0.00036 2.11075 A11 2.08782 -0.00008 0.00028 -0.00047 -0.00019 2.08763 A12 2.08415 0.00014 -0.00002 0.00058 0.00056 2.08471 A13 2.07781 0.00010 -0.00002 0.00014 0.00012 2.07793 A14 2.10252 -0.00002 0.00049 0.00000 0.00050 2.10302 A15 2.10285 -0.00009 -0.00048 -0.00014 -0.00061 2.10224 A16 2.11379 -0.00005 0.00018 0.00002 0.00020 2.11399 A17 2.08487 -0.00002 -0.00031 -0.00021 -0.00053 2.08434 A18 2.08453 0.00007 0.00013 0.00019 0.00033 2.08485 A19 2.08005 -0.00005 -0.00016 -0.00015 -0.00031 2.07974 A20 2.10070 0.00010 0.00041 0.00026 0.00068 2.10138 A21 2.10242 -0.00005 -0.00025 -0.00011 -0.00036 2.10206 A22 2.10893 0.00018 0.00042 -0.00001 0.00041 2.10933 A23 2.08176 0.00024 -0.00023 0.00070 0.00047 2.08223 A24 2.09245 -0.00041 -0.00017 -0.00069 -0.00086 2.09159 A25 1.90824 0.00003 -0.00029 0.00036 0.00007 1.90831 A26 1.92404 0.00012 0.00191 -0.00078 0.00113 1.92517 A27 1.91564 0.00003 -0.00103 0.00076 -0.00027 1.91537 A28 1.91161 -0.00012 -0.00013 -0.00038 -0.00051 1.91109 A29 1.90984 -0.00007 -0.00019 -0.00016 -0.00035 1.90948 A30 1.89437 -0.00000 -0.00028 0.00021 -0.00007 1.89430 A31 1.83846 0.00016 -0.00194 0.00572 0.00539 1.84385 A32 1.78524 -0.00004 0.00404 0.00165 0.00596 1.79121 A33 1.92882 0.00000 -0.00014 0.00014 -0.00008 1.92874 A34 1.88851 0.00011 -0.00114 0.00048 -0.00078 1.88773 A35 1.94892 -0.00004 0.00170 -0.00143 0.00044 1.94936 A36 1.99330 -0.00001 -0.00333 -0.00021 -0.00383 1.98947 A37 1.91430 -0.00002 -0.00088 -0.00042 -0.00127 1.91303 A38 1.81141 -0.00008 0.00054 0.00143 0.00288 1.81429 A39 1.97513 -0.00006 -0.00322 -0.00049 -0.00377 1.97136 A40 1.95178 0.00008 0.00394 -0.00034 0.00329 1.95506 A41 1.91229 0.00015 0.00251 -0.00034 0.00181 1.91410 A42 1.90148 -0.00011 -0.00345 -0.00036 -0.00407 1.89742 A43 1.90844 0.00001 -0.00034 0.00014 -0.00011 1.90833 A44 1.89354 0.00033 -0.00203 0.00284 0.00357 1.89711 D1 1.45819 -0.00006 -0.00886 0.01177 0.00293 1.46112 D2 -1.64286 -0.00003 -0.01135 0.01227 0.00095 -1.64191 D3 -0.66791 -0.00007 -0.00825 0.01277 0.00495 -0.66296 D4 2.51424 -0.00004 -0.01073 0.01327 0.00297 2.51720 D5 -2.70144 0.00002 -0.00815 0.01262 0.00403 -2.69741 D6 0.48070 0.00005 -0.01063 0.01312 0.00204 0.48275 D7 -3.12345 -0.00007 -0.00094 -0.00073 -0.00166 -3.12510 D8 -1.02106 -0.00012 -0.00010 -0.00146 -0.00154 -1.02260 D9 1.06472 -0.00003 0.00011 -0.00122 -0.00110 1.06362 D10 -0.97552 0.00007 -0.00189 -0.00157 -0.00386 -0.97939 D11 1.12686 0.00002 -0.00104 -0.00231 -0.00375 1.12311 D12 -3.07054 0.00011 -0.00084 -0.00206 -0.00330 -3.07385 D13 1.02871 -0.00007 -0.00287 -0.00155 -0.00404 1.02467 D14 3.13110 -0.00012 -0.00203 -0.00229 -0.00393 3.12717 D15 -1.06631 -0.00003 -0.00182 -0.00204 -0.00348 -1.06979 D16 -1.48119 -0.00016 0.00456 -0.01397 -0.00937 -1.49057 D17 2.64490 -0.00026 0.00531 -0.01339 -0.00800 2.63690 D18 0.59932 -0.00023 0.00604 -0.01364 -0.00745 0.59187 D19 1.81935 0.00025 -0.02400 0.00741 -0.01652 1.80283 D20 -2.31315 0.00032 -0.02338 0.00802 -0.01529 -2.32843 D21 -0.27276 0.00017 -0.02381 0.00758 -0.01627 -0.28904 D22 -3.10738 0.00007 -0.00248 0.00072 -0.00179 -3.10917 D23 0.04999 0.00003 -0.00344 0.00090 -0.00256 0.04743 D24 -0.00536 0.00002 -0.00010 0.00022 0.00012 -0.00524 D25 -3.13117 -0.00002 -0.00106 0.00040 -0.00065 -3.13182 D26 3.10223 0.00001 0.00378 -0.00052 0.00323 3.10546 D27 -0.05033 0.00000 0.00622 -0.00060 0.00560 -0.04473 D28 0.00082 0.00001 0.00126 -0.00003 0.00123 0.00206 D29 3.13144 0.00001 0.00370 -0.00011 0.00361 3.13505 D30 0.00637 -0.00004 -0.00161 -0.00011 -0.00172 0.00464 D31 -3.13151 -0.00006 -0.00130 -0.00068 -0.00198 -3.13349 D32 3.13221 0.00000 -0.00065 -0.00030 -0.00096 3.13125 D33 -0.00567 -0.00002 -0.00033 -0.00088 -0.00122 -0.00689 D34 -0.00285 0.00002 0.00222 -0.00020 0.00202 -0.00083 D35 3.14098 0.00002 0.00312 -0.00063 0.00249 -3.13971 D36 3.13502 0.00004 0.00191 0.00038 0.00228 3.13730 D37 -0.00433 0.00005 0.00281 -0.00006 0.00275 -0.00158 D38 -0.00156 0.00002 -0.00110 0.00038 -0.00071 -0.00227 D39 -3.13767 -0.00000 -0.00156 0.00009 -0.00147 -3.13914 D40 3.13779 0.00001 -0.00200 0.00082 -0.00118 3.13661 D41 0.00168 -0.00001 -0.00247 0.00052 -0.00195 -0.00026 D42 0.00259 -0.00003 -0.00067 -0.00027 -0.00095 0.00164 D43 -3.12796 -0.00003 -0.00316 -0.00019 -0.00334 -3.13131 D44 3.13869 -0.00001 -0.00020 0.00003 -0.00018 3.13851 D45 0.00814 -0.00001 -0.00269 0.00011 -0.00257 0.00556 D46 -0.66766 0.00040 0.01323 0.01437 0.02708 -0.64058 D47 1.40938 0.00033 0.01735 0.01368 0.03084 1.44023 D48 -2.77759 0.00038 0.01548 0.01355 0.02876 -2.74883 D49 0.48721 -0.00025 -0.02587 -0.01034 -0.03610 0.45111 D50 2.55873 -0.00014 -0.02420 -0.01011 -0.03408 2.52466 D51 -1.55982 -0.00011 -0.02402 -0.01058 -0.03455 -1.59437 D52 -1.57562 -0.00020 -0.02876 -0.01078 -0.03961 -1.61523 D53 0.49590 -0.00010 -0.02708 -0.01056 -0.03759 0.45831 D54 2.66054 -0.00007 -0.02690 -0.01102 -0.03807 2.62247 D55 2.52304 -0.00014 -0.02631 -0.00886 -0.03519 2.48786 D56 -1.68862 -0.00004 -0.02463 -0.00864 -0.03317 -1.72178 D57 0.47602 -0.00000 -0.02446 -0.00910 -0.03364 0.44238 D58 -0.13534 0.00016 0.03038 0.00184 0.03246 -0.10288 D59 -2.24960 0.00019 0.03252 0.00178 0.03435 -2.21525 D60 1.94643 0.00015 0.03355 0.00203 0.03586 1.98229 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.085861 0.001800 NO RMS Displacement 0.015488 0.001200 NO Predicted change in Energy=-1.857050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004434 -0.157137 -0.110667 2 6 0 -0.047373 -0.041212 1.416159 3 6 0 0.946563 0.665015 2.093366 4 6 0 0.942401 0.751875 3.480976 5 6 0 -0.066436 0.118668 4.192828 6 6 0 -1.063403 -0.593307 3.543555 7 6 0 -1.048022 -0.668187 2.154128 8 1 0 -1.826432 -1.213139 1.635414 9 1 0 -1.845716 -1.080649 4.110092 10 35 0 -0.084163 0.234361 6.109153 11 1 0 1.712735 1.307844 3.998541 12 1 0 1.725710 1.165012 1.530831 13 6 0 0.909324 -1.290594 -0.562654 14 1 0 0.928659 -1.324560 -1.652148 15 1 0 1.921624 -1.140328 -0.185059 16 1 0 0.532749 -2.238617 -0.177244 17 8 0 0.460558 1.053342 -0.696596 18 6 0 -0.698831 1.875857 -0.833279 19 6 0 -1.785119 0.864346 -1.196727 20 8 0 -1.313114 -0.366649 -0.634434 21 1 0 -2.759082 1.113713 -0.770240 22 1 0 -1.884498 0.740565 -2.278352 23 1 0 -0.920424 2.386425 0.109914 24 1 0 -0.502376 2.612785 -1.610287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532096 0.000000 3 C 2.534028 1.394731 0.000000 4 C 3.821778 2.423244 1.390333 0.000000 5 C 4.312906 2.781334 2.394244 1.387601 0.000000 6 C 3.831952 2.421351 2.779638 2.415922 1.386509 7 C 2.549143 1.392478 2.399893 2.781885 2.395610 8 H 2.741534 2.141620 3.380337 3.864429 3.378115 9 H 4.700078 3.401726 3.861521 3.395220 2.147333 10 Br 6.232758 4.701221 4.168261 2.868617 1.919896 11 H 4.685088 3.403914 2.151731 1.081846 2.148800 12 H 2.721284 2.147545 1.083288 2.141803 3.375330 13 C 1.519158 2.528226 3.298520 4.530311 5.054972 14 H 2.143183 3.466141 4.241180 5.537214 6.102202 15 H 2.155879 2.765665 3.066141 4.240179 4.970246 16 H 2.148513 2.775620 3.709176 4.742725 5.001335 17 O 1.420079 2.433060 2.858476 4.216061 5.005778 18 C 2.269321 3.026470 3.569133 4.750766 5.361845 19 C 2.329261 3.266033 4.280949 5.415988 5.705893 20 O 1.433234 2.431654 3.689358 4.824422 5.009211 21 H 3.112414 3.669817 4.704612 5.648428 5.733455 22 H 3.012107 4.199478 5.208889 6.415711 6.750428 23 H 2.715461 2.891698 3.222262 4.184009 4.747863 24 H 3.190327 4.050939 4.428349 5.609931 6.331414 6 7 8 9 10 6 C 0.000000 7 C 1.391528 0.000000 8 H 2.146486 1.082570 0.000000 9 H 1.081887 2.152263 2.478297 0.000000 10 Br 2.868142 4.169633 5.014488 2.971290 0.000000 11 H 3.395340 3.863721 4.946254 4.287180 2.972522 12 H 3.862887 3.382707 4.276009 4.944761 5.010267 13 C 4.608558 3.405804 3.510251 5.428524 6.915599 14 H 5.612341 4.338875 4.290805 6.400005 7.980842 15 H 4.807513 3.809660 4.167415 5.713557 6.747595 16 H 4.370251 3.224963 3.146915 5.037781 6.783435 17 O 4.797165 3.655969 3.975618 5.742566 6.876458 18 C 5.038487 3.939377 4.111912 5.873090 7.160285 19 C 5.011577 3.757685 3.512645 5.652345 7.527683 20 O 4.191577 2.817317 2.476338 4.827420 6.880951 21 H 4.939440 3.828162 3.474370 5.428361 7.433337 22 H 6.028931 4.725584 4.374688 6.643082 8.593467 23 H 4.548531 3.677736 4.013086 5.373843 6.428186 24 H 6.095561 5.023278 5.188969 6.940371 8.088359 11 12 13 14 15 11 H 0.000000 12 H 2.471874 0.000000 13 C 5.310542 3.328539 0.000000 14 H 6.282883 4.118813 1.090195 0.000000 15 H 4.851771 2.880495 1.090830 1.781088 0.000000 16 H 5.604190 3.990661 1.090457 1.779771 1.770671 17 O 4.865906 2.564081 2.390265 2.605113 2.684878 18 C 5.429989 3.460161 3.561715 3.682654 4.047758 19 C 6.278733 4.455995 3.507967 3.516149 4.333836 20 O 5.781362 4.033461 2.407915 2.641758 3.356196 21 H 6.540345 5.040924 4.391012 4.508034 5.228016 22 H 7.256809 5.265323 3.856768 3.545521 4.733518 23 H 4.818536 3.242357 4.161826 4.505040 4.538968 24 H 6.169971 4.114248 4.280981 4.189547 4.689660 16 17 18 19 20 16 H 0.000000 17 O 3.333457 0.000000 18 C 4.344660 1.428075 0.000000 19 C 4.005026 2.308444 1.528159 0.000000 20 O 2.668426 2.272917 2.333606 1.433287 0.000000 21 H 4.735600 3.221048 2.197606 1.092099 2.073822 22 H 4.374158 2.845886 2.186991 1.093211 2.062733 23 H 4.856458 2.081990 1.095169 2.184430 2.878832 24 H 5.163448 2.047910 1.088761 2.207600 3.238304 21 22 23 24 21 H 0.000000 22 H 1.782845 0.000000 23 H 2.403150 3.056486 0.000000 24 H 2.836480 2.421112 1.784683 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485175 0.290895 -0.471063 2 6 0 -0.967657 0.169848 -0.298415 3 6 0 -0.249830 1.212142 0.287778 4 6 0 1.132374 1.142019 0.420517 5 6 0 1.797898 0.016990 -0.045126 6 6 0 1.107907 -1.030665 -0.635667 7 6 0 -0.275735 -0.947692 -0.758136 8 1 0 -0.826491 -1.763505 -1.208775 9 1 0 1.638396 -1.903387 -0.992623 10 35 0 3.706142 -0.092285 0.135603 11 1 0 1.681219 1.951433 0.883128 12 1 0 -0.776834 2.083257 0.657829 13 6 0 -2.853072 1.054530 -1.731759 14 1 0 -3.938217 1.130203 -1.804278 15 1 0 -2.419080 2.055041 -1.708494 16 1 0 -2.467252 0.529565 -2.606203 17 8 0 -3.072916 0.942041 0.645715 18 6 0 -3.299920 -0.083103 1.613675 19 6 0 -3.702519 -1.276517 0.748259 20 8 0 -3.081923 -1.011416 -0.516214 21 1 0 -3.341920 -2.229126 1.142195 22 1 0 -4.784698 -1.331078 0.603269 23 1 0 -2.384977 -0.284723 2.180795 24 1 0 -4.082027 0.256615 2.290653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7822927 0.2353136 0.2333797 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1059.6647202872 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.77D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.25D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.002029 0.000006 -0.000316 Ang= -0.24 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42402916 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877847 -0.000553250 0.000045270 2 6 0.000831566 0.000798525 -0.000183179 3 6 0.000032271 0.000010401 0.000091877 4 6 -0.000026554 0.000026626 0.000085574 5 6 0.000078526 0.000047712 0.000316721 6 6 -0.000309586 -0.000192186 0.000100391 7 6 -0.000038396 -0.000277636 -0.000484549 8 1 -0.000096959 0.000097680 0.000300444 9 1 0.000033601 0.000037080 -0.000081144 10 35 0.000021795 -0.000014597 -0.000086177 11 1 -0.000044245 -0.000052744 -0.000035436 12 1 -0.000203875 -0.000111479 0.000011856 13 6 -0.000030718 0.000037695 0.000030549 14 1 -0.000011215 -0.000004522 0.000028139 15 1 -0.000084201 0.000081596 -0.000108257 16 1 0.000023083 0.000033605 -0.000071538 17 8 -0.000318905 0.000518815 -0.000096069 18 6 0.000851896 -0.000347031 0.000171581 19 6 -0.000238471 -0.000523083 -0.000052506 20 8 0.000425178 0.000315440 -0.000014481 21 1 0.000174374 -0.000051456 0.000042073 22 1 -0.000118899 0.000083007 0.000013873 23 1 -0.000066914 0.000192799 -0.000059613 24 1 -0.000005504 -0.000152998 0.000034599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000877847 RMS 0.000269852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000825815 RMS 0.000154488 Search for a local minimum. Step number 14 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -6.67D-05 DEPred=-1.86D-05 R= 3.59D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.4000D+00 4.1448D-01 Trust test= 3.59D+00 RLast= 1.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00075 0.00221 0.00247 0.01000 0.01875 Eigenvalues --- 0.02761 0.02830 0.02834 0.02852 0.02862 Eigenvalues --- 0.02868 0.02889 0.02908 0.04785 0.05142 Eigenvalues --- 0.05555 0.05685 0.05710 0.06036 0.06098 Eigenvalues --- 0.08589 0.09901 0.10462 0.11103 0.11269 Eigenvalues --- 0.12205 0.15361 0.15678 0.15965 0.16002 Eigenvalues --- 0.16031 0.16088 0.16154 0.16437 0.18991 Eigenvalues --- 0.20266 0.21987 0.22177 0.23045 0.24194 Eigenvalues --- 0.24868 0.25772 0.28589 0.28782 0.31065 Eigenvalues --- 0.31694 0.31816 0.31959 0.32118 0.32172 Eigenvalues --- 0.32348 0.32552 0.33194 0.33277 0.33838 Eigenvalues --- 0.34278 0.37091 0.38485 0.40683 0.44250 Eigenvalues --- 0.50629 0.51206 0.56220 0.56729 0.56830 Eigenvalues --- 0.59947 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.39721662D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.57873 0.92132 -1.22874 -0.27131 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02676366 RMS(Int)= 0.00059094 Iteration 2 RMS(Cart)= 0.00072769 RMS(Int)= 0.00025498 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00025498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89524 0.00005 0.00137 0.00001 0.00138 2.89662 R2 2.87079 -0.00014 0.00038 -0.00108 -0.00069 2.87010 R3 2.68356 0.00014 0.00073 -0.00029 0.00056 2.68412 R4 2.70842 -0.00048 -0.00640 -0.00020 -0.00668 2.70174 R5 2.63566 -0.00011 0.00193 -0.00105 0.00089 2.63654 R6 2.63140 0.00030 -0.00206 0.00131 -0.00075 2.63065 R7 2.62735 0.00019 -0.00133 0.00060 -0.00074 2.62661 R8 2.04712 -0.00020 -0.00001 -0.00031 -0.00032 2.04680 R9 2.62219 0.00009 0.00105 -0.00007 0.00098 2.62317 R10 2.04439 -0.00008 0.00020 -0.00029 -0.00009 2.04430 R11 2.62012 0.00015 -0.00162 0.00080 -0.00082 2.61930 R12 3.62808 -0.00009 0.00032 -0.00061 -0.00029 3.62779 R13 2.62961 0.00010 0.00081 0.00015 0.00096 2.63057 R14 2.04447 -0.00008 0.00014 -0.00028 -0.00013 2.04434 R15 2.04576 -0.00012 0.00067 -0.00075 -0.00008 2.04568 R16 2.06017 -0.00003 -0.00013 0.00003 -0.00010 2.06007 R17 2.06137 -0.00010 0.00009 -0.00049 -0.00040 2.06097 R18 2.06067 -0.00006 0.00027 -0.00031 -0.00003 2.06063 R19 2.69867 -0.00068 -0.00075 -0.00152 -0.00210 2.69658 R20 2.88780 0.00029 0.00485 0.00097 0.00579 2.89359 R21 2.06957 0.00005 -0.00042 0.00026 -0.00016 2.06941 R22 2.05746 -0.00013 0.00048 -0.00056 -0.00008 2.05738 R23 2.70852 -0.00037 0.00166 -0.00118 0.00029 2.70881 R24 2.06377 -0.00015 0.00099 -0.00064 0.00034 2.06411 R25 2.06587 -0.00001 -0.00121 0.00011 -0.00110 2.06477 A1 1.95314 0.00017 -0.00052 0.00078 0.00013 1.95327 A2 1.93644 0.00006 -0.00123 0.00050 -0.00058 1.93586 A3 1.92214 -0.00006 0.00381 0.00084 0.00471 1.92686 A4 1.89854 -0.00019 0.00072 -0.00143 -0.00059 1.89795 A5 1.90686 -0.00008 -0.00142 -0.00115 -0.00236 1.90450 A6 1.84325 0.00010 -0.00145 0.00038 -0.00150 1.84175 A7 2.09219 0.00083 0.00137 0.00195 0.00331 2.09550 A8 2.11575 -0.00073 -0.00122 -0.00163 -0.00285 2.11290 A9 2.07462 -0.00010 -0.00007 -0.00043 -0.00050 2.07412 A10 2.11075 0.00001 -0.00035 0.00020 -0.00016 2.11059 A11 2.08763 -0.00012 0.00010 -0.00082 -0.00072 2.08691 A12 2.08471 0.00011 0.00026 0.00063 0.00089 2.08559 A13 2.07793 0.00012 -0.00000 0.00055 0.00055 2.07847 A14 2.10302 -0.00006 0.00060 -0.00050 0.00010 2.10312 A15 2.10224 -0.00006 -0.00060 -0.00005 -0.00065 2.10159 A16 2.11399 -0.00009 0.00025 -0.00054 -0.00029 2.11369 A17 2.08434 0.00002 -0.00049 0.00017 -0.00032 2.08402 A18 2.08485 0.00007 0.00024 0.00037 0.00061 2.08546 A19 2.07974 -0.00005 -0.00026 -0.00011 -0.00037 2.07937 A20 2.10138 0.00007 0.00061 0.00019 0.00080 2.10217 A21 2.10206 -0.00002 -0.00034 -0.00008 -0.00042 2.10163 A22 2.10933 0.00012 0.00044 0.00034 0.00077 2.11011 A23 2.08223 0.00023 -0.00023 0.00147 0.00124 2.08347 A24 2.09159 -0.00035 -0.00018 -0.00182 -0.00201 2.08958 A25 1.90831 -0.00002 -0.00045 -0.00025 -0.00070 1.90762 A26 1.92517 -0.00007 0.00171 -0.00188 -0.00017 1.92500 A27 1.91537 0.00008 -0.00094 0.00142 0.00047 1.91584 A28 1.91109 -0.00000 0.00025 -0.00023 0.00002 1.91111 A29 1.90948 -0.00003 -0.00023 -0.00000 -0.00023 1.90925 A30 1.89430 0.00005 -0.00035 0.00096 0.00061 1.89491 A31 1.84385 -0.00009 -0.00073 -0.00025 -0.00168 1.84217 A32 1.79121 0.00005 0.00626 -0.00010 0.00537 1.79658 A33 1.92874 0.00005 -0.00064 0.00130 0.00091 1.92965 A34 1.88773 -0.00003 -0.00067 -0.00037 -0.00078 1.88695 A35 1.94936 -0.00000 0.00109 -0.00061 0.00046 1.94982 A36 1.98947 -0.00003 -0.00414 0.00032 -0.00349 1.98598 A37 1.91303 -0.00002 -0.00146 -0.00044 -0.00198 1.91104 A38 1.81429 -0.00009 0.00388 -0.00011 0.00248 1.81677 A39 1.97136 0.00002 -0.00583 0.00031 -0.00528 1.96608 A40 1.95506 0.00001 0.00474 -0.00058 0.00448 1.95954 A41 1.91410 0.00002 0.00478 -0.00129 0.00393 1.91803 A42 1.89742 0.00007 -0.00690 0.00187 -0.00461 1.89281 A43 1.90833 -0.00001 -0.00059 -0.00015 -0.00085 1.90748 A44 1.89711 0.00004 0.00082 -0.00027 -0.00135 1.89576 D1 1.46112 -0.00007 -0.00249 -0.00671 -0.00922 1.45190 D2 -1.64191 -0.00002 -0.00470 -0.00339 -0.00812 -1.65003 D3 -0.66296 0.00002 -0.00218 -0.00577 -0.00814 -0.67110 D4 2.51720 0.00007 -0.00439 -0.00246 -0.00704 2.51017 D5 -2.69741 -0.00010 -0.00199 -0.00705 -0.00883 -2.70625 D6 0.48275 -0.00005 -0.00420 -0.00374 -0.00773 0.47501 D7 -3.12510 -0.00002 0.00268 -0.00254 0.00013 -3.12497 D8 -1.02260 -0.00008 0.00378 -0.00415 -0.00039 -1.02299 D9 1.06362 -0.00002 0.00382 -0.00325 0.00055 1.06417 D10 -0.97939 0.00003 0.00128 -0.00238 -0.00093 -0.98032 D11 1.12311 -0.00003 0.00238 -0.00400 -0.00145 1.12166 D12 -3.07385 0.00003 0.00242 -0.00309 -0.00051 -3.07436 D13 1.02467 -0.00000 -0.00081 -0.00332 -0.00429 1.02038 D14 3.12717 -0.00006 0.00028 -0.00494 -0.00481 3.12236 D15 -1.06979 0.00000 0.00032 -0.00403 -0.00386 -1.07366 D16 -1.49057 0.00004 0.01900 -0.00122 0.01768 -1.47288 D17 2.63690 -0.00008 0.01997 -0.00156 0.01830 2.65520 D18 0.59187 0.00006 0.02204 0.00028 0.02212 0.61399 D19 1.80283 0.00007 -0.05523 0.00163 -0.05369 1.74914 D20 -2.32843 0.00019 -0.05432 0.00239 -0.05200 -2.38043 D21 -0.28904 -0.00003 -0.05495 0.00036 -0.05463 -0.34367 D22 -3.10917 0.00008 -0.00181 0.00346 0.00165 -3.10753 D23 0.04743 0.00006 -0.00268 0.00362 0.00093 0.04837 D24 -0.00524 0.00002 0.00032 0.00020 0.00051 -0.00473 D25 -3.13182 -0.00000 -0.00055 0.00036 -0.00020 -3.13202 D26 3.10546 -0.00004 0.00310 -0.00387 -0.00077 3.10469 D27 -0.04473 -0.00009 0.00598 -0.00647 -0.00049 -0.04522 D28 0.00206 -0.00001 0.00088 -0.00065 0.00023 0.00229 D29 3.13505 -0.00006 0.00375 -0.00324 0.00051 3.13556 D30 0.00464 -0.00000 -0.00177 0.00099 -0.00078 0.00386 D31 -3.13349 -0.00002 -0.00190 0.00012 -0.00179 -3.13528 D32 3.13125 0.00002 -0.00091 0.00082 -0.00008 3.13116 D33 -0.00689 -0.00000 -0.00104 -0.00006 -0.00109 -0.00798 D34 -0.00083 -0.00002 0.00207 -0.00176 0.00031 -0.00052 D35 -3.13971 -0.00002 0.00267 -0.00194 0.00073 -3.13898 D36 3.13730 0.00000 0.00221 -0.00089 0.00132 3.13862 D37 -0.00158 0.00000 0.00280 -0.00107 0.00174 0.00016 D38 -0.00227 0.00003 -0.00091 0.00133 0.00041 -0.00186 D39 -3.13914 0.00003 -0.00173 0.00161 -0.00012 -3.13926 D40 3.13661 0.00003 -0.00151 0.00150 -0.00000 3.13660 D41 -0.00026 0.00002 -0.00233 0.00179 -0.00054 -0.00080 D42 0.00164 -0.00001 -0.00059 -0.00010 -0.00069 0.00095 D43 -3.13131 0.00003 -0.00348 0.00249 -0.00099 -3.13229 D44 3.13851 -0.00001 0.00023 -0.00038 -0.00015 3.13836 D45 0.00556 0.00003 -0.00266 0.00221 -0.00045 0.00511 D46 -0.64058 0.00007 0.01757 -0.00041 0.01753 -0.62305 D47 1.44023 0.00011 0.02199 -0.00057 0.02149 1.46172 D48 -2.74883 0.00009 0.01940 -0.00056 0.01912 -2.72971 D49 0.45111 0.00000 -0.04899 0.00080 -0.04816 0.40295 D50 2.52466 -0.00002 -0.04382 -0.00065 -0.04462 2.48003 D51 -1.59437 -0.00002 -0.04538 -0.00107 -0.04634 -1.64071 D52 -1.61523 -0.00008 -0.05230 -0.00038 -0.05254 -1.66777 D53 0.45831 -0.00010 -0.04713 -0.00183 -0.04901 0.40931 D54 2.62247 -0.00010 -0.04869 -0.00225 -0.05073 2.57175 D55 2.48786 -0.00001 -0.04791 0.00046 -0.04748 2.44038 D56 -1.72178 -0.00004 -0.04274 -0.00100 -0.04394 -1.76572 D57 0.44238 -0.00004 -0.04430 -0.00141 -0.04566 0.39672 D58 -0.10288 0.00009 0.06373 -0.00058 0.06309 -0.03979 D59 -2.21525 0.00012 0.06599 -0.00023 0.06589 -2.14936 D60 1.98229 0.00008 0.06801 -0.00042 0.06738 2.04967 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.178132 0.001800 NO RMS Displacement 0.026878 0.001200 NO Predicted change in Energy=-2.603841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014395 -0.163324 -0.121154 2 6 0 -0.043826 -0.040598 1.405643 3 6 0 0.948218 0.663714 2.088558 4 6 0 0.935192 0.752282 3.475616 5 6 0 -0.080850 0.123840 4.182440 6 6 0 -1.075847 -0.585271 3.527963 7 6 0 -1.050910 -0.662597 2.138299 8 1 0 -1.828135 -1.206657 1.616965 9 1 0 -1.863895 -1.069161 4.089355 10 35 0 -0.110128 0.243892 6.098201 11 1 0 1.704650 1.305104 3.997738 12 1 0 1.732444 1.159692 1.529861 13 6 0 0.926416 -1.293953 -0.564575 14 1 0 0.949599 -1.332034 -1.653805 15 1 0 1.936380 -1.136568 -0.184245 16 1 0 0.553260 -2.242423 -0.176993 17 8 0 0.468169 1.046865 -0.710211 18 6 0 -0.690351 1.871065 -0.831704 19 6 0 -1.795272 0.863066 -1.159935 20 8 0 -1.294355 -0.381025 -0.653901 21 1 0 -2.743800 1.106278 -0.675977 22 1 0 -1.955105 0.759508 -2.235837 23 1 0 -0.888150 2.397416 0.107996 24 1 0 -0.508335 2.596316 -1.623028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532827 0.000000 3 C 2.537488 1.395199 0.000000 4 C 3.823997 2.423205 1.389944 0.000000 5 C 4.314215 2.781909 2.394742 1.388122 0.000000 6 C 3.831804 2.421979 2.780053 2.415796 1.386073 7 C 2.547405 1.392080 2.399601 2.781169 2.395415 8 H 2.739437 2.141988 3.380655 3.863678 3.377113 9 H 4.698606 3.401898 3.861868 3.395470 2.147362 10 Br 6.233916 4.701642 4.168163 2.868642 1.919742 11 H 4.688125 3.403974 2.151404 1.081799 2.148839 12 H 2.725420 2.147384 1.083119 2.141858 3.375974 13 C 1.518792 2.528642 3.297280 4.528830 5.055579 14 H 2.142315 3.466255 4.241261 5.536745 6.102717 15 H 2.155275 2.765883 3.063187 4.238480 4.972503 16 H 2.148522 2.776560 3.705988 4.738743 5.000596 17 O 1.420373 2.433424 2.865373 4.222089 5.009135 18 C 2.267220 3.013000 3.559570 4.737834 5.344711 19 C 2.325389 3.235175 4.256664 5.381082 5.659211 20 O 1.429699 2.433399 3.693466 4.827854 5.011754 21 H 3.086642 3.596988 4.633521 5.558419 5.626785 22 H 3.033552 4.189694 5.209497 6.401138 6.716487 23 H 2.724791 2.888023 3.209454 4.167961 4.735184 24 H 3.185041 4.042515 4.430843 5.610739 6.324503 6 7 8 9 10 6 C 0.000000 7 C 1.392037 0.000000 8 H 2.145687 1.082530 0.000000 9 H 1.081818 2.152408 2.476469 0.000000 10 Br 2.868143 4.169846 5.013693 2.972417 0.000000 11 H 3.394904 3.862962 4.945463 4.287195 2.971790 12 H 3.863135 3.382010 4.276087 4.944942 5.010339 13 C 4.610874 3.407926 3.514867 5.430970 6.916067 14 H 5.613450 4.339382 4.292956 6.400683 7.981239 15 H 4.812269 3.813497 4.173828 5.719291 6.750037 16 H 4.373425 3.229519 3.156286 5.041916 6.782324 17 O 4.796871 3.652926 3.970784 5.740377 6.879947 18 C 5.018854 3.920505 4.094253 5.851407 7.141984 19 C 4.958996 3.709456 3.463525 5.594038 7.476873 20 O 4.192547 2.816900 2.474555 4.826633 6.883589 21 H 4.828718 3.730274 3.383149 5.311795 7.319114 22 H 5.983554 4.687539 4.327357 6.584863 8.551374 23 H 4.541786 3.675907 4.018694 5.368468 6.412919 24 H 6.080894 5.006244 5.167401 6.921314 8.081451 11 12 13 14 15 11 H 0.000000 12 H 2.472314 0.000000 13 C 5.308055 3.325164 0.000000 14 H 6.282081 4.117922 1.090142 0.000000 15 H 4.848138 2.872727 1.090617 1.780884 0.000000 16 H 5.598128 3.984748 1.090441 1.779569 1.770872 17 O 4.874460 2.574693 2.389693 2.604095 2.683219 18 C 5.420319 3.457307 3.564076 3.691224 4.045339 19 C 6.248715 4.446096 3.523460 3.549181 4.344620 20 O 5.785742 4.037838 2.402758 2.634305 3.350980 21 H 6.455374 4.990524 4.386800 4.532407 5.213083 22 H 7.249065 5.285702 3.913181 3.626378 4.790385 23 H 4.800609 3.228183 4.167878 4.515536 4.533477 24 H 6.177179 4.126219 4.279373 4.190281 4.688405 16 17 18 19 20 16 H 0.000000 17 O 3.333314 0.000000 18 C 4.346953 1.426966 0.000000 19 C 4.015699 2.314994 1.531224 0.000000 20 O 2.665695 2.269037 2.338449 1.433440 0.000000 21 H 4.725822 3.212700 2.196771 1.092279 2.076884 22 H 4.420670 2.877910 2.192430 1.092628 2.059109 23 H 4.866928 2.081598 1.095083 2.187407 2.909505 24 H 5.160562 2.046360 1.088720 2.207899 3.228249 21 22 23 24 21 H 0.000000 22 H 1.781980 0.000000 23 H 2.392716 3.051998 0.000000 24 H 2.848583 2.417135 1.783330 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491191 0.324094 -0.451952 2 6 0 -0.973035 0.193881 -0.285204 3 6 0 -0.252790 1.196329 0.365123 4 6 0 1.129120 1.116093 0.490936 5 6 0 1.793148 0.021426 -0.045396 6 6 0 1.101238 -0.985818 -0.699551 7 6 0 -0.282875 -0.892772 -0.815063 8 1 0 -0.833653 -1.678319 -1.316490 9 1 0 1.629334 -1.835293 -1.111663 10 35 0 3.701232 -0.100799 0.126900 11 1 0 1.680062 1.894492 1.001668 12 1 0 -0.778678 2.042723 0.789630 13 6 0 -2.858368 1.174741 -1.655409 14 1 0 -3.943555 1.252913 -1.723741 15 1 0 -2.426878 2.171788 -1.559698 16 1 0 -2.470567 0.714332 -2.564637 17 8 0 -3.081587 0.894304 0.707251 18 6 0 -3.284946 -0.193893 1.607643 19 6 0 -3.650478 -1.349421 0.671807 20 8 0 -3.089853 -0.966789 -0.590746 21 1 0 -3.224853 -2.302364 0.994013 22 1 0 -4.730920 -1.458947 0.551448 23 1 0 -2.369595 -0.402951 2.171234 24 1 0 -4.081231 0.081528 2.297124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7732045 0.2361121 0.2341176 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1060.2285611236 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.76D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.21D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999429 -0.033767 -0.000649 -0.000711 Ang= -3.87 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42405834 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357450 -0.000537751 0.000241203 2 6 0.000637904 0.000609372 -0.000198399 3 6 -0.000241159 -0.000210945 -0.000361211 4 6 -0.000091804 -0.000052613 0.000338392 5 6 0.000335070 0.000251366 0.000224016 6 6 -0.000299746 -0.000208775 -0.000234451 7 6 -0.000308662 -0.000346509 0.000138026 8 1 -0.000024360 0.000083855 0.000102238 9 1 0.000020293 0.000034256 -0.000017832 10 35 0.000018412 -0.000038296 -0.000068025 11 1 -0.000037681 0.000018576 -0.000042921 12 1 -0.000049035 -0.000009396 0.000006230 13 6 -0.000050783 -0.000102885 -0.000003304 14 1 -0.000008911 0.000018255 0.000022035 15 1 -0.000023983 0.000057563 -0.000022526 16 1 0.000046271 0.000029517 -0.000039169 17 8 -0.000338500 0.000266092 0.000115783 18 6 0.000482610 0.000121388 -0.000314692 19 6 -0.000209036 -0.000333794 0.000195358 20 8 -0.000185618 0.000340318 -0.000078937 21 1 0.000038631 -0.000079153 0.000019173 22 1 -0.000005340 0.000096209 -0.000010656 23 1 -0.000093305 0.000023396 -0.000031419 24 1 0.000031278 -0.000030048 0.000021088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637904 RMS 0.000213467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474219 RMS 0.000093971 Search for a local minimum. Step number 15 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -2.92D-05 DEPred=-2.60D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 2.4000D+00 6.3600D-01 Trust test= 1.12D+00 RLast= 2.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00054 0.00219 0.00249 0.00945 0.01864 Eigenvalues --- 0.02734 0.02828 0.02834 0.02853 0.02864 Eigenvalues --- 0.02868 0.02891 0.02910 0.04762 0.05126 Eigenvalues --- 0.05550 0.05692 0.05721 0.06030 0.06093 Eigenvalues --- 0.08600 0.10401 0.10452 0.11121 0.11274 Eigenvalues --- 0.12238 0.15282 0.15679 0.15989 0.16002 Eigenvalues --- 0.16030 0.16092 0.16246 0.16416 0.18990 Eigenvalues --- 0.20344 0.22012 0.22206 0.23060 0.24194 Eigenvalues --- 0.24890 0.25714 0.28585 0.28830 0.31207 Eigenvalues --- 0.31693 0.31817 0.31958 0.32120 0.32179 Eigenvalues --- 0.32348 0.32565 0.33194 0.33274 0.33823 Eigenvalues --- 0.34490 0.36984 0.38801 0.40696 0.44351 Eigenvalues --- 0.50634 0.51264 0.56456 0.56742 0.57153 Eigenvalues --- 0.60529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.61049736D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20953 0.03568 0.21922 -0.70789 0.24346 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00987228 RMS(Int)= 0.00009985 Iteration 2 RMS(Cart)= 0.00009188 RMS(Int)= 0.00007046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89662 -0.00010 0.00035 -0.00032 0.00004 2.89666 R2 2.87010 -0.00001 0.00040 -0.00036 0.00004 2.87014 R3 2.68412 0.00017 0.00095 -0.00006 0.00095 2.68506 R4 2.70174 0.00011 -0.00365 0.00138 -0.00224 2.69950 R5 2.63654 -0.00036 0.00074 -0.00100 -0.00026 2.63628 R6 2.63065 0.00047 -0.00083 0.00114 0.00031 2.63096 R7 2.62661 0.00028 -0.00058 0.00061 0.00002 2.62663 R8 2.04680 -0.00004 -0.00016 0.00008 -0.00007 2.04672 R9 2.62317 -0.00011 0.00056 -0.00042 0.00014 2.62331 R10 2.04430 -0.00004 0.00005 -0.00009 -0.00003 2.04427 R11 2.61930 0.00034 -0.00071 0.00082 0.00011 2.61941 R12 3.62779 -0.00007 -0.00004 -0.00025 -0.00028 3.62750 R13 2.63057 -0.00008 0.00046 -0.00027 0.00019 2.63076 R14 2.04434 -0.00004 0.00001 -0.00006 -0.00005 2.04429 R15 2.04568 -0.00007 0.00022 -0.00028 -0.00006 2.04562 R16 2.06007 -0.00002 0.00000 -0.00004 -0.00003 2.06004 R17 2.06097 -0.00002 -0.00004 -0.00003 -0.00007 2.06090 R18 2.06063 -0.00006 0.00009 -0.00016 -0.00007 2.06056 R19 2.69658 -0.00019 -0.00110 0.00008 -0.00100 2.69557 R20 2.89359 0.00023 0.00222 0.00031 0.00247 2.89606 R21 2.06941 0.00000 -0.00010 0.00008 -0.00002 2.06939 R22 2.05738 -0.00003 0.00020 -0.00011 0.00009 2.05748 R23 2.70881 -0.00016 0.00011 -0.00039 -0.00032 2.70848 R24 2.06411 -0.00004 0.00026 -0.00010 0.00015 2.06426 R25 2.06477 0.00000 -0.00045 0.00012 -0.00034 2.06443 A1 1.95327 0.00005 -0.00034 0.00079 0.00043 1.95370 A2 1.93586 0.00005 -0.00018 0.00005 -0.00010 1.93575 A3 1.92686 -0.00009 0.00131 -0.00044 0.00086 1.92772 A4 1.89795 -0.00001 -0.00066 0.00039 -0.00026 1.89769 A5 1.90450 0.00010 -0.00008 0.00007 0.00004 1.90454 A6 1.84175 -0.00011 -0.00005 -0.00094 -0.00107 1.84068 A7 2.09550 0.00021 0.00212 -0.00064 0.00147 2.09698 A8 2.11290 -0.00020 -0.00203 0.00065 -0.00138 2.11152 A9 2.07412 -0.00001 -0.00011 -0.00003 -0.00014 2.07398 A10 2.11059 0.00005 -0.00026 0.00027 0.00001 2.11061 A11 2.08691 -0.00004 -0.00034 -0.00002 -0.00036 2.08655 A12 2.08559 -0.00001 0.00061 -0.00026 0.00035 2.08595 A13 2.07847 0.00005 0.00027 -0.00001 0.00026 2.07873 A14 2.10312 -0.00005 0.00014 -0.00025 -0.00011 2.10301 A15 2.10159 0.00000 -0.00040 0.00026 -0.00015 2.10144 A16 2.11369 -0.00005 -0.00007 -0.00013 -0.00021 2.11349 A17 2.08402 0.00003 -0.00022 0.00018 -0.00004 2.08398 A18 2.08546 0.00001 0.00029 -0.00004 0.00024 2.08571 A19 2.07937 -0.00002 -0.00020 0.00011 -0.00009 2.07929 A20 2.10217 0.00001 0.00053 -0.00029 0.00024 2.10241 A21 2.10163 0.00001 -0.00033 0.00018 -0.00015 2.10148 A22 2.11011 -0.00001 0.00037 -0.00021 0.00016 2.11027 A23 2.08347 0.00009 0.00080 -0.00008 0.00072 2.08418 A24 2.08958 -0.00008 -0.00117 0.00029 -0.00088 2.08870 A25 1.90762 -0.00003 -0.00020 -0.00015 -0.00035 1.90727 A26 1.92500 -0.00008 0.00049 -0.00101 -0.00052 1.92448 A27 1.91584 0.00008 0.00011 0.00060 0.00071 1.91655 A28 1.91111 0.00002 -0.00030 0.00016 -0.00014 1.91097 A29 1.90925 -0.00001 -0.00029 0.00031 0.00002 1.90927 A30 1.89491 0.00002 0.00019 0.00011 0.00029 1.89520 A31 1.84217 0.00014 0.00092 0.00108 0.00183 1.84400 A32 1.79658 -0.00004 0.00290 -0.00031 0.00229 1.79887 A33 1.92965 0.00002 0.00030 -0.00001 0.00039 1.93004 A34 1.88695 0.00004 -0.00030 0.00015 -0.00004 1.88690 A35 1.94982 -0.00012 0.00043 -0.00128 -0.00083 1.94899 A36 1.98598 0.00009 -0.00216 0.00120 -0.00086 1.98512 A37 1.91104 0.00000 -0.00093 0.00025 -0.00071 1.91033 A38 1.81677 0.00003 0.00118 0.00021 0.00099 1.81776 A39 1.96608 0.00006 -0.00235 0.00094 -0.00132 1.96476 A40 1.95954 -0.00010 0.00197 -0.00113 0.00092 1.96046 A41 1.91803 -0.00001 0.00165 -0.00072 0.00107 1.91910 A42 1.89281 0.00000 -0.00219 0.00066 -0.00139 1.89142 A43 1.90748 0.00001 -0.00022 0.00004 -0.00022 1.90727 A44 1.89576 0.00007 0.00056 0.00044 0.00056 1.89632 D1 1.45190 -0.00002 0.00096 0.00005 0.00101 1.45291 D2 -1.65003 -0.00000 0.00149 0.00071 0.00219 -1.64783 D3 -0.67110 -0.00008 0.00218 -0.00103 0.00111 -0.66998 D4 2.51017 -0.00006 0.00271 -0.00037 0.00230 2.51246 D5 -2.70625 0.00008 0.00155 0.00037 0.00196 -2.70429 D6 0.47501 0.00010 0.00207 0.00103 0.00315 0.47816 D7 -3.12497 -0.00002 -0.00214 0.00029 -0.00186 -3.12684 D8 -1.02299 -0.00006 -0.00234 -0.00024 -0.00258 -1.02558 D9 1.06417 -0.00004 -0.00173 -0.00037 -0.00210 1.06207 D10 -0.98032 0.00007 -0.00306 0.00114 -0.00189 -0.98221 D11 1.12166 0.00003 -0.00325 0.00062 -0.00261 1.11905 D12 -3.07436 0.00005 -0.00265 0.00049 -0.00213 -3.07648 D13 1.02038 -0.00001 -0.00352 0.00027 -0.00327 1.01711 D14 3.12236 -0.00005 -0.00371 -0.00026 -0.00399 3.11837 D15 -1.07366 -0.00003 -0.00311 -0.00038 -0.00351 -1.07717 D16 -1.47288 0.00004 0.00134 0.00054 0.00183 -1.47105 D17 2.65520 -0.00005 0.00234 -0.00076 0.00154 2.65674 D18 0.61399 -0.00011 0.00278 -0.00053 0.00217 0.61617 D19 1.74914 0.00003 -0.01604 -0.00043 -0.01649 1.73265 D20 -2.38043 0.00010 -0.01565 0.00032 -0.01536 -2.39579 D21 -0.34367 0.00008 -0.01649 0.00031 -0.01620 -0.35987 D22 -3.10753 0.00004 0.00120 0.00047 0.00168 -3.10585 D23 0.04837 0.00004 0.00070 0.00075 0.00145 0.04982 D24 -0.00473 0.00001 0.00064 -0.00015 0.00049 -0.00423 D25 -3.13202 0.00001 0.00014 0.00012 0.00026 -3.13175 D26 3.10469 -0.00003 -0.00041 -0.00097 -0.00139 3.10330 D27 -0.04522 -0.00006 -0.00021 -0.00185 -0.00206 -0.04728 D28 0.00229 -0.00001 0.00006 -0.00031 -0.00025 0.00203 D29 3.13556 -0.00004 0.00026 -0.00119 -0.00093 3.13463 D30 0.00386 0.00001 -0.00093 0.00077 -0.00016 0.00370 D31 -3.13528 0.00001 -0.00135 0.00100 -0.00036 -3.13564 D32 3.13116 0.00001 -0.00044 0.00050 0.00006 3.13123 D33 -0.00798 0.00001 -0.00086 0.00073 -0.00014 -0.00811 D34 -0.00052 -0.00002 0.00052 -0.00094 -0.00042 -0.00094 D35 -3.13898 -0.00003 0.00095 -0.00143 -0.00048 -3.13946 D36 3.13862 -0.00002 0.00095 -0.00117 -0.00022 3.13840 D37 0.00016 -0.00003 0.00138 -0.00165 -0.00028 -0.00012 D38 -0.00186 0.00002 0.00016 0.00049 0.00065 -0.00120 D39 -3.13926 0.00002 -0.00023 0.00077 0.00054 -3.13872 D40 3.13660 0.00003 -0.00027 0.00098 0.00071 3.13731 D41 -0.00080 0.00003 -0.00066 0.00125 0.00059 -0.00021 D42 0.00095 -0.00000 -0.00045 0.00014 -0.00031 0.00064 D43 -3.13229 0.00002 -0.00067 0.00103 0.00036 -3.13194 D44 3.13836 -0.00000 -0.00006 -0.00013 -0.00019 3.13817 D45 0.00511 0.00002 -0.00028 0.00075 0.00047 0.00559 D46 -0.62305 0.00014 0.01143 0.00044 0.01196 -0.61109 D47 1.46172 -0.00001 0.01369 -0.00124 0.01245 1.47417 D48 -2.72971 0.00003 0.01255 -0.00085 0.01178 -2.71793 D49 0.40295 -0.00012 -0.02055 -0.00070 -0.02123 0.38172 D50 2.48003 -0.00008 -0.01905 -0.00095 -0.02003 2.46000 D51 -1.64071 -0.00009 -0.01961 -0.00106 -0.02062 -1.66134 D52 -1.66777 -0.00007 -0.02277 0.00011 -0.02262 -1.69039 D53 0.40931 -0.00003 -0.02127 -0.00014 -0.02141 0.38789 D54 2.57175 -0.00004 -0.02183 -0.00025 -0.02201 2.54974 D55 2.44038 -0.00005 -0.02016 -0.00013 -0.02031 2.42007 D56 -1.76572 -0.00001 -0.01865 -0.00038 -0.01910 -1.78483 D57 0.39672 -0.00002 -0.01922 -0.00049 -0.01970 0.37702 D58 -0.03979 0.00006 0.02283 0.00026 0.02310 -0.01669 D59 -2.14936 -0.00002 0.02409 -0.00060 0.02355 -2.12581 D60 2.04967 -0.00003 0.02470 -0.00062 0.02403 2.07370 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.062342 0.001800 NO RMS Displacement 0.009878 0.001200 NO Predicted change in Energy=-7.605247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017131 -0.165126 -0.123295 2 6 0 -0.043164 -0.040049 1.403250 3 6 0 0.946072 0.666149 2.088003 4 6 0 0.930583 0.754147 3.475083 5 6 0 -0.085215 0.123389 4.180335 6 6 0 -1.078004 -0.587172 3.523954 7 6 0 -1.050421 -0.664114 2.134219 8 1 0 -1.826419 -1.209177 1.612172 9 1 0 -1.866297 -1.072568 4.083648 10 35 0 -0.116973 0.242271 6.095979 11 1 0 1.698168 1.308234 3.998583 12 1 0 1.730030 1.163789 1.530485 13 6 0 0.929953 -1.296055 -0.564379 14 1 0 0.952577 -1.336369 -1.653524 15 1 0 1.939878 -1.136098 -0.185120 16 1 0 0.558439 -2.244230 -0.174608 17 8 0 0.471647 1.044723 -0.713688 18 6 0 -0.684537 1.871056 -0.836692 19 6 0 -1.798062 0.864947 -1.147268 20 8 0 -1.289456 -0.382627 -0.658253 21 1 0 -2.735927 1.108586 -0.642987 22 1 0 -1.980436 0.765734 -2.219809 23 1 0 -0.874644 2.408798 0.098120 24 1 0 -0.505155 2.587190 -1.636938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532847 0.000000 3 C 2.538462 1.395060 0.000000 4 C 3.824629 2.423102 1.389955 0.000000 5 C 4.314505 2.782209 2.394995 1.388194 0.000000 6 C 3.831432 2.422317 2.780225 2.415771 1.386132 7 C 2.546572 1.392243 2.399525 2.780964 2.395491 8 H 2.738716 2.142547 3.380824 3.863437 3.376831 9 H 4.697778 3.402123 3.862015 3.395553 2.147536 10 Br 6.234046 4.701793 4.168166 2.868534 1.919591 11 H 4.688982 3.403801 2.151334 1.081781 2.148801 12 H 2.726724 2.147006 1.083080 2.142052 3.376279 13 C 1.518815 2.529045 3.299338 4.529965 5.055462 14 H 2.142071 3.466383 4.243718 5.538353 6.102607 15 H 2.154893 2.767074 3.066403 4.241319 4.974385 16 H 2.149028 2.776684 3.706747 4.738038 4.998544 17 O 1.420874 2.433760 2.866682 4.223844 5.011030 18 C 2.268768 3.013473 3.558726 4.737880 5.346410 19 C 2.324757 3.225496 4.246972 5.368790 5.645096 20 O 1.428515 2.433187 3.693161 4.827556 5.011805 21 H 3.077621 3.571752 4.605559 5.525163 5.591182 22 H 3.041734 4.186748 5.208801 6.395777 6.705692 23 H 2.733015 2.896821 3.211147 4.171402 4.744552 24 H 3.184202 4.044572 4.435272 5.617308 6.331456 6 7 8 9 10 6 C 0.000000 7 C 1.392136 0.000000 8 H 2.145210 1.082497 0.000000 9 H 1.081791 2.152385 2.475570 0.000000 10 Br 2.868252 4.169940 5.013326 2.972947 0.000000 11 H 3.394844 3.862739 4.945203 4.287291 2.971545 12 H 3.863268 3.381809 4.276210 4.945048 5.010424 13 C 4.609649 3.406415 3.513190 5.428914 6.915407 14 H 5.611669 4.337156 