Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/409785/Gau-92268.inp" -scrdir="/scratch/webmo-1704971/409785/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 92269. 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 24-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------------------------------------------ #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetrahydrofuran) ------------------------------------------------------------------ 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=20,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=20,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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; ---------------------------------------- C10H11Br Wittig prod Z isomer conf 2 THF ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 Br 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 C 2 B13 1 A12 3 D11 0 C 14 B14 2 A13 1 D12 0 H 15 B15 14 A14 2 D13 0 H 15 B16 14 A15 2 D14 0 H 15 B17 14 A16 2 D15 0 H 14 B18 15 A17 16 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.51023 B2 1.49218 B3 1.3989 B4 1.38729 B5 1.38629 B6 1.39169 B7 1.39901 B8 1.08334 B9 1.08357 B10 1.08138 B11 1.92143 B12 1.08153 B13 1.33716 B14 1.49934 B15 1.09466 B16 1.09534 B17 1.08937 B18 1.08802 B19 1.09094 B20 1.0942 B21 1.0945 A1 115.59952 A2 120.57383 A3 119.9928 A4 121.7 A5 118.36506 A6 118.46739 A7 119.64596 A8 119.3535 A9 120.70745 A10 119.04369 A11 119.81155 A12 121.30992 A13 128.06608 A14 110.22253 A15 111.10688 A16 112.72154 A17 115.03676 A18 111.18733 A19 111.4444 A20 110.96511 D1 -117.88681 D2 178.98888 D3 -0.09222 D4 -0.21272 D5 0.65973 D6 -179.96739 D7 179.85005 D8 179.93802 D9 -179.95754 D10 -178.78521 D11 -179.72109 D12 -177.65779 D13 126.06787 D14 -116.22705 D15 5.17786 D16 -52.33356 D17 -179.95612 D18 -59.34282 D19 59.23263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5102 estimate D2E/DX2 ! ! R2 R(1,20) 1.0909 estimate D2E/DX2 ! ! R3 R(1,21) 1.0942 estimate D2E/DX2 ! ! R4 R(1,22) 1.0945 estimate D2E/DX2 ! ! R5 R(2,3) 1.4922 estimate D2E/DX2 ! ! R6 R(2,14) 1.3372 estimate D2E/DX2 ! ! R7 R(3,4) 1.3989 estimate D2E/DX2 ! ! R8 R(3,8) 1.399 estimate D2E/DX2 ! ! R9 R(4,5) 1.3873 estimate D2E/DX2 ! ! R10 R(4,13) 1.0815 estimate D2E/DX2 ! ! R11 R(5,6) 1.3863 estimate D2E/DX2 ! ! R12 R(5,12) 1.9214 estimate D2E/DX2 ! ! R13 R(6,7) 1.3917 estimate D2E/DX2 ! ! R14 R(6,11) 1.0814 estimate D2E/DX2 ! ! R15 R(7,8) 1.389 estimate D2E/DX2 ! ! R16 R(7,10) 1.0836 estimate D2E/DX2 ! ! R17 R(8,9) 1.0833 estimate D2E/DX2 ! ! R18 R(14,15) 1.4993 estimate D2E/DX2 ! ! R19 R(14,19) 1.088 estimate D2E/DX2 ! ! R20 R(15,16) 1.0947 estimate D2E/DX2 ! ! R21 R(15,17) 1.0953 estimate D2E/DX2 ! ! R22 R(15,18) 1.0894 estimate D2E/DX2 ! ! A1 A(2,1,20) 111.1873 estimate D2E/DX2 ! ! A2 A(2,1,21) 111.4444 estimate D2E/DX2 ! ! A3 A(2,1,22) 110.9651 estimate D2E/DX2 ! ! A4 A(20,1,21) 108.048 estimate D2E/DX2 ! ! A5 A(20,1,22) 108.4608 estimate D2E/DX2 ! ! A6 A(21,1,22) 106.554 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.5995 estimate D2E/DX2 ! ! A8 A(1,2,14) 121.3099 estimate D2E/DX2 ! ! A9 A(3,2,14) 123.0899 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.5738 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.9373 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.4674 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.9928 estimate D2E/DX2 ! ! A14 A(3,4,13) 119.8115 estimate D2E/DX2 ! ! A15 A(5,4,13) 120.1933 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.7 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.0437 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.2562 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.3651 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.7074 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.9273 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.6945 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.3535 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.9519 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.7744 estimate D2E/DX2 ! ! A26 A(3,8,9) 119.646 estimate D2E/DX2 ! ! A27 A(7,8,9) 119.5726 estimate D2E/DX2 ! ! A28 A(2,14,15) 128.0661 estimate D2E/DX2 ! ! A29 A(2,14,19) 116.8793 estimate D2E/DX2 ! ! A30 A(15,14,19) 115.0368 estimate D2E/DX2 ! ! A31 A(14,15,16) 110.2225 estimate D2E/DX2 ! ! A32 A(14,15,17) 111.1069 estimate D2E/DX2 ! ! A33 A(14,15,18) 112.7215 estimate D2E/DX2 ! ! A34 A(16,15,17) 106.4104 estimate D2E/DX2 ! ! A35 A(16,15,18) 108.11 estimate D2E/DX2 ! ! A36 A(17,15,18) 108.0173 estimate D2E/DX2 ! ! D1 D(20,1,2,3) -179.9561 estimate D2E/DX2 ! ! D2 D(20,1,2,14) 0.3228 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -59.3428 estimate D2E/DX2 ! ! D4 D(21,1,2,14) 120.9361 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 59.2326 estimate D2E/DX2 ! ! D6 D(22,1,2,14) -120.4885 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -117.8868 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 60.4007 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 61.8288 estimate D2E/DX2 ! ! D10 D(14,2,3,8) -119.8837 estimate D2E/DX2 ! ! D11 D(1,2,14,15) -177.6578 estimate D2E/DX2 ! ! D12 D(1,2,14,19) 0.7184 estimate D2E/DX2 ! ! D13 D(3,2,14,15) 2.6424 estimate D2E/DX2 ! ! D14 D(3,2,14,19) -178.9814 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 178.9889 estimate D2E/DX2 ! ! D16 D(2,3,4,13) -0.4561 estimate D2E/DX2 ! ! D17 D(8,3,4,5) 0.6597 estimate D2E/DX2 ! ! D18 D(8,3,4,13) -178.7852 estimate D2E/DX2 ! ! D19 D(2,3,8,7) -179.26 estimate D2E/DX2 ! ! D20 D(2,3,8,9) 1.7098 estimate D2E/DX2 ! ! D21 D(4,3,8,7) -0.9371 estimate D2E/DX2 ! ! D22 D(4,3,8,9) -179.9674 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0922 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9575 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 179.3506 estimate D2E/DX2 ! ! D26 D(13,4,5,12) -0.5147 estimate D2E/DX2 ! ! D27 D(4,5,6,7) -0.2127 estimate D2E/DX2 ! ! D28 D(4,5,6,11) 179.938 estimate D2E/DX2 ! ! D29 D(12,5,6,7) 179.6523 estimate D2E/DX2 ! ! D30 D(12,5,6,11) -0.1969 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -0.0634 estimate D2E/DX2 ! ! D32 D(5,6,7,10) 179.85 estimate D2E/DX2 ! ! D33 D(11,6,7,8) 179.7855 estimate D2E/DX2 ! ! D34 D(11,6,7,10) -0.301 estimate D2E/DX2 ! ! D35 