4.289960 6.397716 7.980653 15 H 4.813123 3.813659 4.173798 5.719561 6.751499 16 H 4.370715 3.227365 3.154594 5.038341 6.779316 17 O 4.798136 3.653408 3.971247 5.741371 6.882003 18 C 5.021248 3.922661 4.097397 5.854163 7.144019 19 C 4.944435 3.696640 3.452145 5.578629 7.461797 20 O 4.192542 2.816784 2.475145 4.826426 6.883667 21 H 4.794548 3.700846 3.359311 5.277761 7.281695 22 H 5.969551 4.676211 4.313707 6.567035 8.538081 23 H 4.555603 3.690444 4.035836 5.384024 6.422010 24 H 6.086011 5.008984 5.168642 6.926156 8.089953 11 12 13 14 15 11 H 0.000000 12 H 2.472527 0.000000 13 C 5.309717 3.328575 0.000000 14 H 6.284596 4.122273 1.090126 0.000000 15 H 4.851449 2.876946 1.090583 1.780753 0.000000 16 H 5.597724 3.986798 1.090403 1.779535 1.770999 17 O 4.876401 2.575658 2.389892 2.604647 2.681617 18 C 5.419773 3.454546 3.565295 3.692551 4.044141 19 C 6.236979 4.439267 3.528705 3.559228 4.347655 20 O 5.785415 4.037236 2.401862 2.631900 3.349652 21 H 6.422244 4.967071 4.384878 4.539168 5.206861 22 H 7.245331 5.290624 3.932148 3.652682 4.808928 23 H 4.800439 3.222738 4.173896 4.520317 4.535201 24 H 6.184614 4.129732 4.276624 4.185640 4.684959 16 17 18 19 20 16 H 0.000000 17 O 3.333970 0.000000 18 C 4.349589 1.426436 0.000000 19 C 4.020715 2.317734 1.532530 0.000000 20 O 2.667245 2.267573 2.340268 1.433268 0.000000 21 H 4.723727 3.208989 2.197062 1.092360 2.077553 22 H 4.437186 2.891184 2.194105 1.092450 2.057825 23 H 4.876349 2.081402 1.095072 2.187959 2.921681 24 H 5.158707 2.045907 1.088770 2.208508 3.223781 21 22 23 24 21 H 0.000000 22 H 1.781763 0.000000 23 H 2.388339 3.048807 0.000000 24 H 2.854918 2.415346 1.782911 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.492201 0.325779 -0.452316 2 6 0 -0.974253 0.195570 -0.283504 3 6 0 -0.253970 1.194320 0.372151 4 6 0 1.127972 1.113398 0.497307 5 6 0 1.792245 0.021683 -0.044893 6 6 0 1.100196 -0.982368 -0.703917 7 6 0 -0.284002 -0.888502 -0.818931 8 1 0 -0.834148 -1.672129 -1.323974 9 1 0 1.627976 -1.829933 -1.120276 10 35 0 3.700300 -0.100583 0.126013 11 1 0 1.678915 1.889188 1.011956 12 1 0 -0.780085 2.038293 0.801070 13 6 0 -2.858359 1.180343 -1.653336 14 1 0 -3.943563 1.256281 -1.723607 15 1 0 -2.429594 2.177961 -1.551892 16 1 0 -2.467558 0.725013 -2.563791 17 8 0 -3.084792 0.892113 0.708281 18 6 0 -3.287839 -0.196735 1.607113 19 6 0 -3.634400 -1.359196 0.670510 20 8 0 -3.090894 -0.963327 -0.595250 21 1 0 -3.186402 -2.302879 0.989902 22 1 0 -4.712607 -1.492399 0.555738 23 1 0 -2.376882 -0.397434 2.180750 24 1 0 -4.093404 0.072412 2.288322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7707399 0.2362543 0.2342762 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1060.2991357006 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.75D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.17D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.001757 -0.000027 -0.000245 Ang= -0.20 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42406762 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461433 -0.000028729 0.000185590 2 6 0.000424309 0.000346418 -0.000140640 3 6 -0.000223794 -0.000195767 -0.000410216 4 6 -0.000099623 -0.000057455 0.000376750 5 6 0.000353609 0.000261246 0.000105793 6 6 -0.000226571 -0.000162861 -0.000317929 7 6 -0.000314849 -0.000242004 0.000332493 8 1 0.000025551 0.000046398 0.000010077 9 1 0.000019664 0.000027250 0.000008362 10 35 0.000003094 -0.000035365 -0.000037198 11 1 -0.000028238 0.000029010 -0.000037024 12 1 0.000001329 0.000008092 0.000019959 13 6 -0.000081265 -0.000022809 -0.000032021 14 1 -0.000009411 0.000021851 0.000018824 15 1 -0.000022946 0.000033250 0.000008358 16 1 0.000025021 0.000032404 -0.000009402 17 8 -0.000073677 0.000021635 0.000068245 18 6 0.000171511 0.000119204 -0.000122916 19 6 -0.000044020 -0.000258884 0.000140987 20 8 -0.000380968 0.000086591 -0.000179356 21 1 0.000029060 -0.000048738 0.000009350 22 1 -0.000019107 0.000052669 -0.000007811 23 1 -0.000041514 0.000012890 -0.000016089 24 1 0.000051403 -0.000046297 0.000025813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461433 RMS 0.000167138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377460 RMS 0.000073060 Search for a local minimum. Step number 16 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -9.28D-06 DEPred=-7.61D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 2.4000D+00 2.4975D-01 Trust test= 1.22D+00 RLast= 8.33D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00038 0.00215 0.00251 0.00901 0.01864 Eigenvalues --- 0.02708 0.02825 0.02834 0.02853 0.02865 Eigenvalues --- 0.02867 0.02874 0.02915 0.04791 0.05115 Eigenvalues --- 0.05559 0.05699 0.05719 0.06028 0.06089 Eigenvalues --- 0.08610 0.10345 0.10543 0.11126 0.11288 Eigenvalues --- 0.12291 0.15359 0.15728 0.15992 0.16019 Eigenvalues --- 0.16030 0.16111 0.16311 0.16405 0.18985 Eigenvalues --- 0.20678 0.22072 0.22158 0.23080 0.24190 Eigenvalues --- 0.25019 0.26216 0.28499 0.28901 0.31295 Eigenvalues --- 0.31717 0.31824 0.31963 0.32126 0.32182 Eigenvalues --- 0.32345 0.32567 0.33195 0.33282 0.33815 Eigenvalues --- 0.34834 0.37371 0.39076 0.41178 0.44457 Eigenvalues --- 0.50605 0.51209 0.56165 0.56614 0.57267 Eigenvalues --- 0.58798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.04154265D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.71791 -0.94718 0.37255 0.56123 -0.63535 RFO-DIIS coefs: -0.06916 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01074184 RMS(Int)= 0.00017444 Iteration 2 RMS(Cart)= 0.00011438 RMS(Int)= 0.00015228 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89666 -0.00009 0.00023 -0.00001 0.00022 2.89688 R2 2.87014 -0.00010 0.00030 -0.00087 -0.00057 2.86957 R3 2.68506 -0.00002 0.00051 -0.00046 0.00011 2.68518 R4 2.69950 0.00030 -0.00224 0.00109 -0.00120 2.69830 R5 2.63628 -0.00029 0.00028 -0.00065 -0.00037 2.63591 R6 2.63096 0.00038 -0.00034 0.00080 0.00046 2.63142 R7 2.62663 0.00026 -0.00026 0.00052 0.00025 2.62689 R8 2.04672 -0.00001 0.00002 -0.00003 -0.00001 2.04672 R9 2.62331 -0.00017 0.00023 -0.00038 -0.00015 2.62315 R10 2.04427 -0.00002 0.00008 -0.00010 -0.00002 2.04425 R11 2.61941 0.00031 -0.00028 0.00062 0.00034 2.61975 R12 3.62750 -0.00004 -0.00005 -0.00013 -0.00017 3.62733 R13 2.63076 -0.00016 0.00016 -0.00029 -0.00013 2.63063 R14 2.04429 -0.00002 0.00005 -0.00007 -0.00002 2.04427 R15 2.04562 -0.00005 0.00022 -0.00024 -0.00002 2.04561 R16 2.06004 -0.00002 -0.00006 0.00000 -0.00005 2.05999 R17 2.06090 -0.00001 0.00010 -0.00018 -0.00008 2.06082 R18 2.06056 -0.00004 0.00005 -0.00013 -0.00008 2.06049 R19 2.69557 -0.00006 -0.00051 -0.00007 -0.00047 2.69510 R20 2.89606 0.00016 0.00222 0.00040 0.00261 2.89867 R21 2.06939 0.00000 -0.00010 0.00002 -0.00008 2.06930 R22 2.05748 -0.00004 0.00024 -0.00028 -0.00004 2.05743 R23 2.70848 -0.00017 0.00028 -0.00050 -0.00033 2.70816 R24 2.06426 -0.00003 0.00040 -0.00023 0.00016 2.06443 R25 2.06443 0.00001 -0.00042 0.00007 -0.00035 2.06408 A1 1.95370 0.00006 -0.00001 0.00035 0.00025 1.95396 A2 1.93575 0.00001 -0.00028 0.00033 0.00014 1.93589 A3 1.92772 -0.00005 0.00089 0.00040 0.00133 1.92905 A4 1.89769 -0.00004 0.00028 -0.00038 -0.00003 1.89766 A5 1.90454 0.00001 0.00009 -0.00115 -0.00093 1.90361 A6 1.84068 0.00000 -0.00103 0.00042 -0.00087 1.83981 A7 2.09698 -0.00001 0.00094 -0.00040 0.00054 2.09752 A8 2.11152 0.00000 -0.00093 0.00047 -0.00047 2.11105 A9 2.07398 0.00000 -0.00001 -0.00008 -0.00009 2.07389 A10 2.11061 0.00004 -0.00009 0.00022 0.00013 2.11074 A11 2.08655 -0.00000 -0.00006 -0.00004 -0.00010 2.08645 A12 2.08595 -0.00004 0.00016 -0.00019 -0.00003 2.08592 A13 2.07873 -0.00000 0.00007 -0.00005 0.00002 2.07875 A14 2.10301 -0.00003 0.00010 -0.00019 -0.00009 2.10292 A15 2.10144 0.00003 -0.00017 0.00023 0.00007 2.10151 A16 2.11349 -0.00001 -0.00001 -0.00008 -0.00009 2.11340 A17 2.08398 0.00004 -0.00011 0.00020 0.00009 2.08408 A18 2.08571 -0.00003 0.00012 -0.00012 -0.00000 2.08571 A19 2.07929 0.00001 -0.00006 0.00010 0.00004 2.07932 A20 2.10241 -0.00003 0.00021 -0.00029 -0.00008 2.10233 A21 2.10148 0.00002 -0.00014 0.00019 0.00004 2.10152 A22 2.11027 -0.00004 0.00010 -0.00011 -0.00001 2.11026 A23 2.08418 0.00001 0.00017 -0.00012 0.00004 2.08423 A24 2.08870 0.00003 -0.00026 0.00023 -0.00003 2.08866 A25 1.90727 -0.00003 -0.00029 0.00009 -0.00020 1.90707 A26 1.92448 -0.00006 0.00031 -0.00086 -0.00055 1.92392 A27 1.91655 0.00003 0.00005 0.00019 0.00024 1.91679 A28 1.91097 0.00003 0.00001 0.00020 0.00021 1.91118 A29 1.90927 0.00001 -0.00002 0.00024 0.00022 1.90949 A30 1.89520 0.00001 -0.00006 0.00015 0.00009 1.89529 A31 1.84400 0.00002 0.00087 -0.00040 0.00004 1.84403 A32 1.79887 0.00001 0.00248 -0.00003 0.00199 1.80086 A33 1.93004 0.00000 -0.00016 0.00017 0.00016 1.93020 A34 1.88690 -0.00002 -0.00005 -0.00054 -0.00044 1.88647 A35 1.94899 -0.00005 -0.00025 -0.00022 -0.00048 1.94851 A36 1.98512 0.00005 -0.00125 0.00052 -0.00054 1.98458 A37 1.91033 0.00000 -0.00057 0.00008 -0.00055 1.90978 A38 1.81776 0.00005 0.00147 0.00032 0.00102 1.81878 A39 1.96476 0.00002 -0.00185 0.00012 -0.00159 1.96317 A40 1.96046 -0.00005 0.00133 -0.00029 0.00123 1.96170 A41 1.91910 -0.00002 0.00174 -0.00059 0.00142 1.92051 A42 1.89142 -0.00001 -0.00245 0.00057 -0.00162 1.88980 A43 1.90727 0.00000 -0.00020 -0.00012 -0.00038 1.90688 A44 1.89632 -0.00005 0.00070 -0.00072 -0.00116 1.89517 D1 1.45291 0.00000 0.00191 0.00052 0.00242 1.45532 D2 -1.64783 0.00000 0.00192 0.00096 0.00287 -1.64496 D3 -0.66998 -0.00000 0.00176 0.00053 0.00218 -0.66781 D4 2.51246 0.00000 0.00177 0.00097 0.00263 2.51509 D5 -2.70429 0.00002 0.00265 -0.00043 0.00234 -2.70194 D6 0.47816 0.00002 0.00266 0.00001 0.00280 0.48096 D7 -3.12684 -0.00001 -0.00041 0.00066 0.00025 -3.12659 D8 -1.02558 -0.00002 -0.00038 0.00043 0.00004 -1.02554 D9 1.06207 -0.00002 -0.00023 0.00020 -0.00004 1.06203 D10 -0.98221 0.00002 -0.00058 0.00105 0.00057 -0.98164 D11 1.11905 0.00001 -0.00055 0.00081 0.00036 1.11941 D12 -3.07648 0.00001 -0.00040 0.00058 0.00028 -3.07620 D13 1.01711 0.00001 -0.00160 0.00073 -0.00097 1.01615 D14 3.11837 -0.00001 -0.00157 0.00049 -0.00117 3.11720 D15 -1.07717 -0.00000 -0.00142 0.00026 -0.00125 -1.07842 D16 -1.47105 0.00002 0.00603 -0.00032 0.00566 -1.46539 D17 2.65674 -0.00003 0.00604 -0.00071 0.00527 2.66201 D18 0.61617 -0.00003 0.00634 0.00059 0.00681 0.62298 D19 1.73265 -0.00001 -0.02096 0.00047 -0.02054 1.71211 D20 -2.39579 0.00004 -0.02033 0.00039 -0.01997 -2.41576 D21 -0.35987 0.00001 -0.02050 -0.00039 -0.02090 -0.38078 D22 -3.10585 0.00000 0.00048 0.00012 0.00060 -3.10524 D23 0.04982 0.00001 0.00017 0.00039 0.00055 0.05037 D24 -0.00423 0.00000 0.00044 -0.00029 0.00015 -0.00408 D25 -3.13175 0.00001 0.00013 -0.00003 0.00010 -3.13165 D26 3.10330 -0.00001 -0.00003 -0.00050 -0.00054 3.10276 D27 -0.04728 -0.00002 0.00031 -0.00098 -0.00067 -0.04795 D28 0.00203 -0.00001 -0.00004 -0.00006 -0.00011 0.00193 D29 3.13463 -0.00001 0.00029 -0.00054 -0.00024 3.13439 D30 0.00370 0.00001 -0.00056 0.00064 0.00008 0.00378 D31 -3.13564 0.00001 -0.00053 0.00071 0.00017 -3.13546 D32 3.13123 0.00000 -0.00025 0.00038 0.00013 3.13135 D33 -0.00811 0.00001 -0.00022 0.00044 0.00022 -0.00789 D34 -0.00094 -0.00002 0.00028 -0.00064 -0.00036 -0.00130 D35 -3.13946 -0.00003 0.00039 -0.00101 -0.00062 -3.14008 D36 3.13840 -0.00002 0.00025 -0.00071 -0.00046 3.13794 D37 -0.00012 -0.00003 0.00036 -0.00107 -0.00072 -0.00083 D38 -0.00120 0.00001 0.00011 0.00029 0.00040 -0.00080 D39 -3.13872 0.00001 -0.00013 0.00041 0.00028 -3.13845 D40 3.13731 0.00002 0.00000 0.00066 0.00066 3.13797 D41 -0.00021 0.00002 -0.00024 0.00078 0.00054 0.00033 D42 0.00064 0.00000 -0.00023 0.00006 -0.00017 0.00048 D43 -3.13194 0.00001 -0.00057 0.00054 -0.00003 -3.13197 D44 3.13817 0.00000 0.00001 -0.00005 -0.00004 3.13812 D45 0.00559 0.00001 -0.00033 0.00042 0.00009 0.00568 D46 -0.61109 0.00005 0.00943 -0.00043 0.00921 -0.60188 D47 1.47417 -0.00000 0.01043 -0.00063 0.00984 1.48401 D48 -2.71793 -0.00001 0.00960 -0.00077 0.00900 -2.70893 D49 0.38172 -0.00004 -0.02131 0.00034 -0.02095 0.36076 D50 2.46000 -0.00003 -0.01926 -0.00010 -0.01945 2.44055 D51 -1.66134 -0.00005 -0.01991 -0.00038 -0.02023 -1.68157 D52 -1.69039 -0.00003 -0.02241 0.00026 -0.02206 -1.71246 D53 0.38789 -0.00001 -0.02036 -0.00018 -0.02056 0.36733 D54 2.54974 -0.00003 -0.02101 -0.00046 -0.02134 2.52840 D55 2.42007 -0.00003 -0.02044 -0.00007 -0.02052 2.39955 D56 -1.78483 -0.00002 -0.01839 -0.00051 -0.01902 -1.80385 D57 0.37702 -0.00003 -0.01903 -0.00080 -0.01980 0.35722 D58 -0.01669 0.00003 0.02570 -0.00003 0.02562 0.00893 D59 -2.12581 -0.00002 0.02617 -0.00006 0.02618 -2.09962 D60 2.07370 -0.00000 0.02685 0.00008 0.02680 2.10051 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.070165 0.001800 NO RMS Displacement 0.010750 0.001200 NO Predicted change in Energy=-4.256350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020558 -0.167702 -0.126947 2 6 0 -0.042776 -0.040445 1.399414 3 6 0 0.943190 0.668697 2.085438 4 6 0 0.924915 0.757862 3.472545 5 6 0 -0.090467 0.125120 4.176460 6 6 0 -1.080517 -0.588307 3.518678 7 6 0 -1.050108 -0.666397 2.129135 8 1 0 -1.823882 -1.213677 1.606123 9 1 0 -1.868704 -1.075047 4.077330 10 35 0 -0.125595 0.244639 6.091913 11 1 0 1.690073 1.314489 3.996879 12 1 0 1.726954 1.167804 1.528968 13 6 0 0.933755 -1.299145 -0.564881 14 1 0 0.958434 -1.340456 -1.653916 15 1 0 1.942784 -1.138467 -0.183675 16 1 0 0.561548 -2.246847 -0.174738 17 8 0 0.476228 1.041288 -0.718358 18 6 0 -0.678133 1.870255 -0.837824 19 6 0 -1.800344 0.866881 -1.132384 20 8 0 -1.283673 -0.385731 -0.665723 21 1 0 -2.726316 1.109339 -0.605857 22 1 0 -2.006953 0.775448 -2.201026 23 1 0 -0.858625 2.415852 0.094287 24 1 0 -0.502576 2.579975 -1.644574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532966 0.000000 3 C 2.538791 1.394863 0.000000 4 C 3.825032 2.423137 1.390090 0.000000 5 C 4.314787 2.782386 2.395057 1.388114 0.000000 6 C 3.831430 2.422465 2.780221 2.415793 1.386310 7 C 2.546552 1.392489 2.399505 2.781004 2.395611 8 H 2.738531 2.142787 3.380793 3.863467 3.376942 9 H 4.697716 3.402300 3.861998 3.395531 2.147640 10 Br 6.234229 4.701881 4.168210 2.868460 1.919500 11 H 4.689361 3.403739 2.151392 1.081770 2.148760 12 H 2.727163 2.146765 1.083076 2.142151 3.376303 13 C 1.518512 2.529109 3.301012 4.531243 5.055480 14 H 2.141635 3.466306 4.244962 5.539374 6.102573 15 H 2.154195 2.766636 3.068208 4.242648 4.974087 16 H 2.148906 2.776936 3.708699 4.739513 4.998428 17 O 1.420935 2.434023 2.866731 4.224372 5.011961 18 C 2.268652 3.009931 3.552167 4.731433 5.341712 19 C 2.323134 3.212832 4.233277 5.352036 5.626519 20 O 1.427878 2.433894 3.693186 4.828139 5.013128 21 H 3.066840 3.541822 4.571926 5.485288 5.548599 22 H 3.049941 4.181727 5.204663 6.386358 6.690903 23 H 2.738003 2.898683 3.203712 4.164441 4.743591 24 H 3.182230 4.042757 4.433532 5.616291 6.330923 6 7 8 9 10 6 C 0.000000 7 C 1.392067 0.000000 8 H 2.145121 1.082489 0.000000 9 H 1.081780 2.152338 2.475498 0.000000 10 Br 2.868313 4.169931 5.013300 2.972969 0.000000 11 H 3.394919 3.862767 4.945221 4.287336 2.971598 12 H 3.863259 3.381800 4.276195 4.945027 5.010453 13 C 4.608474 3.404967 3.510715 5.427165 6.915085 14 H 5.610595 4.335905 4.287798 6.396119 7.980321 15 H 4.811490 3.811737 4.170948 5.717309 6.750865 16 H 4.369034 3.225382 3.151061 5.035804 6.778687 17 O 4.799115 3.654327 3.972226 5.742491 6.883069 18 C 5.018520 3.921201 4.098323 5.852436 7.139271 19 C 4.926266 3.681209 3.439287 5.560295 7.441938 20 O 4.194224 2.818609 2.477621 4.828454 6.885068 21 H 4.754202 3.666483 3.332213 5.238252 7.236821 22 H 5.952573 4.663129 4.299363 6.546847 8.520218 23 H 4.560773 3.698315 4.048561 5.391778 6.420515 24 H 6.085326 5.007954 5.167656 6.925726 8.090064 11 12 13 14 15 11 H 0.000000 12 H 2.472541 0.000000 13 C 5.311568 3.331548 0.000000 14 H 6.286137 4.124651 1.090098 0.000000 15 H 4.853647 2.880732 1.090539 1.780830 0.000000 16 H 5.599917 3.990067 1.090362 1.779615 1.770988 17 O 4.876630 2.575034 2.389667 2.603938 2.681045 18 C 5.412174 3.446678 3.566199 3.694999 4.043454 19 C 6.220346 4.428904 3.533981 3.571441 4.351147 20 O 5.785652 4.036585 2.400308 2.629652 3.347985 21 H 6.382144 4.938878 4.381620 4.547231 5.199170 22 H 7.236892 5.292341 3.953311 3.683735 4.830446 23 H 4.789477 3.209541 4.177120 4.524132 4.534131 24 H 6.183458 4.127517 4.275085 4.183828 4.684103 16 17 18 19 20 16 H 0.000000 17 O 3.333861 0.000000 18 C 4.350519 1.426186 0.000000 19 C 4.023794 2.320478 1.533911 0.000000 20 O 2.666394 2.266364 2.342172 1.433094 0.000000 21 H 4.718040 3.205242 2.197238 1.092447 2.078471 22 H 4.453909 2.904336 2.196061 1.092265 2.056363 23 H 4.881601 2.081262 1.095028 2.188805 2.933795 24 H 5.156645 2.045359 1.088746 2.209351 3.219266 21 22 23 24 21 H 0.000000 22 H 1.781441 0.000000 23 H 2.384418 3.045989 0.000000 24 H 2.861245 2.414355 1.782511 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.494153 0.328226 -0.451875 2 6 0 -0.976193 0.197350 -0.282611 3 6 0 -0.256269 1.191344 0.380206 4 6 0 1.125796 1.109866 0.505140 5 6 0 1.790473 0.022331 -0.044707 6 6 0 1.098631 -0.977412 -0.710834 7 6 0 -0.285486 -0.883009 -0.825542 8 1 0 -0.835329 -1.663256 -1.336101 9 1 0 1.626710 -1.821932 -1.132931 10 35 0 3.698536 -0.100273 0.124834 11 1 0 1.676313 1.882057 1.025599 12 1 0 -0.782665 2.032139 0.814974 13 6 0 -2.859859 1.187787 -1.649076 14 1 0 -3.945035 1.263891 -1.719185 15 1 0 -2.431086 2.184826 -1.542569 16 1 0 -2.468629 0.736758 -2.561436 17 8 0 -3.087787 0.889172 0.710879 18 6 0 -3.284343 -0.202403 1.607449 19 6 0 -3.613945 -1.370487 0.669460 20 8 0 -3.094114 -0.958879 -0.601018 21 1 0 -3.140969 -2.304078 0.982739 22 1 0 -4.689507 -1.529133 0.564383 23 1 0 -2.374872 -0.393732 2.186535 24 1 0 -4.096393 0.058109 2.284264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7676332 0.2365178 0.2345719 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1060.4980565081 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.75D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.13D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002454 -0.000181 -0.000319 Ang= -0.28 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42407258 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491873 -0.000034349 0.000126068 2 6 0.000243254 0.000205815 -0.000114548 3 6 -0.000153422 -0.000116522 -0.000317854 4 6 -0.000088595 -0.000054525 0.000296405 5 6 0.000273484 0.000198399 0.000040004 6 6 -0.000158706 -0.000120212 -0.000267710 7 6 -0.000221151 -0.000134730 0.000278565 8 1 0.000025292 0.000018740 -0.000009746 9 1 0.000016468 0.000018178 0.000012784 10 35 -0.000006666 -0.000023098 -0.000023245 11 1 -0.000015389 0.000018282 -0.000029328 12 1 0.000012746 0.000008093 0.000016811 13 6 -0.000018077 -0.000046804 -0.000014491 14 1 -0.000004740 0.000014444 0.000017906 15 1 0.000003340 0.000003497 -0.000000929 16 1 0.000020733 0.000011155 -0.000005116 17 8 -0.000093930 -0.000085588 0.000148081 18 6 0.000001265 0.000165958 -0.000132759 19 6 -0.000015421 -0.000144973 0.000080351 20 8 -0.000318426 0.000108624 -0.000093066 21 1 0.000005058 -0.000026341 0.000015739 22 1 -0.000008451 0.000047072 -0.000003735 23 1 -0.000025580 -0.000004672 -0.000016385 24 1 0.000035039 -0.000026442 -0.000003799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491873 RMS 0.000130702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275874 RMS 0.000056008 Search for a local minimum. Step number 17 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -4.96D-06 DEPred=-4.26D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 8.68D-02 DXNew= 2.4000D+00 2.6036D-01 Trust test= 1.17D+00 RLast= 8.68D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00029 0.00211 0.00251 0.00870 0.01874 Eigenvalues --- 0.02712 0.02815 0.02837 0.02846 0.02854 Eigenvalues --- 0.02868 0.02869 0.02914 0.04793 0.05115 Eigenvalues --- 0.05566 0.05685 0.05712 0.06029 0.06079 Eigenvalues --- 0.08634 0.10083 0.10662 0.11131 0.11293 Eigenvalues --- 0.12344 0.15305 0.15736 0.15962 0.16018 Eigenvalues --- 0.16030 0.16105 0.16164 0.16555 0.18979 Eigenvalues --- 0.20769 0.22005 0.22130 0.23086 0.24189 Eigenvalues --- 0.24993 0.26401 0.28658 0.28924 0.31326 Eigenvalues --- 0.31673 0.31836 0.31962 0.32131 0.32168 Eigenvalues --- 0.32331 0.32628 0.33194 0.33289 0.33791 Eigenvalues --- 0.35273 0.36163 0.38091 0.41012 0.45034 Eigenvalues --- 0.50446 0.50874 0.52015 0.56558 0.56937 Eigenvalues --- 0.58557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.38278247D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.01144 -0.63764 -0.52930 0.22831 0.02916 RFO-DIIS coefs: -0.10198 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01281537 RMS(Int)= 0.00012695 Iteration 2 RMS(Cart)= 0.00015142 RMS(Int)= 0.00005512 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89688 -0.00011 0.00011 -0.00036 -0.00025 2.89664 R2 2.86957 0.00001 -0.00037 0.00008 -0.00029 2.86928 R3 2.68518 -0.00007 0.00057 -0.00062 -0.00000 2.68518 R4 2.69830 0.00028 -0.00165 0.00082 -0.00082 2.69747 R5 2.63591 -0.00020 -0.00044 -0.00027 -0.00070 2.63521 R6 2.63142 0.00024 0.00051 0.00026 0.00077 2.63219 R7 2.62689 0.00019 0.00025 0.00028 0.00053 2.62742 R8 2.04672 0.00000 0.00000 0.00001 0.00002 2.04674 R9 2.62315 -0.00015 -0.00015 -0.00027 -0.00042 2.62273 R10 2.04425 -0.00002 -0.00000 -0.00004 -0.00004 2.04421 R11 2.61975 0.00022 0.00035 0.00029 0.00064 2.62038 R12 3.62733 -0.00002 -0.00021 -0.00003 -0.00024 3.62709 R13 2.63063 -0.00016 -0.00013 -0.00033 -0.00046 2.63017 R14 2.04427 -0.00001 -0.00001 -0.00002 -0.00003 2.04424 R15 2.04561 -0.00002 0.00004 -0.00005 -0.00002 2.04559 R16 2.05999 -0.00002 -0.00005 -0.00003 -0.00009 2.05990 R17 2.06082 0.00000 -0.00004 0.00000 -0.00004 2.06078 R18 2.06049 -0.00002 -0.00007 -0.00000 -0.00007 2.06041 R19 2.69510 0.00007 -0.00063 0.00037 -0.00024 2.69486 R20 2.89867 0.00007 0.00305 -0.00014 0.00289 2.90156 R21 2.06930 -0.00001 -0.00011 -0.00000 -0.00011 2.06919 R22 2.05743 -0.00001 0.00006 -0.00004 0.00001 2.05745 R23 2.70816 -0.00007 -0.00039 -0.00013 -0.00056 2.70760 R24 2.06443 -0.00000 0.00025 -0.00001 0.00024 2.06466 R25 2.06408 0.00000 -0.00041 0.00003 -0.00037 2.06371 A1 1.95396 0.00003 0.00035 0.00038 0.00071 1.95467 A2 1.93589 -0.00000 0.00009 -0.00018 -0.00007 1.93582 A3 1.92905 -0.00006 0.00121 -0.00047 0.00074 1.92979 A4 1.89766 0.00002 -0.00005 0.00040 0.00037 1.89803 A5 1.90361 0.00006 -0.00061 0.00007 -0.00050 1.90311 A6 1.83981 -0.00005 -0.00109 -0.00022 -0.00139 1.83843 A7 2.09752 -0.00002 0.00077 -0.00019 0.00058 2.09809 A8 2.11105 -0.00000 -0.00072 0.00010 -0.00062 2.11043 A9 2.07389 0.00002 -0.00007 0.00011 0.00004 2.07393 A10 2.11074 0.00001 0.00012 -0.00003 0.00009 2.11082 A11 2.08645 0.00002 -0.00013 0.00014 0.00001 2.08646 A12 2.08592 -0.00003 0.00002 -0.00011 -0.00009 2.08583 A13 2.07875 -0.00001 0.00005 -0.00006 -0.00002 2.07873 A14 2.10292 -0.00002 -0.00010 -0.00012 -0.00021 2.10271 A15 2.10151 0.00003 0.00005 0.00018 0.00023 2.10174 A16 2.11340 0.00001 -0.00010 0.00006 -0.00004 2.11335 A17 2.08408 0.00003 0.00008 0.00014 0.00022 2.08430 A18 2.08571 -0.00004 0.00003 -0.00021 -0.00018 2.08553 A19 2.07932 0.00000 0.00003 0.00002 0.00005 2.07938 A20 2.10233 -0.00003 -0.00004 -0.00019 -0.00023 2.10210 A21 2.10152 0.00002 0.00001 0.00017 0.00018 2.10170 A22 2.11026 -0.00003 -0.00002 -0.00009 -0.00011 2.11015 A23 2.08423 -0.00001 0.00015 -0.00018 -0.00003 2.08420 A24 2.08866 0.00004 -0.00013 0.00027 0.00014 2.08880 A25 1.90707 -0.00002 -0.00025 -0.00009 -0.00034 1.90672 A26 1.92392 -0.00000 -0.00058 0.00013 -0.00045 1.92348 A27 1.91679 0.00002 0.00038 0.00008 0.00046 1.91726 A28 1.91118 0.00001 0.00014 -0.00004 0.00010 1.91128 A29 1.90949 0.00000 0.00023 -0.00000 0.00022 1.90971 A30 1.89529 -0.00001 0.00009 -0.00007 0.00002 1.89531 A31 1.84403 0.00008 0.00118 0.00031 0.00133 1.84537 A32 1.80086 -0.00001 0.00263 -0.00015 0.00225 1.80311 A33 1.93020 -0.00001 0.00014 0.00003 0.00024 1.93044 A34 1.88647 0.00001 -0.00040 -0.00028 -0.00061 1.88586 A35 1.94851 -0.00004 -0.00078 0.00006 -0.00071 1.94780 A36 1.98458 0.00004 -0.00072 0.00011 -0.00055 1.98404 A37 1.90978 0.00001 -0.00065 0.00020 -0.00048 1.90930 A38 1.81878 0.00003 0.00133 0.00006 0.00110 1.81988 A39 1.96317 0.00000 -0.00176 -0.00010 -0.00180 1.96137 A40 1.96170 -0.00003 0.00129 -0.00015 0.00121 1.96291 A41 1.92051 -0.00000 0.00156 -0.00019 0.00147 1.92199 A42 1.88980 -0.00001 -0.00198 0.00046 -0.00143 1.88837 A43 1.90688 0.00001 -0.00037 -0.00005 -0.00045 1.90643 A44 1.89517 0.00000 -0.00055 0.00004 -0.00089 1.89428 D1 1.45532 0.00001 0.00438 0.00028 0.00466 1.45998 D2 -1.64496 0.00000 0.00495 -0.00005 0.00490 -1.64007 D3 -0.66781 -0.00004 0.00414 -0.00037 0.00373 -0.66407 D4 2.51509 -0.00004 0.00471 -0.00070 0.00397 2.51907 D5 -2.70194 0.00006 0.00469 0.00030 0.00503 -2.69691 D6 0.48096 0.00005 0.00526 -0.00003 0.00527 0.48623 D7 -3.12659 -0.00001 -0.00051 -0.00012 -0.00063 -3.12722 D8 -1.02554 -0.00002 -0.00085 -0.00015 -0.00100 -1.02654 D9 1.06203 -0.00002 -0.00086 -0.00011 -0.00097 1.06106 D10 -0.98164 0.00002 -0.00020 0.00018 0.00001 -0.98163 D11 1.11941 0.00001 -0.00054 0.00015 -0.00036 1.11905 D12 -3.07620 0.00002 -0.00055 0.00020 -0.00033 -3.07653 D13 1.01615 0.00000 -0.00184 0.00017 -0.00169 1.01445 D14 3.11720 -0.00001 -0.00219 0.00014 -0.00207 3.11513 D15 -1.07842 -0.00000 -0.00219 0.00018 -0.00203 -1.08045 D16 -1.46539 0.00003 0.00421 0.00061 0.00480 -1.46059 D17 2.66201 -0.00002 0.00375 -0.00002 0.00370 2.66570 D18 0.62298 -0.00007 0.00505 -0.00018 0.00481 0.62779 D19 1.71211 -0.00002 -0.02215 -0.00025 -0.02241 1.68970 D20 -2.41576 0.00002 -0.02132 -0.00003 -0.02137 -2.43712 D21 -0.38078 0.00004 -0.02225 0.00035 -0.02190 -0.40267 D22 -3.10524 -0.00000 0.00088 -0.00022 0.00066 -3.10458 D23 0.05037 0.00000 0.00077 -0.00033 0.00044 0.05081 D24 -0.00408 0.00000 0.00031 0.00010 0.00041 -0.00367 D25 -3.13165 0.00000 0.00019 -0.00001 0.00019 -3.13146 D26 3.10276 -0.00000 -0.00070 0.00012 -0.00058 3.10219 D27 -0.04795 -0.00000 -0.00091 0.00026 -0.00065 -0.04860 D28 0.00193 -0.00001 -0.00016 -0.00020 -0.00035 0.00157 D29 3.13439 -0.00000 -0.00036 -0.00007 -0.00043 3.13397 D30 0.00378 0.00000 -0.00004 0.00003 -0.00002 0.00376 D31 -3.13546 0.00001 0.00011 0.00014 0.00025 -3.13521 D32 3.13135 0.00000 0.00007 0.00014 0.00021 3.13156 D33 -0.00789 0.00001 0.00022 0.00025 0.00047 -0.00742 D34 -0.00130 -0.00001 -0.00038 -0.00007 -0.00045 -0.00175 D35 -3.14008 -0.00001 -0.00066 -0.00010 -0.00077 -3.14085 D36 3.13794 -0.00001 -0.00053 -0.00018 -0.00071 3.13723 D37 -0.00083 -0.00002 -0.00082 -0.00021 -0.00103 -0.00187 D38 -0.00080 0.00000 0.00052 -0.00002 0.00050 -0.00030 D39 -3.13845 0.00000 0.00036 0.00004 0.00040 -3.13804 D40 3.13797 0.00001 0.00081 0.00001 0.00082 3.13880 D41 0.00033 0.00001 0.00065 0.00007 0.00072 0.00105 D42 0.00048 0.00000 -0.00025 0.00016 -0.00010 0.00038 D43 -3.13197 -0.00000 -0.00005 0.00003 -0.00002 -3.13199 D44 3.13812 0.00000 -0.00009 0.00009 0.00001 3.13813 D45 0.00568 0.00000 0.00012 -0.00004 0.00008 0.00576 D46 -0.60188 0.00005 0.01319 -0.00017 0.01307 -0.58881 D47 1.48401 -0.00001 0.01382 -0.00018 0.01363 1.49765 D48 -2.70893 0.00000 0.01285 -0.00009 0.01282 -2.69611 D49 0.36076 -0.00006 -0.02578 0.00018 -0.02560 0.33516 D50 2.44055 -0.00004 -0.02400 -0.00006 -0.02409 2.41646 D51 -1.68157 -0.00005 -0.02485 -0.00033 -0.02515 -1.70672 D52 -1.71246 -0.00002 -0.02709 0.00020 -0.02685 -1.73931 D53 0.36733 -0.00000 -0.02530 -0.00004 -0.02535 0.34198 D54 2.52840 -0.00002 -0.02615 -0.00031 -0.02641 2.50199 D55 2.39955 -0.00003 -0.02501 -0.00019 -0.02522 2.37434 D56 -1.80385 -0.00002 -0.02322 -0.00044 -0.02371 -1.82756 D57 0.35722 -0.00003 -0.02407 -0.00070 -0.02477 0.33245 D58 0.00893 -0.00000 0.02947 -0.00040 0.02906 0.03799 D59 -2.09962 -0.00002 0.02998 -0.00022 0.02980 -2.06982 D60 2.10051 -0.00003 0.03072 -0.00032 0.03035 2.13086 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.081108 0.001800 NO RMS Displacement 0.012824 0.001200 NO Predicted change in Energy=-3.601535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024586 -0.170691 -0.130444 2 6 0 -0.042239 -0.041157 1.395443 3 6 0 0.939085 0.672446 2.082744 4 6 0 0.917593 0.762835 3.470006 5 6 0 -0.096483 0.126687 4.172292 6 6 0 -1.082756 -0.591107 3.512878 7 6 0 -1.049130 -0.670394 2.123719 8 1 0 -1.819723 -1.220949 1.599470 9 1 0 -1.870213 -1.080180 4.070492 10 35 0 -0.135698 0.246502 6.087519 11 1 0 1.679334 1.323316 3.995162 12 1 0 1.722099 1.174118 1.527507 13 6 0 0.937487 -1.303254 -0.565552 14 1 0 0.963478 -1.345695 -1.654468 15 1 0 1.946007 -1.142224 -0.183205 16 1 0 0.564604 -2.250342 -0.174673 17 8 0 0.481602 1.037461 -0.722527 18 6 0 -0.670156 1.870014 -0.840634 19 6 0 -1.802573 0.870024 -1.114899 20 8 0 -1.277819 -0.387804 -0.672840 21 1 0 -2.713902 1.111958 -0.562937 22 1 0 -2.037424 0.786816 -2.178164 23 1 0 -0.839912 2.426823 0.086785 24 1 0 -0.498079 2.570224 -1.656404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532833 0.000000 3 C 2.538777 1.394492 0.000000 4 C 3.825202 2.423115 1.390369 0.000000 5 C 4.314700 2.782446 2.395092 1.387890 0.000000 6 C 3.831025 2.422530 2.780232 2.415863 1.386647 7 C 2.546335 1.392894 2.399562 2.781121 2.395731 8 H 2.738088 2.143126 3.380757 3.863574 3.377143 9 H 4.697372 3.402491 3.861993 3.395460 2.147792 10 Br 6.234005 4.701814 4.168310 2.868344 1.919372 11 H 4.689443 3.403548 2.151498 1.081748 2.148679 12 H 2.727428 2.146445 1.083086 2.142355 3.376276 13 C 1.518357 2.529477 3.304068 4.533746 5.055789 14 H 2.141214 3.466301 4.247380 5.541501 6.102668 15 H 2.153722 2.767237 3.072693 4.246508 4.975164 16 H 2.149076 2.777413 3.711988 4.742101 4.998341 17 O 1.420935 2.433850 2.865672 4.224079 5.012280 18 C 2.269694 3.007806 3.545414 4.725294 5.338325 19 C 2.321798 3.198569 4.216710 5.332180 5.605148 20 O 1.427442 2.434054 3.692158 4.827730 5.013538 21 H 3.054760 3.507522 4.531789 5.438223 5.499457 22 H 3.059716 4.175760 5.198848 6.374521 6.673179 23 H 2.746202 2.905133 3.197893 4.159791 4.747071 24 H 3.180306 4.042385 4.432632 5.617015 6.332918 6 7 8 9 10 6 C 0.000000 7 C 1.391826 0.000000 8 H 2.144983 1.082479 0.000000 9 H 1.081764 2.152215 2.475543 0.000000 10 Br 2.868325 4.169745 5.013176 2.972713 0.000000 11 H 3.395108 3.862861 4.945304 4.287395 2.971840 12 H 3.863280 3.381924 4.276217 4.945032 5.010548 13 C 4.606749 3.402843 3.506609 5.424560 6.914972 14 H 5.608738 4.333742 4.283676 6.393393 7.980078 15 H 4.810215 3.809904 4.167116 5.715009 6.751595 16 H 4.366336 3.222263 3.145195 5.031803 6.777884 17 O 4.799803 3.655274 3.973435 5.743559 6.883561 18 C 5.018010 3.922331 4.102398 5.853455 7.135877 19 C 4.906054 3.664588 3.426407 5.540411 7.419035 20 O 4.195190 2.820088 2.480159 4.830064 6.885437 21 H 4.708857 3.628548 3.304242 5.194799 7.185034 22 H 5.932792 4.648267 4.283578 6.523752 8.498825 23 H 4.572197 3.712900 4.068721 5.406525 6.423280 24 H 6.087474 5.009450 5.169183 6.928603 8.093167 11 12 13 14 15 11 H 0.000000 12 H 2.472531 0.000000 13 C 5.315009 3.336748 0.000000 14 H 6.289228 4.129156 1.090052 0.000000 15 H 4.858884 2.888272 1.090519 1.780837 0.000000 16 H 5.603675 3.995515 1.090323 1.779686 1.770952 17 O 4.875742 2.572968 2.389858 2.603872 2.680742 18 C 5.404063 3.437331 3.567887 3.697549 4.043526 19 C 6.200151 4.415665 3.540176 3.584909 4.355347 20 O 5.784715 4.034927 2.399404 2.627652 3.346931 21 H 6.334150 4.904276 4.377888 4.555724 5.190403 22 H 7.225793 5.293016 3.977311 3.718503 4.854769 23 H 4.779094 3.195130 4.183082 4.529467 4.535674 24 H 6.183535 4.124996 4.272545 4.179781 4.682536 16 17 18 19 20 16 H 0.000000 17 O 3.334169 0.000000 18 C 4.352640 1.426058 0.000000 19 C 4.027932 2.323670 1.535438 0.000000 20 O 2.666785 2.264820 2.344174 1.432799 0.000000 21 H 4.712156 3.200354 2.197422 1.092574 2.079351 22 H 4.473126 2.920135 2.198119 1.092067 2.054929 23 H 4.890491 2.081277 1.094970 2.189609 2.948036 24 H 5.153900 2.044814 1.088754 2.210342 3.213303 21 22 23 24 21 H 0.000000 22 H 1.781096 0.000000 23 H 2.379674 3.041982 0.000000 24 H 2.869161 2.412957 1.782168 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495922 0.329671 -0.452759 2 6 0 -0.978224 0.198627 -0.282470 3 6 0 -0.259153 1.188383 0.386804 4 6 0 1.123164 1.106698 0.511925 5 6 0 1.788456 0.023124 -0.044394 6 6 0 1.097079 -0.973149 -0.716875 7 6 0 -0.286776 -0.878592 -0.831699 8 1 0 -0.836203 -1.655935 -1.347091 9 1 0 1.625845 -1.814852 -1.143672 10 35 0 3.696496 -0.099470 0.123960 11 1 0 1.672854 1.875786 1.037780 12 1 0 -0.786030 2.026322 0.826501 13 6 0 -2.861707 1.190577 -1.648773 14 1 0 -3.946902 1.265546 -1.719090 15 1 0 -2.434064 2.187827 -1.539933 16 1 0 -2.469437 0.741845 -2.561772 17 8 0 -3.090557 0.887935 0.710773 18 6 0 -3.282482 -0.203359 1.608482 19 6 0 -3.590390 -1.381019 0.672598 20 8 0 -3.096549 -0.956437 -0.603633 21 1 0 -3.088881 -2.300852 0.982618 22 1 0 -4.661846 -1.569832 0.578029 23 1 0 -2.376527 -0.382259 2.196868 24 1 0 -4.103593 0.050109 2.277000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7639168 0.2368089 0.2349202 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1060.7092036994 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.75D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.09D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001288 -0.000166 -0.000384 Ang= -0.16 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42407653 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226527 0.000156067 -0.000004192 2 6 0.000013195 -0.000023098 -0.000018462 3 6 -0.000020973 -0.000007949 -0.000098041 4 6 -0.000046361 -0.000020494 0.000116955 5 6 0.000100467 0.000068717 -0.000029480 6 6 -0.000046666 -0.000033539 -0.000109134 7 6 -0.000047584 -0.000001560 0.000133539 8 1 0.000021805 -0.000011398 -0.000019768 9 1 0.000009006 0.000004271 0.000013056 10 35 -0.000011921 -0.000001782 0.000005860 11 1 0.000001837 0.000002019 -0.000007272 12 1 0.000009142 -0.000001536 0.000013797 13 6 -0.000015265 0.000010471 -0.000012734 14 1 0.000001994 0.000000681 0.000002669 15 1 0.000003069 -0.000003325 0.000001014 16 1 -0.000001746 0.000004605 0.000004567 17 8 0.000038785 -0.000145422 0.000103201 18 6 -0.000139440 0.000105264 -0.000044124 19 6 0.000062740 -0.000027358 0.000027188 20 8 -0.000194160 -0.000036390 -0.000070012 21 1 -0.000006852 -0.000008485 0.000014854 22 1 0.000001363 0.000004135 0.000007266 23 1 0.000017196 -0.000015442 -0.000014913 24 1 0.000023839 -0.000018453 -0.000015834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226527 RMS 0.000061679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167661 RMS 0.000025726 Search for a local minimum. Step number 18 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -3.95D-06 DEPred=-3.60D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.4000D+00 3.0886D-01 Trust test= 1.10D+00 RLast= 1.