D(6,7,8,3) 0.6477 estimate D2E/DX2 ! ! D36 D(6,7,8,9) 179.6786 estimate D2E/DX2 ! ! D37 D(10,7,8,3) -179.2653 estimate D2E/DX2 ! ! D38 D(10,7,8,9) -0.2343 estimate D2E/DX2 ! ! D39 D(2,14,15,16) 126.0679 estimate D2E/DX2 ! ! D40 D(2,14,15,17) -116.2271 estimate D2E/DX2 ! ! D41 D(2,14,15,18) 5.1779 estimate D2E/DX2 ! ! D42 D(19,14,15,16) -52.3336 estimate D2E/DX2 ! ! D43 D(19,14,15,17) 65.3715 estimate D2E/DX2 ! ! D44 D(19,14,15,18) -173.2236 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 112 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.510227 3 6 0 1.345703 0.000000 2.154966 4 6 0 1.743997 -1.064553 2.970449 5 6 0 3.005815 -1.062120 3.546971 6 6 0 3.900539 -0.024208 3.337216 7 6 0 3.507924 1.032379 2.520959 8 6 0 2.250427 1.043380 1.931207 9 1 0 1.961685 1.877587 1.303231 10 1 0 4.193746 1.853279 2.348069 11 1 0 4.879914 -0.038295 3.795486 12 35 0 3.525069 -2.538745 4.661345 13 1 0 1.069164 -1.892105 3.142090 14 6 0 -1.142411 -0.005561 2.205103 15 6 0 -1.319545 0.041819 3.693189 16 1 0 -1.986226 0.865121 3.968869 17 1 0 -1.790490 -0.875063 4.063749 18 1 0 -0.378251 0.175764 4.224924 19 1 0 -2.066895 -0.022230 1.631655 20 1 0 -1.017193 0.000779 -0.394285 21 1 0 0.519308 0.876105 -0.400037 22 1 0 0.522829 -0.878190 -0.391611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510227 0.000000 3 C 2.540629 1.492182 0.000000 4 C 3.605325 2.511384 1.398901 0.000000 5 C 4.769069 3.783034 2.412830 1.387288 0.000000 6 C 5.133400 4.307282 2.815224 2.422294 1.386286 7 C 4.441461 3.793800 2.423831 2.776797 2.385736 8 C 3.143664 2.516006 1.399012 2.404137 2.759426 9 H 3.011968 2.723305 2.151794 3.388686 3.842714 10 H 5.151269 4.660915 3.403422 3.860359 3.368693 11 H 6.182292 5.388640 3.896590 3.401156 2.149936 12 Br 6.371771 5.366645 4.180526 2.864365 1.921426 13 H 3.820459 2.717748 2.151965 1.081529 2.145559 14 C 2.483468 1.337156 2.488625 3.168370 4.486057 15 C 3.922065 2.551131 3.077568 3.336420 4.466408 16 H 4.521664 3.276957 3.891071 4.316833 5.367749 17 H 4.526107 3.239146 3.774241 3.704566 4.827690 18 H 4.245462 2.746552 2.699562 2.759716 3.666590 19 H 2.633410 2.070578 3.452561 4.171535 5.521068 20 H 1.090937 2.159131 3.475911 4.481131 5.731304 21 H 1.094199 2.164798 2.824629 4.077523 5.051565 22 H 1.094498 2.159063 2.816628 3.581820 4.659558 6 7 8 9 10 6 C 0.000000 7 C 1.391688 0.000000 8 C 2.416500 1.388966 0.000000 9 H 3.393091 2.141983 1.083341 0.000000 10 H 2.142274 1.083569 2.146206 2.464624 0.000000 11 H 1.081382 2.157108 3.399964 4.289288 2.478688 12 Br 2.866565 4.163468 4.680810 5.764120 5.008817 13 H 3.397617 3.858233 3.388022 4.288190 4.941800 14 C 5.168497 4.775217 3.561832 3.740994 5.652459 15 C 5.232623 5.065549 4.105168 4.455156 5.957106 16 H 5.986977 5.684197 4.704580 4.869981 6.464944 17 H 5.799966 5.838811 4.955519 5.410763 6.796947 18 H 4.374478 4.328930 3.594974 4.111908 5.219176 19 H 6.206384 5.742967 4.456964 4.466165 6.574679 20 H 6.173233 5.480833 4.143944 3.908668 6.173018 21 H 5.119604 4.181921 2.908514 2.446332 4.691316 22 H 5.103171 4.587388 3.474552 3.540777 5.333142 11 12 13 14 15 11 H 0.000000 12 Br 2.972805 0.000000 13 H 4.287815 