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00026 0.00207 0.00249 0.00834 0.01868 Eigenvalues --- 0.02751 0.02819 0.02835 0.02843 0.02856 Eigenvalues --- 0.02867 0.02871 0.02907 0.04785 0.05107 Eigenvalues --- 0.05567 0.05651 0.05713 0.05988 0.06072 Eigenvalues --- 0.08635 0.09988 0.10698 0.11141 0.11311 Eigenvalues --- 0.12382 0.15258 0.15746 0.15869 0.16022 Eigenvalues --- 0.16034 0.16076 0.16135 0.16419 0.19007 Eigenvalues --- 0.20837 0.21877 0.22104 0.23075 0.24194 Eigenvalues --- 0.24854 0.26084 0.28670 0.28984 0.30855 Eigenvalues --- 0.31655 0.31835 0.31959 0.32130 0.32154 Eigenvalues --- 0.32331 0.32580 0.33192 0.33262 0.33565 Eigenvalues --- 0.33856 0.35309 0.38185 0.40580 0.44712 Eigenvalues --- 0.50618 0.51411 0.51608 0.56554 0.56865 Eigenvalues --- 0.58494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.55100587D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20376 0.27292 -0.61689 0.02645 0.19259 RFO-DIIS coefs: -0.07882 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00491831 RMS(Int)= 0.00001665 Iteration 2 RMS(Cart)= 0.00001933 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89664 -0.00000 -0.00007 0.00003 -0.00004 2.89659 R2 2.86928 -0.00002 -0.00018 0.00002 -0.00015 2.86912 R3 2.68518 -0.00011 0.00014 -0.00046 -0.00031 2.68487 R4 2.69747 0.00017 -0.00017 0.00023 0.00008 2.69755 R5 2.63521 -0.00001 -0.00026 0.00005 -0.00021 2.63500 R6 2.63219 0.00004 0.00028 -0.00003 0.00025 2.63244 R7 2.62742 0.00007 0.00021 0.00006 0.00026 2.62768 R8 2.04674 -0.00000 0.00004 -0.00003 0.00001 2.04674 R9 2.62273 -0.00007 -0.00021 -0.00006 -0.00026 2.62247 R10 2.04421 -0.00000 0.00001 -0.00001 -0.00000 2.04421 R11 2.62038 0.00006 0.00025 0.00001 0.00025 2.62064 R12 3.62709 0.00001 -0.00003 0.00005 0.00002 3.62710 R13 2.63017 -0.00008 -0.00022 -0.00008 -0.00030 2.62987 R14 2.04424 -0.00000 0.00001 -0.00001 0.00000 2.04424 R15 2.04559 0.00000 0.00005 -0.00002 0.00003 2.04562 R16 2.05990 -0.00000 -0.00002 0.00001 -0.00002 2.05988 R17 2.06078 0.00000 0.00000 -0.00000 0.00000 2.06079 R18 2.06041 -0.00000 -0.00002 0.00001 -0.00000 2.06041 R19 2.69486 0.00009 0.00002 0.00019 0.00020 2.69506 R20 2.90156 -0.00001 0.00106 -0.00015 0.00089 2.90245 R21 2.06919 -0.00002 -0.00008 -0.00003 -0.00011 2.06909 R22 2.05745 0.00000 0.00003 0.00001 0.00004 2.05748 R23 2.70760 -0.00003 -0.00019 -0.00008 -0.00027 2.70733 R24 2.06466 0.00001 0.00011 0.00003 0.00014 2.06480 R25 2.06371 -0.00001 -0.00014 -0.00002 -0.00015 2.06356 A1 1.95467 0.00001 0.00020 -0.00000 0.00020 1.95486 A2 1.93582 0.00001 0.00003 0.00013 0.00015 1.93597 A3 1.92979 -0.00002 0.00029 -0.00012 0.00016 1.92995 A4 1.89803 -0.00001 0.00010 0.00002 0.00011 1.89815 A5 1.90311 -0.00000 -0.00030 -0.00009 -0.00039 1.90273 A6 1.83843 0.00001 -0.00035 0.00006 -0.00028 1.83815 A7 2.09809 -0.00002 -0.00011 0.00018 0.00007 2.09817 A8 2.11043 0.00002 0.00008 -0.00016 -0.00008 2.11034 A9 2.07393 -0.00000 0.00004 -0.00002 0.00002 2.07395 A10 2.11082 -0.00000 0.00007 -0.00006 0.00001 2.11083 A11 2.08646 0.00002 0.00007 0.00001 0.00008 2.08654 A12 2.08583 -0.00001 -0.00014 0.00005 -0.00009 2.08573 A13 2.07873 -0.00001 -0.00008 0.00003 -0.00006 2.07868 A14 2.10271 -0.00000 -0.00004 -0.00004 -0.00008 2.10263 A15 2.10174 0.00001 0.00012 0.00001 0.00014 2.10188 A16 2.11335 0.00001 0.00003 0.00002 0.00004 2.11340 A17 2.08430 0.00001 0.00009 0.00005 0.00014 2.08444 A18 2.08553 -0.00003 -0.00012 -0.00007 -0.00018 2.08534 A19 2.07938 0.00000 0.00006 -0.00004 0.00002 2.07940 A20 2.10210 -0.00002 -0.00015 -0.00003 -0.00019 2.10192 A21 2.10170 0.00001 0.00010 0.00007 0.00017 2.10187 A22 2.11015 0.00000 -0.00011 0.00007 -0.00003 2.11012 A23 2.08420 -0.00003 -0.00019 -0.00002 -0.00021 2.08399 A24 2.08880 0.00002 0.00030 -0.00006 0.00024 2.08904 A25 1.90672 0.00000 -0.00003 0.00001 -0.00003 1.90670 A26 1.92348 0.00001 -0.00017 0.00011 -0.00007 1.92341 A27 1.91726 -0.00001 0.00004 -0.00004 -0.00000 1.91726 A28 1.91128 -0.00000 0.00010 -0.00005 0.00005 1.91133 A29 1.90971 0.00000 0.00014 -0.00006 0.00009 1.90979 A30 1.89531 0.00000 -0.00007 0.00002 -0.00004 1.89527 A31 1.84537 0.00002 0.00065 0.00000 0.00064 1.84600 A32 1.80311 -0.00001 0.00095 -0.00009 0.00080 1.80391 A33 1.93044 -0.00002 -0.00004 -0.00011 -0.00014 1.93031 A34 1.88586 0.00000 -0.00030 -0.00014 -0.00042 1.88543 A35 1.94780 0.00001 -0.00027 0.00020 -0.00006 1.94774 A36 1.98404 0.00001 -0.00015 -0.00002 -0.00016 1.98387 A37 1.90930 0.00000 -0.00013 0.00014 -0.00000 1.90930 A38 1.81988 0.00004 0.00051 0.00009 0.00056 1.82044 A39 1.96137 -0.00001 -0.00063 -0.00006 -0.00068 1.96070 A40 1.96291 -0.00001 0.00045 -0.00004 0.00042 1.96333 A41 1.92199 -0.00001 0.00052 -0.00009 0.00045 1.92243 A42 1.88837 -0.00002 -0.00067 0.00009 -0.00057 1.88781 A43 1.90643 0.00001 -0.00016 0.00001 -0.00015 1.90628 A44 1.89428 -0.00004 -0.00038 -0.00015 -0.00052 1.89376 D1 1.45998 0.00001 0.00324 0.00014 0.00337 1.46335 D2 -1.64007 0.00000 0.00306 0.00020 0.00326 -1.63681 D3 -0.66407 0.00001 0.00296 0.00002 0.00298 -0.66109 D4 2.51907 0.00000 0.00277 0.00009 0.00286 2.52193 D5 -2.69691 0.00000 0.00319 -0.00006 0.00313 -2.69378 D6 0.48623 -0.00000 0.00301 0.00001 0.00301 0.48924 D7 -3.12722 -0.00001 0.00010 -0.00024 -0.00013 -3.12735 D8 -1.02654 -0.00001 0.00010 -0.00022 -0.00013 -1.02667 D9 1.06106 -0.00001 -0.00007 -0.00015 -0.00022 1.06084 D10 -0.98163 0.00000 0.00034 -0.00006 0.00027 -0.98135 D11 1.11905 0.00001 0.00033 -0.00005 0.00028 1.11933 D12 -3.07653 0.00000 0.00016 0.00003 0.00018 -3.07635 D13 1.01445 0.00001 -0.00018 -0.00003 -0.00020 1.01425 D14 3.11513 0.00001 -0.00018 -0.00001 -0.00019 3.11494 D15 -1.08045 0.00001 -0.00035 0.00006 -0.00029 -1.08074 D16 -1.46059 -0.00001 0.00067 0.00015 0.00081 -1.45978 D17 2.66570 -0.00002 0.00034 0.00005 0.00038 2.66609 D18 0.62779 -0.00002 0.00082 0.00011 0.00092 0.62871 D19 1.68970 0.00001 -0.00724 0.00009 -0.00715 1.68254 D20 -2.43712 0.00001 -0.00701 -0.00005 -0.00706 -2.44419 D21 -0.40267 -0.00000 -0.00722 -0.00004 -0.00726 -0.40993 D22 -3.10458 -0.00001 -0.00014 0.00002 -0.00012 -3.10470 D23 0.05081 -0.00001 -0.00016 -0.00011 -0.00027 0.05054 D24 -0.00367 -0.00000 0.00004 -0.00005 -0.00001 -0.00368 D25 -3.13146 -0.00000 0.00002 -0.00018 -0.00016 -3.13163 D26 3.10219 0.00001 0.00016 0.00002 0.00018 3.10237 D27 -0.04860 0.00001 0.00033 0.00002 0.00035 -0.04825 D28 0.00157 0.00000 -0.00002 0.00008 0.00006 0.00164 D29 3.13397 0.00001 0.00015 0.00008 0.00023 3.13420 D30 0.00376 0.00000 0.00001 -0.00007 -0.00006 0.00371 D31 -3.13521 0.00000 0.00023 -0.00017 0.00007 -3.13515 D32 3.13156 0.00000 0.00003 0.00007 0.00009 3.13166 D33 -0.00742 0.00000 0.00025 -0.00003 0.00022 -0.00720 D34 -0.00175 0.00000 -0.00008 0.00015 0.00007 -0.00168 D35 -3.14085 0.00000 -0.00027 0.00025 -0.00002 -3.14086 D36 3.13723 0.00000 -0.00030 0.00025 -0.00005 3.13718 D37 -0.00187 0.00000 -0.00049 0.00035 -0.00014 -0.00201 D38 -0.00030 -0.00000 0.00010 -0.00012 -0.00002 -0.00032 D39 -3.13804 -0.00000 0.00004 -0.00010 -0.00007 -3.13811 D40 3.13880 -0.00000 0.00029 -0.00022 0.00007 3.13887 D41 0.00105 -0.00000 0.00023 -0.00020 0.00003 0.00108 D42 0.00038 -0.00000 -0.00005 0.00000 -0.00005 0.00033 D43 -3.13199 -0.00001 -0.00022 0.00000 -0.00022 -3.13221 D44 3.13813 0.00000 0.00001 -0.00002 -0.00000 3.13812 D45 0.00576 -0.00000 -0.00016 -0.00001 -0.00017 0.00559 D46 -0.58881 0.00001 0.00552 -0.00015 0.00537 -0.58344 D47 1.49765 0.00001 0.00571 -0.00002 0.00569 1.50333 D48 -2.69611 0.00000 0.00534 -0.00001 0.00534 -2.69078 D49 0.33516 -0.00003 -0.00959 0.00009 -0.00950 0.32566 D50 2.41646 -0.00001 -0.00898 0.00001 -0.00897 2.40748 D51 -1.70672 -0.00002 -0.00933 -0.00005 -0.00937 -1.71609 D52 -1.73931 -0.00000 -0.00996 0.00018 -0.00978 -1.74909 D53 0.34198 0.00001 -0.00935 0.00010 -0.00925 0.33273 D54 2.50199 0.00000 -0.00970 0.00004 -0.00965 2.49234 D55 2.37434 -0.00003 -0.00944 -0.00015 -0.00960 2.36473 D56 -1.82756 -0.00001 -0.00883 -0.00023 -0.00907 -1.83663 D57 0.33245 -0.00002 -0.00918 -0.00029 -0.00947 0.32298 D58 0.03799 -0.00000 0.01028 -0.00010 0.01019 0.04818 D59 -2.06982 -0.00001 0.01046 -0.00004 0.01044 -2.05939 D60 2.13086 -0.00000 0.01075 -0.00006 0.01070 2.14156 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.028204 0.001800 NO RMS Displacement 0.004919 0.001200 NO Predicted change in Energy=-6.916171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025805 -0.171569 -0.131485 2 6 0 -0.042120 -0.041673 1.394300 3 6 0 0.936986 0.674479 2.081889 4 6 0 0.914406 0.765379 3.469240 5 6 0 -0.098561 0.127195 4.171002 6 6 0 -1.082785 -0.593289 3.511177 7 6 0 -1.048070 -0.673097 2.122232 8 1 0 -1.816801 -1.225829 1.597506 9 1 0 -1.869350 -1.083957 4.068653 10 35 0 -0.139559 0.247443 6.086174 11 1 0 1.674484 1.327953 3.994568 12 1 0 1.719275 1.177710 1.527035 13 6 0 0.937900 -1.304937 -0.565902 14 1 0 0.964461 -1.347514 -1.654790 15 1 0 1.946321 -1.144696 -0.182956 16 1 0 0.564002 -2.251631 -0.175044 17 8 0 0.483846 1.035980 -0.723607 18 6 0 -0.666749 1.870251 -0.842209 19 6 0 -1.802997 0.871812 -1.108814 20 8 0 -1.276273 -0.387925 -0.675078 21 1 0 -2.708899 1.114128 -0.548012 22 1 0 -2.047833 0.791214 -2.169944 23 1 0 -0.832466 2.431740 0.083049 24 1 0 -0.495257 2.566260 -1.661713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532810 0.000000 3 C 2.538715 1.394382 0.000000 4 C 3.825272 2.423149 1.390509 0.000000 5 C 4.314641 2.782405 2.395052 1.387751 0.000000 6 C 3.830901 2.422484 2.780211 2.415887 1.386782 7 C 2.546366 1.393025 2.399591 2.781179 2.395724 8 H 2.737895 2.143131 3.380701 3.863650 3.377263 9 H 4.697363 3.402541 3.861975 3.395385 2.147803 10 Br 6.233956 4.701783 4.168406 2.868352 1.919381 11 H 4.689458 3.403527 2.151574 1.081747 2.148636 12 H 2.727469 2.146399 1.083089 2.142427 3.376193 13 C 1.518275 2.529559 3.305887 4.535321 5.056038 14 H 2.141117 3.466321 4.248762 5.542789 6.102839 15 H 2.153604 2.767362 3.075334 4.248738 4.975561 16 H 2.149003 2.777434 3.714160 4.744043 4.998592 17 O 1.420769 2.433826 2.864756 4.223574 5.012214 18 C 2.270195 3.007921 3.542906 4.723281 5.337918 19 C 2.321278 3.193858 4.210349 5.324866 5.597859 20 O 1.427484 2.434205 3.691624 4.827480 5.013667 21 H 3.050428 3.495735 4.516873 5.421096 5.482426 22 H 3.063043 4.173778 5.196234 6.369923 6.666947 23 H 2.749522 2.908917 3.195980 4.158679 4.749832 24 H 3.179436 4.043002 4.432235 5.617562 6.334586 6 7 8 9 10 6 C 0.000000 7 C 1.391668 0.000000 8 H 2.144999 1.082496 0.000000 9 H 1.081766 2.152175 2.475774 0.000000 10 Br 2.868295 4.169607 5.013164 2.972406 0.000000 11 H 3.395198 3.862919 4.945379 4.287372 2.972049 12 H 3.863263 3.382004 4.276190 4.945017 5.010630 13 C 4.605669 3.401378 3.503566 5.422969 6.915268 14 H 5.607788 4.332554 4.281081 6.392007 7.980306 15 H 4.808966 3.808238 4.163858 5.713074 6.752107 16 H 4.364657 3.219942 3.140450 5.029277 6.778143 17 O 4.800234 3.656025 3.974459 5.744338 6.883571 18 C 5.019370 3.924530 4.106158 5.855779 7.135399 19 C 4.899954 3.660099 3.424099 5.534944 7.411122 20 O 4.195753 2.821054 2.481711 4.831065 6.885517 21 H 4.694308 3.617005 3.297647 5.181700 7.166943 22 H 5.926491 4.643975 4.279662 6.516764 8.491212 23 H 4.578812 3.720856 4.079252 5.414821 6.425635 24 H 6.089888 5.011715 5.171936 6.931761 8.095258 11 12 13 14 15 11 H 0.000000 12 H 2.472508 0.000000 13 C 5.317194 3.339830 0.000000 14 H 6.291065 4.131647 1.090044 0.000000 15 H 4.862056 2.892955 1.090521 1.780864 0.000000 16 H 5.606448 3.999014 1.090321 1.779731 1.770925 17 O 4.874837 2.571334 2.389755 2.603678 2.680762 18 C 5.400913 3.433080 3.568341 3.697992 4.043841 19 C 6.192370 4.409952 3.541964 3.589195 4.356708 20 O 5.784185 4.034083 2.399040 2.627078 3.346640 21 H 6.316233 4.890663 4.376224 4.558312 5.187159 22 H 7.221145 5.292271 3.985147 3.730074 4.863037 23 H 4.775261 3.188898 4.185461 4.531202 4.536883 24 H 6.183421 4.123146 4.270937 4.177134 4.681797 16 17 18 19 20 16 H 0.000000 17 O 3.334027 0.000000 18 C 4.353133 1.426164 0.000000 19 C 4.028710 2.324863 1.535910 0.000000 20 O 2.666467 2.264483 2.344954 1.432656 0.000000 21 H 4.709492 3.198525 2.197419 1.092646 2.079597 22 H 4.478862 2.925953 2.198771 1.091987 2.054335 23 H 4.893945 2.081230 1.094913 2.189942 2.953342 24 H 5.152115 2.044613 1.088773 2.210664 3.211019 21 22 23 24 21 H 0.000000 22 H 1.780996 0.000000 23 H 2.378096 3.040464 0.000000 24 H 2.872147 2.412381 1.782134 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.496507 0.327830 -0.454533 2 6 0 -0.978815 0.197697 -0.283707 3 6 0 -0.260300 1.188610 0.384220 4 6 0 1.122146 1.107556 0.509874 5 6 0 1.787806 0.023401 -0.044524 6 6 0 1.096862 -0.974189 -0.715773 7 6 0 -0.286827 -0.880238 -0.831183 8 1 0 -0.836056 -1.658317 -1.345708 9 1 0 1.626185 -1.816295 -1.141090 10 35 0 3.695845 -0.098630 0.124347 11 1 0 1.671353 1.877627 1.034792 12 1 0 -0.787475 2.027156 0.822409 13 6 0 -2.862683 1.182879 -1.654519 14 1 0 -3.947904 1.257192 -1.725012 15 1 0 -2.435268 2.180736 -1.550433 16 1 0 -2.470341 0.729958 -2.565414 17 8 0 -3.091300 0.891079 0.706311 18 6 0 -3.282519 -0.195592 1.609929 19 6 0 -3.582216 -1.381218 0.680687 20 8 0 -3.097253 -0.958944 -0.599546 21 1 0 -3.070747 -2.294380 0.994389 22 1 0 -4.651933 -1.581206 0.590434 23 1 0 -2.378318 -0.366987 2.203122 24 1 0 -4.107344 0.059075 2.273431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7626049 0.2368902 0.2350384 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1060.7660230922 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.75D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.07D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001888 -0.000048 -0.000144 Ang= 0.22 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42407699 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082280 0.000109381 -0.000035787 2 6 -0.000016621 -0.000024962 0.000002126 3 6 0.000014278 0.000019706 0.000001893 4 6 -0.000012380 0.000004196 0.000018932 5 6 0.000013779 0.000006318 -0.000014256 6 6 -0.000013921 -0.000006694 -0.000005631 7 6 0.000007131 0.000014452 0.000007735 8 1 0.000006034 -0.000006871 0.000000751 9 1 0.000005385 0.000000161 0.000001586 10 35 -0.000005644 0.000005288 0.000002548 11 1 0.000002321 -0.000004551 -0.000001002 12 1 -0.000000742 -0.000005926 0.000005503 13 6 0.000000121 -0.000006001 0.000004250 14 1 0.000000746 -0.000000703 0.000003170 15 1 -0.000000375 -0.000000316 -0.000001853 16 1 0.000000395 -0.000000112 -0.000000482 17 8 0.000022759 -0.000113372 0.000050397 18 6 -0.000090649 0.000050952 -0.000012708 19 6 0.000029270 0.000001069 0.000011171 20 8 -0.000056502 -0.000026792 -0.000029106 21 1 -0.000000815 -0.000002452 0.000002053 22 1 -0.000001791 0.000002195 0.000002769 23 1 0.000009221 -0.000004079 -0.000010524 24 1 0.000005721 -0.000010888 -0.000003534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113372 RMS 0.000027998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080084 RMS 0.000012037 Search for a local minimum. Step number 19 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -4.59D-07 DEPred=-6.92D-07 R= 6.64D-01 Trust test= 6.64D-01 RLast= 3.79D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00019 0.00211 0.00247 0.00863 0.01863 Eigenvalues --- 0.02723 0.02822 0.02830 0.02853 0.02863 Eigenvalues --- 0.02867 0.02878 0.02904 0.04775 0.05105 Eigenvalues --- 0.05516 0.05577 0.05704 0.05882 0.06086 Eigenvalues --- 0.08662 0.10035 0.10714 0.11150 0.11318 Eigenvalues --- 0.12435 0.15355 0.15655 0.15757 0.16023 Eigenvalues --- 0.16038 0.16063 0.16133 0.16341 0.19007 Eigenvalues --- 0.20938 0.21664 0.22073 0.23008 0.24197 Eigenvalues --- 0.24533 0.25628 0.28582 0.28963 0.30300 Eigenvalues --- 0.31546 0.31777 0.31901 0.32032 0.32132 Eigenvalues --- 0.32211 0.32351 0.32652 0.33195 0.33304 Eigenvalues --- 0.33816 0.35124 0.38486 0.40164 0.44659 Eigenvalues --- 0.50613 0.51216 0.53352 0.56539 0.56681 Eigenvalues --- 0.58421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.44244030D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.57268 -0.41391 -0.16770 -0.14326 0.23781 RFO-DIIS coefs: -0.08562 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00530811 RMS(Int)= 0.00003805 Iteration 2 RMS(Cart)= 0.00002692 RMS(Int)= 0.00003233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89659 0.00002 0.00005 0.00009 0.00014 2.89673 R2 2.86912 0.00000 -0.00020 0.00009 -0.00010 2.86902 R3 2.68487 -0.00008 -0.00028 -0.00012 -0.00038 2.68449 R4 2.69755 0.00006 -0.00031 0.00002 -0.00030 2.69725 R5 2.63500 0.00002 -0.00011 0.00007 -0.00004 2.63496 R6 2.63244 -0.00001 0.00015 -0.00006 0.00009 2.63253 R7 2.62768 0.00001 0.00017 -0.00005 0.00011 2.62780 R8 2.04674 -0.00001 -0.00001 0.00000 -0.00001 2.04673 R9 2.62247 -0.00001 -0.00015 0.00004 -0.00011 2.62236 R10 2.04421 -0.00000 -0.00001 0.00000 -0.00001 2.04420 R11 2.62064 0.00000 0.00016 -0.00005 0.00010 2.62074 R12 3.62710 0.00000 -0.00001 0.00001 0.00000 3.62711 R13 2.62987 -0.00001 -0.00019 0.00007 -0.00012 2.62975 R14 2.04424 -0.00000 -0.00001 -0.00000 -0.00001 2.04423 R15 2.04562 -0.00000 0.00002 0.00000 0.00002 2.04564 R16 2.05988 -0.00000 -0.00003 0.00000 -0.00003 2.05986 R17 2.06079 -0.00000 -0.00003 0.00000 -0.00002 2.06076 R18 2.06041 -0.00000 -0.00000 0.00000 -0.00000 2.06041 R19 2.69506 0.00007 0.00005 0.00017 0.00024 2.69530 R20 2.90245 -0.00002 0.00107 -0.00011 0.00096 2.90340 R21 2.06909 -0.00001 -0.00009 -0.00003 -0.00012 2.06897 R22 2.05748 -0.00000 0.00000 0.00001 0.00001 2.05749 R23 2.70733 -0.00000 -0.00017 0.00007 -0.00013 2.70720 R24 2.06480 0.00000 0.00012 0.00001 0.00013 2.06494 R25 2.06356 -0.00000 -0.00019 -0.00000 -0.00019 2.06337 A1 1.95486 -0.00000 0.00017 -0.00009 0.00007 1.95493 A2 1.93597 0.00001 0.00004 0.00007 0.00013 1.93610 A3 1.92995 -0.00001 0.00047 -0.00005 0.00043 1.93038 A4 1.89815 -0.00000 0.00011 0.00014 0.00027 1.89842 A5 1.90273 -0.00000 -0.00050 0.00004 -0.00044 1.90229 A6 1.83815 0.00000 -0.00034 -0.00011 -0.00050 1.83765 A7 2.09817 0.00002 0.00019 0.00003 0.00022 2.09838 A8 2.11034 -0.00001 -0.00018 -0.00001 -0.00019 2.11016 A9 2.07395 -0.00001 -0.00001 -0.00002 -0.00003 2.07392 A10 2.11083 -0.00000 0.00000 -0.00001 -0.00001 2.11082 A11 2.08654 0.00000 0.00004 -0.00002 0.00002 2.08656 A12 2.08573 -0.00000 -0.00004 0.00004 -0.00001 2.08573 A13 2.07868 -0.00000 -0.00003 0.00002 -0.00001 2.07867 A14 2.10263 -0.00000 -0.00005 0.00001 -0.00004 2.10258 A15 2.10188 0.00000 0.00008 -0.00003 0.00005 2.10193 A16 2.11340 0.00001 0.00002 0.00000 0.00003 2.11343 A17 2.08444 0.00000 0.00009 -0.00004 0.00006 2.08450 A18 2.08534 -0.00001 -0.00012 0.00003 -0.00009 2.08526 A19 2.07940 -0.00000 0.00000 -0.00003 -0.00003 2.07936 A20 2.10192 -0.00000 -0.00011 0.00004 -0.00007 2.10185 A21 2.10187 0.00000 0.00011 -0.00001 0.00010 2.10197 A22 2.11012 0.00001 0.00001 0.00004 0.00004 2.11016 A23 2.08399 -0.00000 -0.00013 0.00004 -0.00009 2.08391 A24 2.08904 -0.00000 0.00012 -0.00008 0.00004 2.08909 A25 1.90670 -0.00000 -0.00007 -0.00001 -0.00009 1.90661 A26 1.92341 0.00000 -0.00004 -0.00001 -0.00005 1.92336 A27 1.91726 -0.00000 0.00000 0.00005 0.00005 1.91731 A28 1.91133 -0.00000 0.00007 -0.00001 0.00006 1.91139 A29 1.90979 -0.00000 0.00006 -0.00003 0.00003 1.90982 A30 1.89527 0.00000 -0.00002 0.00002 0.00000 1.89527 A31 1.84600 0.00001 0.00015 0.00015 0.00021 1.84621 A32 1.80391 -0.00001 0.00091 -0.00006 0.00075 1.80466 A33 1.93031 -0.00001 -0.00002 -0.00008 -0.00007 1.93023 A34 1.88543 0.00000 -0.00040 0.00011 -0.00025 1.88518 A35 1.94774 0.00001 0.00003 -0.00005 -0.00002 1.94772 A36 1.98387 0.00000 -0.00034 0.00007 -0.00024 1.98364 A37 1.90930 -0.00000 -0.00013 0.00001 -0.00013 1.90916 A38 1.82044 0.00001 0.00055 0.00001 0.00040 1.82085 A39 1.96070 -0.00000 -0.00091 0.00010 -0.00078 1.95992 A40 1.96333 -0.00000 0.00066 -0.00013 0.00058 1.96390 A41 1.92243 0.00000 0.00065 0.00005 0.00076 1.92319 A42 1.88781 -0.00001 -0.00072 -0.00004 -0.00071 1.88710 A43 1.90628 0.00000 -0.00019 0.00000 -0.00021 1.90607 A44 1.89376 -0.00001 -0.00063 0.00008 -0.00080 1.89296 D1 1.46335 0.00000 0.00171 -0.00001 0.00170 1.46505 D2 -1.63681 0.00000 0.00159 0.00011 0.00170 -1.63511 D3 -0.66109 0.00000 0.00141 -0.00017 0.00122 -0.65987 D4 2.52193 0.00000 0.00130 -0.00005 0.00122 2.52315 D5 -2.69378 -0.00000 0.00152 -0.00006 0.00149 -2.69229 D6 0.48924 -0.00001 0.00140 0.00007 0.00149 0.49073 D7 -3.12735 -0.00001 0.00012 0.00001 0.00012 -3.12723 D8 -1.02667 -0.00001 0.00013 -0.00002 0.00011 -1.02657 D9 1.06084 -0.00001 0.00009 0.00002 0.00011 1.06094 D10 -0.98135 0.00000 0.00036 0.00013 0.00051 -0.98084 D11 1.11933 0.00000 0.00037 0.00011 0.00050 1.11983 D12 -3.07635 0.00000 0.00033 0.00015 0.00050 -3.07585 D13 1.01425 0.00000 -0.00024 0.00010 -0.00016 1.01409 D14 3.11494 0.00000 -0.00023 0.00007 -0.00018 3.11476 D15 -1.08074 0.00001 -0.00027 0.00011 -0.00018 -1.08092 D16 -1.45978 -0.00000 0.00241 0.00000 0.00240 -1.45738 D17 2.66609 -0.00000 0.00209 -0.00003 0.00205 2.66814 D18 0.62871 -0.00000 0.00279 -0.00008 0.00269 0.63140 D19 1.68254 0.00000 -0.00956 -0.00001 -0.00957 1.67297 D20 -2.44419 -0.00000 -0.00937 -0.00013 -0.00950 -2.45369 D21 -0.40993 -0.00001 -0.00966 -0.00000 -0.00966 -0.41959 D22 -3.10470 -0.00000 -0.00008 0.00005 -0.00004 -3.10474 D23 0.05054 -0.00001 -0.00023 -0.00002 -0.00026 0.05028 D24 -0.00368 -0.00000 0.00003 -0.00007 -0.00004 -0.00372 D25 -3.13163 -0.00000 -0.00012 -0.00014 -0.00026 -3.13189 D26 3.10237 0.00000 0.00016 -0.00004 0.00012 3.10248 D27 -0.04825 0.00001 0.00038 -0.00007 0.00031 -0.04794 D28 0.00164 0.00000 0.00004 0.00008 0.00011 0.00175 D29 3.13420 0.00000 0.00025 0.00005 0.00031 3.13451 D30 0.00371 -0.00000 -0.00008 0.00000 -0.00008 0.00363 D31 -3.13515 -0.00000 -0.00002 -0.00013 -0.00015 -3.13530 D32 3.13166 0.00000 0.00007 0.00007 0.00014 3.13179 D33 -0.00720 -0.00000 0.00013 -0.00006 0.00007 -0.00713 D34 -0.00168 0.00000 0.00007 0.00007 0.00014 -0.00154 D35 -3.14086 0.00000 0.00001 0.00013 0.00014 -3.14073 D36 3.13718 0.00000 0.00001 0.00020 0.00020 3.13738 D37 -0.00201 0.00001 -0.00005 0.00025 0.00021 -0.00180 D38 -0.00032 -0.00000 0.00000 -0.00007 -0.00007 -0.00038 D39 -3.13811 -0.00000 -0.00007 -0.00007 -0.00014 -3.13825 D40 3.13887 -0.00000 0.00006 -0.00013 -0.00007 3.13880 D41 0.00108 -0.00000 -0.00001 -0.00013 -0.00014 0.00093 D42 0.00033 -0.00000 -0.00005 -0.00001 -0.00006 0.00027 D43 -3.13221 -0.00000 -0.00027 0.00002 -0.00025 -3.13246 D44 3.13812 0.00000 0.00002 -0.00000 0.00001 3.13814 D45 0.00559 -0.00000 -0.00020 0.00002 -0.00018 0.00541 D46 -0.58344 -0.00000 0.00475 0.00010 0.00489 -0.57855 D47 1.50333 0.00000 0.00528 -0.00003 0.00525 1.50858 D48 -2.69078 0.00000 0.00486 0.00001 0.00489 -2.68589 D49 0.32566 -0.00001 -0.01021 -0.00017 -0.01038 0.31528 D50 2.40748 -0.00001 -0.00956 -0.00005 -0.00963 2.39785 D51 -1.71609 -0.00001 -0.01001 -0.00006 -0.01006 -1.72616 D52 -1.74909 -0.00000 -0.01072 -0.00001 -0.01072 -1.75981 D53 0.33273 0.00000 -0.01008 0.00011 -0.00998 0.32276 D54 2.49234 0.00000 -0.01052 0.00009 -0.01040 2.48194 D55 2.36473 -0.00001 -0.01029 -0.00004 -0.01034 2.35440 D56 -1.83663 -0.00001 -0.00965 0.00008 -0.00959 -1.84622 D57 0.32298 -0.00001 -0.01009 0.00006 -0.01002 0.31296 D58 0.04818 -0.00000 0.01211 0.00009 0.01217 0.06036 D59 -2.05939 -0.00000 0.01253 -0.00007 0.01247 -2.04691 D60 2.14156 -0.00000 0.01282 -0.00007 0.01271 2.15427 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.034010 0.001800 NO RMS Displacement 0.005310 0.001200 NO Predicted change in Energy=-2.990477D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027564 -0.172635 -0.133241 2 6 0 -0.041761 -0.041985 1.392490 3 6 0 0.935701 0.675748 2.080720 4 6 0 0.911601 0.767249 3.468067 5 6 0 -0.101255 0.128162 4.169052 6 6 0 -1.083884 -0.593995 3.508566 7 6 0 -1.047605 -0.674445 2.119762 8 1 0 -1.814905 -1.228649 1.594472 9 1 0 -1.870296 -1.085449 4.065556 10 35 0 -0.144576 0.249343 6.084115 11 1 0 1.670509 1.330950 3.993871 12 1 0 1.718010 1.179583 1.526451 13 6 0 0.939583 -1.306497 -0.566337 14 1 0 0.967151 -1.349392 -1.655173 15 1 0 1.947662 -1.146491 -0.182433 16 1 0 0.564949 -2.252922 -0.175533 17 8 0 0.485951 1.034420 -0.725625 18 6 0 -0.663955 1.870051 -0.842874 19 6 0 -1.803876 0.872872 -1.101300 20 8 0 -1.273660 -0.389022 -0.678447 21 1 0 -2.703481 1.114478 -0.530014 22 1 0 -2.060364 0.795966 -2.159845 23 1 0 -0.824874 2.435528 0.080726 24 1 0 -0.494420 2.562557 -1.665756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532883 0.000000 3 C 2.538916 1.394358 0.000000 4 C 3.825483 2.423176 1.390570 0.000000 5 C 4.314719 2.782407 2.395049 1.387692 0.000000 6 C 3.830877 2.422501 2.780237 2.415903 1.386836 7 C 2.546336 1.393073 2.399594 2.781168 2.395693 8 H 2.737672 2.143130 3.380680 3.863651 3.377276 9 H 4.697339 3.402593 3.861996 3.395355 2.147806 10 Br 6.234037 4.701786 4.168452 2.868353 1.919382 11 H 4.689680 3.403528 2.151599 1.081744 2.148612 12 H 2.727761 2.146385 1.083084 2.142472 3.376174 13 C 1.518220 2.529630 3.306996 4.536256 5.056234 14 H 2.140995 3.466333 4.249597 5.543541 6.102971 15 H 2.153507 2.767331 3.076765 4.249938 4.975764 16 H 2.148991 2.777594 3.715541 4.745252 4.998881 17 O 1.420570 2.433832 2.864698 4.223696 5.012383 18 C 2.270318 3.006636 3.540150 4.720462 5.335749 19 C 2.320430 3.187633 4.203498 5.316398 5.588392 20 O 1.427325 2.434500 3.691614 4.827619 5.014007 21 H 3.045110 3.481118 4.500230 5.401300 5.461284 22 H 3.066718 4.170852 5.193578 6.364495 6.658755 23 H 2.752262 2.910681 3.193185 4.156029 4.749945 24 H 3.178418 4.042450 4.431859 5.617487 6.334496 6 7 8 9 10 6 C 0.000000 7 C 1.391604 0.000000 8 H 2.144978 1.082506 0.000000 9 H 1.081762 2.152175 2.475849 0.000000 10 Br 2.868271 4.169525 5.013118 2.972265 0.000000 11 H 3.395235 3.862906 4.945379 4.287356 2.972125 12 H 3.863285 3.382021 4.276177 4.945034 5.010676 13 C 4.605096 3.400520 3.501765 5.422058 6.915530 14 H 5.607278 4.331852 4.279557 6.391206 7.980506 15 H 4.808222 3.807172 4.161857 5.711912 6.752440 16 H 4.363859 3.218742 3.137795 5.027946 6.778492 17 O 4.800468 3.656261 3.974703 5.744664 6.883783 18 C 5.018256 3.924139 4.106980 5.855163 7.132996 19 C 4.890905 3.652585 3.418143 5.525924 7.400828 20 O 4.196320 2.821798 2.482757 4.831827 6.885825 21 H 4.674623 3.600484 3.285309 5.162668 7.144450 22 H 5.917465 4.637115 4.272495 6.506264 8.481269 23 H 4.582050 3.725481 4.086291 5.419323 6.425177 24 H 6.089736 5.011421 5.171654 6.931733 8.095298 11 12 13 14 15 11 H 0.000000 12 H 2.472515 0.000000 13 C 5.318447 3.341602 0.000000 14 H 6.292110 4.133066 1.090030 0.000000 15 H 4.863748 2.895452 1.090509 1.780880 0.000000 16 H 5.608060 4.001048 1.090320 1.779739 1.770914 17 O 4.874911 2.571165 2.389779 2.603492 2.681050 18 C 5.397634 3.429899 3.569070 3.699344 4.044286 19 C 6.184008 4.404865 3.544348 3.594972 4.358461 20 O 5.784202 4.033880 2.398494 2.626317 3.346148 21 H 6.296363 4.876769 4.374283 4.561818 5.183235 22 H 7.216221 5.292642 3.994910 3.744743 4.873148 23 H 4.770717 3.183360 4.187451 4.533245 4.537297 24 H 6.183458 4.122821 4.270207 4.176080 4.681992 16 17 18 19 20 16 H 0.000000 17 O 3.333985 0.000000 18 C 4.353671 1.426293 0.000000 19 C 4.029760 2.326056 1.536415 0.000000 20 O 2.665995 2.263768 2.345674 1.432589 0.000000 21 H 4.706131 3.196428 2.197372 1.092717 2.080128 22 H 4.486143 2.932161 2.199552 1.091888 2.053690 23 H 4.896819 2.081242 1.094850 2.190325 2.959026 24 H 5.150909 2.044548 1.088779 2.210955 3.208397 21 22 23 24 21 H 0.000000 22 H 1.780842 0.000000 23 H 2.376413 3.038874 0.000000 24 H 2.875203 2.411876 1.782003 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.497530 0.329723 -0.453654 2 6 0 -0.979746 0.199238 -0.283261 3 6 0 -0.261415 1.186862 0.389669 4 6 0 1.121094 1.105346 0.514999 5 6 0 1.786875 0.024067 -0.044698 6 6 0 1.096101 -0.970244 -0.721078 7 6 0 -0.287520 -0.875837 -0.836155 8 1 0 -0.836648 -1.651224 -1.354857 9 1 0 1.625643 -1.810067 -1.150604 10 35 0 3.694895 -0.098796 0.123801 11 1 0 1.670147 1.872931 1.043701 12 1 0 -0.788687 2.023235 0.831862 13 6 0 -2.863921 1.188668 -1.650718 14 1 0 -3.949152 1.263060 -1.720750 15 1 0 -2.436576 2.186192 -1.543333 16 1 0 -2.471662 0.738846 -2.563183 17 8 0 -3.092557 0.888337 0.709064 18 6 0 -3.280786 -0.201181 1.610080 19 6 0 -3.571724 -1.387621 0.678262 20 8 0 -3.098542 -0.956224 -0.603262 21 1 0 -3.048335 -2.295637 0.987456 22 1 0 -4.639315 -1.599928 0.592272 23 1 0 -2.377606 -0.368705 2.205813 24 1 0 -4.108929 0.048115 2.271495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7609588 0.2370252 0.2351953 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1060.8663398321 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.75D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.06D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001935 -0.000100 -0.000171 Ang= -0.22 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3112.42407750 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020475 0.000015086 -0.000030506 2 6 -0.000030435 -0.000027822 0.000007961 3 6 0.000014695 0.000016570 0.000031317 4 6 0.000010643 0.000011080 -0.000029923 5 6 -0.000028572 -0.000019093 -0.000002340 6 6 0.000009844 0.000012604 0.000034292 7 6 0.000020646 0.000014011 -0.000037636 8 1 -0.000001970 -0.000006339 0.000004314 9 1 0.000000043 -0.000001984 -0.000002738 10 35 -0.000000384 0.000006007 0.000001012 11 1 0.000000313 -0.000001459 0.000002538 12 1 -0.000001972 -0.000000497 -0.000001001 13 6 0.000003781 -0.000001388 0.000002625 14 1 0.000002970 -0.000001884 -0.000001646 15 1 0.000001356 0.000001298 -0.000002716 16 1 0.000000339 0.000002844 0.000001178 17 8 0.000018717 -0.000020023 0.000038328 18 6 -0.000041441 0.000022160 -0.000031224 19 6 0.000006562 0.000012465 0.000002189 20 8 -0.000025114 -0.000006345 0.000015176 21 1 0.000003902 -0.000017349 0.000006568 22 1 0.000002398 0.000001045 -0.000002802 23 1 0.000003541 -0.000002285 -0.000001515 24 1 0.000009664 -0.000008700 -0.000003451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041441 RMS 0.000015753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025169 RMS 0.000006379 Search for a local minimum. Step number 20 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -5.12D-07 DEPred=-2.99D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 4.22D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00015 0.00210 0.00246 0.00867 0.01848 Eigenvalues --- 0.02576 0.02819 0.02830 0.02853 0.02856 Eigenvalues --- 0.02864 0.02870 0.02908 0.04737 0.05075 Eigenvalues --- 0.05357 0.05574 0.05700 0.05831 0.06106 Eigenvalues --- 0.08707 0.10037 0.10728 0.11153 0.11323 Eigenvalues --- 0.12451 0.15354 0.15540 0.15777 0.16025 Eigenvalues --- 0.16041 0.16055 0.16134 0.16296 0.18976 Eigenvalues --- 0.20969 0.21419 0.22056 0.22854 0.23984 Eigenvalues --- 0.24262 0.25312 0.28158 0.29012 0.30361 Eigenvalues --- 0.31438 0.31719 0.31901 0.32006 0.32133 Eigenvalues --- 0.32203 0.32343 0.32645 0.33195 0.33302 Eigenvalues --- 0.33820 0.35203 0.38208 0.39800 0.44464 Eigenvalues --- 0.50569 0.51031 0.54212 0.56572 0.56631 Eigenvalues --- 0.58312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.13345936D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78510 0.43339 -0.01972 -0.25778 0.05902 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00181553 RMS(Int)= 0.00000873 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89673 0.00001 -0.00010 0.00012 0.00001 2.89674 R2 2.86902 0.00000 -0.00004 -0.00001 -0.00005 2.86898 R3 2.68449 -0.00001 0.00001 -0.00005 -0.00004 2.68445 R4 2.69725 0.00001 -0.00001 -0.00011 -0.00012 2.69714 R5 2.63496 0.00002 -0.00015 0.00012 -0.00004 2.63492 R6 2.63253 -0.00002 0.00016 -0.00011 0.00005 2.63257 R7 2.62780 -0.00002 0.00012 -0.00009 0.00004 2.62783 R8 2.04673 -0.00000 0.00001 -0.00001 -0.00000 2.04673 R9 2.62236 0.00002 -0.00011 0.00008 -0.00003 2.62233 R10 2.04420 0.00000 -0.00001 0.00001 0.00000 2.04420 R11 2.62074 -0.00002 0.00014 -0.00010 0.00004 2.62078 R12 3.62711 0.00000 -0.00003 0.00003 -0.00000 3.62710 R13 2.62975 0.00002 -0.00012 0.00009 -0.00003 2.62972 R14 2.04423 -0.00000 -0.00000 0.00000 -0.00000 2.04423 R15 2.04564 0.00000 -0.00000 0.00001 0.00001 2.04565 R16 2.05986 0.00000 -0.00001 0.00001 0.00000 2.05986 R17 2.06076 -0.00000 0.00000 -0.00001 -0.00001 2.06076 R18 2.06041 -0.00000 -0.00001 0.00000 -0.00001 2.06040 R19 2.69530 0.00003 -0.00003 0.00005 0.00003 2.69533 R20 2.90340 -0.00001 0.00041 -0.00005 0.00036 2.90376 R21 2.06897 -0.00000 -0.00001 -0.00001 -0.00003 2.06894 R22 2.05749 -0.00000 0.00001 -0.00000 0.00001 2.05750 R23 2.70720 0.00000 -0.00012 0.00003 -0.00010 2.70710 R24 2.06494 -0.00000 0.00004 -0.00001 0.00003 2.06497 R25 2.06337 0.00000 -0.00005 -0.00000 -0.00005 2.06332 A1 1.95493 0.00000 0.00016 -0.00009 0.00006 1.95499 A2 1.93610 0.00000 -0.00002 0.00004 0.00003 1.93613 A3 1.93038 -0.00001 0.00001 0.00005 0.00007 1.93045 A4 1.89842 -0.00000 0.00004 -0.00005 -0.00001 1.89841 A5 1.90229 0.00000 -0.00003 -0.00007 -0.00010 1.90219 A6 1.83765 0.00000 -0.00018 0.00013 -0.00006 1.83760 A7 2.09838 0.00000 0.00005 0.00003 0.00008 2.09846 A8 2.11016 -0.00000 -0.00007 0.00000 -0.00007 2.11008 A9 2.07392 -0.00000 0.00002 -0.00003 -0.00000 2.07392 A10 2.11082 -0.00000 0.00001 -0.00001 0.00000 2.11083 A11 2.08656 -0.00000 0.00002 -0.00003 -0.00001 2.08655 A12 2.08573 0.00000 -0.00003 0.00004 0.00000 2.08573 A13 2.07867 0.00000 -0.00002 0.00002 -0.00000 2.07867 A14 2.10258 0.00000 -0.00005 0.00003 -0.00001 2.10257 A15 2.10193 -0.00000 0.00006 -0.00005 0.00001 2.10194 A16 2.11343 0.00000 -0.00000 0.00000 0.00000 2.11343 A17 2.08450 -0.00001 0.00006 -0.00004 0.00001 2.08451 A18 2.08526 0.00000 -0.00006 0.00004 -0.00001 2.08524 A19 2.07936 -0.00000 0.00002 -0.00002 -0.00000 2.07936 A20 2.10185 0.00000 -0.00007 0.00005 -0.00001 2.10183 A21 2.10197 -0.00000 0.00005 -0.00003 0.00002 2.10198 A22 2.11016 0.00000 -0.00004 0.00004 0.00000 2.11016 A23 2.08391 0.00001 -0.00003 0.00004 0.00001 2.08391 A24 2.08909 -0.00001 0.00007 -0.00008 -0.00001 2.08908 A25 1.90661 0.00000 -0.00004 0.00003 -0.00001 1.90660 A26 1.92336 0.00000 -0.00006 0.00000 -0.00006 1.92330 A27 1.91731 -0.00000 0.00007 -0.00005 0.00002 1.91733 A28 1.91139 -0.00000 0.00001 -0.00000 0.00000 1.91140 A29 1.90982 0.00000 0.00004 -0.00001 0.00003 1.90985 A30 1.89527 0.00000 -0.00001 0.00003 0.00001 1.89528 A31 1.84621 0.00000 0.00036 -0.00008 0.00025 1.84647 A32 1.80466 -0.00000 0.00034 0.00002 0.00033 1.80499 A33 1.93023 -0.00001 0.00002 -0.00007 -0.00003 1.93020 A34 1.88518 -0.00000 -0.00013 -0.00005 -0.00017 1.88501 A35 1.94772 -0.00000 -0.00012 0.00008 -0.00003 1.94768 A36 1.98364 0.00001 -0.00006 -0.00001 -0.00006 1.98358 A37 1.90916 0.00000 -0.00003 0.00001 -0.00003 1.90914 A38 1.82085 0.00001 0.00019 0.00003 0.00018 1.82102 A39 1.95992 0.00001 -0.00024 0.00003 -0.00021 1.95971 A40 1.96390 -0.00000 0.00013 0.00003 0.00017 1.96408 A41 1.92319 -0.00001 0.00014 -0.00007 0.00009 1.92328 A42 1.88710 -0.00000 -0.00016 -0.00005 -0.00019 1.88690 A43 1.90607 0.00000 -0.00006 0.00003 -0.00003 1.90605 A44 1.89296 -0.00000 -0.00005 -0.00007 -0.00018 1.89278 D1 1.46505 0.00000 0.00116 -0.00013 0.00102 1.46607 D2 -1.63511 -0.00000 0.00115 -0.00016 0.00099 -1.63412 D3 -0.65987 0.00000 0.00100 -0.00003 0.00097 -0.65890 D4 2.52315 0.00000 0.00100 -0.00005 0.00094 2.52409 D5 -2.69229 0.00000 0.00123 -0.00025 0.00098 -2.69131 D6 0.49073 0.00000 0.00122 -0.00028 0.00095 0.49168 D7 -3.12723 -0.00000 -0.00019 -0.00003 -0.00023 -3.12746 D8 -1.02657 -0.00000 -0.00025 -0.00001 -0.00027 -1.02683 D9 1.06094 -0.00000 -0.00026 -0.00001 -0.00027 1.06067 D10 -0.98084 -0.00000 -0.00008 -0.00008 -0.00016 -0.98100 D11 1.11983 -0.00000 -0.00014 -0.00006 -0.00019 1.11963 D12 -3.07585 -0.00000 -0.00015 -0.00005 -0.00020 -3.07605 D13 1.01409 0.00000 -0.00029 0.00001 -0.00028 1.01381 D14 3.11476 0.00000 -0.00035 0.00003 -0.00032 3.11444 D15 -1.08092 0.00000 -0.00035 0.00003 -0.00032 -1.08124 D16 -1.45738 -0.00000 0.00028 -0.00020 0.00007 -1.45730 D17 2.66814 -0.00001 0.00007 -0.00008 -0.00002 2.66812 D18 0.63140 -0.00001 0.00018 -0.00004 0.00013 0.63153 D19 1.67297 0.00001 -0.00275 0.00017 -0.00258 1.67039 D20 -2.45369 0.00001 -0.00257 0.00004 -0.00253 -2.45622 D21 -0.41959 0.00000 -0.00263 0.00001 -0.00262 -0.42221 D22 -3.10474 -0.00000 0.00008 -0.00010 -0.00003 -3.10477 D23 0.05028 -0.00000 0.00005 -0.00012 -0.00007 0.05021 D24 -0.00372 -0.00000 0.00008 -0.00008 0.00000 -0.00372 D25 -3.13189 -0.00000 0.00005 -0.00009 -0.00004 -3.13192 D26 3.10248 0.00000 -0.00007 0.00013 0.00006 3.10255 D27 -0.04794 0.00000 -0.00008 0.00016 0.00008 -0.04787 D28 0.00175 0.00000 -0.00007 0.00010 0.00003 0.00178 D29 3.13451 0.00000 -0.00009 0.00013 0.00004 3.13455 D30 0.00363 -0.00000 -0.00000 -0.00003 -0.00003 0.00359 D31 -3.13530 -0.00000 0.00009 -0.00011 -0.00003 -3.13532 D32 3.13179 -0.00000 0.00002 -0.00002 0.00001 3.13180 D33 -0.00713 -0.00000 0.00011 -0.00010 0.00001 -0.00711 D34 -0.00154 0.00000 -0.00008 0.00011 0.00003 -0.00151 D35 -3.14073 0.00000 -0.00015 0.00017 0.00002 -3.14071 D36 3.13738 0.00000 -0.00017 0.00019 0.00002 3.13740 D37 -0.00180 0.00000 -0.00024 0.00025 0.00001 -0.00179 D38 -0.00038 -0.00000 0.00009 -0.00008 0.00000 -0.00038 D39 -3.13825 -0.00000 0.00008 -0.00010 -0.00002 -3.13827 D40 3.13880 -0.00000 0.00015 -0.00014 0.00002 3.13882 D41 0.00093 -0.00000 0.00015 -0.00016 -0.00001 0.00093 D42 0.00027 -0.00000 -0.00001 -0.00003 -0.00003 0.00024 D43 -3.13246 -0.00000 0.00000 -0.00005 -0.00005 -3.13251 D44 3.13814 -0.00000 0.00000 -0.00001 -0.00001 3.13813 D45 0.00541 -0.00000 0.00001 -0.00004 -0.00002 0.00538 D46 -0.57855 0.00001 0.00218 0.00007 0.00225 -0.57630 D47 1.50858 0.00001 0.00224 0.00014 0.00239 1.51097 D48 -2.68589 0.00000 0.00213 0.00009 0.00223 -2.68366 D49 0.31528 -0.00001 -0.00370 -0.00001 -0.00371 0.31157 D50 2.39785 -0.00001 -0.00353 -0.00007 -0.00361 2.39424 D51 -1.72616 -0.00001 -0.00369 0.00001 -0.00367 -1.72983 D52 -1.75981 0.00000 -0.00387 0.00001 -0.00385 -1.76367 D53 0.32276 -0.00000 -0.00370 -0.00004 -0.00375 0.31901 D54 2.48194 0.00000 -0.00386 0.00004 -0.00381 2.47812 D55 2.35440 -0.00001 -0.00368 -0.00007 -0.00375 2.35065 D56 -1.84622 -0.00001 -0.00351 -0.00012 -0.00364 -1.84986 D57 0.31296 -0.00000 -0.00367 -0.00004 -0.00370 0.30925 D58 0.06036 -0.00000 0.00388 -0.00002 0.00386 0.06421 D59 -2.04691 -0.00001 0.00398 -0.00002 0.00396 -2.04296 D60 2.15427 -0.00000 0.00406 0.00001 0.00406 2.15832 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.010630 0.001800 NO RMS Displacement 0.001816 0.001200 NO Predicted change in Energy=-7.724597D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027983 -0.172910 -0.133606 2 6 0 -0.041709 -0.042141 1.392105 3 6 0 0.935017 0.676390 2.080509 4 6 0 0.910500 0.768001 3.467861 5 6 0 -0.102053 0.128243 4.168640 6 6 0 -1.083984 -0.594731 3.507965 7 6 0 -1.047273 -0.675310 2.119196 8 1 0 -1.814001 -1.230186 1.593770 9 1 0 -1.870159 -1.086719 4.064816 10 35 0 -0.145982 0.249574 6.083679 11 1 0 1.668865 1.332313 3.993794 12 1 0 1.717099 1.180739 1.526389 13 6 0 0.939801 -1.306990 -0.566469 14 1 0 0.967413 -1.350051 -1.655299 15 1 0 1.947877 -1.147040 -0.182543 16 1 0 0.565013 -2.253286 -0.175513 17 8 0 0.486752 1.033980 -0.725983 18 6 0 -0.662747 1.870138 -0.843655 19 6 0 -1.804052 0.873461 -1.099025 20 8 0 -1.273053 -0.389055 -0.679197 21 1 0 -2.701525 1.115126 -0.524389 22 1 0 -2.064341 0.797416 -2.156677 23 1 0 -0.822233 2.437581 0.078970 24 1 0 -0.493442 2.560883 -1.668066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532890 0.000000 3 C 2.538962 1.394339 0.000000 4 C 3.825534 2.423178 1.390589 0.000000 5 C 4.314734 2.782413 2.395051 1.387676 0.000000 6 C 3.830854 2.422511 2.780242 2.415908 1.386857 7 C 2.546311 1.393099 2.399596 2.781171 2.395696 8 H 2.737621 2.143161 3.380688 3.863660 3.377285 9 H 4.697313 3.402611 3.862000 3.395351 2.147816 10 Br 6.234051 4.701791 4.168465 2.868349 1.919381 11 H 4.689735 3.403523 2.151609 1.081744 2.148605 12 H 2.727831 2.146363 1.083083 2.142491 3.376174 13 C 1.518196 2.529667 3.307615 4.536768 5.056344 14 H 2.140967 3.466356 4.250150 5.544019 6.103063 15 H 2.153443 2.767449 3.077693 4.250763 4.976079 16 H 2.148981 2.777534 3.716119 4.745704 4.998832 17 O 1.420550 2.433846 2.864475 4.223581 5.012424 18 C 2.270533 3.006845 3.539580 4.720061 5.335886 19 C 2.320189 3.185892 4.201283 5.313789 5.585736 20 O 1.427264 2.434512 3.691439 4.827501 5.014017 21 H 3.043347 3.476613 4.494711 5.394930 5.454880 22 H 3.067925 4.170101 5.192740 6.362858 6.656426 23 H 2.753674 2.912484 3.193099 4.156253 4.751537 24 H 3.178061 4.042826 4.432114 5.618116 6.335461 6 7 8 9 10 6 C 0.000000 7 C 1.391589 0.000000 8 H 2.144964 1.082512 0.000000 9 H 1.081761 2.152170 2.475845 0.000000 10 Br 2.868275 4.169516 5.013109 2.972250 0.000000 11 H 3.395247 3.862909 4.945388 4.287359 2.972139 12 H 3.863289 3.382024 4.276186 4.945038 5.010692 13 C 4.604783 3.400041 3.500851 5.421550 6.915655 14 H 5.606962 4.331402 4.278677 6.390687 7.980616 15 H 4.808022 3.806765 4.161001 5.711489 6.752801 16 H 4.363256 3.217944 3.136367 5.027060 6.778444 17 O 4.800649 3.656494 3.975068 5.744924 6.883832 18 C 5.018926 3.925003 4.108337 5.856103 7.133108 19 C 4.888604 3.650802 3.417100 5.523761 7.397950 20 O 4.196471 2.822042 2.483244 4.832073 6.885828 21 H 4.669040 3.595936 3.282497 5.157528 7.137685 22 H 5.915010 4.635347 4.270795 6.503434 8.478425 23 H 4.584914 3.728707 4.090322 5.422712 6.426602 24 H 6.090808 5.012288 5.172587 6.932986 8.096446 11 12 13 14 15 11 H 0.000000 12 H 2.472526 0.000000 13 C 5.319159 3.342610 0.000000 14 H 6.292802 4.134013 1.090030 0.000000 