2.959349 0.000000 14 C 6.228867 5.851112 3.054187 0.000000 15 C 6.200820 5.573770 3.122451 1.499341 0.000000 16 H 6.927489 6.514614 4.197769 2.140323 1.094664 17 H 6.728033 5.601796 3.171979 2.151884 1.095343 18 H 5.280013 4.774403 2.746565 2.167140 1.089365 19 H 7.276028 6.839731 3.951293 1.088022 2.193754 20 H 7.234057 7.255392 4.521266 2.602409 4.098847 21 H 6.119920 6.805394 4.529018 3.213316 4.564199 22 H 6.100934 6.107639 3.716659 3.205843 4.574533 16 17 18 19 20 16 H 0.000000 17 H 1.753726 0.000000 18 H 1.768152 1.767663 0.000000 19 H 2.501293 2.592066 3.100929 0.000000 20 H 4.552276 4.608596 4.666471 2.281849 0.000000 21 H 5.036384 5.322325 4.763019 3.409285 1.768351 22 H 5.324310 5.020128 4.820286 3.396019 1.773207 21 22 21 H 0.000000 22 H 1.754319 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.439214 0.551838 1.450661 2 6 0 2.635627 -0.161505 0.389447 3 6 0 1.327306 0.465763 0.040969 4 6 0 0.128803 -0.224214 0.251791 5 6 0 -1.081955 0.378518 -0.056991 6 6 0 -1.145209 1.663179 -0.574131 7 6 0 0.046048 2.353109 -0.778334 8 6 0 1.266790 1.766945 -0.469421 9 1 0 2.183318 2.318587 -0.640577 10 1 0 0.015397 3.357355 -1.184131 11 1 0 -2.097885 2.117185 -0.810083 12 35 0 -2.711633 -0.593616 0.244640 13 1 0 0.149244 -1.223889 0.664024 14 6 0 3.082822 -1.283796 -0.183672 15 6 0 2.439386 -2.083494 -1.276602 16 1 0 3.141267 -2.226330 -2.104400 17 1 0 2.167550 -3.084666 -0.925125 18 1 0 1.541529 -1.609824 -1.671831 19 1 0 4.043575 -1.662164 0.159231 20 1 0 4.378983 0.034165 1.648125 21 1 0 3.673700 1.578183 1.152494 22 1 0 2.877511 0.619891 2.387563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3389405 0.4130761 0.3541589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 802.1032425942 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 389 RedAO= T EigKep= 1.09D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10234227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 1123 935. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 6.11D-15 for 994 959. Error on total polarization charges = 0.01756 SCF Done: E(RB3LYP) = -2961.93455109 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0015 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82372 -62.47796 -56.29774 -56.29394 -56.29384 Alpha occ. eigenvalues -- -10.23726 -10.19678 -10.18945 -10.18920 -10.18787 Alpha occ. eigenvalues -- -10.18353 -10.18314 -10.17154 -10.16644 -10.16382 Alpha occ. eigenvalues -- -8.69641 -6.52726 -6.51509 -6.51479 -2.63768 Alpha occ. eigenvalues -- -2.63411 -2.63395 -2.62422 -2.62420 -0.88787 Alpha occ. eigenvalues -- -0.83057 -0.80432 -0.75952 -0.74115 -0.72701 Alpha occ. eigenvalues -- -0.65505 -0.62747 -0.60914 -0.54583 -0.51146 Alpha occ. eigenvalues -- -0.48418 -0.46185 -0.45323 -0.44457 -0.42767 Alpha occ. eigenvalues -- -0.41788 -0.40779 -0.39937 -0.39200 -0.37837 Alpha occ. eigenvalues -- -0.36814 -0.36020 -0.34013 -0.32277 -0.29960 Alpha occ. eigenvalues -- -0.27545 -0.25752 -0.24111 Alpha virt. eigenvalues -- -0.03528 -0.02966 -0.02011 -0.00135 0.01262 Alpha virt. eigenvalues -- 0.01409 0.01918 0.02658 0.03367 0.04095 Alpha virt. eigenvalues -- 0.04213 