15 H 4.864856 2.896940 1.090505 1.780880 0.000000 16 H 5.608754 4.002037 1.090316 1.779754 1.770916 17 O 4.874699 2.570696 2.389736 2.603510 2.680870 18 C 5.396905 3.428710 3.569192 3.699432 4.044229 19 C 6.181302 4.402922 3.544956 3.596451 4.358823 20 O 5.784014 4.033593 2.398340 2.626019 3.345982 21 H 6.289789 4.871779 4.373519 4.562582 5.181814 22 H 7.214653 5.292561 3.997768 3.748936 4.876065 23 H 4.770013 3.181648 4.188457 4.533947 4.537776 24 H 6.183980 4.122601 4.269443 4.174885 4.681401 16 17 18 19 20 16 H 0.000000 17 O 3.333956 0.000000 18 C 4.353898 1.426307 0.000000 19 C 4.030122 2.326522 1.536605 0.000000 20 O 2.665997 2.263654 2.345947 1.432537 0.000000 21 H 4.705123 3.195674 2.197405 1.092733 2.080158 22 H 4.488350 2.934437 2.199824 1.091861 2.053484 23 H 4.898310 2.081223 1.094836 2.190459 2.961068 24 H 5.150171 2.044439 1.088782 2.211085 3.207458 21 22 23 24 21 H 0.000000 22 H 1.780816 0.000000 23 H 2.375850 3.038271 0.000000 24 H 2.876428 2.411696 1.781978 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.497749 0.329106 -0.454229 2 6 0 -0.979951 0.198959 -0.283642 3 6 0 -0.261764 1.186950 0.388863 4 6 0 1.120763 1.105621 0.514331 5 6 0 1.786672 0.024134 -0.044771 6 6 0 1.096028 -0.970579 -0.720737 7 6 0 -0.287574 -0.876334 -0.835987 8 1 0 -0.836587 -1.652003 -1.354402 9 1 0 1.625691 -1.810554 -1.149813 10 35 0 3.694687 -0.098508 0.123932 11 1 0 1.669698 1.873524 1.042692 12 1 0 -0.789144 2.023500 0.830591 13 6 0 -2.864271 1.186231 -1.652527 14 1 0 -3.949518 1.260223 -1.722743 15 1 0 -2.437213 2.184015 -1.546459 16 1 0 -2.471790 0.735256 -2.564321 17 8 0 -3.092844 0.889335 0.707652 18 6 0 -3.281076 -0.198672 1.610515 19 6 0 -3.568724 -1.387840 0.680842 20 8 0 -3.098741 -0.956996 -0.601987 21 1 0 -3.041579 -2.293328 0.991125 22 1 0 -4.635555 -1.604370 0.596305 23 1 0 -2.378747 -0.363575 2.208242 24 1 0 -4.110754 0.050905 2.269903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7605153 0.2370520 0.2352331 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1060.8839721143 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.75D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.05D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000597 -0.000013 -0.000053 Ang= 0.07 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) = -3112.42407745 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004437 0.000010551 -0.000025289 2 6 -0.000039392 -0.000028543 0.000011148 3 6 0.000019493 0.000020474 0.000041549 4 6 0.000014502 0.000012947 -0.000039736 5 6 -0.000038462 -0.000026536 -0.000003298 6 6 0.000016920 0.000016334 0.000042211 7 6 0.000027396 0.000018104 -0.000046280 8 1 -0.000002103 -0.000004773 0.000004795 9 1 -0.000000563 -0.000002320 -0.000003290 10 35 -0.000000186 0.000006319 0.000000577 11 1 -0.000000091 -0.000001606 0.000003126 12 1 -0.000002393 -0.000000943 -0.000001808 13 6 0.000007409 -0.000004509 0.000005389 14 1 0.000002208 -0.000001504 0.000000437 15 1 0.000002278 -0.000000354 -0.000001546 16 1 0.000001234 -0.000000847 0.000000631 17 8 0.000009348 -0.000027868 0.000021451 18 6 -0.000036936 0.000012523 -0.000015200 19 6 0.000002729 0.000019881 -0.000000677 20 8 0.000006236 -0.000006426 0.000010029 21 1 0.000002062 -0.000007012 0.000001701 22 1 0.000001782 0.000000446 -0.000001500 23 1 0.000001122 -0.000000777 -0.000001796 24 1 0.000000969 -0.000003561 -0.000002623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046280 RMS 0.000016454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030333 RMS 0.000007057 Search for a local minimum. Step number 21 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= 4.86D-08 DEPred=-7.72D-08 R=-6.30D-01 Trust test=-6.30D-01 RLast= 1.46D-02 DXMaxT set to 7.14D-01 ITU= -1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00011 0.00213 0.00248 0.00966 0.01823 Eigenvalues --- 0.02400 0.02815 0.02832 0.02850 0.02854 Eigenvalues --- 0.02865 0.02869 0.02910 0.04728 0.05070 Eigenvalues --- 0.05431 0.05576 0.05697 0.05848 0.06094 Eigenvalues --- 0.08680 0.10051 0.10767 0.11145 0.11327 Eigenvalues --- 0.12456 0.15346 0.15648 0.15882 0.16021 Eigenvalues --- 0.16035 0.16067 0.16148 0.16263 0.18930 Eigenvalues --- 0.21180 0.21575 0.22046 0.22735 0.23876 Eigenvalues --- 0.24325 0.25162 0.28054 0.29095 0.31035 Eigenvalues --- 0.31432 0.31706 0.31934 0.32057 0.32136 Eigenvalues --- 0.32207 0.32348 0.32678 0.33195 0.33308 Eigenvalues --- 0.33828 0.35285 0.38229 0.39638 0.44392 Eigenvalues --- 0.50467 0.50844 0.53998 0.56572 0.56961 Eigenvalues --- 0.58272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.73203290D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.54460 -0.25415 -0.29045 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00248791 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89674 0.00001 0.00005 0.00002 0.00007 2.89681 R2 2.86898 0.00001 -0.00005 0.00004 -0.00001 2.86896 R3 2.68445 -0.00001 -0.00013 0.00001 -0.00011 2.68434 R4 2.69714 -0.00000 -0.00015 -0.00007 -0.00022 2.69692 R5 2.63492 0.00003 -0.00003 0.00006 0.00003 2.63495 R6 2.63257 -0.00003 0.00005 -0.00008 -0.00002 2.63255 R7 2.62783 -0.00003 0.00005 -0.00007 -0.00002 2.62782 R8 2.04673 -0.00000 -0.00000 -0.00000 -0.00000 2.04673 R9 2.62233 0.00002 -0.00005 0.00006 0.00001 2.62234 R10 2.04420 0.00000 -0.00000 0.00000 -0.00000 2.04420 R11 2.62078 -0.00003 0.00005 -0.00007 -0.00002 2.62076 R12 3.62710 0.00000 -0.00000 0.00000 0.00000 3.62711 R13 2.62972 0.00002 -0.00005 0.00007 0.00001 2.62974 R14 2.04423 -0.00000 -0.00000 0.00000 -0.00000 2.04423 R15 2.04565 0.00000 0.00001 0.00000 0.00002 2.04567 R16 2.05986 0.00000 -0.00001 0.00000 -0.00001 2.05985 R17 2.06076 0.00000 -0.00001 0.00000 -0.00001 2.06075 R18 2.06040 0.00000 -0.00001 0.00000 -0.00000 2.06040 R19 2.69533 0.00003 0.00009 0.00004 0.00012 2.69545 R20 2.90376 -0.00002 0.00047 -0.00006 0.00042 2.90418 R21 2.06894 -0.00000 -0.00005 0.00000 -0.00004 2.06890 R22 2.05750 0.00000 0.00001 0.00000 0.00001 2.05751 R23 2.70710 0.00001 -0.00009 0.00005 -0.00004 2.70706 R24 2.06497 -0.00000 0.00006 -0.00001 0.00005 2.06502 R25 2.06332 0.00000 -0.00008 -0.00000 -0.00008 2.06324 A1 1.95499 -0.00000 0.00005 -0.00001 0.00004 1.95503 A2 1.93613 0.00000 0.00005 -0.00005 0.00000 1.93613 A3 1.93045 -0.00000 0.00016 -0.00000 0.00016 1.93061 A4 1.89841 0.00000 0.00007 0.00002 0.00010 1.89851 A5 1.90219 0.00000 -0.00018 0.00006 -0.00012 1.90207 A6 1.83760 -0.00000 -0.00018 -0.00002 -0.00020 1.83740 A7 2.09846 0.00000 0.00011 -0.00002 0.00008 2.09854 A8 2.11008 -0.00000 -0.00009 0.00002 -0.00008 2.11001 A9 2.07392 -0.00000 -0.00001 0.00000 -0.00001 2.07391 A10 2.11083 -0.00000 0.00000 -0.00001 -0.00001 2.11082 A11 2.08655 -0.00000 0.00000 -0.00002 -0.00002 2.08653 A12 2.08573 0.00000 -0.00000 0.00003 0.00003 2.08576 A13 2.07867 0.00000 -0.00000 0.00001 0.00000 2.07867 A14 2.10257 0.00000 -0.00002 0.00003 0.00001 2.10258 A15 2.10194 -0.00000 0.00002 -0.00003 -0.00001 2.10193 A16 2.11343 0.00000 0.00001 0.00000 0.00001 2.11344 A17 2.08451 -0.00001 0.00002 -0.00004 -0.00001 2.08450 A18 2.08524 0.00001 -0.00003 0.00003 0.00000 2.08524 A19 2.07936 -0.00000 -0.00001 -0.00001 -0.00002 2.07934 A20 2.10183 0.00001 -0.00003 0.00004 0.00001 2.10185 A21 2.10198 -0.00000 0.00004 -0.00003 0.00000 2.10199 A22 2.11016 0.00000 0.00001 0.00001 0.00002 2.11018 A23 2.08391 0.00001 -0.00002 0.00004 0.00002 2.08393 A24 2.08908 -0.00001 0.00001 -0.00004 -0.00004 2.08904 A25 1.90660 0.00000 -0.00003 0.00000 -0.00003 1.90657 A26 1.92330 0.00000 -0.00005 0.00003 -0.00002 1.92328 A27 1.91733 -0.00000 0.00003 -0.00000 0.00002 1.91735 A28 1.91140 -0.00000 0.00002 -0.00001 0.00001 1.91140 A29 1.90985 -0.00000 0.00003 -0.00001 0.00001 1.90987 A30 1.89528 -0.00000 0.00001 -0.00000 0.00001 1.89529 A31 1.84647 0.00001 0.00020 0.00003 0.00022 1.84669 A32 1.80499 -0.00000 0.00040 -0.00000 0.00039 1.80538 A33 1.93020 -0.00000 -0.00004 -0.00000 -0.00004 1.93016 A34 1.88501 0.00000 -0.00017 0.00001 -0.00015 1.88486 A35 1.94768 0.00000 -0.00002 0.00001 -0.00002 1.94767 A36 1.98358 0.00000 -0.00010 -0.00001 -0.00011 1.98346 A37 1.90914 -0.00000 -0.00005 -0.00000 -0.00005 1.90908 A38 1.82102 0.00000 0.00021 -0.00001 0.00018 1.82121 A39 1.95971 0.00000 -0.00034 0.00001 -0.00032 1.95938 A40 1.96408 -0.00000 0.00026 -0.00001 0.00026 1.96434 A41 1.92328 -0.00000 0.00027 -0.00003 0.00024 1.92352 A42 1.88690 -0.00000 -0.00031 0.00001 -0.00030 1.88661 A43 1.90605 0.00000 -0.00008 0.00002 -0.00005 1.90599 A44 1.89278 0.00000 -0.00033 0.00004 -0.00031 1.89247 D1 1.46607 -0.00000 0.00105 -0.00014 0.00091 1.46698 D2 -1.63412 -0.00000 0.00103 -0.00018 0.00085 -1.63327 D3 -0.65890 -0.00000 0.00088 -0.00013 0.00075 -0.65815 D4 2.52409 -0.00000 0.00087 -0.00017 0.00069 2.52478 D5 -2.69131 0.00000 0.00097 -0.00008 0.00089 -2.69042 D6 0.49168 0.00000 0.00095 -0.00012 0.00084 0.49252 D7 -3.12746 -0.00000 -0.00009 -0.00003 -0.00012 -3.12758 D8 -1.02683 -0.00000 -0.00011 -0.00003 -0.00014 -1.02697 D9 1.06067 -0.00000 -0.00012 -0.00001 -0.00013 1.06054 D10 -0.98100 -0.00000 0.00006 -0.00008 -0.00002 -0.98101 D11 1.11963 -0.00000 0.00004 -0.00008 -0.00004 1.11959 D12 -3.07605 0.00000 0.00004 -0.00007 -0.00003 -3.07608 D13 1.01381 0.00000 -0.00020 -0.00006 -0.00026 1.01355 D14 3.11444 0.00000 -0.00023 -0.00006 -0.00028 3.11415 D15 -1.08124 0.00000 -0.00023 -0.00004 -0.00027 -1.08152 D16 -1.45730 -0.00000 0.00074 -0.00003 0.00071 -1.45659 D17 2.66812 0.00000 0.00059 0.00000 0.00059 2.66871 D18 0.63153 -0.00001 0.00085 -0.00007 0.00078 0.63232 D19 1.67039 -0.00000 -0.00419 -0.00002 -0.00420 1.66619 D20 -2.45622 -0.00000 -0.00414 0.00001 -0.00413 -2.46035 D21 -0.42221 0.00000 -0.00423 0.00006 -0.00417 -0.42638 D22 -3.10477 -0.00000 -0.00003 -0.00005 -0.00007 -3.10484 D23 0.05021 -0.00000 -0.00011 -0.00005 -0.00016 0.05006 D24 -0.00372 -0.00000 -0.00001 -0.00001 -0.00002 -0.00374 D25 -3.13192 -0.00000 -0.00010 -0.00001 -0.00010 -3.13203 D26 3.10255 0.00000 0.00007 0.00006 0.00013 3.10268 D27 -0.04787 0.00000 0.00013 0.00008 0.00021 -0.04766 D28 0.00178 0.00000 0.00005 0.00002 0.00007 0.00185 D29 3.13455 0.00000 0.00011 0.00004 0.00015 3.13470 D30 0.00359 -0.00000 -0.00004 -0.00002 -0.00006 0.00353 D31 -3.13532 -0.00000 -0.00006 -0.00004 -0.00010 -3.13542 D32 3.13180 -0.00000 0.00005 -0.00002 0.00002 3.13183 D33 -0.00711 -0.00000 0.00003 -0.00004 -0.00001 -0.00713 D34 -0.00151 0.00000 0.00005 0.00004 0.00009 -0.00142 D35 -3.14071 0.00000 0.00005 0.00007 0.00012 -3.14059 D36 3.13740 0.00000 0.00007 0.00006 0.00013 3.13754 D37 -0.00179 0.00000 0.00007 0.00009 0.00015 -0.00164 D38 -0.00038 -0.00000 -0.00002 -0.00003 -0.00005 -0.00043 D39 -3.13827 -0.00000 -0.00005 -0.00003 -0.00008 -3.13835 D40 3.13882 -0.00000 -0.00001 -0.00006 -0.00007 3.13875 D41 0.00093 -0.00000 -0.00005 -0.00006 -0.00011 0.00082 D42 0.00024 -0.00000 -0.00004 -0.00000 -0.00004 0.00020 D43 -3.13251 -0.00000 -0.00010 -0.00002 -0.00012 -3.13263 D44 3.13813 0.00000 -0.00000 0.00000 0.00000 3.13813 D45 0.00538 -0.00000 -0.00006 -0.00002 -0.00008 0.00530 D46 -0.57630 0.00000 0.00265 0.00004 0.00269 -0.57361 D47 1.51097 0.00000 0.00282 0.00005 0.00287 1.51384 D48 -2.68366 0.00000 0.00263 0.00005 0.00269 -2.68097 D49 0.31157 -0.00000 -0.00504 -0.00001 -0.00505 0.30651 D50 2.39424 -0.00001 -0.00476 -0.00005 -0.00482 2.38942 D51 -1.72983 -0.00000 -0.00492 -0.00002 -0.00494 -1.73477 D52 -1.76367 -0.00000 -0.00521 -0.00001 -0.00522 -1.76889 D53 0.31901 -0.00000 -0.00494 -0.00005 -0.00499 0.31402 D54 2.47812 0.00000 -0.00510 -0.00002 -0.00511 2.47301 D55 2.35065 -0.00000 -0.00504 -0.00001 -0.00505 2.34560 D56 -1.84986 -0.00000 -0.00477 -0.00005 -0.00482 -1.85468 D57 0.30925 -0.00000 -0.00493 -0.00001 -0.00494 0.30432 D58 0.06421 -0.00000 0.00564 -0.00003 0.00561 0.06982 D59 -2.04296 -0.00000 0.00578 -0.00002 0.00576 -2.03719 D60 2.15832 -0.00000 0.00590 -0.00003 0.00586 2.16419 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.015706 0.001800 NO RMS Displacement 0.002488 0.001200 NO Predicted change in Energy=-4.235887D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028729 -0.173392 -0.134335 2 6 0 -0.041572 -0.042369 1.391363 3 6 0 0.934359 0.676988 2.080064 4 6 0 0.909152 0.768857 3.467377 5 6 0 -0.103316 0.128593 4.167830 6 6 0 -1.084425 -0.595227 3.506879 7 6 0 -1.046993 -0.676101 2.118139 8 1 0 -1.813038 -1.231745 1.592511 9 1 0 -1.870497 -1.087667 4.063474 10 35 0 -0.148284 0.250452 6.082813 11 1 0 1.666934 1.333724 3.993553 12 1 0 1.716372 1.181694 1.526176 13 6 0 0.940503 -1.307685 -0.566706 14 1 0 0.968413 -1.350935 -1.655517 15 1 0 1.948483 -1.147782 -0.182523 16 1 0 0.565484 -2.253860 -0.175679 17 8 0 0.487743 1.033339 -0.726703 18 6 0 -0.661389 1.870135 -0.844219 19 6 0 -1.804411 0.874067 -1.095577 20 8 0 -1.271922 -0.389396 -0.680591 21 1 0 -2.698861 1.115445 -0.516078 22 1 0 -2.070124 0.799592 -2.151946 23 1 0 -0.818743 2.439778 0.077388 24 1 0 -0.492828 2.558923 -1.670426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532927 0.000000 3 C 2.539070 1.394354 0.000000 4 C 3.825613 2.423179 1.390580 0.000000 5 C 4.314772 2.782411 2.395052 1.387683 0.000000 6 C 3.830862 2.422520 2.780255 2.415912 1.386847 7 C 2.546279 1.393086 2.399594 2.781159 2.395682 8 H 2.737557 2.143168 3.380704 3.863658 3.377268 9 H 4.697293 3.402615 3.862012 3.395359 2.147815 10 Br 6.234093 4.701791 4.168459 2.868348 1.919383 11 H 4.689838 3.403531 2.151607 1.081744 2.148604 12 H 2.727946 2.146362 1.083081 2.142499 3.376185 13 C 1.518189 2.529729 3.308225 4.537272 5.056509 14 H 2.140936 3.466395 4.250670 5.544464 6.103195 15 H 2.153419 2.767557 3.078560 4.251528 4.976403 16 H 2.148991 2.777558 3.716761 4.746239 4.998945 17 O 1.420490 2.433830 2.864331 4.223487 5.012422 18 C 2.270726 3.006605 3.538565 4.719033 5.335265 19 C 2.319819 3.183132 4.198142 5.309900 5.581479 20 O 1.427147 2.434581 3.691350 4.827450 5.014094 21 H 3.040819 3.469878 4.486924 5.385703 5.445156 22 H 3.069631 4.168808 5.191518 6.360332 6.652679 23 H 2.755303 2.914032 3.192414 4.155674 4.752381 24 H 3.177599 4.042883 4.432236 5.618443 6.335886 6 7 8 9 10 6 C 0.000000 7 C 1.391596 0.000000 8 H 2.144957 1.082521 0.000000 9 H 1.081760 2.152179 2.475827 0.000000 10 Br 2.868270 4.169511 5.013096 2.972257 0.000000 11 H 3.395244 3.862897 4.945386 4.287359 2.972121 12 H 3.863301 3.382011 4.276192 4.945049 5.010698 13 C 4.604565 3.399622 3.499996 5.421134 6.915877 14 H 5.606744 4.331021 4.277893 6.390272 7.980803 15 H 4.807862 3.806364 4.160149 5.711104 6.753216 16 H 4.362854 3.217298 3.135057 5.026373 6.778626 17 O 4.800745 3.656600 3.975293 5.745064 6.883818 18 C 5.018867 3.925248 4.109210 5.856278 7.132351 19 C 4.884650 3.647557 3.414723 5.519834 7.393303 20 O 4.196716 2.822354 2.483818 4.832393 6.885899 21 H 4.660149 3.588510 3.277214 5.148998 7.127343 22 H 5.910958 4.632288 4.267714 6.498695 8.473859 23 H 4.587293 3.731684 4.094424 5.425674 6.427114 24 H 6.091234 5.012554 5.172898 6.933484 8.096941 11 12 13 14 15 11 H 0.000000 12 H 2.472552 0.000000 13 C 5.319841 3.343521 0.000000 14 H 6.293435 4.134830 1.090028 0.000000 15 H 4.865877 2.898272 1.090500 1.780877 0.000000 16 H 5.609497 4.002984 1.090316 1.779760 1.770916 17 O 4.874581 2.570408 2.389767 2.603556 2.680892 18 C 5.395634 3.427312 3.569539 3.699966 4.044391 19 C 6.177440 4.400469 3.546026 3.598989 4.359559 20 O 5.783913 4.033366 2.398134 2.625669 3.345778 21 H 6.280493 4.865128 4.372539 4.564017 5.179890 22 H 7.212354 5.292648 4.002184 3.755518 4.880583 23 H 4.768469 3.179398 4.189664 4.535019 4.538247 24 H 6.184363 4.122570 4.268875 4.174019 4.681187 16 17 18 19 20 16 H 0.000000 17 O 3.333969 0.000000 18 C 4.354250 1.426373 0.000000 19 C 4.030700 2.327102 1.536825 0.000000 20 O 2.665937 2.263343 2.346275 1.432515 0.000000 21 H 4.703620 3.194612 2.197391 1.092759 2.080329 22 H 4.491729 2.937454 2.200169 1.091817 2.053218 23 H 4.900038 2.081235 1.094813 2.190626 2.963804 24 H 5.149483 2.044391 1.088788 2.211208 3.206142 21 22 23 24 21 H 0.000000 22 H 1.780769 0.000000 23 H 2.375059 3.037449 0.000000 24 H 2.877973 2.411424 1.781929 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.498194 0.329726 -0.453994 2 6 0 -0.980339 0.199517 -0.283620 3 6 0 -0.262252 1.186235 0.390888 4 6 0 1.120268 1.104759 0.516246 5 6 0 1.786277 0.024396 -0.044924 6 6 0 1.095757 -0.969000 -0.722930 7 6 0 -0.287849 -0.874592 -0.838090 8 1 0 -0.836747 -1.649217 -1.358204 9 1 0 1.625499 -1.808069 -1.153676 10 35 0 3.694276 -0.098519 0.123788 11 1 0 1.669144 1.871690 1.046077 12 1 0 -0.789728 2.021892 0.834184 13 6 0 -2.864910 1.188145 -1.651297 14 1 0 -3.950174 1.261975 -1.721384 15 1 0 -2.438070 2.185891 -1.544062 16 1 0 -2.472350 0.738322 -2.563626 17 8 0 -3.093286 0.888385 0.708571 18 6 0 -3.280620 -0.200488 1.610680 19 6 0 -3.563969 -1.390445 0.680332 20 8 0 -3.099231 -0.956059 -0.603189 21 1 0 -3.031305 -2.293295 0.988966 22 1 0 -4.629712 -1.612761 0.597676 23 1 0 -2.379042 -0.363413 2.210036 24 1 0 -4.112064 0.047040 2.268624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7597501 0.2371086 0.2353018 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1060.9237370423 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.75D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.04D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000680 -0.000041 -0.000079 Ang= -0.08 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) = -3112.42407755 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012015 -0.000006134 -0.000009408 2 6 -0.000025944 -0.000016783 0.000007444 3 6 0.000012331 0.000011318 0.000031367 4 6 0.000013859 0.000010022 -0.000033757 5 6 -0.000032852 -0.000020846 0.000001692 6 6 0.000015236 0.000014002 0.000033567 7 6 0.000019123 0.000008835 -0.000036730 8 1 -0.000002403 -0.000001513 0.000003986 9 1 -0.000001434 -0.000001416 -0.000002805 10 35 0.000000767 0.000004293 -0.000000267 11 1 -0.000001642 0.000001130 0.000002633 12 1 -0.000002358 0.000001005 -0.000002720 13 6 0.000001597 0.000000832 0.000002860 14 1 0.000002209 -0.000000987 -0.000000007 15 1 0.000001167 0.000001432 0.000000389 16 1 0.000001506 -0.000000246 0.000000997 17 8 0.000007032 0.000003393 0.000002789 18 6 -0.000007717 -0.000002133 -0.000007920 19 6 -0.000002011 0.000010838 0.000000994 20 8 0.000010156 -0.000005963 0.000007440 21 1 0.000001107 -0.000006117 0.000000115 22 1 0.000002067 -0.000002931 -0.000001095 23 1 -0.000000424 -0.000000465 -0.000000441 24 1 0.000000644 -0.000001566 -0.000001120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036730 RMS 0.000011496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021162 RMS 0.000004691 Search for a local minimum. Step number 22 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= -1.04D-07 DEPred=-4.24D-08 R= 2.47D+00 Trust test= 2.47D+00 RLast= 2.01D-02 DXMaxT set to 7.14D-01 ITU= 0 -1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00010 0.00211 0.00248 0.00903 0.01827 Eigenvalues --- 0.02391 0.02814 0.02833 0.02841 0.02854 Eigenvalues --- 0.02863 0.02869 0.02907 0.04758 0.05078 Eigenvalues --- 0.05476 0.05583 0.05695 0.05840 0.06041 Eigenvalues --- 0.08637 0.09912 0.10814 0.11141 0.11345 Eigenvalues --- 0.12453 0.15299 0.15685 0.15969 0.16009 Eigenvalues --- 0.16070 0.16083 0.16151 0.16212 0.18928 Eigenvalues --- 0.21236 0.21840 0.22008 0.22678 0.23863 Eigenvalues --- 0.24301 0.25003 0.28153 0.29141 0.31088 Eigenvalues --- 0.31686 0.31700 0.31958 0.32135 0.32166 Eigenvalues --- 0.32328 0.32494 0.32906 0.33194 0.33323 Eigenvalues --- 0.33834 0.35282 0.37467 0.39547 0.43888 Eigenvalues --- 0.49970 0.50671 0.52426 0.56570 0.56950 Eigenvalues --- 0.58280 Eigenvalue 1 is 9.58D-05 Eigenvector: D60 D59 D58 D52 D54 1 -0.29674 -0.29170 -0.28383 0.25912 0.25149 D49 D55 D53 D51 D57 1 0.24919 0.24756 0.24638 0.24156 0.23992 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.93347924D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.62967 -0.72036 0.09069 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00137748 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89681 0.00000 0.00004 0.00000 0.00004 2.89686 R2 2.86896 0.00000 -0.00001 -0.00002 -0.00003 2.86893 R3 2.68434 0.00001 -0.00007 0.00006 -0.00001 2.68433 R4 2.69692 -0.00001 -0.00013 -0.00005 -0.00018 2.69673 R5 2.63495 0.00002 0.00002 0.00002 0.00004 2.63499 R6 2.63255 -0.00002 -0.00002 -0.00002 -0.00004 2.63251 R7 2.62782 -0.00002 -0.00001 -0.00003 -0.00004 2.62777 R8 2.04673 0.00000 -0.00000 0.00000 -0.00000 2.04673 R9 2.62234 0.00002 0.00001 0.00003 0.00004 2.62239 R10 2.04420 0.00000 -0.00000 0.00000 0.00000 2.04420 R11 2.62076 -0.00002 -0.00002 -0.00003 -0.00004 2.62072 R12 3.62711 -0.00000 0.00000 -0.00001 -0.00000 3.62710 R13 2.62974 0.00002 0.00001 0.00004 0.00005 2.62978 R14 2.04423 0.00000 -0.00000 0.00000 -0.00000 2.04423 R15 2.04567 0.00000 0.00001 -0.00000 0.00001 2.04568 R16 2.05985 0.00000 -0.00000 0.00000 -0.00000 2.05985 R17 2.06075 -0.00000 -0.00001 -0.00000 -0.00001 2.06074 R18 2.06040 0.00000 0.00000 -0.00000 -0.00000 2.06040 R19 2.69545 0.00000 0.00008 -0.00004 0.00003 2.69549 R20 2.90418 -0.00000 0.00023 0.00002 0.00025 2.90443 R21 2.06890 0.00000 -0.00003 0.00001 -0.00002 2.06888 R22 2.05751 0.00000 0.00001 0.00000 0.00001 2.05752 R23 2.70706 0.00001 -0.00002 0.00000 -0.00002 2.70704 R24 2.06502 -0.00000 0.00003 -0.00000 0.00002 2.06504 R25 2.06324 0.00000 -0.00005 -0.00000 -0.00005 2.06319 A1 1.95503 -0.00000 0.00002 -0.00000 0.00002 1.95505 A2 1.93613 0.00000 -0.00000 -0.00000 -0.00000 1.93612 A3 1.93061 -0.00000 0.00009 0.00002 0.00011 1.93072 A4 1.89851 -0.00000 0.00006 -0.00004 0.00002 1.89853 A5 1.90207 0.00000 -0.00007 0.00000 -0.00006 1.90200 A6 1.83740 0.00000 -0.00012 0.00003 -0.00009 1.83731 A7 2.09854 -0.00000 0.00005 -0.00000 0.00005 2.09859 A8 2.11001 0.00000 -0.00004 0.00000 -0.00004 2.10997 A9 2.07391 0.00000 -0.00000 -0.00000 -0.00000 2.07391 A10 2.11082 -0.00000 -0.00000 0.00000 -0.00000 2.11082 A11 2.08653 -0.00000 -0.00001 -0.00002 -0.00003 2.08650 A12 2.08576 0.00000 0.00002 0.00002 0.00004 2.08579 A13 2.07867 0.00000 0.00000 0.00001 0.00001 2.07868 A14 2.10258 0.00000 0.00001 0.00001 0.00002 2.10260 A15 2.10193 -0.00000 -0.00001 -0.00002 -0.00003 2.10190 A16 2.11344 -0.00000 0.00001 -0.00001 -0.00000 2.11343 A17 2.08450 -0.00000 -0.00001 -0.00002 -0.00002 2.08448 A18 2.08524 0.00001 0.00000 0.00002 0.00003 2.08527 A19 2.07934 -0.00000 -0.00001 0.00000 -0.00001 2.07934 A20 2.10185 0.00000 0.00001 0.00002 0.00003 2.10188 A21 2.10199 -0.00000 0.00000 -0.00002 -0.00002 2.10197 A22 2.11018 0.00000 0.00001 -0.00000 0.00001 2.11019 A23 2.08393 0.00000 0.00001 0.00003 0.00004 2.08397 A24 2.08904 -0.00001 -0.00002 -0.00003 -0.00005 2.08899 A25 1.90657 0.00000 -0.00002 0.00001 -0.00001 1.90656 A26 1.92328 -0.00000 -0.00001 -0.00003 -0.00003 1.92325 A27 1.91735 0.00000 0.00001 0.00001 0.00002 1.91737 A28 1.91140 -0.00000 0.00000 -0.00000 0.00000 1.91140 A29 1.90987 -0.00000 0.00001 0.00001 0.00001 1.90988 A30 1.89529 0.00000 0.00000 0.00001 0.00001 1.89530 A31 1.84669 -0.00000 0.00012 -0.00002 0.00009 1.84678 A32 1.80538 -0.00000 0.00021 0.00002 0.00023 1.80561 A33 1.93016 -0.00000 -0.00002 -0.00000 -0.00002 1.93014 A34 1.88486 -0.00000 -0.00008 -0.00001 -0.00009 1.88478 A35 1.94767 -0.00000 -0.00001 -0.00001 -0.00002 1.94765 A36 1.98346 0.00000 -0.00007 0.00001 -0.00005 1.98341 A37 1.90908 -0.00000 -0.00003 -0.00001 -0.00004 1.90904 A38 1.82121 0.00000 0.00010 0.00000 0.00010 1.82130 A39 1.95938 0.00000 -0.00018 0.00003 -0.00016 1.95923 A40 1.96434 -0.00000 0.00015 0.00001 0.00016 1.96449 A41 1.92352 -0.00000 0.00014 -0.00002 0.00012 1.92364 A42 1.88661 -0.00000 -0.00017 -0.00003 -0.00020 1.88641 A43 1.90599 0.00000 -0.00003 0.00002 -0.00001 1.90598 A44 1.89247 0.00000 -0.00018 -0.00001 -0.00019 1.89229 D1 1.46698 -0.00000 0.00048 -0.00014 0.00034 1.46732 D2 -1.63327 -0.00000 0.00045 -0.00013 0.00032 -1.63295 D3 -0.65815 0.00000 0.00038 -0.00008 0.00030 -0.65785 D4 2.52478 0.00000 0.00035 -0.00007 0.00029 2.52507 D5 -2.69042 -0.00000 0.00047 -0.00013 0.00035 -2.69007 D6 0.49252 -0.00000 0.00044 -0.00011 0.00033 0.49284 D7 -3.12758 -0.00000 -0.00005 0.00002 -0.00004 -3.12762 D8 -1.02697 -0.00000 -0.00007 0.00000 -0.00006 -1.02703 D9 1.06054 -0.00000 -0.00006 0.00000 -0.00006 1.06049 D10 -0.98101 -0.00000 0.00000 -0.00002 -0.00002 -0.98103 D11 1.11959 -0.00000 -0.00001 -0.00003 -0.00004 1.11955 D12 -3.07608 -0.00000 -0.00000 -0.00004 -0.00004 -3.07611 D13 1.01355 0.00000 -0.00014 -0.00000 -0.00014 1.01341 D14 3.11415 0.00000 -0.00015 -0.00002 -0.00017 3.11399 D15 -1.08152 0.00000 -0.00014 -0.00002 -0.00016 -1.08168 D16 -1.45659 -0.00000 0.00044 -0.00007 0.00037 -1.45622 D17 2.66871 0.00000 0.00037 -0.00003 0.00034 2.66905 D18 0.63232 -0.00000 0.00048 -0.00003 0.00045 0.63277 D19 1.66619 0.00000 -0.00241 0.00004 -0.00238 1.66381 D20 -2.46035 0.00000 -0.00237 0.00004 -0.00233 -2.46267 D21 -0.42638 0.00000 -0.00239 0.00001 -0.00238 -0.42876 D22 -3.10484 0.00000 -0.00004 0.00002 -0.00002 -3.10487 D23 0.05006 0.00000 -0.00009 0.00005 -0.00005 0.05001 D24 -0.00374 -0.00000 -0.00001 0.00001 -0.00001 -0.00375 D25 -3.13203 0.00000 -0.00006 0.00004 -0.00003 -3.13206 D26 3.10268 0.00000 0.00007 -0.00002 0.00005 3.10273 D27 -0.04766 -0.00000 0.00013 -0.00005 0.00007 -0.04758 D28 0.00185 0.00000 0.00004 -0.00001 0.00003 0.00188 D29 3.13470 -0.00000 0.00009 -0.00004 0.00005 3.13476 D30 0.00353 -0.00000 -0.00003 0.00000 -0.00003 0.00350 D31 -3.13542 -0.00000 -0.00006 0.00001 -0.00005 -3.13546 D32 3.13183 -0.00000 0.00001 -0.00002 -0.00001 3.13182 D33 -0.00713 -0.00000 -0.00001 -0.00001 -0.00002 -0.00715 D34 -0.00142 0.00000 0.00006 -0.00002 0.00004 -0.00138 D35 -3.14059 0.00000 0.00007 -0.00002 0.00005 -3.14054 D36 3.13754 0.00000 0.00008 -0.00003 0.00005 3.13759 D37 -0.00164 0.00000 0.00010 -0.00003 0.00006 -0.00157 D38 -0.00043 -0.00000 -0.00003 0.00002 -0.00001 -0.00044 D39 -3.13835 -0.00000 -0.00005 0.00002 -0.00003 -3.13839 D40 3.13875 -0.00000 -0.00005 0.00002 -0.00002 3.13872 D41 0.00082 -0.00000 -0.00007 0.00002 -0.00004 0.00078 D42 0.00020 -0.00000 -0.00002 -0.00001 -0.00003 0.00017 D43 -3.13263 0.00000 -0.00007 0.00002 -0.00005 -3.13267 D44 3.13813 -0.00000 0.00000 -0.00001 -0.00001 3.13812 D45 0.00530 0.00000 -0.00005 0.00002 -0.00003 0.00528 D46 -0.57361 0.00000 0.00149 0.00005 0.00154 -0.57207 D47 1.51384 0.00000 0.00159 0.00005 0.00164 1.51548 D48 -2.68097 0.00000 0.00149 0.00003 0.00152 -2.67944 D49 0.30651 -0.00000 -0.00284 -0.00002 -0.00287 0.30365 D50 2.38942 -0.00000 -0.00271 -0.00004 -0.00274 2.38668 D51 -1.73477 -0.00000 -0.00278 0.00001 -0.00277 -1.73753 D52 -1.76889 0.00000 -0.00294 -0.00003 -0.00297 -1.77185 D53 0.31402 -0.00000 -0.00280 -0.00004 -0.00284 0.31118 D54 2.47301 0.00000 -0.00287 0.00001 -0.00286 2.47015 D55 2.34560 -0.00000 -0.00284 -0.00001 -0.00285 2.34274 D56 -1.85468 -0.00000 -0.00270 -0.00003 -0.00273 -1.85741 D57 0.30432 0.00000 -0.00277 0.00002 -0.00275 0.30156 D58 0.06982 0.00000 0.00318 0.00001 0.00320 0.07302 D59 -2.03719 -0.00000 0.00327 -0.00001 0.00326 -2.03393 D60 2.16419 -0.00000 0.00332 0.00001 0.00333 2.16752 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008848 0.001800 NO RMS Displacement 0.001378 0.001200 NO Predicted change in Energy=-9.864845D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029134 -0.173649 -0.134748 2 6 0 -0.041513 -0.042483 1.390946 3 6 0 0.934047 0.677240 2.079830 4 6 0 0.908462 0.769234 3.467106 5 6 0 -0.104027 0.128760 4.167383 6 6 0 -1.084736 -0.595412 3.506272 7 6 0 -1.046906 -0.676435 2.117527 8 1 0 -1.812650 -1.232413 1.591803 9 1 0 -1.870814 -1.088041 4.062692 10 35 0 -0.149511 0.250893 6.082335 11 1 0 1.665960 1.334337 3.993440 12 1 0 1.716046 1.182095 1.526059 13 6 0 0.940952 -1.307997 -0.566828 14 1 0 0.969059 -1.351346 -1.655631 15 1 0 1.948855 -1.148040 -0.182477 16 1 0 0.565862 -2.254131 -0.175773 17 8 0 0.488280 1.033027 -0.727116 18 6 0 -0.660672 1.870109 -0.844557 19 6 0 -1.804630 0.874335 -1.093635 20 8 0 -1.271252 -0.389639 -0.681388 21 1 0 -2.697374 1.115488 -0.511395 22 1 0 -2.073390 0.800702 -2.149265 23 1 0 -0.816854 2.440996 0.076467 24 1 0 -0.492562 2.557798 -1.671775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532951 0.000000 3 C 2.539141 1.394374 0.000000 4 C 3.825650 2.423175 1.390558 0.000000 5 C 4.314802 2.782416 2.395059 1.387706 0.000000 6 C 3.830877 2.422530 2.780263 2.415912 1.386825 7 C 2.546252 1.393065 2.399590 2.781148 2.395678 8 H 2.737541 2.143176 3.380723 3.863652 3.377247 9 H 4.697278 3.402611 3.862020 3.395374 2.147813 10 Br 6.234121 4.701794 4.168443 2.868346 1.919381 11 H 4.689899 3.403538 2.151598 1.081745 2.148610 12 H 2.728002 2.146360 1.083081 2.142500 3.376207 13 C 1.518174 2.529752 3.308476 4.537463 5.056581 14 H 2.140915 3.466412 4.250889 5.544634 6.103255 15 H 2.153380 2.767576 3.078882 4.251801 4.976528 16 H 2.148992 2.777570 3.717020 4.746438 4.998993 17 O 1.420486 2.433842 2.864304 4.223463 5.012449 18 C 2.270816 3.006467 3.538093 4.718532 5.334950 19 C 2.319574 3.181553 4.196436 5.307756 5.579090 20 O 1.427049 2.434613 3.691327 4.827436 5.014153 21 H 3.039339 3.466035 4.482603 5.380559 5.439674 22 H 3.070545 4.168043 5.190873 6.358935 6.650560 23 H 2.756207 2.914907 3.192170 4.155471 4.752910 24 H 3.177329 4.042916 4.432409 5.618712 6.336162 6 7 8 9 10 6 C 0.000000 7 C 1.391621 0.000000 8 H 2.144953 1.082525 0.000000 9 H 1.081760 2.152188 2.475786 0.000000 10 Br 2.868270 4.169527 5.013093 2.972302 0.000000 11 H 3.395230 3.862887 4.945381 4.287362 2.972081 12 H 3.863309 3.381992 4.276198 4.945057 5.010697 13 C 4.604491 3.399443 3.499676 5.420966 6.915969 14 H 5.606671 4.330859 4.277602 6.390104 7.980882 15 H 4.807801 3.806181 4.159821 5.710949 6.753371 16 H 4.362715 3.217043 3.134574 5.026106 6.778703 17 O 4.800809 3.656644 3.975410 5.745130 6.883831 18 C 5.018799 3.925303 4.109568 5.856295 7.131969 19 C 4.882372 3.645627 3.413215 5.517519 7.390713 20 O 4.196860 2.822500 2.484105 4.832550 6.885966 21 H 4.655044 3.584169 3.273961 5.144028 7.121545 22 H 5.908611 4.630456 4.265810 6.495907 8.471295 23 H 4.588584 3.733260 4.096559 5.427239 6.427468 24 H 6.091435 5.012621 5.172937 6.933674 8.097265 11 12 13 14 15 11 H 0.000000 12 H 2.472580 0.000000 13 C 5.320114 3.343876 0.000000 14 H 6.293692 4.135150 1.090028 0.000000 15 H 4.866262 2.898762 1.090496 1.780875 0.000000 16 H 5.609782 4.003349 1.090315 1.779766 1.770919 17 O 4.874563 2.570297 2.389769 2.603560 2.680851 18 C 5.395043 3.426657 3.569691 3.700221 4.044404 19 C 6.175348 4.399168 3.546593 3.600396 4.359915 20 O 5.783884 4.033251 2.397989 2.625457 3.345620 21 H 6.275358 4.861475 4.371930 4.564787 5.178725 22 H 7.211125 5.292759 4.004619 3.759187 4.883063 23 H 4.767781 3.178323 4.190306 4.535583 4.538434 24 H 6.184717 4.122699 4.268517 4.173488 4.680999 16 17 18 19 20 16 H 0.000000 17 O 3.333977 0.000000 18 C 4.354424 1.426391 0.000000 19 C 4.031005 2.327435 1.536959 0.000000 20 O 2.665889 2.263188 2.346463 1.432505 0.000000 21 H 4.702732 3.194014 2.197408 1.092772 2.080416 22 H 4.493587 2.939155 2.200378 1.091791 2.053047 23 H 4.900995 2.081226 1.094802 2.190723 2.965353 24 H 5.149072 2.044348 1.088791 2.211293 3.205403 21 22 23 24 21 H 0.000000 22 H 1.780749 0.000000 23 H 2.374639 3.036994 0.000000 24 H 2.878877 2.411307 1.781897 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.498444 0.330146 -0.453795 2 6 0 -0.980557 0.199856 -0.283550 3 6 0 -0.262498 1.185803 0.392156 4 6 0 1.120000 1.104219 0.517426 5 6 0 1.786063 0.024515 -0.045005 6 6 0 1.095597 -0.968072 -0.724204 7 6 0 -0.288032 -0.873544 -0.839293 8 1 0 -0.836856 -1.647564 -1.360394 9 1 0 1.625344 -1.806619 -1.155959 10 35 0 3.694054 -0.098537 0.123680 11 1 0 1.668872 1.870543 1.048141 12 1 0 -0.790034 2.020910 0.836417 13 6 0 -2.865236 1.189572 -1.650332 14 1 0 -3.950507 1.263364 -1.720338 15 1 0 -2.438488 2.187255 -1.542185 16 1 0 -2.472635 0.740607 -2.563065 17 8 0 -3.093544 0.887727 0.709278 18 6 0 -3.280404 -0.201816 1.610705 19 6 0 -3.561313 -1.392026 0.679721 20 8 0 -3.099524 -0.955383 -0.604088 21 1 0 -3.025551 -2.293445 0.987216 22 1 0 -4.626425 -1.617575 0.598026 23 1 0 -2.379267 -0.363767 2.210968 24 1 0 -4.112847 0.044425 2.267874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7593510 0.2371406 0.2353385 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1060.9466794876 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.75D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.04D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000468 -0.000022 -0.000043 Ang= -0.05 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) = -3112.42407761 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003487 -0.000012157 0.000001859 2 6 -0.000014050 -0.000007149 0.000002165 3 6 0.000005080 0.000005170 0.000014002 4 6 0.000007090 0.000005169 -0.000016386 5 6 -0.000016449 -0.000009172 0.000001000 6 6 0.000008566 0.000007372 0.000014903 7 6 0.000008273 0.000003564 -0.000015139 8 1 -0.000000562 -0.000000591 0.000001205 9 1 -0.000000930 -0.000000346 -0.000001076 10 35 -0.000000012 0.000002701 -0.000000331 11 1 -0.000001940 0.000002549 0.000001281 12 1 -0.000001358 0.000001788 -0.000001458 13 6 0.000002277 0.000000304 0.000001358 14 1 0.000001918 -0.000000667 0.000000680 15 1 0.000001832 0.000000390 0.000000887 16 1 0.000001978 -0.000000430 0.000001350 17 8 0.000000069 0.000005209 -0.000000989 18 6 -0.000000309 -0.000002466 -0.000003751 19 6 -0.000002521 0.000004135 -0.000001289 20 8 0.000007222 -0.000000334 0.000003457 21 1 0.000000415 -0.000002799 -0.000000728 22 1 0.000000773 -0.000001408 -0.000001262 23 1 -0.000002272 -0.000000231 -0.000000446 24 1 -0.000001602 -0.000000601 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016449 RMS 0.000005577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010275 RMS 0.000002401 Search for a local minimum. Step number 23 out of a maximum of 139 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 19 20 21 22 23 DE= -5.87D-08 DEPred=-9.86D-09 R= 5.95D+00 Trust test= 5.95D+00 RLast= 1.14D-02 DXMaxT set to 7.14D-01 ITU= 0 0 -1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00009 0.00211 0.00249 0.00916 0.01832 Eigenvalues --- 0.02399 0.02812 0.02831 0.02841 0.02854 Eigenvalues --- 0.02864 0.02869 0.02904 0.04767 0.05087 Eigenvalues --- 0.05545 0.05592 0.05690 0.05911 0.05994 Eigenvalues --- 0.08532 0.09851 0.10796 0.11141 0.11311 Eigenvalues --- 0.12378 0.15256 0.15415 0.15725 0.16016 Eigenvalues --- 0.16072 0.16081 0.16108 0.16248 0.18919 Eigenvalues --- 0.21261 0.21795 0.21985 0.22613 0.23697 Eigenvalues --- 0.24280 0.24747 0.28252 0.29154 0.30692 Eigenvalues --- 0.31673 0.31772 0.31959 0.32124 0.32176 Eigenvalues --- 0.32324 0.32460 0.33064 0.33197 0.33342 Eigenvalues --- 0.33731 0.35137 0.36053 0.39456 0.41548 Eigenvalues --- 0.46368 0.50594 0.51149 0.56530 0.56616 Eigenvalues --- 0.58301 Eigenvalue 1 is 8.72D-05 Eigenvector: D60 D59 D58 D52 D54 1 -0.29498 -0.29045 -0.28247 0.25978 0.25269 D49 D53 D55 D51 D57 1 0.24968 0.24760 0.24754 0.24260 0.24046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.13001499D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16972 -0.16972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022701 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89686 -0.00000 0.00001 0.00000 0.00001 2.89687 R2 2.86893 0.00000 -0.00000 0.00001 0.00000 2.86894 R3 2.68433 0.00001 -0.00000 0.00002 0.00002 2.68435 R4 2.69673 -0.00000 -0.00003 -0.00001 -0.00004 2.69669 R5 2.63499 0.00001 0.00001 0.00002 0.00003 2.63501 R6 2.63251 -0.00001 -0.00001 -0.00002 -0.00003 2.63248 R7 2.62777 -0.00001 -0.00001 -0.00002 -0.00003 2.62774 R8 2.04673 0.00000 -0.00000 -0.00000 -0.00000 2.04673 R9 2.62239 0.00001 0.00001 0.00002 0.00003 2.62241 R10 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R11 2.62072 -0.00001 -0.00001 -0.00002 -0.00003 2.62069 R12 3.62710 -0.00000 -0.00000 0.00000 0.00000 3.62711 R13 2.62978 0.00001 0.00001 0.00002 0.00003 2.62981 R14 2.04423 0.00000 -0.00000 0.00000 0.00000 2.04423 R15 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R16 2.05985 0.00000 -0.00000 0.00000 0.00000 2.05985 R17 2.06074 0.00000 -0.00000 0.00000 0.00000 2.06074 R18 2.06040 0.00000 -0.00000 0.00000 0.00000 2.06040 R19 2.69549 0.00000 0.00001 0.00001 0.00001 2.69550 R20 2.90443 -0.00000 0.00004 -0.00002 0.00003 2.90446 R21 2.06888 0.00000 -0.00000 0.00000 -0.00000 2.06888 R22 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R23 2.70704 0.00001 -0.00000 0.00002 0.00001 2.70705 R24 2.06504 -0.00000 0.00000 -0.00000 0.00000 2.06504 R25 2.06319 0.00000 -0.00001 0.00000 -0.00001 2.06318 A1 1.95505 -0.00000 0.00000 0.00000 0.00000 1.95505 A2 1.93612 -0.00000 -0.00000 -0.00001 -0.00001 1.93611 A3 1.93072 0.00000 0.00002 0.00000 0.00002 1.93074 A4 1.89853 0.00000 0.00000 -0.00000 0.00000 1.89853 A5 1.90200 0.00000 -0.00001 0.00002 0.00001 1.90201 A6 1.83731 -0.00000 -0.00001 -0.00001 -0.00002 1.83729 A7 2.09859 -0.00000 0.00001 -0.00002 -0.00001 2.09858 A8 2.10997 0.00000 -0.00001 0.00002 0.00001 2.10998 A9 2.07391 0.00000 -0.00000 0.00000 0.00000 2.07391 A10 2.11082 0.00000 -0.00000 -0.00000 -0.00000 2.11082 A11 2.08650 -0.00000 -0.00001 -0.00001 -0.00002 2.08648 A12 2.08579 0.00000 0.00001 0.00001 0.00002 2.08581 A13 2.07868 0.00000 0.00000 -0.00000 0.00000 2.07868 A14 2.10260 0.00000 0.00000 0.00001 0.00002 2.10261 A15 2.10190 -0.00000 -0.00000 -0.00001 -0.00002 2.10189 A16 2.11343 -0.00000 -0.00000 0.00000 -0.00000 2.11343 A17 2.08448 -0.00000 -0.00000 -0.00001 -0.00002 2.08446 A18 2.08527 0.00000 0.00000 0.00001 0.00002 2.08529 A19 2.07934 0.00000 -0.00000 0.00000 -0.00000 2.07933 A20 2.10188 0.00000 0.00001 0.00001 0.00002 2.10189 A21 2.10197 -0.00000 -0.00000 -0.00001 -0.00002 2.10195 A22 2.11019 -0.00000 0.00000 -0.00000 0.00000 2.11019 A23 2.08397 0.00000 0.00001 0.00001 0.00002 2.08398 A24 2.08899 -0.00000 -0.00001 -0.00001 -0.00002 2.08898 A25 1.90656 0.00000 -0.00000 0.00001 0.00000 1.90656 A26 1.92325 0.00000 -0.00001 0.00001 0.00000 1.92325 A27 1.91737 0.00000 0.00000 -0.00000 -0.00000 1.91737 A28 1.91140 -0.00000 0.00000 -0.00000 -0.00000 1.91140 A29 1.90988 -0.00000 0.00000 -0.00000 0.00000 1.90988 A30 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A31 1.84678 0.00000 0.00002 0.00001 0.00003 1.84681 A32 1.80561 -0.00000 0.00004 0.00000 0.00004 1.80565 A33 1.93014 0.00000 -0.00000 0.00000 -0.00000 1.93014 A34 1.88478 0.00000 -0.00001 0.00001 -0.00001 1.88477 A35 1.94765 -0.00000 -0.00000 -0.00000 -0.00001 1.94764 A36 1.98341 -0.00000 -0.00001 -0.00001 -0.00002 1.98339 A37 1.90904 0.00000 -0.00001 -0.00000 -0.00001 1.90904 A38 1.82130 -0.00000 0.00002 -0.00000 0.00001 1.82132 A39 1.95923 0.00000 -0.00003 0.00000 -0.00002 1.95920 A40 1.96449 -0.00000 0.00003 -0.00000 0.00002 1.96452 A41 1.92364 -0.00000 0.00002 -0.00001 0.00001 1.92365 A42 1.88641 0.00000 -0.00003 0.00001 -0.00002 1.88638 A43 1.90598 0.00000 -0.00000 0.00001 0.00000 1.90598 A44 1.89229 0.00000 -0.00003 0.00002 -0.00002 1.89227 D1 1.46732 -0.00000 0.00006 0.00002 0.00007 1.46740 D2 -1.63295 -0.00000 0.00005 0.00002 0.00007 -1.63288 D3 -0.65785 -0.00000 0.00005 0.00003 0.00008 -0.65777 D4 2.52507 -0.00000 0.00005 0.00003 0.00008 2.52514 D5 -2.69007 0.00000 0.00006 0.00004 0.00010 -2.68997 D6 0.49284 0.00000 0.00006 0.00004 0.00010 0.49294 D7 -3.12762 0.00000 -0.00001 -0.00001 -0.00002 -3.12763 D8 -1.02703 0.00000 -0.00001 -0.00001 -0.00002 -1.02705 D9 1.06049 0.00000 -0.00001 -0.00001 -0.00002 1.06046 D10 -0.98103 0.00000 -0.00000 -0.00003 -0.00003 -0.98106 D11 1.11955 0.00000 -0.00001 -0.00003 -0.00003 1.11952 D12 -3.07611 0.00000 -0.00001 -0.00003 -0.00004 -3.07615 D13 1.01341 -0.00000 -0.00002 -0.00003 -0.00006 1.01335 D14 3.11399 -0.00000 -0.00003 -0.00003 -0.00006 3.11393 D15 -1.08168 -0.00000 -0.00003 -0.00003 -0.00006 -1.08173 D16 -1.45622 -0.00000 0.00006 -0.00003 0.00003 -1.45619 D17 2.66905 0.00000 0.00006 -0.00002 0.00004 2.66909 D18 0.63277 -0.00000 0.00008 -0.00004 0.00004 0.63281 D19 1.66381 -0.00000 -0.00040 0.00002 -0.00039 1.66342 D20 -2.46267 -0.00000 -0.00039 0.00003 -0.00036 -2.46304 D21 -0.42876 0.00000 -0.00040 0.00004 -0.00037 -0.42913 D22 -3.10487 0.00000 -0.00000 -0.00000 -0.00000 -3.10487 D23 0.05001 0.00000 -0.00001 0.00001 -0.00000 0.05001 D24 -0.00375 0.00000 -0.00000 -0.00000 -0.00000 -0.00375 D25 -3.13206 0.00000 -0.00000 0.00001 0.00000 -3.13205 D26 3.10273 -0.00000 0.00001 0.00000 0.00001 3.10274 D27 -0.04758 -0.00000 0.00001 0.00000 0.00002 -0.04757 D28 0.00188 -0.00000 0.00001 0.00000 0.00001 0.00189 D29 3.13476 -0.00000 0.00001 0.00000 0.00001 3.13477 D30 0.00350 -0.00000 -0.00001 -0.00000 -0.00001 0.00350 D31 -3.13546 0.00000 -0.00001 0.00000 -0.00000 -3.13547 D32 3.13182 -0.00000 -0.00000 -0.00001 -0.00001 3.13181 D33 -0.00715 -0.00000 -0.00000 -0.00000 -0.00001 -0.00716 D34 -0.00138 -0.00000 0.00001 0.00000 0.00001 -0.00137 D35 -3.14054 -0.00000 0.00001 0.00001 0.00001 -3.14053 D36 3.13759 -0.00000 0.00001 -0.00000 0.00001 3.13760 D37 -0.00157 -0.00000 0.00001 0.00000 0.00001 -0.00156 D38 -0.00044 0.00000 -0.00000 -0.00000 -0.00000 -0.00044 D39 -3.13839 0.00000 -0.00001 -0.00000 -0.00001 -3.13839 D40 3.13872 0.00000 -0.00000 -0.00000 -0.00001 3.13872 D41 0.00078 0.00000 -0.00001 -0.00000 -0.00001 0.00076 D42 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D43 -3.13267 0.00000 -0.00001 -0.00000 -0.00001 -3.13268 D44 3.13812 -0.00000 -0.00000 -0.00000 -0.00000 3.13812 D45 0.00528 0.00000 -0.00000 -0.00000 -0.00001 0.00527 D46 -0.57207 0.00000 0.00026 0.00002 0.00028 -0.57179 D47 1.51548 -0.00000 0.00028 0.00002 0.00030 1.51578 D48 -2.67944 0.00000 0.00026 0.00002 0.00028 -2.67916 D49 0.30365 -0.00000 -0.00049 -0.00000 -0.00049 0.30316 D50 2.38668 -0.00000 -0.00047 -0.00002 -0.00048 2.38620 D51 -1.73753 -0.00000 -0.00047 -0.00001 -0.00048 -1.73801 D52 -1.77185 -0.00000 -0.00050 -0.00001 -0.00051 -1.77236 D53 0.31118 -0.00000 -0.00048 -0.00002 -0.00050 0.31067 D54 2.47015 -0.00000 -0.00049 -0.00001 -0.00050 2.46965 D55 2.34274 0.00000 -0.00048 0.00000 -0.00048 2.34226 D56 -1.85741 0.00000 -0.00046 -0.00001 -0.00048 -1.85788 D57 0.30156 0.00000 -0.00047 -0.00001 -0.00047 0.30109 D58 0.07302 0.00000 0.00054 -0.00002 0.00052 0.07354 D59 -2.03393 0.00000 0.00055 -0.00001 0.00054 -2.03339 D60 2.16752 -0.00000 0.00057 -0.00002 0.00055 2.16807 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001414 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.522954D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5182 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,20) 1.427 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3931 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3906 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0831 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3877 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0817 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3868 -DE/DX = 0.0 ! ! R12 R(5,10) 1.9194 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3916 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0818 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0825 -DE/DX = 0.0 ! ! R16 R(13,14) 1.09 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0905 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0903 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4264 -DE/DX = 0.0 ! ! R20 R(18,19) 1.537 -DE/DX = 0.0 ! ! R21 R(18,23) 1.0948 -DE/DX = 0.0 ! ! R22 R(18,24) 1.0888 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4325 -DE/DX = 0.0 ! ! R24 R(19,21) 1.0928 -DE/DX = 0.0 ! ! R25 R(19,22) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.0162 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.9317 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.6218 -DE/DX = 0.0 ! ! A4 A(13,1,17) 108.7776 -DE/DX = 0.0 ! ! A5 A(13,1,20) 108.9768 -DE/DX = 0.0 ! ! A6 A(17,1,20) 105.2703 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.2403 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.8921 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.8261 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9409 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.5476 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.5072 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.0996 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.4701 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.4302 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.0909 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.4318 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.4772 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.1372 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.4287 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.4338 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.905 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.4026 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6905 -DE/DX = 0.0 ! ! A25 A(1,13,14) 109.2376 -DE/DX = 0.0 ! ! A26 A(1,13,15) 110.1942 -DE/DX = 0.0 ! ! A27 A(1,13,16) 109.8572 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.5154 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.4279 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.5927 -DE/DX = 0.0 ! ! A31 A(1,17,18) 105.8127 -DE/DX = 0.0 ! ! A32 A(17,18,19) 103.4537 -DE/DX = 0.0 ! ! A33 A(17,18,23) 110.5889 -DE/DX = 0.0 ! ! A34 A(17,18,24) 107.9897 -DE/DX = 0.0 ! ! A35 A(19,18,23) 111.5922 -DE/DX = 0.0 ! ! A36 A(19,18,24) 113.641 -DE/DX = 0.0 ! ! A37 A(23,18,24) 109.3801 -DE/DX = 0.0 ! ! A38 A(18,19,20) 104.3529 -DE/DX = 0.0 ! ! A39 A(18,19,21) 112.2554 -DE/DX = 0.0 ! ! A40 A(18,19,22) 112.5572 -DE/DX = 0.0 ! ! A41 A(20,19,21) 110.2166 -DE/DX = 0.0 ! ! A42 A(20,19,22) 108.0832 -DE/DX = 0.0 ! ! A43 A(21,19,22) 109.2046 -DE/DX = 0.0 ! ! A44 A(1,20,19) 108.4199 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 84.0715 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -93.561 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -37.6919 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 144.6756 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -154.1296 -DE/DX = 0.0 ! ! D6 D(20,1,2,7) 28.2379 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -179.1992 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -58.8447 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 60.7614 -DE/DX = 0.0 ! ! D10 D(17,1,13,14) -56.2089 -DE/DX = 0.0 ! ! D11 D(17,1,13,15) 64.1456 -DE/DX = 0.0 ! ! D12 D(17,1,13,16) -176.2483 -DE/DX = 0.0 ! ! D13 D(20,1,13,14) 58.0639 -DE/DX = 0.0 ! ! D14 D(20,1,13,15) 178.4184 -DE/DX = 0.0 ! ! D15 D(20,1,13,16) -61.9755 -DE/DX = 0.0 ! ! D16 D(2,1,17,18) -83.4353 -DE/DX = 0.0 ! ! D17 D(13,1,17,18) 152.9253 -DE/DX = 0.0 ! ! D18 D(20,1,17,18) 36.2549 -DE/DX = 0.0 ! ! D19 D(2,1,20,19) 95.3293 -DE/DX = 0.0 ! ! D20 D(13,1,20,19) -141.1007 -DE/DX = 0.0 ! ! D21 D(17,1,20,19) -24.5663 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -177.8957 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) 2.8654 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) -0.2147 -DE/DX = 0.0 ! ! D25 D(7,2,3,12) -179.4536 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) 177.7733 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) -2.7263 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) 0.108 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) 179.6084 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) 0.2008 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) -179.6488 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 179.44 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) -0.4096 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.079 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) -179.9398 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) 179.7706 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) -0.0901 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -0.025 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) -179.8162 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) 179.8357 -DE/DX = 0.0 ! ! D41 D(10,5,6,9) 0.0444 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) 0.01 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) -179.489 -DE/DX = 0.0 ! ! D44 D(9,6,7,2) 179.8012 -DE/DX = 0.0 ! ! D45 D(9,6,7,8) 0.3023 -DE/DX = 0.0 ! ! D46 D(1,17,18,19) -32.7774 -DE/DX = 0.0 ! ! D47 D(1,17,18,23) 86.8307 -DE/DX = 0.0 ! ! D48 D(1,17,18,24) -153.5208 -DE/DX = 0.0 ! ! D49 D(17,18,19,20) 17.3977 -DE/DX = 0.0 ! ! D50 D(17,18,19,21) 136.7465 -DE/DX = 0.0 ! ! D51 D(17,18,19,22) -99.5534 -DE/DX = 0.0 ! ! D52 D(23,18,19,20) -101.5198 -DE/DX = 0.0 ! ! D53 D(23,18,19,21) 17.8291 -DE/DX = 0.0 ! ! D54 D(23,18,19,22) 141.5292 -DE/DX = 0.0 ! ! D55 D(24,18,19,20) 134.2294 -DE/DX = 0.0 ! ! D56 D(24,18,19,21) -106.4217 -DE/DX = 0.0 ! ! D57 D(24,18,19,22) 17.2784 -DE/DX = 0.0 ! ! D58 D(18,19,20,1) 4.1838 -DE/DX = 0.0 ! ! D59 D(21,19,20,1) -116.5356 -DE/DX = 0.0 ! ! D60 D(22,19,20,1) 124.1898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029134 -0.173649 -0.134748 2 6 0 -0.041513 -0.042483 1.390946 3 6 0 0.934047 0.677240 2.079830 4 6 0 0.908462 0.769234 3.467106 5 6 0 -0.104027 0.128760 4.167383 6 6 0 -1.084736 -0.595412 3.506272 7 6 0 -1.046906 -0.676435 2.117527 8 1 0 -1.812650 -1.232413 1.591803 9 1 0 -1.870814 -1.088041 4.062692 10 35 0 -0.149511 0.250893 6.082335 11 1 0 1.665960 1.334337 3.993440 12 1 0 1.716046 1.182095 1.526059 13 6 0 0.940952 -1.307997 -0.566828 14 1 0 0.969059 -1.351346 -1.655631 15 1 0 1.948855 -1.148040 -0.182477 16 1 0 0.565862 -2.254131 -0.175773 17 8 0 0.488280 1.033027 -0.727116 18 6 0 -0.660672 1.870109 -0.844557 19 6 0 -1.804630 0.874335 -1.093635 20 8 0 -1.271252 -0.389639 -0.681388 21 1 0 -2.697374 1.115488 -0.511395 22 1 0 -2.073390 0.800702 -2.149265 23 1 0 -0.816854 2.440996 0.076467 24 1 0 -0.492562 2.557798 -1.671775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532951 0.000000 3 C 2.539141 1.394374 0.000000 4 C 3.825650 2.423175 1.390558 0.000000 5 C 4.314802 2.782416 2.395059 1.387706 0.000000 6 C 3.830877 2.422530 2.780263 2.415912 1.386825 7 C 2.546252 1.393065 2.399590 2.781148 2.395678 8 H 2.737541 2.143176 3.380723 3.863652 3.377247 9 H 4.697278 3.402611 3.862020 3.395374 2.147813 10 Br 6.234121 4.701794 4.168443 2.868346 1.919381 11 H 4.689899 3.403538 2.151598 1.081745 2.148610 12 H 2.728002 2.146360 1.083081 2.142500 3.376207 13 C 1.518174 2.529752 3.308476 4.537463 5.056581 14 H 2.140915 3.466412 4.250889 5.544634 6.103255 15 H 2.153380 2.767576 3.078882 4.251801 4.976528 16 H 2.148992 2.777570 3.717020 4.746438 4.998993 17 O 1.420486 2.433842 2.864304 4.223463 5.012449 18 C 2.270816 3.006467 3.538093 4.718532 5.334950 19 C 2.319574 3.181553 4.196436 5.307756 5.579090 20 O 1.427049 2.434613 3.691327 4.827436 5.014153 21 H 3.039339 3.466035 4.482603 5.380559 5.439674 22 H 3.070545 4.168043 5.190873 6.358935 6.650560 23 H 2.756207 2.914907 3.192170 4.155471 4.752910 24 H 3.177329 4.042916 4.432409 5.618712 6.336162 6 7 8 9 10 6 C 0.000000 7 C 1.391621 0.000000 8 H 2.144953 1.082525 0.000000 9 H 1.081760 2.152188 2.475786 0.000000 10 Br 2.868270 4.169527 5.013093 2.972302 0.000000 11 H 3.395230 3.862887 4.945381 4.287362 2.972081 12 H 3.863309 3.381992 4.276198 4.945057 5.010697 13 C 4.604491 3.399443 3.499676 5.420966 6.915969 14 H 5.606671 4.330859 4.277602 6.390104 7.980882 15 H 4.807801 3.806181 4.159821 5.710949 6.753371 16 H 4.362715 3.217043 3.134574 5.026106 6.778703 17 O 4.800809 3.656644 3.975410 5.745130 6.883831 18 C 5.018799 3.925303 4.109568 5.856295 7.131969 19 C 4.882372 3.645627 3.413215 5.517519 7.390713 20 O 4.196860 2.822500 2.484105 4.832550 6.885966 21 H 4.655044 3.584169 3.273961 5.144028 7.121545 22 H 5.908611 4.630456 4.265810 6.495907 8.471295 23 H 4.588584 3.733260 4.096559 5.427239 6.427468 24 H 6.091435 5.012621 5.172937 6.933674 8.097265 11 12 13 14 15 11 H 0.000000 12 H 2.472580 0.000000 13 C 5.320114 3.343876 0.000000 14 H 6.293692 4.135150 1.090028 0.000000 15 H 4.866262 2.898762 1.090496 1.780875 0.000000 16 H 5.609782 4.003349 1.090315 1.779766 1.770919 17 O 4.874563 2.570297 2.389769 2.603560 2.680851 18 C 5.395043 3.426657 3.569691 3.700221 4.044404 19 C 6.175348 4.399168 3.546593 3.600396 4.359915 20 O 5.783884 4.033251 2.397989 2.625457 3.345620 21 H 6.275358 4.861475 4.371930 4.564787 5.178725 22 H 7.211125 5.292759 4.004619 3.759187 4.883063 23 H 4.767781 3.178323 4.190306 4.535583 4.538434 24 H 6.184717 4.122699 4.268517 4.173488 4.680999 16 17 18 19 20 16 H 0.000000 17 O 3.333977 0.000000 18 C 4.354424 1.426391 0.000000 19 C 4.031005 2.327435 1.536959 0.000000 20 O 2.665889 2.263188 2.346463 1.432505 0.000000 21 H 4.702732 3.194014 2.197408 1.092772 2.080416 22 H 4.493587 2.939155 2.200378 1.091791 2.053047 23 H 4.900995 2.081226 1.094802 2.190723 2.965353 24 H 5.149072 2.044348 1.088791 2.211293 3.205403 21 22 23 24 21 H 0.000000 22 H 1.780749 0.000000 23 H 2.374639 3.036994 0.000000 24 H 2.878877 2.411307 1.781897 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.498444 0.330146 -0.453795 2 6 0 -0.980557 0.199856 -0.283550 3 6 0 -0.262498 1.185803 0.392156 4 6 0 1.120000 1.104219 0.517426 5 6 0 1.786063 0.024515 -0.045005 6 6 0 1.095597 -0.968072 -0.724204 7 6 0 -0.288032 -0.873544 -0.839293 8 1 0 -0.836856 -1.647564 -1.360394 9 1 0 1.625344 -1.806619 -1.155959 10 35 0 3.694054 -0.098537 0.123680 11 1 0 1.668872 1.870543 1.048141 12 1 0 -0.790034 2.020910 0.836417 13 6 0 -2.865236 1.189572 -1.650332 14 1 0 -3.950507 1.263364 -1.720338 15 1 0 -2.438488 2.187255 -1.542185 16 1 0 -2.472635 0.740607 -2.563065 17 8 0 -3.093544 0.887727 0.709278 18 6 0 -3.280404 -0.201816 1.610705 19 6 0 -3.561313 -1.392026 0.679721 20 8 0 -3.099524 -0.955383 -0.604088 21 1 0 -3.025551 -2.293445 0.987216 22 1 0 -4.626425 -1.617575 0.598026 23 1 0 -2.379267 -0.363767 2.210968 24 1 0 -4.112847 0.044425 2.267874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7593510 0.2371406 0.2353385 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81930 -62.47352 -56.29335 -56.28947 -56.28937 Alpha occ. eigenvalues -- -19.14460 -19.13907 -10.29029 -10.23643 -10.23179 Alpha occ. eigenvalues -- -10.23046 -10.19181 -10.19150 -10.19116 -10.18847 Alpha occ. eigenvalues -- -10.18766 -10.16865 -8.69196 -6.52297 -6.51054 Alpha occ. eigenvalues -- -6.51028 -2.63336 -2.62971 -2.62957 -2.61963 Alpha occ. eigenvalues -- -2.61961 -1.10338 -1.00738 -0.88659 -0.82475 Alpha occ. eigenvalues -- -0.79482 -0.76735 -0.73701 -0.71486 -0.65034 Alpha occ. eigenvalues -- -0.63070 -0.62450 -0.58552 -0.54040 -0.51459 Alpha occ. eigenvalues -- -0.49895 -0.48829 -0.47296 -0.46395 -0.45108 Alpha occ. eigenvalues -- -0.44090 -0.42526 -0.41616 -0.39569 -0.39549 Alpha occ. eigenvalues -- -0.39064 -0.37433 -0.37108 -0.35035 -0.34889 Alpha occ. eigenvalues -- -0.31806 -0.29509 -0.28711 -0.27782 -0.27305 Alpha occ. eigenvalues -- -0.25049 Alpha virt. eigenvalues -- -0.03254 -0.03039 -0.01798 -0.00117 0.00927 Alpha virt. eigenvalues -- 0.01493 0.01816 0.03041 0.03466 0.03525 Alpha virt. eigenvalues -- 0.04237 0.04975 0.05237 0.05618 0.06296 Alpha virt. eigenvalues -- 0.06444 0.07426 0.07779 0.08136 0.08543 Alpha virt. eigenvalues -- 0.09403 0.09946 0.10102 0.11182 0.11721 Alpha virt. eigenvalues -- 0.12450 0.12773 0.13001 0.13415 0.13908 Alpha virt. eigenvalues -- 0.14419 0.14669 0.14808 0.15505 0.16340 Alpha virt. eigenvalues -- 0.16639 0.16950 0.17350 0.17665 0.18278 Alpha virt. eigenvalues -- 0.18851 0.19303 0.19414 0.20275 0.20545 Alpha virt. eigenvalues -- 0.21247 0.21632 0.22256 0.22658 0.23217 Alpha virt. eigenvalues -- 0.23431 0.24006 0.24314 0.24547 0.24928 Alpha virt. eigenvalues -- 0.25368 0.25836 0.26490 0.27031 0.27999 Alpha virt. eigenvalues -- 0.28034 0.28374 0.29380 0.30254 0.30461 Alpha virt. eigenvalues -- 0.31178 0.31832 0.33476 0.33688 0.34352 Alpha virt. eigenvalues -- 0.34854 0.36696 0.36905 0.37176 0.37343 Alpha virt. eigenvalues -- 0.38051 0.38242 0.39925 0.40712 0.42668 Alpha virt. eigenvalues -- 0.43110 0.43460 0.44370 0.45605 0.47941 Alpha virt. eigenvalues -- 0.48070 0.48810 0.49411 0.49697 0.50364 Alpha virt. eigenvalues -- 0.50962 0.52051 0.53046 0.54023 0.54843 Alpha virt. eigenvalues -- 0.55632 0.56278 0.57899 0.58758 0.59136 Alpha virt. eigenvalues -- 0.59404 0.60458 0.61094 0.62042 0.62617 Alpha virt. eigenvalues -- 0.63217 0.63935 0.64099 0.64256 0.64918 Alpha virt. eigenvalues -- 0.65424 0.66223 0.67015 0.68519 0.68594 Alpha virt. eigenvalues -- 0.69441 0.69642 0.70214 0.71871 0.72581 Alpha virt. eigenvalues -- 0.73661 0.74660 0.75637 0.75903 0.76377 Alpha virt. eigenvalues -- 0.77691 0.78817 0.79678 0.79893 0.81781 Alpha virt. eigenvalues -- 0.82431 0.83696 0.84071 0.85250 0.86335 Alpha virt. eigenvalues -- 0.88585 0.89064 0.89656 0.91883 0.92772 Alpha virt. eigenvalues -- 0.96917 0.97435 0.98185 0.99130 1.01706 Alpha virt. eigenvalues -- 1.02953 1.03953 1.05641 1.06534 1.08353 Alpha virt. eigenvalues -- 1.09769 1.10102 1.11776 1.12205 1.13600 Alpha virt. eigenvalues -- 1.14335 1.15778 1.17685 1.18823 1.20341 Alpha virt. eigenvalues -- 1.22224 1.22638 1.24109 1.24842 1.27330 Alpha virt. eigenvalues -- 1.27815 1.28518 1.29428 1.30003 1.31596 Alpha virt. eigenvalues -- 1.32539 1.32664 1.33543 1.34944 1.35848 Alpha virt. eigenvalues -- 1.37402 1.39177 1.40666 1.41864 1.42769 Alpha virt. eigenvalues -- 1.44927 1.45174 1.46750 1.48034 1.50719 Alpha virt. eigenvalues -- 1.52619 1.53351 1.54316 1.58455 1.58743 Alpha virt. eigenvalues -- 1.59611 1.63389 1.65861 1.67407 1.70701 Alpha virt. eigenvalues -- 1.72266 1.74089 1.74211 1.77899 1.78381 Alpha virt. eigenvalues -- 1.80983 1.81756 1.83483 1.84683 1.85195 Alpha virt. eigenvalues -- 1.86917 1.87498 1.89315 1.90846 1.92492 Alpha virt. eigenvalues -- 1.94980 1.96136 1.99357 2.00548 2.01628 Alpha virt. eigenvalues -- 2.01803 2.08072 2.09527 2.13871 2.16236 Alpha virt. eigenvalues -- 2.16570 2.17893 2.19266 2.22244 2.24227 Alpha virt. eigenvalues -- 2.25050 2.26463 2.26897 2.29878 2.30331 Alpha virt. eigenvalues -- 2.31753 2.34064 2.35166 2.35922 2.38891 Alpha virt. eigenvalues -- 2.39006 2.40841 2.44396 2.46738 2.48637 Alpha virt. eigenvalues -- 2.49689 2.53408 2.53946 2.57903 2.63690 Alpha virt. eigenvalues -- 2.65044 2.67522 2.71761 2.74427 2.74987 Alpha virt. eigenvalues -- 2.75677 2.77440 2.78054 2.80250 2.81693 Alpha virt. eigenvalues -- 2.83075 2.85044 2.87265 2.87612 2.89176 Alpha virt. eigenvalues -- 2.94656 2.95434 2.97141 2.99423 3.05467 Alpha virt. eigenvalues -- 3.06682 3.08215 3.11922 3.12721 3.15674 Alpha virt. eigenvalues -- 3.19191 3.19884 3.23304 3.25938 3.27232 Alpha virt. eigenvalues -- 3.27688 3.28145 3.29602 3.30693 3.31664 Alpha virt. eigenvalues -- 3.33139 3.37162 3.37290 3.39045 3.40591 Alpha virt. eigenvalues -- 3.42655 3.44524 3.46371 3.46583 3.50535 Alpha virt. eigenvalues -- 3.51760 3.52132 3.53182 3.53581 3.55135 Alpha virt. eigenvalues -- 3.56285 3.57203 3.57726 3.58832 3.60110 Alpha virt. eigenvalues -- 3.61032 3.62236 3.62953 3.63232 3.65813 Alpha virt. eigenvalues -- 3.67818 3.70794 3.72143 3.75453 3.77924 Alpha virt. eigenvalues -- 3.78126 3.79933 3.83830 3.85879 3.88723 Alpha virt. eigenvalues -- 3.89840 3.92161 3.94050 3.95165 3.96071 Alpha virt. eigenvalues -- 3.98157 3.99823 4.03608 4.06073 4.10208 Alpha virt. eigenvalues -- 4.10755 4.16596 4.24892 4.26216 4.33085 Alpha virt. eigenvalues -- 4.37340 4.38830 4.46695 4.48266 4.51756 Alpha virt. eigenvalues -- 4.65134 4.80756 4.82228 5.20882 5.22155 Alpha virt. eigenvalues -- 5.27498 5.42933 5.55551 5.59654 5.83144 Alpha virt. eigenvalues -- 6.19856 6.24417 6.25447 6.40595 6.43666 Alpha virt. eigenvalues -- 6.98583 7.01181 7.07367 7.10730 7.13719 Alpha virt. eigenvalues -- 7.16049 7.16912 7.28905 7.33460 7.51985 Alpha virt. eigenvalues -- 7.55595 7.56952 7.67880 7.86974 23.63842 Alpha virt. eigenvalues -- 23.85367 23.91705 24.00167 24.01405 24.04579 Alpha virt. eigenvalues -- 24.08948 24.10390 24.13797 24.17819 48.11842 Alpha virt. eigenvalues -- 50.05490 50.08135 289.77701 289.88913 290.10043 Alpha virt. eigenvalues -- 1020.95835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.464715 -4.570030 -0.036831 -0.054074 -0.316313 0.021071 2 C -4.570030 12.259937 -1.151499 0.888061 -0.941609 0.432819 3 C -0.036831 -1.151499 8.295657 -2.025258 0.638256 -1.532430 4 C -0.054074 0.888061 -2.025258 8.574293 -0.436336 0.907485 5 C -0.316313 -0.941609 0.638256 -0.436336 6.167741 -0.158739 6 C 0.021071 0.432819 -1.532430 0.907485 -0.158739 8.088619 7 C -0.086445 -0.950630 1.285341 -1.663820 0.524616 -1.638979 8 H 0.026805 -0.073229 0.033068 -0.009543 0.026646 -0.096642 9 H -0.001724 0.013667 -0.002544 -0.009888 -0.081411 0.420157 10 Br -0.007128 0.016165 0.022019 0.075962 -0.080063 0.072200 11 H -0.002607 0.019019 -0.005973 0.414397 -0.080779 -0.003882 12 H 0.037866 -0.094572 0.463127 -0.108627 0.033661 -0.011566 13 C -0.551314 -1.041460 0.391830 -0.106776 0.148135 -0.061179 14 H -0.077237 0.049927 -0.006737 0.003612 -0.000798 0.003879 15 H -0.042676 0.013306 0.007838 0.015894 -0.000512 -0.000624 16 H -0.049893 0.012772 -0.005305 -0.002567 0.000554 0.010279 17 O 0.249964 -0.041906 0.008187 0.065508 0.011609 0.008447 18 C -0.278137 0.295356 -0.081302 -0.010464 -0.014336 0.063302 19 C -0.154276 0.083180 0.012969 0.038763 -0.010319 -0.048933 20 O 0.240628 -0.120561 0.037214 -0.002127 0.021647 0.050696 21 H -0.034804 0.040188 -0.009452 0.007788 -0.004776 0.009202 22 H -0.026417 0.011467 0.000630 -0.001351 0.000839 0.000769 23 H -0.011971 0.026994 -0.028835 0.016910 -0.009901 0.013651 24 H -0.017987 0.012455 0.009178 0.000639 0.000949 -0.001565 7 8 9 10 11 12 1 C -0.086445 0.026805 -0.001724 -0.007128 -0.002607 0.037866 2 C -0.950630 -0.073229 0.013667 0.016165 0.019019 -0.094572 3 C 1.285341 0.033068 -0.002544 0.022019 -0.005973 0.463127 4 C -1.663820 -0.009543 -0.009888 0.075962 0.414397 -0.108627 5 C 0.524616 0.026646 -0.081411 -0.080063 -0.080779 0.033661 6 C -1.638979 -0.096642 0.420157 0.072200 -0.003882 -0.011566 7 C 7.998750 0.449522 -0.002575 0.026875 -0.004372 0.037397 8 H 0.449522 0.542754 -0.005238 -0.000269 0.000060 -0.000389 9 H -0.002575 -0.005238 0.559529 -0.004899 0.000005 0.000061 10 Br 0.026875 -0.000269 -0.004899 34.940467 -0.005078 -0.000249 11 H -0.004372 0.000060 0.000005 -0.005078 0.559405 -0.005152 12 H 0.037397 -0.000389 0.000061 -0.000249 -0.005152 0.544716 13 C 0.363019 -0.008554 0.000729 0.001111 0.000729 -0.011071 14 H -0.003689 -0.000151 -0.000002 0.000005 -0.000002 -0.000196 15 H -0.007031 0.000030 -0.000004 -0.000041 -0.000023 0.000407 16 H 0.010734 0.000267 -0.000015 -0.000037 -0.000004 -0.000007 17 O 0.007933 0.000196 0.000030 0.000008 0.000097 0.001350 18 C -0.029376 0.002337 -0.000356 -0.000269 0.000000 -0.004321 19 C -0.026091 -0.005765 0.000269 -0.000131 -0.000067 0.001422 20 O 0.055453 -0.000721 0.000189 0.000114 0.000036 0.000137 21 H -0.022893 0.000643 -0.000024 -0.000043 -0.000002 -0.000015 22 H 0.008690 -0.000031 0.000000 0.000004 0.000000 0.000004 23 H -0.013241 -0.000025 -0.000013 -0.000078 -0.000032 0.000536 24 H -0.000194 -0.000018 0.000000 0.000006 0.000001 -0.000016 13 14 15 16 17 18 1 C -0.551314 -0.077237 -0.042676 -0.049893 0.249964 -0.278137 2 C -1.041460 0.049927 0.013306 0.012772 -0.041906 0.295356 3 C 0.391830 -0.006737 0.007838 -0.005305 0.008187 -0.081302 4 C -0.106776 0.003612 0.015894 -0.002567 0.065508 -0.010464 5 C 0.148135 -0.000798 -0.000512 0.000554 0.011609 -0.014336 6 C -0.061179 0.003879 -0.000624 0.010279 0.008447 0.063302 7 C 0.363019 -0.003689 -0.007031 0.010734 0.007933 -0.029376 8 H -0.008554 -0.000151 0.000030 0.000267 0.000196 0.002337 9 H 0.000729 -0.000002 -0.000004 -0.000015 0.000030 -0.000356 10 Br 0.001111 0.000005 -0.000041 -0.000037 0.000008 -0.000269 11 H 0.000729 -0.000002 -0.000023 -0.000004 0.000097 0.000000 12 H -0.011071 -0.000196 0.000407 -0.000007 0.001350 -0.004321 13 C 6.555640 0.401992 0.371494 0.388388 -0.173059 -0.083654 14 H 0.401992 0.541127 -0.025009 -0.024565 0.000829 0.001923 15 H 0.371494 -0.025009 0.540927 -0.024431 -0.002640 0.001712 16 H 0.388388 -0.024565 -0.024431 0.536561 0.009173 0.000202 17 O -0.173059 0.000829 -0.002640 0.009173 8.129899 0.245123 18 C -0.083654 0.001923 0.001712 0.000202 0.245123 5.271899 19 C -0.023737 -0.002921 0.002167 0.001332 -0.079404 -0.071486 20 O -0.159686 0.000074 0.010019 -0.003971 0.001102 -0.092637 21 H -0.018842 0.000002 0.000057 0.000014 0.008608 -0.060528 22 H 0.024029 -0.000015 -0.000024 0.000013 -0.000323 -0.021497 23 H -0.021584 -0.000021 0.000075 0.000065 -0.046503 0.475994 24 H 0.012817 -0.000020 -0.000014 0.000015 -0.044241 0.382136 19 20 21 22 23 24 1 C -0.154276 0.240628 -0.034804 -0.026417 -0.011971 -0.017987 2 C 0.083180 -0.120561 0.040188 0.011467 0.026994 0.012455 3 C 0.012969 0.037214 -0.009452 0.000630 -0.028835 0.009178 4 C 0.038763 -0.002127 0.007788 -0.001351 0.016910 0.000639 5 C -0.010319 0.021647 -0.004776 0.000839 -0.009901 0.000949 6 C -0.048933 0.050696 0.009202 0.000769 0.013651 -0.001565 7 C -0.026091 0.055453 -0.022893 0.008690 -0.013241 -0.000194 8 H -0.005765 -0.000721 0.000643 -0.000031 -0.000025 -0.000018 9 H 0.000269 0.000189 -0.000024 0.000000 -0.000013 0.000000 10 Br -0.000131 0.000114 -0.000043 0.000004 -0.000078 0.000006 11 H -0.000067 0.000036 -0.000002 0.000000 -0.000032 0.000001 12 H 0.001422 0.000137 -0.000015 0.000004 0.000536 -0.000016 13 C -0.023737 -0.159686 -0.018842 0.024029 -0.021584 0.012817 14 H -0.002921 0.000074 0.000002 -0.000015 -0.000021 -0.000020 15 H 0.002167 0.010019 0.000057 -0.000024 0.000075 -0.000014 16 H 0.001332 -0.003971 0.000014 0.000013 0.000065 0.000015 17 O -0.079404 0.001102 0.008608 -0.000323 -0.046503 -0.044241 18 C -0.071486 -0.092637 -0.060528 -0.021497 0.475994 0.382136 19 C 5.247983 0.245564 0.471466 0.399999 -0.064403 -0.011471 20 O 0.245564 8.215560 -0.042141 -0.064464 -0.001822 0.008117 21 H 0.471466 -0.042141 0.606106 -0.057876 -0.009237 0.005232 22 H 0.399999 -0.064464 -0.057876 0.618272 0.006847 -0.010444 23 H -0.064403 -0.001822 -0.009237 0.006847 0.603179 -0.049248 24 H -0.011471 0.008117 0.005232 -0.010444 -0.049248 0.591873 Mulliken charges: 1 1 C 0.278815 2 C 0.810180 3 C -0.319147 4 C -0.578482 5 C 0.561242 6 C -0.548036 7 C -0.318995 8 H 0.118244 9 H 0.114055 10 Br -0.056652 11 H 0.114222 12 H 0.115498 13 C -0.398997 14 H 0.137992 15 H 0.139101 16 H 0.140426 17 O -0.359987 18 C 0.008378 19 C -0.006108 20 O -0.398420 21 H 0.111326 22 H 0.110880 23 H 0.112664 24 H 0.111800 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.278815 2 C 0.810180 3 C -0.203649 4 C -0.464260 5 C 0.561242 6 C -0.433980 7 C -0.200751 10 Br -0.056652 13 C 0.018523 17 O -0.359987 18 C 0.232842 19 C 0.216099 20 O -0.398420 Electronic spatial extent (au): = 4334.4544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8040 Y= -0.4909 Z= 0.8812 Tot= 2.0669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.0887 YY= -87.1623 ZZ= -87.6141 XY= 2.6668 XZ= -4.1438 YZ= -0.6883 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1336 YY= 1.7927 ZZ= 1.3409 XY= 2.6668 XZ= -4.1438 YZ= -0.6883 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.1753 YYY= -5.4798 ZZZ= 8.7947 XYY= 32.5342 XXY= -13.6517 XXZ= 20.9423 XZZ= 19.1125 YZZ= -1.8748 YYZ= 2.4811 XYZ= 15.4304 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3890.0207 YYYY= -508.3890 ZZZZ= -488.3411 XXXY= 38.1047 XXXZ= -59.6547 YYYX= 1.1791 YYYZ= 11.4640 ZZZX= -5.2002 ZZZY= 5.4087 XXYY= -762.6400 XXZZ= -725.9889 YYZZ= -166.1520 XXYZ= -33.7863 YYXZ= 1.7425 ZZXY= -5.5472 N-N= 1.060946679488D+03 E-N=-9.530034400936D+03 KE= 3.107418285374D+03 B after Tr= -0.060951 0.058719 0.095056 Rot= 0.999711 -0.013353 -0.013513 -0.014699 Ang= -2.75 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 Br,5,B9,4,A8,3,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 C,1,B12,2,A11,3,D10,0 H,13,B13,1,A12,2,D11,0 H,13,B14,1,A13,2,D12,0 H,13,B15,1,A14,2,D13,0 O,1,B16,2,A15,3,D14,0 C,17,B17,1,A16,2,D15,0 C,18,B18,17,A17,1,D16,0 O,1,B19,2,A18,3,D17,0 H,19,B20,18,A19,17,D18,0 H,19,B21,18,A20,17,D19,0 H,18,B22,17,A21,1,D20,0 H,18,B23,17,A22,1,D21,0 Variables: B1=1.53295073 B2=1.39437414 B3=1.39055808 B4=1.38770641 B5=1.38682496 B6=1.39306484 B7=1.08252548 B8=1.08175987 B9=1.91938124 B10=1.0817446 B11=1.08308059 B12=1.51817397 B13=1.09002753 B14=1.09049605 B15=1.09031474 B16=1.4204859 B17=1.4263907 B18=1.53695899 B19=1.42704919 B20=1.09277178 B21=1.09179148 B22=1.09480224 B23=1.08879131 A1=120.24033324 A2=120.94092462 A3=119.09958094 A4=121.09088578 A5=118.82613656 A6=119.40260525 A7=120.43377465 A8=119.43177305 A9=120.43019095 A10=119.5071573 A11=112.01619096 A12=109.23763107 A13=110.19421167 A14=109.85722737 A15=110.931713 A16=105.81269856 A17=103.45371519 A18=110.62182189 A19=112.25540995 A20=112.55723208 A21=110.58892506 A22=107.98969093 D1=-177.89572015 D2=0.20077643 D3=-0.07903416 D4=-0.21470699 D5=179.60836849 D6=179.80124816 D7=-179.93979439 D8=179.77062742 D9=179.43996599 D10=84.071466 D11=-179.19917837 D12=-58.84468929 D13=60.76139121 D14=-37.69193408 D15=-83.43527799 D16=-32.77735152 D17=-154.129645 D18=136.74654902 D19=-99.55335668 D20=86.83068353 D21=-153.5207711 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C10H11Br1O2\BESSELMAN\0 8-Feb-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H1 1O2Br 1,2-ethanediol protected 4'-bromoacetophenone\\0,1\C,0.029133875 4,-0.1736488147,-0.1347482522\C,-0.0415128775,-0.042483497,1.390945896 4\C,0.9340466938,0.67723987,2.0798298134\C,0.9084624958,0.7692335688,3 .4671057012\C,-0.1040267686,0.1287603934,4.1673832725\C,-1.0847358753, -0.595411931,3.5062724145\C,-1.0469058501,-0.6764350983,2.1175269153\H ,-1.8126502193,-1.2324132088,1.5918033126\H,-1.8708135648,-1.088040834 9,4.0626922659\Br,-0.1495112776,0.2508933346,6.0823347235\H,1.66596003 74,1.3343366365,3.9934396134\H,1.716046236,1.1820945265,1.5260590586\C ,0.9409519015,-1.307997448,-0.5668284278\H,0.9690593246,-1.351346489,- 1.655630913\H,1.9488552714,-1.1480395352,-0.1824771567\H,0.5658615123, -2.2541311423,-0.1757728478\O,0.4882800521,1.0330265348,-0.7271160282\ C,-0.6606723722,1.8701085415,-0.8445573637\C,-1.8046298903,0.874335333 8,-1.0936353425\O,-1.271251792,-0.389638658,-0.6813879017\H,-2.6973739 676,1.1154884663,-0.5113953991\H,-2.0733895473,0.8007020763,-2.1492654 994\H,-0.8168539607,2.4409964906,0.0764671776\H,-0.4925615577,2.557797 8548,-1.671774793\\Version=ES64L-G16RevC.01\State=1-A\HF=-3112.4240776 \RMSD=4.568e-09\RMSF=5.577e-06\Dipole=-0.2458062,0.3486389,-0.6923019\ Quadrupole=1.5828818,1.0545596,-2.6374414,-0.662943,1.9714615,-2.85844 76\PG=C01 [X(C10H11Br1O2)]\\@ The archive entry for this job was punched. THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 6 hours 0 minutes 57.5 seconds. Elapsed time: 0 days 6 hours 2 minutes 20.1 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 8 12:28:31 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.chk" -------------------------------------------------------- C10H11O2Br 1,2-ethanediol protected 4'-bromoacetophenone -------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0291338754,-0.1736488147,-0.1347482522 C,0,-0.0415128775,-0.042483497,1.3909458964 C,0,0.9340466938,0.67723987,2.0798298134 C,0,0.9084624958,0.7692335688,3.4671057012 C,0,-0.1040267686,0.1287603934,4.1673832725 C,0,-1.0847358753,-0.595411931,3.5062724145 C,0,-1.0469058501,-0.6764350983,2.1175269153 H,0,-1.8126502193,-1.2324132088,1.5918033126 H,0,-1.8708135648,-1.0880408349,4.0626922659 Br,0,-0.1495112776,0.2508933346,6.0823347235 H,0,1.6659600374,1.3343366365,3.9934396134 H,0,1.716046236,1.1820945265,1.5260590586 C,0,0.9409519015,-1.307997448,-0.5668284278 H,0,0.9690593246,-1.351346489,-1.655630913 H,0,1.9488552714,-1.1480395352,-0.1824771567 H,0,0.5658615123,-2.2541311423,-0.1757728478 O,0,0.4882800521,1.0330265348,-0.7271160282 C,0,-0.6606723722,1.8701085415,-0.8445573637 C,0,-1.8046298903,0.8743353338,-1.0936353425 O,0,-1.271251792,-0.389638658,-0.6813879017 H,0,-2.6973739676,1.1154884663,-0.5113953991 H,0,-2.0733895473,0.8007020763,-2.1492654994 H,0,-0.8168539607,2.4409964906,0.0764671776 H,0,-0.4925615577,2.5577978548,-1.671774793 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5182 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.4205 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.427 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3931 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3906 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0831 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3877 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0817 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3868 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.9194 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3916 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0818 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0825 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.09 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0905 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0903 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4264 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.537 calculate D2E/DX2 analytically ! ! R21 R(18,23) 1.0948 calculate D2E/DX2 analytically ! ! R22 R(18,24) 1.0888 calculate D2E/DX2 analytically ! ! R23 R(19,20) 1.4325 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.0928 calculate D2E/DX2 analytically ! ! R25 R(19,22) 1.0918 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 112.0162 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.9317 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.6218 calculate D2E/DX2 analytically ! ! A4 A(13,1,17) 108.7776 calculate D2E/DX2 analytically ! ! A5 A(13,1,20) 108.9768 calculate D2E/DX2 analytically ! ! A6 A(17,1,20) 105.2703 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.2403 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.8921 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.8261 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.9409 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.5476 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.5072 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.0996 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 120.4701 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.4302 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.0909 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 119.4318 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.4772 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.1372 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.4287 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.4338 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.905 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.4026 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.6905 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 109.2376 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 110.1942 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 109.8572 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 109.5154 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 109.4279 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 108.5927 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 105.8127 calculate D2E/DX2 analytically ! ! A32 A(17,18,19) 103.4537 calculate D2E/DX2 analytically ! ! A33 A(17,18,23) 110.5889 calculate D2E/DX2 analytically ! ! A34 A(17,18,24) 107.9897 calculate D2E/DX2 analytically ! ! A35 A(19,18,23) 111.5922 calculate D2E/DX2 analytically ! ! A36 A(19,18,24) 113.641 calculate D2E/DX2 analytically ! ! A37 A(23,18,24) 109.3801 calculate D2E/DX2 analytically ! ! A38 A(18,19,20) 104.3529 calculate D2E/DX2 analytically ! ! A39 A(18,19,21) 112.2554 calculate D2E/DX2 analytically ! ! A40 A(18,19,22) 112.5572 calculate D2E/DX2 analytically ! ! A41 A(20,19,21) 110.2166 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 108.0832 calculate D2E/DX2 analytically ! ! A43 A(21,19,22) 109.2046 calculate D2E/DX2 analytically ! ! A44 A(1,20,19) 108.4199 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 84.0715 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -93.561 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -37.6919 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) 144.6756 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -154.1296 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,7) 28.2379 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -179.1992 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -58.8447 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 60.7614 calculate D2E/DX2 analytically ! ! D10 D(17,1,13,14) -56.2089 calculate D2E/DX2 analytically ! ! D11 D(17,1,13,15) 64.1456 calculate D2E/DX2 analytically ! ! D12 D(17,1,13,16) -176.2483 calculate D2E/DX2 analytically ! ! D13 D(20,1,13,14) 58.0639 calculate D2E/DX2 analytically ! ! D14 D(20,1,13,15) 178.4184 calculate D2E/DX2 analytically ! ! D15 D(20,1,13,16) -61.9755 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,18) -83.4353 calculate D2E/DX2 analytically ! ! D17 D(13,1,17,18) 152.9253 calculate D2E/DX2 analytically ! ! D18 D(20,1,17,18) 36.2549 calculate D2E/DX2 analytically ! ! D19 D(2,1,20,19) 95.3293 calculate D2E/DX2 analytically ! ! D20 D(13,1,20,19) -141.1007 calculate D2E/DX2 analytically ! ! D21 D(17,1,20,19) -24.5663 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -177.8957 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,12) 2.8654 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) -0.2147 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,12) -179.4536 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,6) 177.7733 calculate D2E/DX2 analytically ! ! D27 D(1,2,7,8) -2.7263 calculate D2E/DX2 analytically ! ! D28 D(3,2,7,6) 0.108 calculate D2E/DX2 analytically ! ! D29 D(3,2,7,8) 179.6084 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) 0.2008 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) -179.6488 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) 179.44 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,11) -0.4096 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -0.079 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,10) -179.9398 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,6) 179.7706 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,10) -0.0901 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) -0.025 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,9) -179.8162 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,7) 179.8357 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,9) 0.0444 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,2) 0.01 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,8) -179.489 calculate D2E/DX2 analytically ! ! D44 D(9,6,7,2) 179.8012 calculate D2E/DX2 analytically ! ! D45 D(9,6,7,8) 0.3023 calculate D2E/DX2 analytically ! ! D46 D(1,17,18,19) -32.7774 calculate D2E/DX2 analytically ! ! D47 D(1,17,18,23) 86.8307 calculate D2E/DX2 analytically ! ! D48 D(1,17,18,24) -153.5208 calculate D2E/DX2 analytically ! ! D49 D(17,18,19,20) 17.3977 calculate D2E/DX2 analytically ! ! D50 D(17,18,19,21) 136.7465 calculate D2E/DX2 analytically ! ! D51 D(17,18,19,22) -99.5534 calculate D2E/DX2 analytically ! ! D52 D(23,18,19,20) -101.5198 calculate D2E/DX2 analytically ! ! D53 D(23,18,19,21) 17.8291 calculate D2E/DX2 analytically ! ! D54 D(23,18,19,22) 141.5292 calculate D2E/DX2 analytically ! ! D55 D(24,18,19,20) 134.2294 calculate D2E/DX2 analytically ! ! D56 D(24,18,19,21) -106.4217 calculate D2E/DX2 analytically ! ! D57 D(24,18,19,22) 17.2784 calculate D2E/DX2 analytically ! ! D58 D(18,19,20,1) 4.1838 calculate D2E/DX2 analytically ! ! D59 D(21,19,20,1) -116.5356 calculate D2E/DX2 analytically ! ! D60 D(22,19,20,1) 124.1898 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 0.029134 -0.173649 -0.134748 2 6 0 -0.041513 -0.042483 1.390946 3 6 0 0.934047 0.677240 2.079830 4 6 0 0.908462 0.769234 3.467106 5 6 0 -0.104027 0.128760 4.167383 6 6 0 -1.084736 -0.595412 3.506272 7 6 0 -1.046906 -0.676435 2.117527 8 1 0 -1.812650 -1.232413 1.591803 9 1 0 -1.870814 -1.088041 4.062692 10 35 0 -0.149511 0.250893 6.082335 11 1 0 1.665960 1.334337 3.993440 12 1 0 1.716046 1.182095 1.526059 13 6 0 0.940952 -1.307997 -0.566828 14 1 0 0.969059 -1.351346 -1.655631 15 1 0 1.948855 -1.148040 -0.182477 16 1 0 0.565862 -2.254131 -0.175773 17 8 0 0.488280 1.033027 -0.727116 18 6 0 -0.660672 1.870109 -0.844557 19 6 0 -1.804630 0.874335 -1.093635 20 8 0 -1.271252 -0.389639 -0.681388 21 1 0 -2.697374 1.115488 -0.511395 22 1 0 -2.073390 0.800702 -2.149265 23 1 0 -0.816854 2.440996 0.076467 24 1 0 -0.492562 2.557798 -1.671775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532951 0.000000 3 C 2.539141 1.394374 0.000000 4 C 3.825650 2.423175 1.390558 0.000000 5 C 4.314802 2.782416 2.395059 1.387706 0.000000 6 C 3.830877 2.422530 2.780263 2.415912 1.386825 7 C 2.546252 1.393065 2.399590 2.781148 2.395678 8 H 2.737541 2.143176 3.380723 3.863652 3.377247 9 H 4.697278 3.402611 3.862020 3.395374 2.147813 10 Br 6.234121 4.701794 4.168443 2.868346 1.919381 11 H 4.689899 3.403538 2.151598 1.081745 2.148610 12 H 2.728002 2.146360 1.083081 2.142500 3.376207 13 C 1.518174 2.529752 3.308476 4.537463 5.056581 14 H 2.140915 3.466412 4.250889 5.544634 6.103255 15 H 2.153380 2.767576 3.078882 4.251801 4.976528 16 H 2.148992 2.777570 3.717020 4.746438 4.998993 17 O 1.420486 2.433842 2.864304 4.223463 5.012449 18 C 2.270816 3.006467 3.538093 4.718532 5.334950 19 C 2.319574 3.181553 4.196436 5.307756 5.579090 20 O 1.427049 2.434613 3.691327 4.827436 5.014153 21 H 3.039339 3.466035 4.482603 5.380559 5.439674 22 H 3.070545 4.168043 5.190873 6.358935 6.650560 23 H 2.756207 2.914907 3.192170 4.155471 4.752910 24 H 3.177329 4.042916 4.432409 5.618712 6.336162 6 7 8 9 10 6 C 0.000000 7 C 1.391621 0.000000 8 H 2.144953 1.082525 0.000000 9 H 1.081760 2.152188 2.475786 0.000000 10 Br 2.868270 4.169527 5.013093 2.972302 0.000000 11 H 3.395230 3.862887 4.945381 4.287362 2.972081 12 H 3.863309 3.381992 4.276198 4.945057 5.010697 13 C 4.604491 3.399443 3.499676 5.420966 6.915969 14 H 5.606671 4.330859 4.277602 6.390104 7.980882 15 H 4.807801 3.806181 4.159821 5.710949 6.753371 16 H 4.362715 3.217043 3.134574 5.026106 6.778703 17 O 4.800809 3.656644 3.975410 5.745130 6.883831 18 C 5.018799 3.925303 4.109568 5.856295 7.131969 19 C 4.882372 3.645627 3.413215 5.517519 7.390713 20 O 4.196860 2.822500 2.484105 4.832550 6.885966 21 H 4.655044 3.584169 3.273961 5.144028 7.121545 22 H 5.908611 4.630456 4.265810 6.495907 8.471295 23 H 4.588584 3.733260 4.096559 5.427239 6.427468 24 H 6.091435 5.012621 5.172937 6.933674 8.097265 11 12 13 14 15 11 H 0.000000 12 H 2.472580 0.000000 13 C 5.320114 3.343876 0.000000 14 H 6.293692 4.135150 1.090028 0.000000 15 H 4.866262 2.898762 1.090496 1.780875 0.000000 16 H 5.609782 4.003349 1.090315 1.779766 1.770919 17 O 4.874563 2.570297 2.389769 2.603560 2.680851 18 C 5.395043 3.426657 3.569691 3.700221 4.044404 19 C 6.175348 4.399168 3.546593 3.600396 4.359915 20 O 5.783884 4.033251 2.397989 2.625457 3.345620 21 H 6.275358 4.861475 4.371930 4.564787 5.178725 22 H 7.211125 5.292759 4.004619 3.759187 4.883063 23 H 4.767781 3.178323 4.190306 4.535583 4.538434 24 H 6.184717 4.122699 4.268517 4.173488 4.680999 16 17 18 19 20 16 H 0.000000 17 O 3.333977 0.000000 18 C 4.354424 1.426391 0.000000 19 C 4.031005 2.327435 1.536959 0.000000 20 O 2.665889 2.263188 2.346463 1.432505 0.000000 21 H 4.702732 3.194014 2.197408 1.092772 2.080416 22 H 4.493587 2.939155 2.200378 1.091791 2.053047 23 H 4.900995 2.081226 1.094802 2.190723 2.965353 24 H 5.149072 2.044348 1.088791 2.211293 3.205403 21 22 23 24 21 H 0.000000 22 H 1.780749 0.000000 23 H 2.374639 3.036994 0.000000 24 H 2.878877 2.411307 1.781897 0.000000 Stoichiometry C10H11BrO2 Framework group C1[X(C10H11BrO2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.498444 0.330146 -0.453795 2 6 0 -0.980557 0.199856 -0.283550 3 6 0 -0.262498 1.185803 0.392156 4 6 0 1.120000 1.104219 0.517426 5 6 0 1.786063 0.024515 -0.045005 6 6 0 1.095597 -0.968072 -0.724204 7 6 0 -0.288032 -0.873544 -0.839293 8 1 0 -0.836856 -1.647564 -1.360394 9 1 0 1.625344 -1.806619 -1.155959 10 35 0 3.694054 -0.098537 0.123680 11 1 0 1.668872 1.870543 1.048141 12 1 0 -0.790034 2.020910 0.836417 13 6 0 -2.865236 1.189572 -1.650332 14 1 0 -3.950507 1.263364 -1.720338 15 1 0 -2.438488 2.187255 -1.542185 16 1 0 -2.472635 0.740607 -2.563065 17 8 0 -3.093544 0.887727 0.709278 18 6 0 -3.280404 -0.201816 1.610705 19 6 0 -3.561313 -1.392026 0.679721 20 8 0 -3.099524 -0.955383 -0.604088 21 1 0 -3.025551 -2.293445 0.987216 22 1 0 -4.626425 -1.617575 0.598026 23 1 0 -2.379267 -0.363767 2.210968 24 1 0 -4.112847 0.044425 2.267874 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7593510 0.2371406 0.2353385 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 471 symmetry adapted cartesian basis functions of A symmetry. There are 443 symmetry adapted basis functions of A symmetry. 443 basis functions, 692 primitive gaussians, 471 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1060.9466794876 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 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= 443 RedAO= T EigKep= 1.75D-06 NBF= 443 NBsUse= 442 1.00D-06 EigRej= 9.04D-07 NBFU= 442 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105280/Gau-465038.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) = -3112.42407761 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 442 NBasis= 443 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 442 NOA= 61 NOB= 61 NVA= 381 NVB= 381 **** Warning!!: The largest alpha MO coefficient is 0.12629551D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 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=111111111111111111111111 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.10D-14 1.33D-09 XBig12= 1.86D+02 7.64D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.10D-14 1.33D-09 XBig12= 3.30D+01 1.22D+00. 72 vectors produced by pass 2 Test12= 3.10D-14 1.33D-09 XBig12= 4.70D-01 8.15D-02. 72 vectors produced by pass 3 Test12= 3.10D-14 1.33D-09 XBig12= 6.87D-03 1.17D-02. 72 vectors produced by pass 4 Test12= 3.10D-14 1.33D-09 XBig12= 3.13D-05 5.23D-04. 69 vectors produced by pass 5 Test12= 3.10D-14 1.33D-09 XBig12= 7.00D-08 2.60D-05. 23 vectors produced by pass 6 Test12= 3.10D-14 1.33D-09 XBig12= 1.34D-10 1.07D-06. 3 vectors produced by pass 7 Test12= 3.10D-14 1.33D-09 XBig12= 2.32D-13 4.35D-08. 1 vectors produced by pass 8 Test12= 3.10D-14 1.33D-09 XBig12= 3.20D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 456 with 75 vectors. Isotropic polarizability for W= 0.000000 145.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.81930 -62.47352 -56.29335 -56.28947 -56.28937 Alpha occ. eigenvalues -- -19.14460 -19.13907 -10.29029 -10.23643 -10.23179 Alpha occ. eigenvalues -- -10.23046 -10.19181 -10.19149 -10.19116 -10.18847 Alpha occ. eigenvalues -- -10.18766 -10.16865 -8.69196 -6.52297 -6.51054 Alpha occ. eigenvalues -- -6.51028 -2.63336 -2.62971 -2.62957 -2.61963 Alpha occ. eigenvalues -- -2.61961 -1.10338 -1.00738 -0.88659 -0.82475 Alpha occ. eigenvalues -- -0.79482 -0.76735 -0.73701 -0.71486 -0.65034 Alpha occ. eigenvalues -- -0.63070 -0.62450 -0.58552 -0.54040 -0.51460 Alpha occ. eigenvalues -- -0.49895 -0.48829 -0.47296 -0.46395 -0.45108 Alpha occ. eigenvalues -- -0.44090 -0.42526 -0.41616 -0.39569 -0.39549 Alpha occ. eigenvalues -- -0.39064 -0.37433 -0.37108 -0.35035 -0.34889 Alpha occ. eigenvalues -- -0.31806 -0.29509 -0.28711 -0.27782 -0.27305 Alpha occ. eigenvalues -- -0.25049 Alpha virt. eigenvalues -- -0.03254 -0.03039 -0.01798 -0.00117 0.00927 Alpha virt. eigenvalues -- 0.01493 0.01816 0.03041 0.03466 0.03525 Alpha virt. eigenvalues -- 0.04237 0.04975 0.05237 0.05618 0.06296 Alpha virt. eigenvalues -- 0.06444 0.07426 0.07779 0.08136 0.08543 Alpha virt. eigenvalues -- 0.09403 0.09946 0.10102 0.11182 0.11721 Alpha virt. eigenvalues -- 0.12450 0.12773 0.13001 0.13415 0.13908 Alpha virt. eigenvalues -- 0.14419 0.14669 0.14808 0.15505 0.16340 Alpha virt. eigenvalues -- 0.16639 0.16950 0.17350 0.17665 0.18278 Alpha virt. eigenvalues -- 0.18851 0.19303 0.19414 0.20275 0.20545 Alpha virt. eigenvalues -- 0.21247 0.21632 0.22256 0.22658 0.23217 Alpha virt. eigenvalues -- 0.23431 0.24006 0.24314 0.24547 0.24928 Alpha virt. eigenvalues -- 0.25368 0.25836 0.26490 0.27031 0.27999 Alpha virt. eigenvalues -- 0.28034 0.28374 0.29380 0.30254 0.30461 Alpha virt. eigenvalues -- 0.31178 0.31832 0.33476 0.33688 0.34352 Alpha virt. eigenvalues -- 0.34854 0.36696 0.36905 0.37176 0.37343 Alpha virt. eigenvalues -- 0.38051 0.38242 0.39925 0.40712 0.42668 Alpha virt. eigenvalues -- 0.43110 0.43460 0.44370 0.45605 0.47941 Alpha virt. eigenvalues -- 0.48070 0.48810 0.49411 0.49697 0.50364 Alpha virt. eigenvalues -- 0.50962 0.52051 0.53046 0.54023 0.54843 Alpha virt. eigenvalues -- 0.55632 0.56278 0.57899 0.58758 0.59136 Alpha virt. eigenvalues -- 0.59404 0.60458 0.61094 0.62042 0.62617 Alpha virt. eigenvalues -- 0.63217 0.63935 0.64099 0.64256 0.64918 Alpha virt. eigenvalues -- 0.65424 0.66223 0.67015 0.68519 0.68594 Alpha virt. eigenvalues -- 0.69441 0.69642 0.70214 0.71871 0.72581 Alpha virt. eigenvalues -- 0.73661 0.74660 0.75637 0.75903 0.76377 Alpha virt. eigenvalues -- 0.77691 0.78817 0.79678 0.79893 0.81781 Alpha virt. eigenvalues -- 0.82431 0.83696 0.84071 0.85250 0.86335 Alpha virt. eigenvalues -- 0.88585 0.89064 0.89656 0.91883 0.92772 Alpha virt. eigenvalues -- 0.96917 0.97435 0.98185 0.99130 1.01706 Alpha virt. eigenvalues -- 1.02953 1.03953 1.05641 1.06534 1.08353 Alpha virt. eigenvalues -- 1.09769 1.10102 1.11776 1.12205 1.13600 Alpha virt. eigenvalues -- 1.14335 1.15778 1.17685 1.18823 1.20341 Alpha virt. eigenvalues -- 1.22224 1.22638 1.24109 1.24842 1.27330 Alpha virt. eigenvalues -- 1.27815 1.28518 1.29428 1.30003 1.31596 Alpha virt. eigenvalues -- 1.32539 1.32664 1.33543 1.34944 1.35848 Alpha virt. eigenvalues -- 1.37402 1.39177 1.40666 1.41864 1.42769 Alpha virt. eigenvalues -- 1.44927 1.45174 1.46750 1.48034 1.50719 Alpha virt. eigenvalues -- 1.52619 1.53351 1.54316 1.58455 1.58743 Alpha virt. eigenvalues -- 1.59611 1.63389 1.65861 1.67407 1.70701 Alpha virt. eigenvalues -- 1.72266 1.74089 1.74211 1.77899 1.78381 Alpha virt. eigenvalues -- 1.80983 1.81756 1.83483 1.84683 1.85195 Alpha virt. eigenvalues -- 1.86917 1.87498 1.89315 1.90846 1.92492 Alpha virt. eigenvalues -- 1.94980 1.96136 1.99357 2.00548 2.01628 Alpha virt. eigenvalues -- 2.01803 2.08072 2.09527 2.13871 2.16236 Alpha virt. eigenvalues -- 2.16570 2.17893 2.19266 2.22244 2.24227 Alpha virt. eigenvalues -- 2.25050 2.26463 2.26897 2.29878 2.30331 Alpha virt. eigenvalues -- 2.31753 2.34064 2.35166 2.35922 2.38891 Alpha virt. eigenvalues -- 2.39006 2.40841 2.44396 2.46738 2.48637 Alpha virt. eigenvalues -- 2.49689 2.53408 2.53946 2.57903 2.63690 Alpha virt. eigenvalues -- 2.65044 2.67522 2.71761 2.74427 2.74987 Alpha virt. eigenvalues -- 2.75677 2.77440 2.78054 2.80250 2.81693 Alpha virt. eigenvalues -- 2.83075 2.85044 2.87265 2.87612 2.89176 Alpha virt. eigenvalues -- 2.94656 2.95434 2.97141 2.99423 3.05467 Alpha virt. eigenvalues -- 3.06682 3.08215 3.11922 3.12721 3.15674 Alpha virt. eigenvalues -- 3.19191 3.19884 3.23304 3.25938 3.27232 Alpha virt. eigenvalues -- 3.27688 3.28145 3.29602 3.30693 3.31664 Alpha virt. eigenvalues -- 3.33139 3.37162 3.37290 3.39045 3.40591 Alpha virt. eigenvalues -- 3.42655 3.44524 3.46371 3.46583 3.50535 Alpha virt. eigenvalues -- 3.51760 3.52132 3.53182 3.53581 3.55135 Alpha virt. eigenvalues -- 3.56285 3.57203 3.57726 3.58832 3.60110 Alpha virt. eigenvalues -- 3.61032 3.62236 3.62953 3.63232 3.65813 Alpha virt. eigenvalues -- 3.67818 3.70794 3.72143 3.75453 3.77924 Alpha virt. eigenvalues -- 3.78126 3.79933 3.83830 3.85879 3.88723 Alpha virt. eigenvalues -- 3.89840 3.92161 3.94050 3.95165 3.96071 Alpha virt. eigenvalues -- 3.98157 3.99823 4.03608 4.06073 4.10208 Alpha virt. eigenvalues -- 4.10755 4.16596 4.24892 4.26216 4.33085 Alpha virt. eigenvalues -- 4.37340 4.38830 4.46695 4.48266 4.51756 Alpha virt. eigenvalues -- 4.65134 4.80756 4.82228 5.20882 5.22155 Alpha virt. eigenvalues -- 5.27498 5.42933 5.55551 5.59654 5.83144 Alpha virt. eigenvalues -- 6.19857 6.24417 6.25447 6.40595 6.43666 Alpha virt. eigenvalues -- 6.98583 7.01181 7.07367 7.10730 7.13719 Alpha virt. eigenvalues -- 7.16049 7.16912 7.28905 7.33460 7.51985 Alpha virt. eigenvalues -- 7.55595 7.56952 7.67880 7.86974 23.63842 Alpha virt. eigenvalues -- 23.85367 23.91705 24.00167 24.01405 24.04579 Alpha virt. eigenvalues -- 24.08948 24.10390 24.13797 24.17819 48.11842 Alpha virt. eigenvalues -- 50.05490 50.08135 289.77701 289.88913 290.10043 Alpha virt. eigenvalues -- 1020.95835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.464715 -4.570031 -0.036830 -0.054074 -0.316313 0.021071 2 C -4.570031 12.259938 -1.151499 0.888061 -0.941609 0.432819 3 C -0.036830 -1.151499 8.295657 -2.025258 0.638256 -1.532430 4 C -0.054074 0.888061 -2.025258 8.574293 -0.436336 0.907484 5 C -0.316313 -0.941609 0.638256 -0.436336 6.167740 -0.158739 6 C 0.021071 0.432819 -1.532430 0.907484 -0.158739 8.088618 7 C -0.086444 -0.950630 1.285340 -1.663820 0.524616 -1.638978 8 H 0.026805 -0.073229 0.033068 -0.009543 0.026646 -0.096642 9 H -0.001724 0.013667 -0.002544 -0.009888 -0.081411 0.420157 10 Br -0.007128 0.016165 0.022019 0.075962 -0.080063 0.072200 11 H -0.002607 0.019019 -0.005973 0.414397 -0.080779 -0.003882 12 H 0.037866 -0.094572 0.463127 -0.108627 0.033661 -0.011566 13 C -0.551314 -1.041459 0.391830 -0.106776 0.148135 -0.061179 14 H -0.077237 0.049927 -0.006737 0.003612 -0.000798 0.003879 15 H -0.042676 0.013307 0.007838 0.015894 -0.000512 -0.000624 16 H -0.049893 0.012772 -0.005305 -0.002567 0.000554 0.010279 17 O 0.249964 -0.041905 0.008187 0.065508 0.011609 0.008447 18 C -0.278137 0.295356 -0.081302 -0.010464 -0.014336 0.063302 19 C -0.154276 0.083180 0.012969 0.038763 -0.010319 -0.048933 20 O 0.240628 -0.120561 0.037214 -0.002127 0.021647 0.050696 21 H -0.034804 0.040188 -0.009452 0.007788 -0.004776 0.009202 22 H -0.026417 0.011467 0.000630 -0.001351 0.000839 0.000769 23 H -0.011971 0.026994 -0.028835 0.016910 -0.009901 0.013651 24 H -0.017987 0.012455 0.009178 0.000639 0.000949 -0.001565 7 8 9 10 11 12 1 C -0.086444 0.026805 -0.001724 -0.007128 -0.002607 0.037866 2 C -0.950630 -0.073229 0.013667 0.016165 0.019019 -0.094572 3 C 1.285340 0.033068 -0.002544 0.022019 -0.005973 0.463127 4 C -1.663820 -0.009543 -0.009888 0.075962 0.414397 -0.108627 5 C 0.524616 0.026646 -0.081411 -0.080063 -0.080779 0.033661 6 C -1.638978 -0.096642 0.420157 0.072200 -0.003882 -0.011566 7 C 7.998749 0.449522 -0.002575 0.026875 -0.004372 0.037397 8 H 0.449522 0.542754 -0.005238 -0.000269 0.000060 -0.000389 9 H -0.002575 -0.005238 0.559529 -0.004899 0.000005 0.000061 10 Br 0.026875 -0.000269 -0.004899 34.940467 -0.005078 -0.000249 11 H -0.004372 0.000060 0.000005 -0.005078 0.559405 -0.005152 12 H 0.037397 -0.000389 0.000061 -0.000249 -0.005152 0.544716 13 C 0.363019 -0.008554 0.000729 0.001111 0.000729 -0.011071 14 H -0.003689 -0.000151 -0.000002 0.000005 -0.000002 -0.000196 15 H -0.007031 0.000030 -0.000004 -0.000041 -0.000023 0.000407 16 H 0.010733 0.000267 -0.000015 -0.000037 -0.000004 -0.000007 17 O 0.007933 0.000196 0.000030 0.000008 0.000097 0.001350 18 C -0.029376 0.002337 -0.000356 -0.000269 0.000000 -0.004321 19 C -0.026091 -0.005765 0.000269 -0.000131 -0.000067 0.001422 20 O 0.055453 -0.000721 0.000189 0.000114 0.000036 0.000137 21 H -0.022893 0.000643 -0.000024 -0.000043 -0.000002 -0.000015 22 H 0.008690 -0.000031 0.000000 0.000004 0.000000 0.000004 23 H -0.013241 -0.000025 -0.000013 -0.000078 -0.000032 0.000536 24 H -0.000194 -0.000018 0.000000 0.000006 0.000001 -0.000016 13 14 15 16 17 18 1 C -0.551314 -0.077237 -0.042676 -0.049893 0.249964 -0.278137 2 C -1.041459 0.049927 0.013307 0.012772 -0.041905 0.295356 3 C 0.391830 -0.006737 0.007838 -0.005305 0.008187 -0.081302 4 C -0.106776 0.003612 0.015894 -0.002567 0.065508 -0.010464 5 C 0.148135 -0.000798 -0.000512 0.000554 0.011609 -0.014336 6 C -0.061179 0.003879 -0.000624 0.010279 0.008447 0.063302 7 C 0.363019 -0.003689 -0.007031 0.010733 0.007933 -0.029376 8 H -0.008554 -0.000151 0.000030 0.000267 0.000196 0.002337 9 H 0.000729 -0.000002 -0.000004 -0.000015 0.000030 -0.000356 10 Br 0.001111 0.000005 -0.000041 -0.000037 0.000008 -0.000269 11 H 0.000729 -0.000002 -0.000023 -0.000004 0.000097 0.000000 12 H -0.011071 -0.000196 0.000407 -0.000007 0.001350 -0.004321 13 C 6.555640 0.401992 0.371494 0.388388 -0.173059 -0.083654 14 H 0.401992 0.541127 -0.025009 -0.024565 0.000829 0.001923 15 H 0.371494 -0.025009 0.540927 -0.024431 -0.002640 0.001712 16 H 0.388388 -0.024565 -0.024431 0.536561 0.009173 0.000202 17 O -0.173059 0.000829 -0.002640 0.009173 8.129899 0.245123 18 C -0.083654 0.001923 0.001712 0.000202 0.245123 5.271899 19 C -0.023737 -0.002921 0.002167 0.001332 -0.079404 -0.071486 20 O -0.159686 0.000074 0.010019 -0.003971 0.001102 -0.092637 21 H -0.018842 0.000002 0.000057 0.000014 0.008608 -0.060528 22 H 0.024029 -0.000015 -0.000024 0.000013 -0.000323 -0.021497 23 H -0.021584 -0.000021 0.000075 0.000065 -0.046503 0.475994 24 H 0.012817 -0.000020 -0.000014 0.000015 -0.044241 0.382136 19 20 21 22 23 24 1 C -0.154276 0.240628 -0.034804 -0.026417 -0.011971 -0.017987 2 C 0.083180 -0.120561 0.040188 0.011467 0.026994 0.012455 3 C 0.012969 0.037214 -0.009452 0.000630 -0.028835 0.009178 4 C 0.038763 -0.002127 0.007788 -0.001351 0.016910 0.000639 5 C -0.010319 0.021647 -0.004776 0.000839 -0.009901 0.000949 6 C -0.048933 0.050696 0.009202 0.000769 0.013651 -0.001565 7 C -0.026091 0.055453 -0.022893 0.008690 -0.013241 -0.000194 8 H -0.005765 -0.000721 0.000643 -0.000031 -0.000025 -0.000018 9 H 0.000269 0.000189 -0.000024 0.000000 -0.000013 0.000000 10 Br -0.000131 0.000114 -0.000043 0.000004 -0.000078 0.000006 11 H -0.000067 0.000036 -0.000002 0.000000 -0.000032 0.000001 12 H 0.001422 0.000137 -0.000015 0.000004 0.000536 -0.000016 13 C -0.023737 -0.159686 -0.018842 0.024029 -0.021584 0.012817 14 H -0.002921 0.000074 0.000002 -0.000015 -0.000021 -0.000020 15 H 0.002167 0.010019 0.000057 -0.000024 0.000075 -0.000014 16 H 0.001332 -0.003971 0.000014 0.000013 0.000065 0.000015 17 O -0.079404 0.001102 0.008608 -0.000323 -0.046503 -0.044241 18 C -0.071486 -0.092637 -0.060528 -0.021497 0.475994 0.382136 19 C 5.247983 0.245564 0.471466 0.399999 -0.064403 -0.011471 20 O 0.245564 8.215560 -0.042141 -0.064464 -0.001822 0.008117 21 H 0.471466 -0.042141 0.606106 -0.057876 -0.009237 0.005232 22 H 0.399999 -0.064464 -0.057876 0.618272 0.006847 -0.010444 23 H -0.064403 -0.001822 -0.009237 0.006847 0.603179 -0.049248 24 H -0.011471 0.008117 0.005232 -0.010444 -0.049248 0.591872 Mulliken charges: 1 1 C 0.278814 2 C 0.810179 3 C -0.319147 4 C -0.578482 5 C 0.561242 6 C -0.548035 7 C -0.318995 8 H 0.118244 9 H 0.114055 10 Br -0.056652 11 H 0.114222 12 H 0.115498 13 C -0.398997 14 H 0.137992 15 H 0.139101 16 H 0.140426 17 O -0.359987 18 C 0.008378 19 C -0.006108 20 O -0.398420 21 H 0.111326 22 H 0.110880 23 H 0.112664 24 H 0.111800 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.278814 2 C 0.810179 3 C -0.203649 4 C -0.464261 5 C 0.561242 6 C -0.433980 7 C -0.200750 10 Br -0.056652 13 C 0.018523 17 O -0.359987 18 C 0.232842 19 C 0.216099 20 O -0.398420 APT charges: 1 1 C 0.974311 2 C -0.119118 3 C -0.031871 4 C -0.139995 5 C 0.388933 6 C -0.138731 7 C -0.035535 8 H 0.061370 9 H 0.055053 10 Br -0.272755 11 H 0.055175 12 H 0.055577 13 C -0.065474 14 H -0.007703 15 H 0.012741 16 H 0.015730 17 O -0.745033 18 C 0.400686 19 C 0.432300 20 O -0.755527 21 H -0.033293 22 H -0.047773 23 H -0.044425 24 H -0.014640 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.974311 2 C -0.119118 3 C 0.023706 4 C -0.084821 5 C 0.388933 6 C -0.083679 7 C 0.025835 10 Br -0.272755 13 C -0.044706 17 O -0.745033 18 C 0.341621 19 C 0.351234 20 O -0.755527 Electronic spatial extent (au): = 4334.4544 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8040 Y= -0.4909 Z= 0.8812 Tot= 2.0669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.0886 YY= -87.1623 ZZ= -87.6141 XY= 2.6668 XZ= -4.1438 YZ= -0.6883 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1336 YY= 1.7927 ZZ= 1.3409 XY= 2.6668 XZ= -4.1438 YZ= -0.6883 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.1753 YYY= -5.4798 ZZZ= 8.7947 XYY= 32.5342 XXY= -13.6517 XXZ= 20.9423 XZZ= 19.1125 YZZ= -1.8748 YYZ= 2.4811 XYZ= 15.4304 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3890.0206 YYYY= -508.3889 ZZZZ= -488.3411 XXXY= 38.1047 XXXZ= -59.6546 YYYX= 1.1791 YYYZ= 11.4640 ZZZX= -5.2002 ZZZY= 5.4087 XXYY= -762.6400 XXZZ= -725.9889 YYZZ= -166.1519 XXYZ= -33.7863 YYXZ= 1.7425 ZZXY= -5.5472 N-N= 1.060946679488D+03 E-N=-9.530034402154D+03 KE= 3.107418285374D+03 Exact polarizability: 195.986 -1.377 124.694 2.900 7.384 114.443 Approx polarizability: 264.182 -4.664 208.773 7.224 25.998 179.277 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 --- -4.3087 -0.0098 -0.0045 0.0032 2.2478 3.9286 Low frequencies --- 19.1331 43.5138 62.1526 Diagonal vibrational polarizability: 218.6358936 12.8139144 8.5049109 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 -- 19.1047 43.5069 62.1498 Red. masses -- 2.4476 3.8146 4.3965 Frc consts -- 0.0005 0.0043 0.0100 IR Inten -- 2.7082 0.4963 0.3474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.01 -0.04 -0.00 -0.01 -0.01 -0.01 2 6 -0.02 0.02 -0.02 0.01 -0.04 0.03 0.01 0.06 -0.13 3 6 -0.02 -0.02 0.03 -0.02 -0.13 0.19 -0.00 0.04 -0.10 4 6 -0.02 -0.03 0.04 -0.02 -0.12 0.19 -0.01 0.04 -0.07 5 6 -0.02 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.05 -0.09 6 6 -0.02 0.03 -0.06 0.04 0.07 -0.14 0.02 0.10 -0.18 7 6 -0.02 0.04 -0.06 0.04 0.06 -0.12 0.02 0.10 -0.20 8 1 -0.01 0.07 -0.11 0.06 0.12 -0.24 0.03 0.12 -0.23 9 1 -0.02 0.05 -0.09 0.06 0.16 -0.27 0.03 0.12 -0.21 10 35 -0.02 -0.02 0.01 0.02 0.02 -0.02 -0.02 -0.04 0.08 11 1 -0.03 -0.05 0.08 -0.04 -0.19 0.31 -0.02 0.01 -0.02 12 1 -0.02 -0.04 0.06 -0.04 -0.21 0.31 -0.01 0.02 -0.06 13 6 -0.02 -0.01 -0.04 0.06 -0.12 -0.08 -0.17 -0.06 0.01 14 1 -0.02 -0.01 -0.04 0.06 -0.12 -0.12 -0.18 -0.11 0.11 15 1 -0.02 -0.00 -0.05 0.06 -0.12 -0.14 -0.21 -0.03 -0.06 16 1 -0.01 -0.02 -0.03 0.08 -0.19 -0.03 -0.24 -0.06 -0.02 17 8 -0.02 0.03 -0.04 -0.02 0.05 -0.06 0.07 -0.02 0.03 18 6 0.03 0.06 0.01 -0.09 0.12 -0.00 0.19 -0.03 0.05 19 6 0.29 -0.07 0.08 -0.12 0.08 0.07 -0.05 0.04 0.07 20 8 -0.03 0.03 -0.00 0.01 -0.05 0.07 0.05 -0.06 0.07 21 1 0.62 0.12 0.05 -0.22 0.05 0.16 -0.24 -0.08 0.06 22 1 0.35 -0.42 0.21 -0.14 0.16 0.01 -0.10 0.27 0.08 23 1 -0.02 0.23 0.12 -0.11 0.11 0.03 0.31 -0.09 -0.14 24 1 -0.08 -0.01 -0.10 -0.10 0.20 -0.04 0.34 0.00 0.23 4 5 6 A A A Frequencies -- 131.1486 154.1729 204.8139 Red. masses -- 4.6193 4.2508 4.2053 Frc consts -- 0.0468 0.0595 0.1039 IR Inten -- 1.3392 0.5655 1.2629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.05 0.00 0.03 -0.05 0.07 -0.04 0.06 2 6 -0.02 -0.12 -0.06 -0.01 0.11 0.04 0.02 -0.06 0.12 3 6 -0.04 -0.15 0.00 -0.02 0.08 0.10 -0.01 0.01 0.03 4 6 -0.06 -0.15 0.05 -0.02 0.03 0.17 0.00 0.10 -0.10 5 6 -0.04 -0.13 0.04 -0.04 0.03 0.16 -0.02 0.10 -0.13 6 6 -0.01 -0.14 0.02 -0.04 0.04 0.16 0.01 0.08 -0.11 7 6 -0.01 -0.13 -0.03 -0.02 0.08 0.10 0.00 -0.01 0.02 8 1 -0.00 -0.13 -0.05 -0.03 0.09 0.09 -0.02 -0.01 0.05 9 1 0.01 -0.13 0.03 -0.04 0.03 0.17 0.04 0.11 -0.14 10 35 -0.03 0.08 0.01 -0.03 -0.03 -0.06 -0.10 -0.01 0.01 11 1 -0.07 -0.16 0.08 -0.02 0.01 0.20 0.02 0.12 -0.14 12 1 -0.06 -0.16 -0.00 -0.02 0.09 0.09 -0.03 -0.01 0.04 13 6 0.05 0.08 -0.01 -0.03 -0.06 -0.10 0.34 -0.02 -0.01 14 1 0.06 0.25 0.06 -0.03 -0.18 -0.15 0.37 0.11 -0.23 15 1 0.21 0.01 -0.03 -0.13 -0.01 -0.14 0.45 -0.08 0.05 16 1 -0.08 0.03 -0.05 0.05 -0.08 -0.06 0.47 -0.09 0.08 17 8 0.13 0.03 0.00 -0.07 -0.01 -0.07 0.00 -0.02 0.01 18 6 0.27 0.02 0.01 0.23 -0.04 -0.05 0.07 -0.03 0.02 19 6 0.01 0.07 0.02 0.04 0.01 -0.04 0.01 -0.01 0.02 20 8 -0.15 0.08 -0.04 0.14 -0.05 -0.02 0.02 -0.01 0.02 21 1 -0.03 0.01 -0.10 -0.12 -0.09 -0.05 -0.03 -0.04 -0.00 22 1 -0.03 0.19 0.17 -0.00 0.21 -0.04 -0.00 0.05 0.02 23 1 0.40 -0.05 -0.20 0.41 -0.02 -0.31 0.12 -0.04 -0.06 24 1 0.43 0.03 0.20 0.40 -0.11 0.20 0.13 -0.04 0.09 7 8 9 A A A Frequencies -- 223.2475 240.7456 277.4062 Red. masses -- 1.1138 5.4786 4.9981 Frc consts -- 0.0327 0.1871 0.2266 IR Inten -- 0.2213 3.0694 0.1527 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.15 -0.02 -0.00 0.03 -0.08 -0.05 2 6 0.01 -0.01 -0.01 -0.11 -0.05 0.08 0.02 -0.09 -0.09 3 6 0.01 -0.01 -0.01 -0.07 -0.02 0.03 -0.12 -0.01 -0.04 4 6 0.00 -0.03 -0.01 -0.03 0.07 -0.06 -0.11 0.16 0.10 5 6 -0.01 -0.03 -0.01 0.04 0.10 -0.07 0.00 0.20 0.16 6 6 -0.01 -0.03 -0.01 -0.00 0.10 -0.03 0.14 0.14 0.12 7 6 -0.00 -0.01 -0.01 -0.03 0.01 0.05 0.15 -0.03 -0.03 8 1 -0.01 -0.01 -0.01 0.01 -0.03 0.06 0.28 -0.10 -0.08 9 1 -0.01 -0.03 -0.01 -0.01 0.11 -0.07 0.28 0.19 0.19 10 35 -0.01 0.01 0.00 0.13 -0.03 0.02 -0.02 -0.05 -0.04 11 1 0.01 -0.03 -0.01 -0.08 0.12 -0.08 -0.25 0.23 0.13 12 1 0.01 -0.01 -0.01 -0.06 -0.03 0.06 -0.26 -0.08 -0.09 13 6 0.00 0.03 0.02 0.03 -0.01 -0.05 -0.01 -0.00 0.01 14 1 -0.01 -0.42 -0.29 0.04 -0.17 -0.34 -0.01 -0.14 -0.04 15 1 -0.46 0.19 0.35 -0.15 0.05 0.13 -0.15 0.04 0.17 16 1 0.46 0.38 0.05 0.34 0.11 0.03 0.11 0.16 -0.02 17 8 0.01 0.01 -0.01 -0.21 -0.01 -0.05 0.23 -0.02 0.03 18 6 0.00 0.02 0.00 0.11 -0.03 0.01 -0.03 0.02 0.01 19 6 0.01 0.01 0.01 -0.05 -0.02 0.04 -0.03 0.00 0.02 20 8 0.03 -0.01 0.01 -0.27 0.04 -0.03 -0.15 0.02 -0.02 21 1 -0.01 0.01 0.03 0.01 -0.02 -0.08 0.04 0.03 -0.01 22 1 0.00 0.02 -0.00 -0.06 -0.02 0.21 -0.02 -0.07 0.08 23 1 -0.00 0.03 0.01 0.31 0.03 -0.27 -0.14 -0.07 0.16 24 1 -0.00 0.03 -0.01 0.29 -0.10 0.25 -0.10 0.13 -0.13 10 11 12 A A A Frequencies -- 326.7388 355.3704 420.2283 Red. masses -- 3.0575 4.1866 2.9665 Frc consts -- 0.1923 0.3115 0.3087 IR Inten -- 3.2493 0.8684 0.5709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.04 -0.05 -0.01 0.02 -0.00 -0.00 -0.00 2 6 -0.01 -0.06 -0.03 -0.03 0.09 -0.13 -0.02 0.00 -0.00 3 6 -0.05 -0.04 -0.04 -0.01 0.12 -0.19 -0.05 -0.11 0.18 4 6 -0.05 0.01 0.01 -0.04 -0.04 0.05 -0.00 0.10 -0.18 5 6 -0.00 0.04 0.02 -0.05 -0.14 0.22 -0.02 0.00 -0.01 6 6 0.04 0.02 0.00 -0.06 -0.03 0.05 -0.05 -0.10 0.17 7 6 0.03 -0.05 -0.01 -0.03 0.12 -0.18 -0.00 0.11 -0.18 8 1 0.08 -0.09 -0.00 -0.02 0.19 -0.30 0.02 0.22 -0.37 9 1 0.08 0.05 0.01 -0.07 -0.03 0.03 -0.08 -0.24 0.39 10 35 0.01 -0.01 -0.00 0.03 0.01 -0.01 0.01 -0.00 0.00 11 1 -0.10 0.04 0.03 -0.04 -0.03 0.04 0.02 0.23 -0.38 12 1 -0.10 -0.05 -0.06 0.01 0.20 -0.31 -0.08 -0.24 0.39 13 6 0.01 0.20 0.13 0.19 0.02 -0.03 0.01 0.01 -0.00 14 1 0.02 0.48 0.30 0.22 0.20 -0.28 0.01 0.03 -0.00 15 1 0.24 0.08 0.36 0.34 -0.06 0.05 0.03 -0.00 0.01 16 1 -0.19 0.37 -0.04 0.34 -0.04 0.07 -0.00 0.01 -0.01 17 8 -0.13 -0.01 -0.13 -0.05 -0.05 0.05 0.02 0.00 -0.00 18 6 0.01 0.08 -0.02 -0.03 -0.06 0.07 0.00 0.00 -0.00 19 6 0.01 0.01 0.08 -0.04 -0.05 0.07 0.00 0.00 0.00 20 8 0.11 -0.13 0.04 -0.04 -0.03 0.07 0.02 -0.02 0.00 21 1 -0.05 0.01 0.18 -0.03 -0.05 0.06 -0.01 -0.00 0.02 22 1 0.00 0.07 0.05 -0.03 -0.05 0.07 -0.00 0.02 -0.01 23 1 0.07 0.18 -0.08 -0.03 -0.04 0.06 -0.00 -0.00 0.01 24 1 0.05 0.08 0.03 -0.03 -0.05 0.07 -0.00 0.01 -0.01 13 14 15 A A A Frequencies -- 424.1210 483.7425 514.6059 Red. masses -- 6.6979 4.7378 3.2138 Frc consts -- 0.7098 0.6532 0.5014 IR Inten -- 20.9978 3.7075 9.5030 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.02 0.01 -0.14 -0.11 0.07 -0.06 0.04 2 6 -0.15 -0.00 -0.04 0.00 0.15 0.04 -0.02 -0.11 0.21 3 6 -0.24 -0.01 0.00 0.07 0.13 0.10 -0.03 0.05 -0.01 4 6 -0.25 -0.01 0.02 0.08 -0.02 0.02 -0.03 0.05 -0.07 5 6 -0.16 0.08 -0.11 -0.00 -0.03 -0.09 -0.08 -0.12 0.19 6 6 -0.21 0.04 -0.05 -0.10 -0.00 -0.01 -0.05 0.04 -0.08 7 6 -0.23 -0.08 0.08 -0.09 0.13 0.10 -0.05 0.02 -0.03 8 1 -0.26 -0.14 0.22 -0.21 0.16 0.20 -0.05 0.19 -0.27 9 1 -0.23 0.02 -0.05 -0.22 -0.08 -0.00 -0.02 0.21 -0.38 10 35 0.10 -0.01 0.01 0.00 0.01 0.01 0.02 0.00 -0.00 11 1 -0.31 -0.05 0.14 0.18 -0.13 0.07 0.03 0.22 -0.37 12 1 -0.30 -0.07 0.03 0.17 0.15 0.19 -0.01 0.20 -0.27 13 6 0.06 0.02 -0.06 0.01 0.05 0.01 -0.02 -0.08 0.12 14 1 0.07 0.06 -0.16 0.02 0.20 0.09 -0.03 -0.18 0.31 15 1 0.09 0.01 -0.08 0.11 -0.02 0.29 -0.11 -0.04 0.11 16 1 0.12 -0.04 -0.00 -0.06 0.28 -0.13 -0.13 -0.02 0.04 17 8 0.20 0.03 0.09 0.21 -0.09 -0.12 0.05 0.04 -0.05 18 6 0.00 -0.00 0.01 0.02 0.03 -0.06 0.03 0.06 -0.07 19 6 0.05 0.03 -0.04 -0.06 -0.07 0.08 0.02 0.03 -0.06 20 8 0.21 -0.04 0.01 -0.17 -0.16 -0.03 -0.00 -0.00 -0.06 21 1 -0.04 -0.01 0.02 -0.00 -0.02 0.12 0.03 0.04 -0.03 22 1 0.05 0.09 -0.15 -0.06 -0.11 0.19 0.02 0.02 -0.04 23 1 -0.12 -0.07 0.17 -0.07 -0.03 0.05 0.03 0.04 -0.07 24 1 -0.10 0.02 -0.13 -0.01 0.23 -0.17 0.04 0.06 -0.06 16 17 18 A A A Frequencies -- 604.1595 644.1982 699.3843 Red. masses -- 3.4499 7.0683 4.9274 Frc consts -- 0.7419 1.7282 1.4200 IR Inten -- 13.3908 0.7043 2.6480 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.09 -0.00 -0.02 -0.02 -0.14 0.03 0.06 2 6 0.06 0.06 -0.10 0.00 0.11 0.06 -0.16 0.00 0.01 3 6 -0.02 0.07 -0.05 -0.28 0.21 0.09 0.00 -0.10 -0.09 4 6 -0.05 -0.01 0.08 -0.28 -0.17 -0.14 0.00 -0.13 -0.06 5 6 -0.05 0.07 -0.12 0.00 -0.12 -0.07 0.18 0.00 -0.01 6 6 -0.05 -0.06 0.05 0.28 -0.20 -0.09 0.03 0.10 0.08 7 6 -0.02 0.01 -0.08 0.28 0.18 0.14 0.03 0.13 0.06 8 1 -0.09 -0.06 0.09 0.17 0.24 0.16 0.19 0.04 0.02 9 1 -0.05 -0.22 0.34 0.16 -0.26 -0.14 -0.12 0.01 0.07 10 35 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.00 -0.00 11 1 -0.05 -0.20 0.35 -0.16 -0.24 -0.16 -0.15 -0.08 0.02 12 1 -0.09 -0.06 0.10 -0.16 0.26 0.13 0.16 -0.04 -0.03 13 6 0.07 -0.18 0.25 0.00 -0.00 -0.00 0.01 -0.05 0.09 14 1 0.06 -0.27 0.38 0.00 0.00 -0.00 0.03 0.12 -0.12 15 1 0.01 -0.15 0.22 0.00 -0.00 0.00 0.15 -0.12 0.18 16 1 0.01 -0.17 0.22 -0.00 0.00 -0.01 0.14 -0.09 0.17 17 8 -0.06 0.03 -0.06 -0.01 -0.01 0.02 0.09 0.25 0.08 18 6 0.01 0.06 -0.06 0.00 0.00 0.03 -0.00 0.03 -0.18 19 6 0.01 0.03 -0.06 0.01 0.03 -0.00 -0.03 -0.11 -0.08 20 8 -0.05 0.06 -0.04 0.01 0.03 -0.01 0.02 -0.13 0.02 21 1 0.06 0.06 -0.06 -0.01 0.01 -0.03 0.14 0.05 0.13 22 1 0.02 -0.02 -0.04 0.01 0.06 -0.01 0.02 -0.36 -0.08 23 1 0.07 0.07 -0.14 -0.01 0.01 0.06 0.12 -0.14 -0.41 24 1 0.07 0.02 0.02 -0.02 -0.02 0.01 0.17 -0.03 0.06 19 20 21 A A A Frequencies -- 708.2997 743.9450 779.1544 Red. masses -- 3.6394 3.5207 7.2589 Frc consts -- 1.0758 1.1480 2.5964 IR Inten -- 3.9360 3.1992 5.6234 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.04 0.01 0.01 -0.00 0.15 0.03 0.01 2 6 0.10 0.00 -0.01 -0.02 -0.15 0.25 -0.11 -0.00 0.01 3 6 -0.02 0.07 0.06 0.01 0.08 -0.10 -0.04 -0.15 -0.09 4 6 -0.03 0.08 0.02 -0.02 -0.06 0.14 -0.07 -0.18 -0.10 5 6 -0.12 -0.01 0.01 0.01 0.12 -0.19 0.18 0.00 -0.00 6 6 0.02 -0.08 -0.07 -0.01 -0.09 0.12 -0.06 0.17 0.11 7 6 0.01 -0.09 -0.03 0.02 0.05 -0.12 -0.03 0.15 0.09 8 1 -0.09 -0.05 0.00 0.05 0.27 -0.48 0.12 0.13 -0.03 9 1 0.12 -0.02 -0.05 -0.00 -0.12 0.18 -0.27 0.11 -0.02 10 35 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 11 1 0.07 0.05 -0.02 -0.00 -0.10 0.18 -0.29 -0.03 -0.10 12 1 -0.13 0.01 0.04 0.05 0.30 -0.47 0.10 -0.05 -0.14 13 6 -0.01 0.06 -0.05 -0.02 0.06 -0.08 0.04 -0.00 0.01 14 1 -0.02 -0.01 0.05 -0.03 0.01 -0.01 0.01 -0.22 0.31 15 1 -0.08 0.09 -0.10 -0.09 0.09 -0.12 -0.13 0.08 -0.07 16 1 -0.06 0.08 -0.08 -0.09 0.08 -0.12 -0.12 0.04 -0.08 17 8 0.03 0.09 -0.05 0.01 0.01 0.01 0.03 -0.23 -0.22 18 6 -0.04 -0.07 -0.17 0.00 -0.01 0.01 -0.00 -0.09 -0.06 19 6 -0.10 -0.18 0.03 -0.01 -0.01 0.01 -0.02 -0.01 0.05 20 8 -0.02 0.05 0.20 0.01 -0.02 0.00 0.03 0.28 0.24 21 1 0.15 -0.01 0.14 -0.01 -0.02 0.02 -0.01 -0.06 -0.10 22 1 -0.03 -0.51 -0.05 -0.01 -0.00 0.01 -0.01 -0.01 -0.07 23 1 0.13 -0.24 -0.49 -0.01 -0.02 0.02 -0.03 -0.06 -0.01 24 1 0.23 0.04 0.11 -0.00 -0.00 0.00 0.01 0.18 -0.15 22 23 24 A A A Frequencies -- 847.2274 849.0001 869.2851 Red. masses -- 1.3100 1.4806 1.5112 Frc consts -- 0.5540 0.6288 0.6728 IR Inten -- 8.8579 30.9809 3.3431 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.00 0.04 0.01 0.02 -0.05 0.02 0.01 2 6 -0.01 -0.03 0.04 -0.01 -0.05 0.08 -0.01 -0.01 0.02 3 6 0.01 0.04 -0.08 -0.00 0.01 -0.03 0.00 0.01 -0.00 4 6 0.01 0.05 -0.09 -0.01 0.00 -0.03 0.01 0.02 0.01 5 6 0.00 -0.02 0.03 0.00 -0.04 0.06 -0.01 -0.00 0.01 6 6 -0.01 -0.01 0.04 0.01 0.07 -0.09 0.02 -0.01 -0.02 7 6 -0.01 -0.01 0.02 0.01 0.05 -0.07 0.01 -0.01 -0.01 8 1 0.03 0.12 -0.20 -0.07 -0.27 0.49 -0.00 -0.03 0.03 9 1 0.01 0.13 -0.22 -0.10 -0.36 0.63 0.03 -0.05 0.06 10 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.08 -0.37 0.60 -0.05 -0.10 0.15 0.02 -0.02 0.05 12 1 -0.07 -0.31 0.49 -0.01 -0.07 0.10 -0.00 -0.00 0.03 13 6 0.00 0.01 -0.02 0.01 0.04 -0.04 -0.01 -0.02 0.02 14 1 -0.00 -0.01 0.04 -0.01 -0.07 0.07 -0.00 0.09 -0.05 15 1 -0.03 0.02 -0.00 -0.08 0.08 -0.12 0.06 -0.06 0.11 16 1 -0.04 0.05 -0.07 -0.06 0.02 -0.06 0.04 0.02 0.02 17 8 -0.00 0.01 0.01 0.00 -0.00 0.00 0.01 0.07 -0.04 18 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.07 -0.06 -0.06 19 6 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.06 -0.06 -0.02 20 8 0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.03 0.01 0.08 21 1 0.00 0.00 -0.00 0.00 0.00 0.02 -0.32 -0.34 -0.18 22 1 0.00 -0.00 -0.01 -0.00 -0.02 0.02 -0.06 0.43 0.10 23 1 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.13 0.23 0.29 24 1 0.00 -0.01 0.02 0.01 0.02 0.02 -0.27 -0.23 -0.42 25 26 27 A A A Frequencies -- 877.5884 897.6036 953.1888 Red. masses -- 2.2711 2.6181 2.7355 Frc consts -- 1.0306 1.2428 1.4643 IR Inten -- 38.6464 30.0992 21.8616 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.19 0.12 0.19 -0.01 -0.04 0.04 0.02 -0.01 2 6 0.01 0.02 -0.01 0.05 0.03 -0.06 0.01 0.00 -0.00 3 6 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 -0.00 0.01 -0.00 4 6 -0.03 -0.01 -0.02 -0.04 -0.06 -0.02 -0.01 -0.01 -0.00 5 6 0.01 0.01 -0.00 0.04 0.00 -0.01 0.01 0.00 -0.00 6 6 0.01 -0.01 0.02 -0.05 0.05 0.05 -0.01 0.01 0.01 7 6 0.00 -0.02 0.01 -0.02 0.02 0.03 -0.00 -0.00 -0.01 8 1 0.01 0.03 -0.07 -0.02 0.05 -0.01 -0.01 -0.01 0.02 9 1 0.04 0.08 -0.13 -0.09 0.12 -0.14 -0.01 0.03 -0.03 10 35 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.06 -0.02 0.03 -0.08 0.08 -0.18 -0.01 0.01 -0.03 12 1 -0.01 -0.03 0.02 -0.02 -0.01 -0.05 -0.00 -0.01 0.02 13 6 0.01 0.09 0.07 0.09 0.01 -0.07 0.02 0.02 0.00 14 1 0.00 -0.23 -0.08 0.03 -0.27 0.48 0.01 -0.09 0.06 15 1 -0.14 0.22 -0.53 -0.22 0.14 -0.08 -0.05 0.06 -0.10 16 1 0.09 -0.41 0.35 -0.27 0.23 -0.32 -0.03 -0.03 0.01 17 8 0.02 -0.06 -0.06 -0.07 0.15 0.06 -0.02 -0.03 0.07 18 6 0.03 0.03 -0.01 -0.00 -0.04 0.07 -0.03 -0.13 -0.22 19 6 -0.02 -0.06 0.04 -0.01 -0.09 0.05 0.07 0.24 0.09 20 8 -0.04 -0.11 -0.08 -0.05 -0.06 -0.06 -0.05 -0.07 0.02 21 1 -0.08 -0.09 0.07 -0.16 -0.21 -0.02 0.09 0.37 0.41 22 1 -0.06 0.05 0.19 -0.05 0.10 0.08 0.07 0.19 0.28 23 1 -0.03 0.14 0.11 -0.02 0.08 0.11 -0.07 -0.20 -0.17 24 1 -0.03 0.19 -0.15 -0.08 -0.21 0.04 -0.12 -0.50 -0.20 28 29 30 A A A Frequencies -- 979.3143 990.1331 1029.9159 Red. masses -- 1.3660 1.3601 4.8014 Frc consts -- 0.7719 0.7856 3.0007 IR Inten -- 0.5029 0.0226 71.5275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.02 -0.01 0.03 2 6 -0.01 -0.02 0.04 -0.00 -0.00 0.00 0.05 -0.00 0.00 3 6 0.01 0.05 -0.08 -0.01 -0.05 0.07 -0.09 0.26 0.15 4 6 -0.01 -0.04 0.07 0.01 0.04 -0.06 -0.04 -0.15 -0.10 5 6 0.00 0.01 -0.02 -0.00 0.00 0.00 0.23 -0.02 0.02 6 6 -0.01 -0.04 0.06 -0.01 -0.04 0.07 -0.03 0.16 0.09 7 6 0.01 0.05 -0.07 0.01 0.05 -0.09 -0.10 -0.25 -0.16 8 1 -0.07 -0.24 0.43 -0.08 -0.28 0.50 0.11 -0.38 -0.21 9 1 0.04 0.20 -0.35 0.05 0.24 -0.39 0.17 0.25 0.16 10 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 11 1 0.05 0.25 -0.41 -0.05 -0.20 0.35 0.17 -0.26 -0.14 12 1 -0.08 -0.30 0.47 0.07 0.26 -0.42 0.12 0.37 0.22 13 6 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 14 1 -0.01 0.01 -0.02 -0.00 0.01 0.00 -0.01 0.08 -0.09 15 1 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.03 -0.01 -0.00 16 1 -0.01 0.01 -0.01 -0.00 0.01 -0.01 0.03 0.02 -0.00 17 8 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.03 0.02 18 6 0.00 0.01 -0.00 0.00 0.00 0.00 0.02 0.05 0.00 19 6 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.02 0.01 -0.09 20 8 0.00 0.00 0.01 -0.00 0.00 0.00 -0.03 -0.03 0.06 21 1 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.02 0.02 -0.07 22 1 0.00 -0.00 -0.02 0.00 -0.00 -0.01 0.01 -0.01 -0.04 23 1 0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.04 0.02 24 1 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 0.04 -0.01 31 32 33 A A A Frequencies -- 1046.1186 1054.7175 1082.5372 Red. masses -- 6.5233 6.8986 3.2830 Frc consts -- 4.2061 4.5215 2.2668 IR Inten -- 59.0707 79.4351 14.0979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.11 0.07 -0.13 0.04 -0.02 0.00 -0.01 2 6 -0.02 -0.02 0.03 0.06 0.01 -0.03 -0.09 0.01 -0.01 3 6 -0.02 0.06 0.02 0.02 -0.06 -0.02 -0.09 0.04 0.01 4 6 0.01 -0.03 -0.01 -0.02 0.00 -0.00 0.06 0.15 0.10 5 6 0.05 -0.00 0.01 -0.05 0.00 -0.01 0.32 -0.02 0.03 6 6 0.00 0.02 0.02 -0.03 0.01 -0.00 0.06 -0.16 -0.09 7 6 -0.02 -0.06 -0.06 0.03 0.05 0.05 -0.10 -0.03 -0.02 8 1 0.01 -0.14 0.03 -0.02 0.13 -0.03 -0.36 0.12 0.00 9 1 0.09 0.06 0.03 -0.10 -0.03 -0.01 -0.26 -0.32 -0.22 10 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 11 1 0.07 -0.05 -0.04 -0.08 0.03 0.01 -0.26 0.35 0.18 12 1 0.03 0.06 0.11 -0.02 -0.04 -0.12 -0.34 -0.05 -0.10 13 6 -0.04 -0.04 0.06 0.00 0.06 -0.08 0.05 0.00 -0.00 14 1 -0.01 0.04 -0.15 -0.01 -0.01 -0.06 0.03 -0.14 0.19 15 1 0.12 -0.11 0.07 -0.07 0.10 -0.18 -0.09 0.06 -0.04 16 1 0.11 -0.15 0.18 -0.08 0.07 -0.13 -0.09 0.02 -0.07 17 8 0.00 0.01 0.07 -0.10 -0.20 0.31 0.00 -0.02 0.02 18 6 -0.01 0.00 -0.17 0.11 0.39 -0.28 0.01 0.02 -0.01 19 6 -0.08 -0.19 0.44 0.02 -0.12 -0.11 -0.00 -0.01 -0.01 20 8 0.14 0.23 -0.26 -0.04 0.01 0.08 0.01 0.00 0.01 21 1 -0.28 -0.31 0.35 -0.18 -0.20 0.02 0.00 -0.00 -0.01 22 1 -0.10 0.16 0.04 -0.04 0.12 -0.17 -0.00 -0.01 -0.02 23 1 -0.04 0.06 -0.12 0.01 0.39 -0.08 -0.01 0.00 0.01 24 1 0.00 -0.01 -0.15 -0.00 0.13 -0.31 -0.00 0.04 -0.03 34 35 36 A A A Frequencies -- 1102.6984 1117.8386 1142.1188 Red. masses -- 1.9738 1.6037 1.6124 Frc consts -- 1.4141 1.1807 1.2392 IR Inten -- 43.0255 20.4327 5.9255 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 0.03 0.00 0.11 0.05 0.01 0.13 0.05 2 6 0.19 -0.02 0.03 -0.00 0.05 0.03 0.01 -0.01 0.00 3 6 -0.00 -0.03 -0.02 0.06 -0.03 -0.02 -0.06 0.01 -0.00 4 6 -0.06 -0.01 -0.02 -0.07 -0.02 -0.02 0.05 0.01 0.01 5 6 0.08 -0.00 0.01 -0.00 0.04 0.02 0.00 -0.02 -0.01 6 6 -0.05 0.02 0.00 0.07 -0.03 -0.01 -0.05 0.02 0.00 7 6 -0.01 0.03 0.01 -0.06 -0.03 -0.02 0.06 0.00 0.01 8 1 -0.28 0.19 0.07 -0.35 0.14 0.02 0.33 -0.15 -0.03 9 1 -0.24 -0.06 -0.06 0.40 0.10 0.11 -0.31 -0.09 -0.09 10 35 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.27 0.10 0.04 -0.37 0.14 0.04 0.27 -0.12 -0.03 12 1 -0.25 -0.14 -0.12 0.36 0.08 0.12 -0.34 -0.11 -0.12 13 6 -0.13 -0.00 0.00 0.00 -0.08 -0.05 -0.01 -0.08 -0.04 14 1 -0.07 0.36 -0.48 0.01 0.14 0.12 0.00 0.16 0.10 15 1 0.23 -0.16 0.09 0.04 -0.13 0.31 0.05 -0.14 0.32 16 1 0.23 -0.01 0.15 -0.03 0.24 -0.21 -0.00 0.23 -0.19 17 8 -0.01 0.02 -0.02 -0.01 -0.03 0.01 -0.02 -0.03 0.02 18 6 -0.02 -0.01 0.02 0.03 0.00 -0.01 0.07 -0.01 -0.02 19 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 20 8 -0.02 -0.01 -0.02 0.00 -0.01 -0.03 0.02 -0.01 -0.03 21 1 -0.03 -0.02 0.04 0.04 0.06 0.07 0.11 0.12 0.04 22 1 0.00 0.04 0.01 -0.02 -0.05 0.10 -0.05 -0.16 0.20 23 1 0.02 0.01 -0.04 -0.03 -0.01 0.08 -0.07 -0.02 0.19 24 1 0.01 -0.08 0.08 -0.00 0.15 -0.10 -0.04 0.20 -0.23 37 38 39 A A A Frequencies -- 1162.8658 1201.5826 1212.5838 Red. masses -- 1.8108 1.1434 4.1667 Frc consts -- 1.4427 0.9726 3.6096 IR Inten -- 9.0822 6.3697 157.5043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.07 0.10 0.02 -0.01 0.00 -0.11 -0.23 0.40 2 6 -0.03 0.01 -0.01 -0.01 0.00 -0.00 0.04 0.04 -0.06 3 6 -0.02 0.00 0.00 0.05 0.02 0.02 -0.00 -0.01 0.01 4 6 0.02 0.01 0.01 -0.04 0.03 0.01 -0.01 -0.01 -0.00 5 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 6 6 -0.00 -0.01 -0.00 -0.04 -0.02 -0.02 -0.01 0.00 0.00 7 6 0.02 -0.01 0.00 0.04 -0.02 -0.01 -0.00 -0.01 0.01 8 1 0.14 -0.07 -0.03 0.43 -0.25 -0.08 -0.02 0.05 -0.06 9 1 -0.06 -0.03 -0.03 -0.41 -0.18 -0.16 -0.02 0.00 -0.01 10 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.09 -0.03 -0.01 -0.42 0.24 0.09 -0.02 0.01 -0.00 12 1 -0.06 -0.01 -0.03 0.44 0.18 0.18 -0.02 0.02 -0.06 13 6 0.00 -0.04 -0.05 -0.01 0.00 -0.00 0.02 0.05 -0.12 14 1 0.00 0.10 0.09 -0.01 0.02 -0.04 -0.00 0.10 -0.05 15 1 -0.01 -0.05 0.16 0.02 -0.01 0.00 -0.21 0.16 -0.14 16 1 -0.03 0.16 -0.15 0.02 -0.00 0.02 -0.21 0.19 -0.28 17 8 0.05 -0.04 -0.01 -0.00 0.00 -0.00 0.05 0.03 -0.08 18 6 -0.14 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.03 -0.02 19 6 0.15 -0.03 0.01 -0.00 -0.00 0.00 -0.07 0.03 0.03 20 8 -0.04 -0.01 -0.03 -0.00 0.00 -0.00 0.06 0.05 -0.08 21 1 -0.32 -0.23 0.25 0.01 0.00 -0.01 0.18 0.13 -0.16 22 1 0.07 0.44 -0.19 -0.00 -0.01 0.02 -0.06 -0.08 0.29 23 1 0.12 0.05 -0.38 -0.00 -0.00 0.01 0.10 0.34 -0.08 24 1 0.17 0.09 0.37 -0.00 -0.01 -0.00 -0.11 -0.35 -0.07 40 41 42 A A A Frequencies -- 1231.3384 1249.8623 1258.2418 Red. masses -- 1.1998 2.2803 1.4984 Frc consts -- 1.0718 2.0988 1.3976 IR Inten -- 6.4458 57.6135 26.1937 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 0.23 0.01 0.02 0.10 -0.08 0.07 2 6 -0.03 0.00 -0.01 -0.19 0.01 -0.02 -0.08 0.01 -0.02 3 6 -0.00 -0.00 0.00 -0.04 -0.01 -0.01 -0.01 -0.00 0.00 4 6 0.01 0.00 0.00 0.05 0.03 0.03 0.02 0.02 0.01 5 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.01 -0.00 -0.00 0.06 -0.04 -0.01 0.02 -0.01 -0.00 7 6 -0.01 0.00 0.00 -0.04 0.02 0.00 -0.02 0.01 0.01 8 1 0.02 -0.01 -0.01 0.12 -0.08 -0.03 0.04 -0.02 -0.02 9 1 0.03 0.00 0.00 0.22 0.03 0.04 0.10 0.02 0.02 10 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 0.03 -0.01 -0.00 0.23 -0.06 -0.01 0.09 -0.02 -0.00 12 1 0.02 0.01 0.00 0.11 0.06 0.06 0.06 0.04 0.01 13 6 -0.01 0.01 -0.01 -0.08 -0.01 -0.01 -0.04 0.02 -0.01 14 1 -0.01 0.03 -0.06 -0.05 0.18 -0.20 -0.02 0.08 -0.17 15 1 0.00 0.01 -0.04 0.19 -0.12 0.03 0.05 -0.00 -0.09 16 1 0.00 0.01 -0.00 0.20 0.05 0.08 0.05 0.04 0.01 17 8 -0.02 0.02 -0.02 0.01 -0.02 -0.01 -0.05 0.04 0.01 18 6 0.08 -0.02 0.03 -0.01 0.03 0.02 0.00 -0.03 -0.03 19 6 0.00 -0.01 -0.02 -0.06 -0.01 -0.02 0.05 0.02 0.02 20 8 -0.03 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 21 1 -0.14 0.12 0.68 0.06 0.06 -0.02 0.02 -0.08 -0.24 22 1 0.08 -0.10 -0.60 -0.05 -0.13 0.16 0.01 0.16 0.17 23 1 -0.06 -0.12 0.21 0.11 0.41 -0.07 -0.15 -0.55 0.07 24 1 -0.06 -0.00 -0.17 -0.09 -0.54 0.14 0.13 0.63 -0.14 43 44 45 A A A Frequencies -- 1308.2605 1328.9848 1375.2533 Red. masses -- 9.3899 1.2895 1.2922 Frc consts -- 9.4690 1.3418 1.4399 IR Inten -- 0.0653 0.0554 0.2587 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 0.00 -0.01 -0.01 0.02 -0.01 -0.01 2 6 -0.01 0.35 0.21 0.00 0.10 0.06 -0.01 0.00 0.00 3 6 -0.24 -0.15 -0.12 0.02 0.00 0.01 -0.01 0.00 -0.00 4 6 0.23 -0.19 -0.08 0.04 -0.02 -0.01 0.01 -0.00 -0.00 5 6 0.01 0.40 0.24 -0.00 -0.07 -0.04 0.00 0.00 0.00 6 6 -0.22 -0.17 -0.13 -0.04 -0.01 -0.01 -0.01 -0.00 -0.00 7 6 0.23 -0.18 -0.08 -0.02 0.01 0.00 0.00 0.00 0.00 8 1 -0.20 0.06 -0.00 0.41 -0.24 -0.08 0.00 0.00 0.00 9 1 -0.03 -0.09 -0.06 0.44 0.20 0.17 0.03 0.01 0.01 10 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.05 -0.10 -0.05 -0.42 0.24 0.10 -0.02 0.01 0.01 12 1 0.24 0.04 0.07 -0.41 -0.17 -0.17 0.01 0.01 0.01 13 6 -0.00 0.03 0.02 0.00 0.00 0.00 -0.00 -0.00 0.01 14 1 -0.00 -0.07 -0.07 0.00 -0.01 -0.01 0.00 0.02 -0.05 15 1 0.05 0.01 -0.07 0.00 0.01 -0.01 0.00 0.00 -0.06 16 1 -0.04 -0.04 0.02 -0.00 -0.01 0.00 -0.00 0.04 -0.01 17 8 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.04 18 6 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 -0.12 -0.03 19 6 0.01 0.01 0.02 0.00 0.00 0.00 -0.01 0.06 0.04 20 8 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.02 -0.02 0.00 21 1 0.01 -0.04 -0.14 -0.00 -0.01 -0.02 0.04 0.01 -0.20 22 1 0.02 -0.02 -0.12 0.00 -0.00 -0.02 0.06 -0.10 -0.39 23 1 -0.03 -0.17 0.01 -0.00 -0.03 0.00 0.13 0.72 -0.03 24 1 -0.03 -0.11 0.01 -0.01 -0.03 0.01 0.12 0.45 -0.09 46 47 48 A A A Frequencies -- 1378.4507 1409.3395 1422.1353 Red. masses -- 1.3448 1.2916 2.7088 Frc consts -- 1.5056 1.5115 3.2278 IR Inten -- 1.1164 16.9590 13.7165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.01 -0.02 0.03 0.00 0.04 0.02 2 6 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.13 -0.08 3 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.16 0.04 0.00 4 6 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.16 0.02 0.03 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.07 6 6 -0.02 -0.00 -0.01 -0.01 0.00 0.00 -0.16 0.04 0.01 7 6 0.01 0.00 0.00 0.01 -0.00 0.00 0.17 0.02 0.03 8 1 -0.03 0.02 0.01 -0.01 0.02 -0.00 -0.31 0.31 0.13 9 1 0.05 0.03 0.02 0.01 0.01 0.01 0.31 0.26 0.19 10 35 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 0.03 0.01 -0.01 0.01 0.00 -0.31 0.30 0.14 12 1 0.02 0.02 0.01 -0.00 0.01 -0.01 0.31 0.25 0.20 13 6 -0.00 0.02 0.01 -0.04 0.09 -0.12 0.00 -0.02 -0.00 14 1 -0.00 -0.08 -0.02 -0.09 -0.29 0.44 0.01 0.06 0.01 15 1 0.04 -0.00 -0.01 0.23 -0.11 0.52 -0.04 0.00 -0.01 16 1 -0.02 -0.05 0.03 0.24 -0.46 0.28 0.01 0.04 -0.02 17 8 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.02 -0.06 0.02 0.00 -0.01 -0.01 0.00 0.02 0.00 19 6 -0.00 -0.05 -0.12 0.00 0.01 0.01 0.00 0.00 0.02 20 8 0.02 0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.02 0.17 0.57 0.00 -0.01 -0.05 -0.01 -0.03 -0.06 22 1 -0.10 0.17 0.60 0.01 -0.01 -0.05 0.01 -0.03 -0.05 23 1 0.04 0.29 0.02 0.00 0.03 -0.00 -0.01 -0.09 -0.01 24 1 0.10 0.30 0.03 0.01 0.04 -0.02 -0.03 -0.06 -0.01 49 50 51 A A A Frequencies -- 1483.2847 1484.5270 1516.9220 Red. masses -- 1.0566 1.0492 1.0936 Frc consts -- 1.3697 1.3624 1.4826 IR Inten -- 0.2676 6.2198 3.1609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 3 6 0.01 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 4 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 5 6 -0.01 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 6 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 7 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 -0.04 0.02 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.00 9 1 -0.04 -0.01 -0.01 0.00 -0.00 -0.00 0.02 0.01 0.01 10 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.04 0.02 0.00 -0.00 -0.00 -0.00 0.03 -0.01 -0.00 12 1 -0.04 -0.01 -0.02 -0.00 -0.01 0.00 0.03 0.01 0.01 13 6 -0.05 -0.00 0.01 -0.00 -0.04 -0.03 -0.00 0.00 -0.00 14 1 -0.07 -0.23 0.34 0.01 0.58 0.40 -0.00 -0.03 0.01 15 1 0.42 -0.15 -0.45 -0.45 0.18 -0.14 0.03 -0.01 -0.01 16 1 0.44 0.46 -0.02 0.44 -0.09 0.20 0.00 0.03 -0.01 17 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.08 19 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.03 0.01 20 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 21 1 0.00 0.00 0.01 0.02 0.02 0.02 0.26 0.14 -0.04 22 1 -0.00 0.01 0.00 -0.01 0.02 0.02 -0.06 0.26 -0.12 23 1 0.01 -0.02 -0.02 -0.01 0.01 0.02 -0.36 0.08 0.53 24 1 -0.02 0.00 -0.02 0.02 0.02 0.01 0.39 -0.10 0.48 52 53 54 A A A Frequencies -- 1519.6036 1532.6072 1606.9385 Red. masses -- 2.1876 1.0944 6.8824 Frc consts -- 2.9763 1.5145 10.4710 IR Inten -- 42.2776 0.9775 0.9543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.01 0.01 -0.01 0.00 -0.04 -0.02 2 6 0.12 -0.01 0.01 0.00 -0.00 0.00 0.01 0.32 0.19 3 6 -0.05 -0.08 -0.05 -0.00 -0.00 -0.00 -0.12 -0.19 -0.13 4 6 -0.12 0.10 0.05 -0.01 0.00 0.00 -0.09 0.20 0.11 5 6 0.13 -0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.31 -0.19 6 6 -0.12 -0.08 -0.07 -0.01 -0.00 -0.00 0.12 0.20 0.13 7 6 -0.05 0.08 0.04 0.00 0.00 0.00 0.11 -0.20 -0.11 8 1 0.38 -0.15 -0.04 0.01 -0.01 0.00 -0.34 0.04 -0.03 9 1 0.45 0.15 0.15 0.01 0.01 0.01 -0.34 0.02 -0.03 10 35 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.45 -0.21 -0.07 0.02 -0.01 -0.00 0.31 -0.01 0.03 12 1 0.40 0.10 0.12 0.01 0.00 0.01 0.35 -0.00 0.05 13 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.04 0.07 0.00 -0.00 -0.01 0.00 0.02 0.02 15 1 0.06 -0.02 -0.07 0.00 -0.00 0.02 -0.02 0.02 -0.03 16 1 0.07 0.06 -0.00 -0.01 -0.01 0.00 0.02 -0.02 0.02 17 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.04 -0.00 -0.01 0.00 19 6 0.00 0.01 -0.00 -0.03 -0.07 0.01 0.00 0.00 -0.01 20 8 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 21 1 -0.07 -0.04 0.01 0.56 0.30 -0.03 -0.02 -0.00 0.02 22 1 0.02 -0.07 0.02 -0.13 0.59 -0.22 0.00 -0.01 0.03 23 1 0.03 -0.01 -0.05 0.17 -0.04 -0.24 0.02 0.02 -0.02 24 1 -0.04 0.01 -0.05 -0.19 0.02 -0.22 -0.01 0.02 -0.01 55 56 57 A A A Frequencies -- 1625.8175 3019.0277 3035.7307 Red. masses -- 5.4406 1.0700 1.0570 Frc consts -- 8.4730 5.7458 5.7390 IR Inten -- 19.7086 29.6833 66.2807 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 6 -0.23 0.03 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.30 0.06 0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.25 0.07 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.12 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.25 -0.03 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 0.30 -0.11 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.36 0.27 0.11 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.19 0.17 0.12 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.20 -0.20 -0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.36 -0.22 -0.19 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 1 0.01 0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 1 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 -0.05 0.00 -0.05 0.01 -0.00 0.01 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.06 0.01 20 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 1 -0.01 -0.00 0.00 -0.11 0.18 -0.06 -0.39 0.60 -0.20 22 1 0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.63 0.11 0.06 23 1 -0.01 0.00 0.01 0.79 -0.14 0.50 -0.13 0.02 -0.09 24 1 0.01 -0.01 0.01 -0.19 0.05 0.13 0.01 -0.01 -0.01 58 59 60 A A A Frequencies -- 3047.8036 3072.9312 3111.0322 Red. masses -- 1.0336 1.1076 1.0991 Frc consts -- 5.6569 6.1624 6.2675 IR Inten -- 9.0042 27.3554 37.4720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.01 0.03 -0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.58 -0.03 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -0.23 -0.53 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.20 0.24 0.47 -0.00 0.00 0.01 -0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.08 0.02 0.04 19 6 0.00 -0.00 0.00 -0.09 0.03 -0.02 -0.02 0.00 -0.00 20 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 21 1 -0.00 0.01 -0.00 0.30 -0.50 0.16 0.06 -0.10 0.03 22 1 -0.00 -0.00 -0.00 0.72 0.15 0.06 0.19 0.04 0.02 23 1 -0.00 0.00 -0.00 0.08 -0.01 0.05 0.20 -0.03 0.14 24 1 0.00 -0.00 -0.00 -0.21 0.06 0.16 0.72 -0.22 -0.56 61 62 63 A A A Frequencies -- 3121.5417 3125.7897 3180.0027 Red. masses -- 1.1025 1.1040 1.0883 Frc consts -- 6.3293 6.3553 6.4839 IR Inten -- 8.7578 20.9833 1.0910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 -0.03 4 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.02 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.05 -0.03 9 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.05 0.03 10 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 -0.29 -0.20 12 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.44 0.70 0.37 13 6 -0.02 -0.08 -0.05 -0.09 -0.00 0.03 -0.00 -0.00 -0.00 14 1 0.13 -0.02 -0.00 0.79 -0.05 0.05 -0.00 0.00 -0.00 15 1 0.30 0.68 0.07 0.10 0.28 0.04 0.00 0.01 0.00 16 1 -0.24 0.26 0.54 0.17 -0.22 -0.43 -0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 22 1 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 64 65 66 A A A Frequencies -- 3185.4474 3198.4281 3200.4174 Red. masses -- 1.0879 1.0935 1.0944 Frc consts -- 6.5039 6.5909 6.6048 IR Inten -- 0.3151 2.8382 0.6319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.01 -0.00 0.02 -0.02 -0.01 -0.01 0.01 0.01 4 6 0.00 0.00 0.00 -0.04 -0.05 -0.04 0.02 0.02 0.02 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.04 0.02 0.02 -0.02 -0.01 0.03 -0.05 -0.03 7 6 -0.03 -0.05 -0.03 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 8 1 0.42 0.59 0.40 0.11 0.16 0.11 0.25 0.36 0.24 9 1 0.26 -0.42 -0.22 -0.18 0.28 0.14 -0.37 0.58 0.30 10 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.01 -0.01 -0.01 0.42 0.59 0.41 -0.19 -0.27 -0.19 12 1 -0.05 0.07 0.04 -0.17 0.27 0.14 0.09 -0.14 -0.07 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 35 and mass 78.91834 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 241.99424 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1025.799399 7610.428347 7668.702391 X 0.999988 0.002347 -0.004234 Y -0.003169 0.978581 -0.205838 Z 0.003661 0.205849 0.978577 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08444 0.01138 0.01129 Rotational constants (GHZ): 1.75935 0.23714 0.23534 Zero-point vibrational energy 499478.5 (Joules/Mol) 119.37822 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.49 62.60 89.42 188.69 221.82 (Kelvin) 294.68 321.20 346.38 399.13 470.10 511.30 604.61 610.22 696.00 740.40 869.25 926.86 1006.26 1019.09 1070.37 1121.03 1218.97 1221.52 1250.71 1262.65 1291.45 1371.43 1409.01 1424.58 1481.82 1505.13 1517.50 1557.53 1586.54 1608.32 1643.25 1673.10 1728.81 1744.64 1771.62 1798.27 1810.33 1882.30 1912.11 1978.68 1983.28 2027.73 2046.14 2134.12 2135.90 2182.51 2186.37 2205.08 2312.03 2339.19 4343.71 4367.74 4385.11 4421.26 4476.08 4491.20 4497.31 4575.31 4583.15 4601.82 4604.69 Zero-point correction= 0.190241 (Hartree/Particle) Thermal correction to Energy= 0.202233 Thermal correction to Enthalpy= 0.203177 Thermal correction to Gibbs Free Energy= 0.149315 Sum of electronic and zero-point Energies= -3112.233836 Sum of electronic and thermal Energies= -3112.221845 Sum of electronic and thermal Enthalpies= -3112.220901 Sum of electronic and thermal Free Energies= -3112.274763 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.903 44.788 113.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.352 Rotational 0.889 2.981 32.460 Vibrational 125.125 38.826 38.550 Vibration 1 0.593 1.986 6.725 Vibration 2 0.595 1.980 5.093 Vibration 3 0.597 1.972 4.388 Vibration 4 0.612 1.922 2.929 Vibration 5 0.620 1.898 2.620 Vibration 6 0.640 1.833 2.089 Vibration 7 0.649 1.806 1.933 Vibration 8 0.658 1.778 1.797 Vibration 9 0.678 1.715 1.550 Vibration 10 0.710 1.622 1.276 Vibration 11 0.731 1.564 1.142 Vibration 12 0.783 1.426 0.891 Vibration 13 0.786 1.418 0.878 Vibration 14 0.840 1.286 0.700 Vibration 15 0.870 1.218 0.623 Vibration 16 0.963 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.208889D-68 -68.680084 -158.141738 Total V=0 0.667983D+19 18.824766 43.345625 Vib (Bot) 0.509697D-83 -83.292688 -191.788501 Vib (Bot) 1 0.108429D+02 1.035146 2.383513 Vib (Bot) 2 0.475430D+01 0.677086 1.559048 Vib (Bot) 3 0.332181D+01 0.521375 1.200511 Vib (Bot) 4 0.155401D+01 0.191454 0.440839 Vib (Bot) 5 0.131360D+01 0.118463 0.272771 Vib (Bot) 6 0.971732D+00 -0.012453 -0.028675 Vib (Bot) 7 0.884814D+00 -0.053148 -0.122378 Vib (Bot) 8 0.814195D+00 -0.089272 -0.205555 Vib (Bot) 9 0.694014D+00 -0.158632 -0.365264 Vib (Bot) 10 0.572994D+00 -0.241850 -0.556880 Vib (Bot) 11 0.517356D+00 -0.286211 -0.659025 Vib (Bot) 12 0.417769D+00 -0.379064 -0.872826 Vib (Bot) 13 0.412700D+00 -0.384366 -0.885035 Vib (Bot) 14 0.344623D+00 -0.462656 -1.065305 Vib (Bot) 15 0.315213D+00 -0.501396 -1.154507 Vib (Bot) 16 0.246094D+00 -0.608898 -1.402040 Vib (V=0) 0.162990D+05 4.212162 9.698861 Vib (V=0) 1 0.113544D+02 1.055166 2.429609 Vib (V=0) 2 0.528051D+01 0.722676 1.664024 Vib (V=0) 3 0.385923D+01 0.586501 1.350469 Vib (V=0) 4 0.213247D+01 0.328882 0.757279 Vib (V=0) 5 0.190554D+01 0.280018 0.644765 Vib (V=0) 6 0.159282D+01 0.202168 0.465508 Vib (V=0) 7 0.151632D+01 0.180789 0.416283 Vib (V=0) 8 0.145547D+01 0.163002 0.375325 Vib (V=0) 9 0.135537D+01 0.132057 0.304073 Vib (V=0) 10 0.126047D+01 0.100534 0.231488 Vib (V=0) 11 0.121948D+01 0.086176 0.198428 Vib (V=0) 12 0.115156D+01 0.061287 0.141118 Vib (V=0) 13 0.114832D+01 0.060064 0.138302 Vib (V=0) 14 0.110726D+01 0.044250 0.101889 Vib (V=0) 15 0.109107D+01 0.037851 0.087155 Vib (V=0) 16 0.105728D+01 0.024191 0.055701 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147966D+09 8.170161 18.812492 Rotational 0.276976D+07 6.442442 14.834272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003530 -0.000012170 0.000001828 2 6 -0.000014064 -0.000007169 0.000002100 3 6 0.000005146 0.000005198 0.000014023 4 6 0.000007061 0.000005169 -0.000016313 5 6 -0.000016521 -0.000009223 0.000000946 6 6 0.000008584 0.000007397 0.000014970 7 6 0.000008193 0.000003519 -0.000015060 8 1 -0.000000549 -0.000000583 0.000001204 9 1 -0.000000887 -0.000000319 -0.000001110 10 35 0.000000002 0.000002705 -0.000000346 11 1 -0.000001926 0.000002562 0.000001283 12 1 -0.000001323 0.000001813 -0.000001487 13 6 0.000002266 0.000000297 0.000001328 14 1 0.000001919 -0.000000667 0.000000676 15 1 0.000001859 0.000000395 0.000000898 16 1 0.000001972 -0.000000445 0.000001356 17 8 0.000000086 0.000005219 -0.000000990 18 6 -0.000000321 -0.000002466 -0.000003758 19 6 -0.000002513 0.000004131 -0.000001289 20 8 0.000007222 -0.000000338 0.000003458 21 1 0.000000414 -0.000002796 -0.000000727 22 1 0.000000774 -0.000001407 -0.000001259 23 1 -0.000002268 -0.000000225 -0.000000433 24 1 -0.000001598 -0.000000597 -0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016521 RMS 0.000005579 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010226 RMS 0.000002402 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 --- 0.00008 0.00243 0.00257 0.01035 0.01584 Eigenvalues --- 0.01723 0.01727 0.02051 0.02306 0.02610 Eigenvalues --- 0.02664 0.02873 0.02883 0.04314 0.04392 Eigenvalues --- 0.04438 0.04705 0.04819 0.05408 0.05685 Eigenvalues --- 0.07892 0.09212 0.09507 0.10202 0.10432 Eigenvalues --- 0.11140 0.11351 0.11435 0.11781 0.12520 Eigenvalues --- 0.12540 0.12627 0.14479 0.14574 0.16193 Eigenvalues --- 0.17331 0.19011 0.19065 0.20160 0.20996 Eigenvalues --- 0.22133 0.23015 0.23710 0.26452 0.26620 Eigenvalues --- 0.28234 0.28317 0.31480 0.32012 0.32566 Eigenvalues --- 0.33247 0.33928 0.33966 0.34165 0.34452 Eigenvalues --- 0.34722 0.35720 0.36007 0.36109 0.36168 Eigenvalues --- 0.37177 0.41000 0.41405 0.45850 0.45964 Eigenvalues --- 0.50406 Angle between quadratic step and forces= 84.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017389 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89686 -0.00000 0.00000 0.00000 0.00000 2.89686 R2 2.86893 0.00000 0.00000 0.00000 0.00000 2.86893 R3 2.68433 0.00001 0.00000 0.00004 0.00004 2.68437 R4 2.69673 -0.00000 0.00000 -0.00005 -0.00005 2.69668 R5 2.63499 0.00001 0.00000 0.00003 0.00003 2.63502 R6 2.63251 -0.00001 0.00000 -0.00004 -0.00004 2.63247 R7 2.62777 -0.00001 0.00000 -0.00004 -0.00004 2.62773 R8 2.04673 0.00000 0.00000 0.00000 0.00000 2.04673 R9 2.62239 0.00001 0.00000 0.00004 0.00004 2.62243 R10 2.04420 0.00000 0.00000 0.00000 0.00000 2.04420 R11 2.62072 -0.00001 0.00000 -0.00004 -0.00004 2.62068 R12 3.62710 -0.00000 0.00000 -0.00000 -0.00000 3.62710 R13 2.62978 0.00001 0.00000 0.00004 0.00004 2.62982 R14 2.04423 0.00000 0.00000 0.00000 0.00000 2.04423 R15 2.04568 0.00000 0.00000 0.00000 0.00000 2.04568 R16 2.05985 0.00000 0.00000 0.00000 0.00000 2.05985 R17 2.06074 0.00000 0.00000 0.00000 0.00000 2.06074 R18 2.06040 0.00000 0.00000 0.00000 0.00000 2.06040 R19 2.69549 0.00000 0.00000 -0.00000 -0.00000 2.69549 R20 2.90443 -0.00000 0.00000 0.00003 0.00003 2.90446 R21 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R22 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R23 2.70704 0.00001 0.00000 0.00002 0.00001 2.70706 R24 2.06504 -0.00000 0.00000 0.00000 0.00000 2.06504 R25 2.06319 0.00000 0.00000 -0.00001 -0.00001 2.06318 A1 1.95505 -0.00000 0.00000 0.00000 0.00000 1.95506 A2 1.93612 -0.00000 0.00000 -0.00002 -0.00002 1.93610 A3 1.93072 0.00000 0.00000 0.00003 0.00003 1.93074 A4 1.89853 0.00000 0.00000 -0.00000 -0.00000 1.89852 A5 1.90200 0.00000 0.00000 0.00001 0.00001 1.90202 A6 1.83731 -0.00000 0.00000 -0.00002 -0.00002 1.83729 A7 2.09859 -0.00000 0.00000 -0.00002 -0.00002 2.09857 A8 2.10997 0.00000 0.00000 0.00002 0.00002 2.10998 A9 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A10 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A11 2.08650 -0.00000 0.00000 -0.00002 -0.00002 2.08648 A12 2.08579 0.00000 0.00000 0.00002 0.00002 2.08582 A13 2.07868 0.00000 0.00000 0.00000 0.00000 2.07868 A14 2.10260 0.00000 0.00000 0.00002 0.00002 2.10262 A15 2.10190 -0.00000 0.00000 -0.00002 -0.00002 2.10188 A16 2.11343 -0.00000 0.00000 -0.00000 -0.00000 2.11343 A17 2.08448 -0.00000 0.00000 -0.00002 -0.00002 2.08446 A18 2.08527 0.00000 0.00000 0.00002 0.00002 2.08529 A19 2.07934 0.00000 0.00000 0.00000 0.00000 2.07934 A20 2.10188 0.00000 0.00000 0.00002 0.00002 2.10190 A21 2.10197 -0.00000 0.00000 -0.00002 -0.00002 2.10194 A22 2.11019 -0.00000 0.00000 -0.00000 -0.00000 2.11019 A23 2.08397 0.00000 0.00000 0.00002 0.00002 2.08399 A24 2.08899 -0.00000 0.00000 -0.00002 -0.00002 2.08897 A25 1.90656 0.00000 0.00000 0.00000 0.00000 1.90656 A26 1.92325 0.00000 0.00000 -0.00000 -0.00000 1.92325 A27 1.91737 0.00000 0.00000 0.00000 0.00000 1.91737 A28 1.91140 -0.00000 0.00000 -0.00000 -0.00000 1.91140 A29 1.90988 -0.00000 0.00000 0.00000 0.00000 1.90988 A30 1.89530 -0.00000 0.00000 -0.00000 -0.00000 1.89530 A31 1.84678 0.00000 0.00000 0.00002 0.00002 1.84680 A32 1.80561 -0.00000 0.00000 0.00004 0.00004 1.80565 A33 1.93014 0.00000 0.00000 0.00001 0.00001 1.93015 A34 1.88478 0.00000 0.00000 -0.00000 -0.00000 1.88478 A35 1.94765 -0.00000 0.00000 -0.00001 -0.00001 1.94764 A36 1.98341 -0.00000 0.00000 -0.00001 -0.00001 1.98340 A37 1.90904 0.00000 0.00000 -0.00001 -0.00001 1.90903 A38 1.82130 -0.00000 0.00000 0.00001 0.00001 1.82131 A39 1.95923 0.00000 0.00000 -0.00002 -0.00002 1.95921 A40 1.96449 -0.00000 0.00000 0.00002 0.00002 1.96451 A41 1.92364 -0.00000 0.00000 0.00001 0.00001 1.92365 A42 1.88641 0.00000 0.00000 -0.00003 -0.00003 1.88638 A43 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A44 1.89229 0.00000 0.00000 -0.00001 -0.00001 1.89227 D1 1.46732 -0.00000 0.00000 -0.00001 -0.00001 1.46731 D2 -1.63295 -0.00000 0.00000 -0.00000 -0.00000 -1.63295 D3 -0.65785 -0.00000 0.00000 0.00000 0.00000 -0.65784 D4 2.52507 -0.00000 0.00000 0.00001 0.00001 2.52508 D5 -2.69007 0.00000 0.00000 0.00003 0.00003 -2.69004 D6 0.49284 0.00000 0.00000 0.00004 0.00004 0.49288 D7 -3.12762 0.00000 0.00000 0.00000 0.00000 -3.12761 D8 -1.02703 0.00000 0.00000 -0.00000 -0.00000 -1.02704 D9 1.06049 0.00000 0.00000 -0.00000 -0.00000 1.06048 D10 -0.98103 0.00000 0.00000 -0.00002 -0.00002 -0.98105 D11 1.11955 0.00000 0.00000 -0.00003 -0.00003 1.11953 D12 -3.07611 0.00000 0.00000 -0.00003 -0.00003 -3.07614 D13 1.01341 -0.00000 0.00000 -0.00005 -0.00005 1.01336 D14 3.11399 -0.00000 0.00000 -0.00005 -0.00005 3.11394 D15 -1.08168 -0.00000 0.00000 -0.00005 -0.00005 -1.08173 D16 -1.45622 -0.00000 0.00000 0.00004 0.00004 -1.45618 D17 2.66905 0.00000 0.00000 0.00005 0.00005 2.66910 D18 0.63277 -0.00000 0.00000 0.00004 0.00004 0.63281 D19 1.66381 -0.00000 0.00000 -0.00034 -0.00034 1.66347 D20 -2.46267 -0.00000 0.00000 -0.00031 -0.00031 -2.46298 D21 -0.42876 0.00000 0.00000 -0.00031 -0.00031 -0.42908 D22 -3.10487 0.00000 0.00000 0.00002 0.00002 -3.10485 D23 0.05001 0.00000 0.00000 0.00003 0.00003 0.05004 D24 -0.00375 0.00000 0.00000 0.00001 0.00001 -0.00374 D25 -3.13206 0.00000 0.00000 0.00002 0.00002 -3.13203 D26 3.10273 -0.00000 0.00000 -0.00002 -0.00002 3.10271 D27 -0.04758 -0.00000 0.00000 -0.00002 -0.00002 -0.04760 D28 0.00188 -0.00000 0.00000 -0.00001 -0.00001 0.00188 D29 3.13476 -0.00000 0.00000 -0.00001 -0.00001 3.13475 D30 0.00350 -0.00000 0.00000 -0.00000 -0.00000 0.00350 D31 -3.13546 0.00000 0.00000 0.00001 0.00001 -3.13546 D32 3.13182 -0.00000 0.00000 -0.00002 -0.00002 3.13180 D33 -0.00715 -0.00000 0.00000 -0.00001 -0.00001 -0.00716 D34 -0.00138 -0.00000 0.00000 -0.00001 -0.00001 -0.00139 D35 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D36 3.13759 -0.00000 0.00000 -0.00002 -0.00002 3.13757 D37 -0.00157 -0.00000 0.00000 -0.00002 -0.00002 -0.00159 D38 -0.00044 0.00000 0.00000 0.00001 0.00001 -0.00043 D39 -3.13839 0.00000 0.00000 0.00001 0.00001 -3.13838 D40 3.13872 0.00000 0.00000 0.00001 0.00001 3.13874 D41 0.00078 0.00000 0.00000 0.00001 0.00001 0.00079 D42 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D43 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D44 3.13812 -0.00000 0.00000 -0.00000 -0.00000 3.13812 D45 0.00528 0.00000 0.00000 0.00000 0.00000 0.00528 D46 -0.57207 0.00000 0.00000 0.00022 0.00022 -0.57185 D47 1.51548 -0.00000 0.00000 0.00023 0.00023 1.51571 D48 -2.67944 0.00000 0.00000 0.00022 0.00022 -2.67922 D49 0.30365 -0.00000 0.00000 -0.00040 -0.00040 0.30325 D50 2.38668 -0.00000 0.00000 -0.00039 -0.00039 2.38629 D51 -1.73753 -0.00000 0.00000 -0.00038 -0.00038 -1.73792 D52 -1.77185 -0.00000 0.00000 -0.00042 -0.00042 -1.77228 D53 0.31118 -0.00000 0.00000 -0.00041 -0.00041 0.31076 D54 2.47015 -0.00000 0.00000 -0.00040 -0.00040 2.46975 D55 2.34274 0.00000 0.00000 -0.00038 -0.00038 2.34236 D56 -1.85741 0.00000 0.00000 -0.00038 -0.00038 -1.85779 D57 0.30156 0.00000 0.00000 -0.00037 -0.00037 0.30120 D58 0.07302 0.00000 0.00000 0.00044 0.00044 0.07346 D59 -2.03393 0.00000 0.00000 0.00045 0.00045 -2.03348 D60 2.16752 -0.00000 0.00000 0.00045 0.00045 2.16798 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001126 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-2.012405D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.533 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5182 -DE/DX = 0.0 ! ! R3 R(1,17) 1.4205 -DE/DX = 0.0 ! ! R4 R(1,20) 1.427 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3931 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3906 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0831 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3877 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0817 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3868 -DE/DX = 0.0 ! ! R12 R(5,10) 1.9194 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3916 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0818 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0825 -DE/DX = 0.0 ! ! R16 R(13,14) 1.09 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0905 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0903 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4264 -DE/DX = 0.0 ! ! R20 R(18,19) 1.537 -DE/DX = 0.0 ! ! R21 R(18,23) 1.0948 -DE/DX = 0.0 ! ! R22 R(18,24) 1.0888 -DE/DX = 0.0 ! ! R23 R(19,20) 1.4325 -DE/DX = 0.0 ! ! R24 R(19,21) 1.0928 -DE/DX = 0.0 ! ! R25 R(19,22) 1.0918 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.0162 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.9317 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.6218 -DE/DX = 0.0 ! ! A4 A(13,1,17) 108.7776 -DE/DX = 0.0 ! ! A5 A(13,1,20) 108.9768 -DE/DX = 0.0 ! ! A6 A(17,1,20) 105.2703 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.2403 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.8921 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.8261 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.9409 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.5476 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.5072 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.0996 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.4701 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.4302 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.0909 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.4318 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.4772 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.1372 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.4287 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.4338 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.905 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.4026 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6905 -DE/DX = 0.0 ! ! A25 A(1,13,14) 109.2376 -DE/DX = 0.0 ! ! A26 A(1,13,15) 110.1942 -DE/DX = 0.0 ! ! A27 A(1,13,16) 109.8572 -DE/DX = 0.0 ! ! A28 A(14,13,15) 109.5154 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.4279 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.5927 -DE/DX = 0.0 ! ! A31 A(1,17,18) 105.8127 -DE/DX = 0.0 ! ! A32 A(17,18,19) 103.4537 -DE/DX = 0.0 ! ! A33 A(17,18,23) 110.5889 -DE/DX = 0.0 ! ! A34 A(17,18,24) 107.9897 -DE/DX = 0.0 ! ! A35 A(19,18,23) 111.5922 -DE/DX = 0.0 ! ! A36 A(19,18,24) 113.641 -DE/DX = 0.0 ! ! A37 A(23,18,24) 109.3801 -DE/DX = 0.0 ! ! A38 A(18,19,20) 104.3529 -DE/DX = 0.0 ! ! A39 A(18,19,21) 112.2554 -DE/DX = 0.0 ! ! A40 A(18,19,22) 112.5572 -DE/DX = 0.0 ! ! A41 A(20,19,21) 110.2166 -DE/DX = 0.0 ! ! A42 A(20,19,22) 108.0832 -DE/DX = 0.0 ! ! A43 A(21,19,22) 109.2046 -DE/DX = 0.0 ! ! A44 A(1,20,19) 108.4199 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 84.0715 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -93.561 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -37.6919 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) 144.6756 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -154.1296 -DE/DX = 0.0 ! ! D6 D(20,1,2,7) 28.2379 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -179.1992 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -58.8447 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 60.7614 -DE/DX = 0.0 ! ! D10 D(17,1,13,14) -56.2089 -DE/DX = 0.0 ! ! D11 D(17,1,13,15) 64.1456 -DE/DX = 0.0 ! ! D12 D(17,1,13,16) -176.2483 -DE/DX = 0.0 ! ! D13 D(20,1,13,14) 58.0639 -DE/DX = 0.0 ! ! D14 D(20,1,13,15) 178.4184 -DE/DX = 0.0 ! ! D15 D(20,1,13,16) -61.9755 -DE/DX = 0.0 ! ! D16 D(2,1,17,18) -83.4353 -DE/DX = 0.0 ! ! D17 D(13,1,17,18) 152.9253 -DE/DX = 0.0 ! ! D18 D(20,1,17,18) 36.2549 -DE/DX = 0.0 ! ! D19 D(2,1,20,19) 95.3293 -DE/DX = 0.0 ! ! D20 D(13,1,20,19) -141.1007 -DE/DX = 0.0 ! ! D21 D(17,1,20,19) -24.5663 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -177.8957 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) 2.8654 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) -0.2147 -DE/DX = 0.0 ! ! D25 D(7,2,3,12) -179.4536 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) 177.7733 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) -2.7263 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) 0.108 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) 179.6084 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) 0.2008 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) -179.6488 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 179.44 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) -0.4096 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -0.079 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) -179.9398 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) 179.7706 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) -0.0901 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -0.025 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) -179.8162 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) 179.8357 -DE/DX = 0.0 ! ! D41 D(10,5,6,9) 0.0444 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) 0.01 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) -179.489 -DE/DX = 0.0 ! ! D44 D(9,6,7,2) 179.8012 -DE/DX = 0.0 ! ! D45 D(9,6,7,8) 0.3023 -DE/DX = 0.0 ! ! D46 D(1,17,18,19) -32.7774 -DE/DX = 0.0 ! ! D47 D(1,17,18,23) 86.8307 -DE/DX = 0.0 ! ! D48 D(1,17,18,24) -153.5208 -DE/DX = 0.0 ! ! D49 D(17,18,19,20) 17.3977 -DE/DX = 0.0 ! ! D50 D(17,18,19,21) 136.7465 -DE/DX = 0.0 ! ! D51 D(17,18,19,22) -99.5534 -DE/DX = 0.0 ! ! D52 D(23,18,19,20) -101.5198 -DE/DX = 0.0 ! ! D53 D(23,18,19,21) 17.8291 -DE/DX = 0.0 ! ! D54 D(23,18,19,22) 141.5292 -DE/DX = 0.0 ! ! D55 D(24,18,19,20) 134.2294 -DE/DX = 0.0 ! ! D56 D(24,18,19,21) -106.4217 -DE/DX = 0.0 ! ! D57 D(24,18,19,22) 17.2784 -DE/DX = 0.0 ! ! D58 D(18,19,20,1) 4.1838 -DE/DX = 0.0 ! ! D59 D(21,19,20,1) -116.5356 -DE/DX = 0.0 ! ! D60 D(22,19,20,1) 124.1898 -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 0.813173D+00 0.206688D+01 0.689437D+01 x -0.245809D+00 -0.624784D+00 -0.208405D+01 y 0.348638D+00 0.886150D+00 0.295588D+01 z -0.692301D+00 -0.175965D+01 -0.586957D+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 0.145041D+03 0.214928D+02 0.239140D+02 aniso 0.781854D+02 0.115859D+02 0.128910D+02 xx 0.123784D+03 0.183428D+02 0.204092D+02 yx 0.802680D+01 0.118945D+01 0.132344D+01 yy 0.115297D+03 0.170852D+02 0.190098D+02 zx 0.192290D+01 0.284944D+00 0.317043D+00 zy 0.806898D+00 0.119570D+00 0.133040D+00 zz 0.196042D+03 0.290505D+02 0.323230D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.10633902 0.40088637 0.05945510 6 -0.87475021 -1.04913826 -2.24850357 6 0.57949713 -2.96136488 -3.33095508 6 -0.24675195 -4.23853052 -5.47370011 6 -2.55039298 -3.58180566 -6.54087107 6 -4.03034465 -1.68382691 -5.50376467 6 -3.17980572 -0.42576350 -3.35676221 1 -4.32867033 1.04780450 -2.52399543 1 -5.82551294 -1.19214581 -6.34904353 35 -3.70983077 -5.33516023 -9.49677052 1 0.88815606 -5.72703364 -6.29534490 1 2.36744325 -3.47546225 -2.47770332 6 1.84114050 2.56111057 -0.68530788 1 2.50785964 3.51332190 1.01521428 1 3.45340180 1.84411379 -1.74981426 1 0.81876226 3.90431196 -1.86674153 8 1.42918215 -1.23379980 1.72784087 6 -0.45704065 -2.41145576 3.25130544 6 -2.50155695 -0.36341760 3.49872301 8 -1.94606197 1.38343219 1.50673467 1 -4.40602672 -1.12751589 3.26734377 1 -2.39110210 0.65273584 5.29092055 1 -1.18821301 -4.10871540 2.32128059 1 0.40846901 -2.93400106 5.04329239 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.813173D+00 0.206688D+01 0.689437D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.813173D+00 0.206688D+01 0.689437D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.145041D+03 0.214928D+02 0.239140D+02 aniso 0.781854D+02 0.115859D+02 0.128910D+02 xx 0.130274D+03 0.193046D+02 0.214792D+02 yx 0.243999D+01 0.361569D+00 0.402300D+00 yy 0.131931D+03 0.195502D+02 0.217526D+02 zx 0.199096D+02 0.295030D+01 0.328265D+01 zy 0.324313D+02 0.480583D+01 0.534720D+01 zz 0.172917D+03 0.256237D+02 0.285102D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C10H11Br1O2\BESSELMAN\0 8-Feb-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C10H11O2Br 1,2-ethanediol protected 4'-bromoacetoph enone\\0,1\C,0.0291338754,-0.1736488147,-0.1347482522\C,-0.0415128775, -0.042483497,1.3909458964\C,0.9340466938,0.67723987,2.0798298134\C,0.9 084624958,0.7692335688,3.4671057012\C,-0.1040267686,0.1287603934,4.167 3832725\C,-1.0847358753,-0.595411931,3.5062724145\C,-1.0469058501,-0.6 764350983,2.1175269153\H,-1.8126502193,-1.2324132088,1.5918033126\H,-1 .8708135648,-1.0880408349,4.0626922659\Br,-0.1495112776,0.2508933346,6 .0823347235\H,1.6659600374,1.3343366365,3.9934396134\H,1.716046236,1.1 820945265,1.5260590586\C,0.9409519015,-1.307997448,-0.5668284278\H,0.9 690593246,-1.351346489,-1.655630913\H,1.9488552714,-1.1480395352,-0.18 24771567\H,0.5658615123,-2.2541311423,-0.1757728478\O,0.4882800521,1.0 330265348,-0.7271160282\C,-0.6606723722,1.8701085415,-0.8445573637\C,- 1.8046298903,0.8743353338,-1.0936353425\O,-1.271251792,-0.389638658,-0 .6813879017\H,-2.6973739676,1.1154884663,-0.5113953991\H,-2.0733895473 ,0.8007020763,-2.1492654994\H,-0.8168539607,2.4409964906,0.0764671776\ H,-0.4925615577,2.5577978548,-1.671774793\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-3112.4240776\RMSD=4.322e-09\RMSF=5.579e-06\ZeroPoint=0.190 2413\Thermal=0.2022326\ETot=-3112.221845\HTot=-3112.2209008\GTot=-3112 .2747626\Dipole=-0.2458088,0.3486383,-0.6923005\DipoleDeriv=0.8024457, -0.1002063,0.2517161,-0.0969201,0.831679,-0.2041006,0.1987153,-0.17575 86,1.2888072,-0.1161457,0.0318176,-0.0461378,0.0384719,-0.133166,0.039 1351,-0.0412019,0.0456669,-0.1080415,-0.0086495,0.0503498,0.0562987,0. 0632474,-0.0582674,0.02711,-0.0714882,-0.0340376,-0.0286968,-0.025421, 0.0475768,0.0256414,0.0520044,-0.0497581,-0.00617,0.1000444,0.0605505, -0.3448073,-0.0081519,0.0362035,-0.0336606,0.0354328,-0.0324357,0.0773 484,-0.0232896,0.0704023,1.2073855,-0.0144549,0.0458071,-0.0138969,0.0 385222,-0.062771,-0.032398,-0.1036582,-0.0810628,-0.3389685,-0.0183254 ,0.060977,-0.0557903,0.0514915,-0.0557389,-0.0366341,0.0564611,0.05429 59,-0.0325409,0.0354863,-0.0534354,-0.032346,-0.0534133,0.0803507,-0.0 384635,-0.0335195,-0.0444227,0.0682717,0.0420203,-0.0539791,0.0465715, -0.050451,0.0919986,0.026957,0.0505438,0.0318541,0.0311393,-0.0636567, -0.0039148,0.0167231,-0.0042944,-0.0617697,-0.0417144,0.006879,-0.0299 999,-0.692839,0.0478911,-0.0554432,-0.0409053,-0.0590974,0.0824417,-0. 0330003,-0.0475153,-0.035346,0.0351909,0.037305,-0.0535958,0.0540253,- 0.0540278,0.0795659,0.0204819,0.0595605,0.020045,0.049861,-0.0120808,0 .101565,-0.0157909,0.1029581,-0.0554329,0.0206623,0.0432963,-0.0585547 ,-0.1289074,0.0690774,0.0205723,0.0305944,0.0180554,0.0599855,-0.03997 6,0.02669,-0.0363415,-0.1521728,-0.0651539,0.0123646,-0.0682761,-0.041 7754,0.0469519,-0.0056038,-0.0724763,-0.0203886,0.0564255,0.0372164,-0 .063698,0.0215758,-0.0092883,-0.0456736,0.0616319,0.0356224,0.0653049, 0.0556462,-0.6379198,0.1690954,-0.067059,0.109326,-0.8768569,0.2973956 ,-0.0446738,0.1913132,-0.720321,0.3923515,-0.2908096,0.1359605,-0.1150 235,0.4399142,-0.0773447,0.0056321,-0.0073472,0.3697916,0.3964729,-0.1 366782,0.132183,-0.344744,0.4436999,-0.2751041,0.1067289,-0.124007,0.4 567273,-0.8252037,0.1336433,-0.3773832,0.2293688,-0.6766371,0.2037585, -0.3023216,0.1286272,-0.7647403,-0.1101162,0.069808,0.0200416,0.055476 4,0.004738,0.0030389,0.1167169,-0.0332539,0.0054984,0.0126124,0.015479 ,-0.0463374,0.0069349,0.0175261,0.0058436,-0.1070567,0.0204692,-0.1734 582,-0.014981,0.0354466,-0.0080383,0.020318,-0.0379489,-0.0670107,0.03 44828,-0.131924,-0.0803465,0.0473813,-0.0189456,0.0142905,0.0074274,-0 .0323954,0.0741569,0.0058276,0.1239152,-0.0589045\Polar=123.7836786,8. 0268024,115.2966069,1.9228956,0.8068982,196.0424045\Quadrupole=1.58288 01,1.0545586,-2.6374387,-0.6629423,1.9714612,-2.8584473\PG=C01 [X(C10H 11Br1O2)]\NImag=0\\0.45224043,-0.07514912,0.49453502,0.00348019,-0.006 79588,0.46565497,-0.08188278,-0.00047736,0.01149946,0.51807784,-0.0003 2521,-0.08093626,-0.01646780,0.22868773,0.34039284,0.00751908,-0.01166 872,-0.15523242,-0.02262229,0.02491544,0.60052775,0.00624841,0.0040600 3,-0.00880581,-0.19835965,-0.09658148,-0.08238267,0.52130370,-0.000541 38,0.00214178,-0.00689056,-0.09424225,-0.13645692,-0.06556403,0.261512 56,0.31962232,-0.01920809,-0.01490968,-0.01496232,-0.03333781,-0.03289 634,-0.16993980,-0.05175874,0.00712876,0.67819595,-0.00054044,-0.00530 435,0.00029440,0.02805994,0.01110875,-0.02406334,-0.10770147,-0.032382 26,-0.02298970,0.52974045,-0.00564598,0.00273801,0.00060124,0.00991529 ,0.01161805,-0.01912844,-0.02839854,-0.08436515,-0.03718553,0.27512430 ,0.32632581,-0.00283420,-0.00190989,0.00354389,-0.06244077,-0.04486311 ,-0.02714133,0.03466528,0.00172845,-0.32674466,0.01714734,0.05413976,0 .66491127,-0.00223470,-0.00101636,0.00028032,-0.05233713,-0.03117930,0 .00050910,0.02407064,0.01528804,0.06941525,-0.21449800,-0.10005658,0.0 4758232,0.47052975,-0.00103963,-0.00141221,-0.00005998,-0.03145729,-0. 02774464,0.00062574,0.01274415,0.01994252,0.04473629,-0.09573680,-0.12 771566,0.02541902,0.24189204,0.28376235,-0.00004858,0.00010092,-0.0025 5386,0.00061671,0.00131012,0.00258616,0.02160932,0.01157312,-0.0332045 4,0.09821206,0.06051088,-0.15241937,-0.01459154,0.01780895,0.46997279, -0.00133072,-0.00540320,-0.00070259,0.02310476,0.01397272,0.02533454,- 0.01300461,-0.00709789,-0.02342095,-0.03577807,-0.02932217,0.01832289, -0.20939906,-0.10694341,-0.08905598,0.53607379,-0.00519267,0.00372123, 0.00009988,0.01553817,0.01946820,0.01443752,-0.00738809,-0.01105021,-0 .01946458,-0.03230133,-0.01164254,0.01665245,-0.10277111,-0.13955786,- 0.06764141,0.27147563,0.31841311,0.00280708,0.00189194,0.00308061,0.06 295221,0.04032879,-0.02977868,-0.02302387,-0.01818156,-0.04821910,-0.0 1906438,-0.00884474,0.06061795,-0.03814193,-0.03302726,-0.14760333,-0. 05717082,0.00271051,0.66627407,0.00513245,0.00068255,0.00911645,-0.207 08865,-0.08929949,0.09460408,-0.03814447,-0.03371041,-0.01743283,-0.01 478535,-0.00486159,0.02437163,0.02751890,0.01131276,-0.02049783,-0.107 43783,-0.03239269,-0.01963290,0.52523559,0.00549668,0.00549702,0.00472 924,-0.09135703,-0.12467466,0.05587609,-0.03123246,-0.01282468,-0.0093 2299,-0.00529013,-0.00736156,0.01426576,0.00886149,0.01295210,-0.01703 003,-0.02840550,-0.08487072,-0.03497465,0.26419585,0.32105815,0.020198 63,0.01173013,-0.01564262,0.04616763,0.02192044,-0.17639076,0.01848820 ,0.01536142,0.06299280,0.02589830,0.01405283,-0.05021280,-0.06869351,- 0.04967389,-0.02960588,0.03731943,0.00480558,-0.32450402,0.01154576,0. 04992675,0.67430025,-0.00227924,0.00108661,-0.00190201,-0.01225011,-0. 01212468,-0.01158451,-0.00046121,-0.00416020,0.00338838,-0.00012354,0. 00053665,0.00064648,0.00333778,-0.00249918,0.00082373,0.00480646,0.001 07750,0.00217033,-0.19263625,-0.11163239,-0.09318794,0.19987364,0.0005 5919,-0.00252370,-0.00143220,-0.01028176,-0.00305503,-0.00723924,-0.00 441743,0.00332768,0.00181785,0.00058693,-0.00044969,0.00047393,-0.0025 5366,0.00555470,-0.00040214,-0.00121235,0.00285882,0.00027072,-0.11082 046,-0.11837539,-0.06991683,0.12426525,0.11592633,0.00073552,0.0004418 5,0.00032772,0.01025623,0.00795126,0.01294069,0.00309611,0.00159759,-0 .00150825,0.00058248,0.00039782,-0.00078760,0.00092763,-0.00012220,-0. 00390357,-0.02239604,-0.01643119,-0.01139304,-0.09423486,-0.07080977,- 0.12228532,0.10125172,0.07671712,0.12775098,0.00019749,0.00001217,-0.0 0020761,0.00352800,-0.00251235,-0.00038196,-0.00004552,0.00054657,-0.0 0076422,-0.00012618,-0.00415252,-0.00294062,-0.01249615,-0.00942679,0. 01301416,-0.20034996,-0.10372984,0.10456563,0.00368041,-0.00008581,-0. 00093282,-0.00078710,0.00234578,0.00008591,0.20732365,-0.00007763,0.00 008843,-0.00020561,-0.00264372,0.00521777,-0.00098944,0.00050386,-0.00 059809,-0.00041660,-0.00406818,0.00259615,-0.00257278,-0.01157931,-0.0 0429333,0.00939629,-0.10346042,-0.10183937,0.06389869,0.00203224,0.004 92926,-0.00179449,0.00222311,-0.00265086,0.00037673,0.11567869,0.09825 629,0.00116175,0.00061309,0.00083735,-0.00049000,-0.00152717,-0.005470 15,-0.00071410,-0.00046681,-0.00077512,-0.00244572,-0.00219589,-0.0010 0374,-0.01246477,-0.00798286,0.00957267,0.10695817,0.06564202,-0.13092 425,0.02341069,0.01476832,-0.01144521,-0.00044529,0.00010871,0.0011345 2,-0.11348418,-0.06861519,0.13740919,-0.00018444,0.00032967,-0.0000656 9,0.00074757,0.00101006,-0.00000665,-0.00078930,-0.00342421,-0.0006611 3,0.00234221,0.00080143,0.01890787,-0.02676976,-0.00553602,0.00257062, 0.00313618,-0.00155982,-0.01719815,-0.00061354,-0.00329057,0.00097132, 0.00009427,-0.00006250,-0.00051139,-0.00004229,0.00148185,-0.00078433, 0.02193792,0.00033328,-0.00045213,0.00012840,0.00099666,-0.00004274,-0 .00006698,-0.00309047,0.00201790,-0.00062240,-0.00077170,0.00365631,0. 01005942,-0.00553904,-0.02272882,-0.00635396,0.00001126,0.00224368,-0. 01467786,-0.00360952,0.00176896,0.00052903,0.00001450,0.00007447,-0.00 043474,0.00155225,-0.00124166,-0.00028215,0.00856626,0.01570950,0.0002 2549,-0.00024769,0.00215658,-0.00021538,0.00011448,-0.00199664,0.00421 922,0.00272492,0.00284808,0.00007521,-0.00296071,-0.03407879,0.0025651 5,-0.00634678,-0.11998001,0.00172078,-0.00178562,-0.03346603,-0.003945 79,-0.00284045,0.00302552,0.00035677,0.00011262,-0.00115459,0.00022828 ,0.00043007,0.00096416,-0.00439005,0.01098012,0.18420256,0.00007315,-0 .00010221,0.00028697,0.00336863,-0.00256903,0.00088725,0.00488265,0.00 093349,0.00158652,-0.18958440,-0.11336448,-0.09374598,-0.01244460,-0.0 1157309,-0.01268616,-0.00038949,-0.00377636,0.00352014,-0.00013810,0.0 0056949,0.00063033,-0.00026608,0.00038422,-0.00007901,-0.00046469,-0.0 0062532,-0.00060371,-0.00005852,0.00148009,-0.00047794,0.19583913,0.00 000986,0.00026163,0.00012788,-0.00244432,0.00552880,-0.00015621,-0.001 20164,0.00288725,-0.00001618,-0.11363859,-0.12045271,-0.07165500,-0.00 940001,-0.00434699,-0.00821980,-0.00385852,0.00301114,0.00183324,0.000 62369,-0.00044271,0.00055650,0.00036658,-0.00058491,0.00000583,-0.0005 3990,-0.00001074,-0.00039963,0.00155083,-0.00119242,-0.00006036,0.1262 3018,0.11813030,-0.00095236,-0.00080966,0.00087316,0.00147993,-0.00024 544,-0.00552322,-0.02264881,-0.01677171,-0.01058332,-0.09618709,-0.073 24667,-0.12313524,0.01269048,0.00930301,0.00959134,0.00298434,0.001515 12,-0.00124810,0.00066327,0.00046640,-0.00082963,-0.00010689,0.0000055 5,0.00002702,0.00063015,0.00044530,0.00061664,0.00054520,0.00062586,0. 00094761,0.10111272,0.07810490,0.12906669,-0.00172387,0.00042898,0.002 00874,-0.01188384,-0.01032344,0.01184674,-0.19690737,-0.10297529,0.101 99902,0.00345021,-0.00035582,-0.00131700,0.00357960,-0.00268837,-0.000 02798,-0.00004509,0.00054717,-0.00067588,-0.00018518,-0.00469706,-0.00 297019,-0.00059308,-0.00048540,0.00076415,-0.00029671,0.00040665,0.000 03666,0.00005508,-0.00004846,-0.00023023,-0.00088176,0.00240820,0.0000 4634,0.20428944,0.00104000,-0.00264834,0.00123061,-0.01199430,-0.00344 568,0.00901278,-0.10414917,-0.10561398,0.06360665,0.00204956,0.0048656 9,-0.00226456,-0.00262502,0.00533123,-0.00102815,0.00046477,-0.0005774 9,-0.00045783,-0.00444887,0.00286338,-0.00245029,-0.00057939,-0.000176 56,0.00050868,0.00038849,-0.00057247,0.00010298,0.00003088,0.00010606, -0.00030874,0.00228323,-0.00258652,0.00046481,0.11621356,0.10239320,-0 .00066744,-0.00049489,0.00013932,-0.01041368,-0.00628520,0.01281756,0. 10284741,0.06395338,-0.12969092,0.02331287,0.01490933,-0.01236198,-0.0 0039343,-0.00105333,-0.00389694,-0.00060152,-0.00040758,-0.00073253,-0 .00254505,-0.00224495,-0.00122359,-0.00069421,-0.00047523,0.00055927,0 .00002600,0.00007850,0.00003008,0.00057110,0.00030278,-0.00119220,-0.0 0037503,0.00006586,0.00112757,-0.11137910,-0.06862067,0.13548449,-0.11 029305,0.04549898,0.02002004,0.00210562,0.00428084,0.00736683,-0.00079 384,0.00022408,-0.00030886,-0.00004341,0.00015288,0.00017061,0.0001011 1,-0.00001448,-0.00014974,0.00001532,0.00011725,0.00008621,0.00015300, 0.00017728,-0.00097601,-0.00002610,-0.00001177,-0.00006871,-0.00000898 ,0.00001354,-0.00007662,-0.00001404,-0.00001695,-0.00009202,0.00003457 ,-0.00007293,-0.00000527,-0.00002999,-0.00036955,-0.00002902,0.5407899 1,0.04435079,-0.13110129,-0.02382533,0.00415039,-0.00018186,-0.0090851 3,0.00046042,0.00003998,0.00092996,0.00012254,-0.00005378,-0.00008882, 0.00000206,0.00009506,0.00015682,0.00017456,-0.00014593,-0.00014493,-0 .00018168,-0.00095595,0.00061566,-0.00028188,0.00014768,0.00002045,-0. 00006194,0.00005846,0.00002307,-0.00001336,0.00000264,0.00012935,0.000 00822,-0.00000116,0.00007041,-0.00002150,0.00006977,0.00003374,0.04935 301,0.51923207,0.03134877,-0.03948467,-0.08832887,0.01927014,-0.024252 18,-0.01523554,0.00143193,0.00029667,-0.00112219,-0.00047270,0.0010533 4,-0.00006758,0.00016383,0.00003762,0.00006939,-0.00094612,0.00095513, -0.00041085,-0.00100010,-0.00128828,-0.00104926,0.00063019,-0.00032849 ,-0.00007385,0.00004889,0.00000856,-0.00015489,0.00006317,-0.00012423, -0.00061650,-0.00002072,-0.00006515,-0.00011588,-0.00003768,-0.0006451 6,-0.00009281,0.02254197,-0.02781334,0.57806764,-0.00288147,0.00207169 ,0.02234560,-0.00133941,0.00297968,-0.00008677,-0.00011718,-0.00020944 ,-0.00003680,0.00002697,-0.00035807,0.00055460,0.00034695,0.00027156,- 0.00002483,0.00001902,-0.00022518,-0.00034772,0.00001457,0.00001807,0. 00065911,-0.00005779,0.00001267,0.00002983,-0.00002629,0.00001446,0.00 002945,-0.00002548,0.00002582,0.00014297,0.00001073,-0.00000407,0.0000 4402,-0.00007602,0.00030805,0.00000376,-0.04738715,-0.00008895,0.00321 086,0.04730302,0.00180118,-0.00392006,-0.02787251,0.00300834,-0.002673 34,0.00001519,0.00003927,0.00003023,-0.00061606,-0.00017973,0.00013252 ,0.00024458,0.00031416,0.00017326,0.00002314,-0.00030982,0.00019403,-0 .00047901,-0.00023524,-0.00012362,-0.00019102,0.00020879,-0.00015868,- 0.00001129,0.00000022,0.00001247,-0.00005815,0.00000985,-0.00003522,-0 .00017207,-0.00000033,-0.00002797,-0.00003491,-0.00001804,-0.00007982, -0.00001096,0.00000764,-0.04708220,-0.00606388,-0.00265240,0.04848865, -0.00025299,0.00002798,-0.01267126,0.00167351,-0.00200721,-0.00007418, 0.00053794,0.00019147,0.00016086,-0.00004229,0.00010154,-0.00013727,0. 00003661,0.00002689,0.00022266,-0.00009767,0.00007764,-0.00021579,-0.0 0036367,-0.00049216,0.00018247,0.00004327,0.00002026,-0.00002379,-0.00 000397,0.00001439,-0.00004618,0.00000706,-0.00001755,-0.00019635,-0.00 001098,0.00000215,-0.00004115,-0.00004279,-0.00000955,-0.00001578,0.00 581696,-0.00935685,-0.31344167,-0.00665375,0.01058851,0.34001120,-0.01 753426,-0.00675102,-0.00791989,0.00084302,0.00012795,-0.00064593,0.000 14527,-0.00032502,-0.00011274,0.00007730,-0.00011076,0.00052277,0.0003 4745,0.00030111,0.00006456,-0.00012822,-0.00001781,-0.00045474,-0.0002 2860,-0.00034656,0.00050647,0.00010958,0.00002641,-0.00009440,-0.00001 593,0.00001573,-0.00000554,0.00000371,0.00000086,-0.00005146,-0.000006 49,0.00000007,0.00002364,0.00006153,0.00032357,0.00000211,-0.27313951, -0.03525249,-0.08518179,0.00281114,0.00035386,0.00059987,0.29748599,0. 02171342,0.00508034,0.00992009,-0.00062855,0.00011979,0.00050771,0.000 34831,0.00024937,-0.00019796,-0.00007808,-0.00006430,-0.00015358,-0.00 014338,-0.00012177,-0.00002128,0.00007196,0.00001244,0.00021804,-0.000 03491,-0.00000109,-0.00010958,0.00002066,-0.00000697,0.00001559,0.0000 0109,-0.00000762,0.00000450,-0.00000293,0.00000127,0.00006933,-0.00000 143,0.00002367,-0.00002096,0.00000801,-0.00028494,-0.00015295,-0.03865 764,-0.05316126,-0.01625080,-0.00049550,-0.00122147,-0.00005914,0.0391 6520,0.05470006,0.00830044,0.00343439,0.00105075,0.00021302,0.00026526 ,0.00031738,0.00009255,-0.00005918,-0.00019852,-0.00004273,-0.00002117 ,-0.00016702,-0.00004654,-0.00004922,-0.00003698,0.00005245,-0.0000189 6,0.00005319,0.00011750,-0.00005077,-0.00000453,-0.00005822,0.00000181 ,0.00004304,-0.00000928,0.00000856,0.00000213,-0.00000305,0.00000261,0 .00004822,-0.00000352,0.00000776,-0.00000448,0.00005366,-0.00017845,0. 00002511,-0.08792457,-0.01590673,-0.08165664,-0.02955350,-0.00473486,- 0.00862079,0.09514084,0.01781625,0.08361721,0.00720708,0.01630763,-0.0 0819692,0.00011077,-0.00039158,-0.00032291,-0.00018236,-0.00008676,0.0 0002263,0.00004423,0.00006421,-0.00014994,-0.00009375,-0.00004360,0.00 001343,-0.00005846,-0.00000875,0.00006394,0.00027159,0.00019505,0.0000 8059,-0.00013210,0.00004292,0.00007853,0.00001642,-0.00000610,0.000014 71,0.00000236,-0.00000246,-0.00005477,-0.00000178,-0.00000682,0.000000 98,0.00004911,0.00004670,0.00001995,-0.07912154,-0.08205971,0.03505741 ,-0.00097259,0.00054455,-0.00014964,-0.00891710,-0.02606649,0.01161034 ,0.08279461,-0.01214132,-0.01996372,0.01012037,0.00029841,0.00093518,0 .00072851,-0.00039023,-0.00009193,-0.00046797,-0.00004599,-0.00013817, 0.00042762,0.00037018,0.00019108,-0.00008009,-0.00004236,0.00006812,-0 .00046875,-0.00018794,0.00020756,-0.00003316,0.00026049,-0.00009382,-0 .00003587,-0.00000626,-0.00000459,-0.00002476,-0.00000220,0.00000974,0 .00006606,0.00000869,-0.00001654,0.00000595,0.00005669,0.00010639,0.00 008256,-0.07843444,-0.24642590,0.08127908,0.00127405,0.00280489,-0.000 68576,-0.00110059,-0.00280730,0.00071661,0.08672181,0.26875380,-0.0050 8660,-0.00767106,0.00135485,-0.00035833,-0.00015059,0.00034523,-0.0000 2847,-0.00012988,0.00003745,0.00001278,-0.00003171,-0.00000329,0.00002 216,0.00000311,-0.00003696,0.00004364,0.00002689,-0.00011837,0.0000232 2,-0.00003377,-0.00010125,0.00008551,-0.00004502,0.00004022,-0.0000034 8,0.00000316,-0.00000265,0.00000105,0.00000480,0.00004377,-0.00000344, 0.00000869,0.00000073,0.00004626,0.00005509,0.00005108,0.03509860,0.08 386193,-0.08250972,0.01100769,0.02781282,-0.00897621,-0.00319473,-0.01 104552,0.00357447,-0.03856086,-0.09039384,0.08482223,-0.09787982,-0.00 254434,0.01221051,0.00085824,-0.00782922,0.00887698,-0.00174216,-0.000 66154,-0.00184418,0.00046207,0.00094253,0.00023464,0.00015275,-0.00001 658,-0.00010843,0.00005126,0.00032711,-0.00003777,0.00075133,-0.000117 49,0.00063133,0.00021319,0.00026150,-0.00045671,-0.00003895,0.00006454 ,0.00002198,0.00012128,0.00000241,-0.00016273,-0.00005940,0.00003947,0 .00004411,0.00148628,0.00074089,0.00015494,0.01088388,0.02162436,-0.00 919118,0.00043906,-0.00066715,-0.00072303,0.00172698,-0.00131324,-0.00 009193,-0.00277216,0.00477988,0.00150193,0.35662213,-0.02615521,-0.123 68439,0.03764159,-0.00867160,-0.00981242,0.01315364,-0.00282839,-0.000 23134,-0.00165352,0.00008657,0.00062993,0.00090309,0.00047798,0.000126 11,-0.00061855,-0.00099974,-0.00031913,0.00013345,0.00168803,0.0006383 2,0.00360041,0.00027421,-0.00005741,-0.00034777,-0.00002733,0.00002193 ,0.00039313,0.00005162,0.00007662,0.00055985,0.00009511,-0.00006032,0. 00026042,0.00115896,-0.00014759,-0.00029219,-0.00787457,-0.04198674,0. 01572166,-0.00185320,0.00227603,0.00088723,-0.00075286,0.00130131,0.00 054654,0.00443744,-0.00453382,-0.00180848,-0.03582024,0.34963277,0.022 70483,0.03833814,-0.09285046,0.01788719,0.03792303,-0.02249638,-0.0001 7114,0.00015876,-0.00038120,0.00093971,0.00022270,0.00005823,0.0004348 7,0.00045416,0.00081205,0.00246752,-0.00040177,-0.00139681,-0.00416470 ,-0.00124065,-0.00568498,-0.00009152,0.00079050,0.00010322,0.00016956, -0.00024458,-0.00067632,-0.00002398,-0.00002191,-0.00090997,-0.0001443 7,0.00005630,-0.00007605,0.00061989,0.00068655,-0.00124893,-0.00153440 ,-0.00002961,0.00394284,-0.00087131,0.00036227,0.00160117,0.00041069,- 0.00041046,0.00024164,0.00039005,-0.00050774,0.00080021,-0.02410262,-0 .08820004,0.15786980,0.01394598,0.02244113,-0.00876354,-0.00169307,-0. 00351835,-0.00030266,0.00025653,0.00045820,-0.00001015,-0.00013019,-0. 00006168,-0.00000549,-0.00026240,-0.00018675,-0.00023801,-0.00055148,0 .00011869,0.00061011,0.00040316,0.00037732,0.00115087,-0.00000130,-0.0 0035656,0.00007173,-0.00002896,0.00000279,0.00018525,-0.00003300,0.000 02215,0.00037393,0.00009241,-0.00005514,0.00008379,-0.00042852,-0.0002 1707,-0.00050959,-0.00159815,-0.00383063,-0.00001236,0.00013962,0.0002 0682,0.00013314,-0.00043341,0.00029850,-0.00001482,0.00073652,-0.00142 208,-0.00011761,-0.15593383,0.06747912,-0.00255148,0.38700948,0.017377 61,-0.05323697,0.01200110,0.00114674,0.00237446,0.00087714,-0.00033285 ,-0.00077712,-0.00035447,0.00031599,-0.00002208,-0.00040653,-0.0000170 8,0.00006274,0.00012023,0.00039834,-0.00006563,-0.00024858,0.00008137, -0.00016378,-0.00086055,-0.00000233,0.00009474,0.00006325,0.00003402,- 0.00000746,-0.00011003,0.00002577,-0.00002315,-0.00029776,-0.00008168, 0.00004284,-0.00007999,0.00028410,0.00048956,0.00048297,-0.00311475,-0 .00374215,0.00272723,-0.00009637,-0.00004394,-0.00016499,0.00017460,0. 00037545,0.00015596,0.00104934,-0.00041403,-0.00050533,0.03446289,-0.1 1030693,0.00939421,0.01745321,0.57501234,-0.01389676,0.01996557,-0.002 65677,-0.00004077,0.00228013,-0.00010159,0.00002342,0.00012862,-0.0004 8215,-0.00004163,-0.00015470,-0.00012220,-0.00005102,0.00001196,-0.000 29438,0.00005996,0.00002160,0.00008629,0.00024973,0.00001733,-0.000323 35,-0.00009509,-0.00010775,0.00019421,-0.00001311,0.00000533,-0.000004 00,-0.00000486,-0.00002333,0.00014057,-0.00002922,0.00003002,-0.000027 06,-0.00027663,0.00020241,-0.00004523,0.00052433,-0.00011929,-0.000628 80,0.00006423,0.00009530,0.00026822,-0.00013885,0.00013183,-0.00010208 ,-0.00015605,-0.00016526,0.00077587,0.01070452,0.00920744,-0.06888373, -0.03973569,-0.03538169,0.60957260,-0.03466127,0.02660611,-0.01154068, 0.00148045,0.00029921,-0.00003475,-0.00025915,-0.00032280,0.00037327,0 .00003771,0.00012062,0.00025768,0.00009987,0.00005098,-0.00020146,0.00 009308,0.00032276,0.00017506,-0.00017902,-0.00004236,0.00039486,0.0005 8162,-0.00009191,-0.00036242,0.00001027,-0.00007618,0.00008355,-0.0000 0421,0.00002278,0.00032559,-0.00000709,0.00004346,0.00007528,0.0000151 9,0.00004245,0.00002851,-0.00477964,-0.00220246,-0.00223067,-0.0000554 5,-0.00002134,0.00020722,-0.00048266,0.00116097,0.00057124,0.00042470, -0.00005803,-0.00011804,-0.05362604,0.00568865,-0.01122433,-0.11373958 ,-0.03999036,-0.01551748,0.57416075,0.03669431,0.00940712,0.00756822,- 0.00486091,-0.00189688,-0.00027901,0.00078014,0.00026767,-0.00141169,- 0.00031559,-0.00052941,-0.00061728,-0.00024023,-0.00015230,0.00041965, -0.00019032,-0.00017501,-0.00004909,0.00040491,0.00021827,-0.00024347, -0.00052881,-0.00029668,0.00066683,-0.00001308,0.00010290,-0.00009856, -0.00000036,-0.00005170,-0.00046813,-0.00001678,-0.00002729,-0.0002201 3,-0.00026888,0.00004150,-0.00001719,-0.00227818,-0.00001097,0.0005938 4,0.00022348,0.00003235,-0.00018924,-0.00098536,0.00057407,0.00000330, 0.00001466,-0.00037814,0.00000723,0.00271260,-0.00571218,0.00831954,-0 .05428282,-0.10515629,-0.01951605,-0.02451627,0.38202301,-0.01461538,0 .01302864,-0.01226315,-0.00158743,-0.00071418,-0.00060409,-0.00005255, -0.00041497,-0.00068663,-0.00028144,-0.00000724,0.00049646,0.00024092, 0.00019840,-0.00029090,0.00009353,-0.00003499,-0.00020006,-0.00021637, -0.00024154,-0.00010000,0.00000400,0.00041110,-0.00022262,-0.00001226, -0.00001292,0.00001338,0.00001191,0.00002039,0.00028393,-0.00000071,0. 00003148,0.00000989,0.00013669,-0.00008398,0.00007781,0.00251874,0.000 08025,0.00036769,-0.00011078,0.00002423,0.00013695,0.00097538,-0.00046 476,0.00028021,-0.00019675,0.00024062,-0.00009494,-0.00205953,0.005071 11,0.00272904,-0.01059828,-0.01495955,-0.08948498,-0.00390285,0.036673 00,0.59512445,-0.12201523,-0.02131072,-0.03611662,-0.01598743,-0.00662 127,-0.01468482,0.00147237,0.00129202,-0.00449418,-0.00092646,-0.00088 542,0.00014668,0.00044345,0.00053444,0.00072252,0.00098611,-0.00015415 ,-0.00098203,-0.00164228,-0.00301275,0.00291464,0.00072947,0.00158129, 0.00029572,-0.00001782,0.00006024,-0.00027633,0.00008538,0.00006391,-0 .00048945,0.00001696,-0.00004926,-0.00044844,0.00016356,0.00025424,0.0 0041451,-0.03684204,0.00208696,-0.01284167,0.00180333,-0.00222317,-0.0 0060155,-0.00261435,0.00445264,0.00145077,0.00094204,-0.00063914,-0.00 051307,-0.04313314,-0.05295934,0.00133771,-0.00494094,-0.00305470,0.00 285231,-0.08938604,0.04181029,-0.02810215,0.32445496,0.00025667,-0.094 70170,0.00318159,-0.00572894,0.00488566,-0.00604489,-0.00031302,0.0012 2788,0.00052261,0.00068192,-0.00003176,-0.00020631,-0.00029686,-0.0001 7756,-0.00010499,0.00082079,0.00032196,0.00031759,-0.00092876,-0.00046 814,0.00136313,0.00122649,0.00058419,-0.00027937,-0.00000059,-0.000042 31,0.00002415,0.00004090,0.00009197,0.00023385,0.00009593,-0.00012491, 0.00005895,0.00021461,0.00003659,0.00023883,0.02931672,0.00579725,0.01 158000,-0.00103191,0.00105343,0.00088643,0.00451253,-0.00424156,-0.001 74131,-0.00094175,0.00205379,0.00011328,-0.02894490,-0.02518690,-0.004 63893,-0.00785357,-0.04788357,0.01275148,0.01102780,-0.16073805,0.0243 3733,-0.01376227,0.34783572,-0.04174635,-0.00622836,-0.08252953,-0.039 96375,-0.00719869,-0.01906206,0.00258234,0.00314677,-0.00557806,-0.000 81434,-0.00222546,-0.00138952,-0.00058866,-0.00031973,0.00086106,-0.00 081190,-0.00079384,0.00018918,0.00021512,0.00074957,-0.00146635,-0.001 31068,-0.00079208,-0.00184581,-0.00001035,0.00018004,-0.00007669,0.000 00523,-0.00003438,-0.00095853,0.00015174,-0.00025252,-0.00066633,-0.00 061651,0.00025492,0.00017040,-0.00239216,0.00066808,0.00352496,-0.0003 7774,0.00103248,0.00185746,-0.00026808,0.00002764,0.00153812,0.0003621 1,-0.00075411,0.00001378,0.00547094,0.00013201,0.01305030,0.00473816,0 .00583898,0.00097237,-0.02140252,0.03004012,-0.06853458,0.11126914,-0. 05279694,0.15210678,0.00033871,0.00069064,0.00289923,-0.00007975,-0.00 005901,0.00012681,-0.00005319,-0.00002249,-0.00020882,-0.00001347,-0.0 0003208,0.00003468,0.00004477,0.00004749,-0.00000559,0.00004200,-0.000 05878,-0.00017265,0.00003011,-0.00009546,-0.00013508,-0.00009409,0.000 13630,0.00002390,-0.00000519,0.00002370,-0.00003434,0.00000706,-0.0000 0353,-0.00005633,-0.00000356,-0.00000581,-0.00002143,0.00003109,0.0000 4439,0.00006922,-0.00089758,0.00002225,-0.00058427,0.00007571,-0.00008 229,-0.00006611,-0.00017691,0.00025458,0.00005083,0.00003914,0.0000243 0,0.00001936,-0.00307490,-0.00045502,-0.00144164,-0.01482993,0.0040511 7,0.01325131,-0.21437078,0.03701112,0.11232726,-0.00914380,0.01004702, -0.00027739,0.23527220,-0.00212776,-0.00547563,-0.00369456,0.00013407, 0.00024738,-0.00004890,-0.00009862,-0.00007893,0.00014634,0.00002009,0 .00002659,0.00002914,0.00002603,0.00000108,0.00000127,-0.00001930,-0.0 0001370,0.00001149,0.00003548,0.00016354,0.00004503,0.00009993,-0.0001 4626,-0.00003837,0.00000533,-0.00000731,0.00002833,-0.00000335,-0.0000 0086,0.00002304,-0.00000407,0.00000736,0.00002077,0.00003334,0.0000029 0,0.00002374,0.00174249,0.00045663,0.00074808,-0.00013612,0.00007126,0 .00007586,0.00048942,-0.00043449,-0.00003991,-0.00010816,0.00012991,0. 00000506,-0.00446232,-0.00018187,-0.00104872,-0.01563673,0.00752038,0. 01109166,0.03423821,-0.05470921,-0.02740483,0.03230162,-0.01777749,-0. 00619713,-0.04847267,0.06753057,-0.00154359,0.00099273,0.00050663,0.00 021661,-0.00012599,0.00005038,-0.00002887,-0.00006133,-0.00003638,0.00 000399,0.00002481,0.00004464,0.00000807,0.00001821,-0.00007420,0.00005 688,-0.00000100,-0.00002901,0.00002973,-0.00008092,0.00004971,0.000060 65,0.00015178,0.00003597,0.00000390,-0.00000973,0.00000632,-0.00000198 ,0.00001019,0.00005507,-0.00000308,0.00001083,0.00000508,0.00000772,0. 00001280,0.00000097,-0.00050887,-0.00009303,-0.00029867,-0.00000546,-0 .00000250,-0.00000803,-0.00014364,0.00013758,0.00001239,0.00003027,-0. 00001557,0.00001813,-0.00201070,0.00066079,-0.00013504,-0.00607139,0.0 0002710,0.00339670,0.11846641,-0.02830637,-0.13591284,-0.01246769,0.00 259129,0.01102115,-0.12134516,0.02941713,0.13672094,0.00040465,0.00123 238,-0.00152687,-0.00049668,-0.00004540,0.00009646,-0.00000271,0.00002 745,-0.00022011,-0.00002425,-0.00005041,0.00002661,0.00002180,0.000024 67,0.00001676,-0.00000284,-0.00003842,-0.00009143,0.00000120,-0.000066 78,-0.00005359,-0.00005797,0.00004743,0.00005828,-0.00000095,0.0000114 4,-0.00001850,0.00000332,-0.00000288,-0.00004634,0.00000057,-0.0000060 1,-0.00001827,0.00001931,-0.00000223,0.00001294,-0.00019573,-0.0000862 5,-0.00028124,-0.00006184,0.00008515,0.00003625,-0.00006668,0.00008517 ,0.00009337,0.00001829,0.00000156,0.00004056,-0.00077915,0.00056986,0. 00094321,-0.00250480,-0.00376011,-0.02314901,-0.06629223,-0.00722991,- 0.04966034,-0.00474894,0.00682106,-0.01536610,0.00726081,0.00235344,0. 02572387,0.06885385,-0.00521188,-0.00526421,0.00330237,0.00139659,0.00 047363,0.00019061,-0.00018612,0.00000593,0.00045679,0.00010172,0.00015 191,0.00007145,0.00001396,-0.00000295,-0.00002304,0.00003063,0.0000229 1,0.00002438,-0.00001547,0.00004924,0.00003772,0.00007402,0.00002355,- 0.00014259,-0.00000246,-0.00000625,0.00001764,-0.00000119,0.00000853,0 .00005482,0.00001111,-0.00000650,0.00005769,0.00007150,-0.00002509,0.0 0000650,0.00029971,0.00025867,0.00025227,0.00005841,-0.00004975,-0.000 05288,0.00010943,-0.00013052,-0.00012075,-0.00002789,0.00006065,0.0000 0328,-0.00115765,0.00242980,-0.00079782,-0.00295842,-0.00426379,-0.021 34774,-0.01014807,-0.04629505,-0.03054331,0.02098671,-0.00956867,0.034 37145,-0.00218141,0.00252647,-0.00549151,0.00175729,0.06061589,0.00343 428,0.00104908,-0.00043948,-0.00036658,-0.00016403,-0.00003013,0.00012 604,0.00002043,-0.00014813,-0.00002382,-0.00003302,-0.00008845,-0.0000 2739,-0.00001605,0.00014298,-0.00002831,-0.00000698,0.00000441,-0.0000 3302,0.00001022,-0.00000485,-0.00004414,-0.00008353,0.00009132,0.00000 663,-0.00000146,-0.00001362,0.00000117,-0.00000784,-0.00011128,-0.0000 0613,0.00000057,-0.00002444,0.00000095,-0.00000084,0.00000677,-0.00016 887,-0.00010446,-0.00019402,0.00000700,-0.00000495,0.00000800,-0.00008 505,0.00005686,0.00001812,0.00002015,-0.00002312,0.00000252,-0.0003313 1,0.00027424,0.00028641,0.00085290,-0.00176148,-0.00161146,-0.05358157 ,-0.02642290,-0.29370272,-0.00926149,0.01087250,-0.00379422,-0.0031828 5,-0.00346853,-0.01699557,0.06363534,0.02027406,0.31395453,-0.00260138 ,-0.00295111,0.00314878,0.00062102,0.00041909,-0.00031020,0.00016394,- 0.00005125,0.00006287,0.00003863,-0.00001504,-0.00016985,-0.00006673,- 0.00002835,-0.00002126,0.00003084,0.00005188,0.00007273,-0.00006887,-0 .00008016,-0.00034180,0.00000145,-0.00001900,-0.00001314,-0.00000102,0 .00000161,-0.00002881,-0.00000331,-0.00000815,-0.00001928,-0.00000958, 0.00000737,-0.00002707,-0.00017248,0.00011981,0.00009970,0.00030948,0. 00078825,-0.00051151,0.00004244,-0.00019902,-0.00014671,0.00005378,-0. 00008432,0.00002903,-0.00014074,0.00035243,-0.00011284,-0.01538626,0.0 2702761,0.02220192,-0.04911264,0.01028154,0.02342169,0.00085338,-0.012 35908,-0.02260429,0.00097149,-0.00094729,0.00006302,0.00128333,0.00040 817,-0.00015241,-0.00266182,-0.00345329,-0.00065796,0.06415303,0.00164 726,0.00251420,-0.00372964,-0.00030076,-0.00003586,0.00016492,0.000192 36,0.00023218,0.00012981,-0.00007262,0.00004658,0.00020907,0.00012080, 0.00005365,0.00012509,-0.00008112,-0.00007716,-0.00007499,-0.00023608, -0.00011607,0.00042682,0.00003523,-0.00001620,-0.00006206,-0.00000370, 0.00000114,0.00001409,-0.00000240,-0.00000340,-0.00005463,0.00000866,- 0.00001052,0.00000586,0.00003840,-0.00010204,-0.00007586,-0.00001165,- 0.00062933,0.00052951,-0.00010129,0.00014795,0.00016879,0.00002127,0.0 0002594,-0.00002860,0.00011409,-0.00025544,0.00006969,0.01505829,-0.01 639346,-0.01346348,0.01009453,-0.11354115,-0.10007576,0.00038282,-0.00 811427,-0.01902913,-0.00084482,-0.00031933,0.00077719,0.00030022,0.001 31394,0.00056256,-0.00219066,-0.00197217,-0.00006519,-0.02104687,0.125 19227,0.00058808,0.00116176,0.00034847,-0.00038508,-0.00015022,-0.0005 0358,-0.00018416,0.00035115,0.00000707,-0.00000514,-0.00000156,0.00012 502,0.00006419,-0.00001358,-0.00006102,-0.00014029,0.00003877,0.000010 94,-0.00011217,-0.00002743,0.00019919,0.00003590,-0.00004755,-0.000033 30,-0.00001417,0.00001231,0.00001737,-0.00000543,0.00001082,0.00003863 ,0.00001573,-0.00001441,0.00002299,-0.00003322,-0.00009801,0.00000900, -0.00001038,-0.00006416,0.00002283,-0.00002569,0.00004965,0.00001403,0 .00002368,-0.00000567,-0.00000597,0.00003901,-0.00002622,-0.00005769,0 .00419069,0.00005919,0.01115768,0.02477932,-0.10422544,-0.23860798,-0. 00030560,-0.00113174,-0.00354497,-0.00011271,-0.00034262,-0.00018067,- 0.00060095,0.00008493,0.00115674,-0.00060286,-0.00064628,0.00134743,-0 .02951157,0.11714878,0.24876433,-0.00774568,-0.00043878,-0.00184246,0. 00049264,0.00049377,0.00026159,0.00002070,-0.00006920,-0.00003863,-0.0 0000447,0.00001323,0.00001178,0.00000747,0.00001113,-0.00000646,0.0001 1701,0.00003885,-0.00002917,-0.00004417,-0.00013871,-0.00026655,0.0000 1852,0.00006292,-0.00004106,-0.00000353,0.00000238,-0.00002996,0.00000 153,0.00000095,-0.00000162,-0.00000326,0.00000330,-0.00000862,0.000023 50,0.00003502,0.00004505,0.00077785,0.00093703,-0.00045515,-0.00003189 ,0.00000869,0.00006331,0.00007838,-0.00007406,-0.00002785,-0.00026427, 0.00032208,0.00019472,0.00065737,0.02936234,-0.02418569,-0.05636149,-0 .03668643,0.04199467,0.00008614,-0.01156493,0.01769271,-0.00067066,-0. 00431259,0.00108873,-0.00168177,-0.00081852,-0.00032526,0.00131279,0.0 0043277,-0.00028597,0.00170201,-0.00312196,0.00231281,0.06151527,0.002 32753,-0.00066416,0.00032152,-0.00018361,-0.00030547,-0.00023431,-0.00 003258,0.00009566,0.00006090,-0.00001302,0.00003926,0.00011413,0.00005 120,0.00000820,-0.00002304,-0.00007455,-0.00000087,-0.00000956,-0.0000 9377,0.00003257,0.00030185,0.00003883,-0.00000001,-0.00004778,-0.00000 208,-0.00000273,0.00002118,-0.00000023,0.00000445,0.00004440,0.0000063 5,-0.00000079,0.00001846,0.00001211,-0.00004577,-0.00004718,-0.0003274 9,-0.00067969,0.00053321,-0.00000545,-0.00000102,-0.00003384,0.0000204 7,0.00001960,-0.00000915,0.00021169,-0.00019771,-0.00015985,0.00251819 ,-0.01851834,0.01429955,-0.02857266,-0.14632447,0.12095089,-0.00253703 ,-0.00842347,0.01379484,0.00009266,-0.00262651,0.00037400,-0.00118462, -0.00117226,-0.00042985,0.00046215,0.00095778,-0.00039357,0.00178516,0 .01205853,-0.01212247,0.02550074,0.16574722,-0.00165180,-0.00255570,0. 00025644,-0.00001076,0.00003920,-0.00000458,0.00007946,0.00017851,0.00 001909,-0.00000484,0.00002257,0.00006335,0.00005790,0.00002152,0.00013 087,-0.00004196,0.00000482,-0.00007667,-0.00016789,-0.00013132,0.00012 445,0.00002358,-0.00001187,-0.00001644,-0.00000108,0.00000486,-0.00001 101,0.00000100,-0.00000709,-0.00009378,-0.00000139,-0.00000277,-0.0000 1383,0.00004038,0.00000795,0.00000149,0.00010121,0.00004195,0.00000238 ,-0.00000479,0.00000402,0.00000545,0.00002683,-0.00001277,-0.00002496, -0.00001626,0.00001486,0.00002053,-0.00292244,0.00371474,0.00208728,0. 03595189,0.12766822,-0.21203106,-0.00053631,-0.00532088,0.00612268,-0. 00001179,-0.00291763,0.00077679,-0.00066997,0.00018906,0.00040892,0.00 035101,0.00004489,0.00129589,0.00552894,0.01632715,-0.02024653,-0.0361 2093,-0.13732430,0.22120327\\0.00000353,0.00001217,-0.00000183,0.00001 406,0.00000717,-0.00000210,-0.00000515,-0.00000520,-0.00001402,-0.0000 0706,-0.00000517,0.00001631,0.00001652,0.00000922,-0.00000095,-0.00000 858,-0.00000740,-0.00001497,-0.00000819,-0.00000352,0.00001506,0.00000 055,0.00000058,-0.00000120,0.00000089,0.00000032,0.00000111,0.,-0.0000 0270,0.00000035,0.00000193,-0.00000256,-0.00000128,0.00000132,-0.00000 181,0.00000149,-0.00000227,-0.00000030,-0.00000133,-0.00000192,0.00000 067,-0.00000068,-0.00000186,-0.00000040,-0.00000090,-0.00000197,0.0000 0045,-0.00000136,-0.00000009,-0.00000522,0.00000099,0.00000032,0.00000 247,0.00000376,0.00000251,-0.00000413,0.00000129,-0.00000722,0.0000003 4,-0.00000346,-0.00000041,0.00000280,0.00000073,-0.00000077,0.00000141 ,0.00000126,0.00000227,0.00000022,0.00000043,0.00000160,0.00000060,0.0 0000130\\\@ The archive entry for this job was punched. THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 2 hours 5 minutes 17.5 seconds. Elapsed time: 0 days 2 hours 5 minutes 50.7 seconds. File lengths (MBytes): RWF= 439 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 8 14:34:22 2024.