0.04857 0.05460 0.06200 0.06424 Alpha virt. eigenvalues -- 0.07160 0.07409 0.07957 0.08826 0.09106 Alpha virt. eigenvalues -- 0.09809 0.10251 0.10656 0.10852 0.11869 Alpha virt. eigenvalues -- 0.12231 0.12995 0.13409 0.13795 0.14256 Alpha virt. eigenvalues -- 0.14603 0.15593 0.16316 0.16850 0.17321 Alpha virt. eigenvalues -- 0.17800 0.18118 0.18612 0.19200 0.19738 Alpha virt. eigenvalues -- 0.19954 0.20364 0.20590 0.21126 0.21403 Alpha virt. eigenvalues -- 0.21937 0.22297 0.23068 0.23305 0.24193 Alpha virt. eigenvalues -- 0.24398 0.25268 0.25303 0.25768 0.26527 Alpha virt. eigenvalues -- 0.26627 0.26840 0.28197 0.28494 0.28903 Alpha virt. eigenvalues -- 0.30067 0.30737 0.31715 0.32236 0.33977 Alpha virt. eigenvalues -- 0.35461 0.35760 0.36163 0.36650 0.40126 Alpha virt. eigenvalues -- 0.41742 0.41856 0.42956 0.44127 0.44564 Alpha virt. eigenvalues -- 0.45411 0.46319 0.46810 0.48569 0.49034 Alpha virt. eigenvalues -- 0.49845 0.51100 0.52071 0.52694 0.52993 Alpha virt. eigenvalues -- 0.53361 0.54832 0.55792 0.56312 0.57203 Alpha virt. eigenvalues -- 0.58404 0.58557 0.59432 0.60245 0.60802 Alpha virt. eigenvalues -- 0.61573 0.62792 0.63033 0.63210 0.63602 Alpha virt. eigenvalues -- 0.64937 0.65794 0.66719 0.67100 0.67735 Alpha virt. eigenvalues -- 0.68273 0.69432 0.69732 0.70185 0.71285 Alpha virt. eigenvalues -- 0.71838 0.72428 0.73420 0.74392 0.75702 Alpha virt. eigenvalues -- 0.76622 0.78210 0.78644 0.78850 0.80256 Alpha virt. eigenvalues -- 0.81093 0.81901 0.82780 0.84508 0.84748 Alpha virt. eigenvalues -- 0.86014 0.86152 0.88277 0.88836 0.90785 Alpha virt. eigenvalues -- 0.91962 0.92295 0.93787 0.95064 0.96444 Alpha virt. eigenvalues -- 0.97119 1.02549 1.03137 1.04705 1.05342 Alpha virt. eigenvalues -- 1.08700 1.09548 1.12309 1.13159 1.15547 Alpha virt. eigenvalues -- 1.17541 1.17854 1.18658 1.20342 1.21212 Alpha virt. eigenvalues -- 1.23709 1.24920 1.27095 1.28360 1.29495 Alpha virt. eigenvalues -- 1.30612 1.30934 1.31412 1.32530 1.33171 Alpha virt. eigenvalues -- 1.35882 1.36533 1.39692 1.40531 1.44061 Alpha virt. eigenvalues -- 1.46234 1.46502 1.48523 1.50131 1.51746 Alpha virt. eigenvalues -- 1.52801 1.53209 1.54759 1.59966 1.61921 Alpha virt. eigenvalues -- 1.62785 1.65695 1.67189 1.72518 1.74222 Alpha virt. eigenvalues -- 1.76337 1.77535 1.78763 1.82916 1.84079 Alpha virt. eigenvalues -- 1.84686 1.85695 1.85942 1.87987 1.90754 Alpha virt. eigenvalues -- 1.92345 1.95666 1.96328 1.98087 1.99583 Alpha virt. eigenvalues -- 2.02401 2.03764 2.14311 2.15629 2.17203 Alpha virt. eigenvalues -- 2.20174 2.22813 2.23258 2.24059 2.26001 Alpha virt. eigenvalues -- 2.26617 2.28935 2.33594 2.33709 2.36064 Alpha virt. eigenvalues -- 2.37423 2.40275 2.41351 2.46007 2.49594 Alpha virt. eigenvalues -- 2.51549 2.56005 2.56356 2.63668 2.66281 Alpha virt. eigenvalues -- 2.68720 2.70149 2.71238 2.72125 2.73767 Alpha virt. eigenvalues -- 2.74914 2.77259 2.77844 2.81275 2.81683 Alpha virt. eigenvalues -- 2.84154 2.84897 2.87906 2.89178 2.91083 Alpha virt. eigenvalues -- 2.92732 2.95764 3.00059 3.02918 3.04373 Alpha virt. eigenvalues -- 3.07806 3.09390 3.10567 3.13265 3.15328 Alpha virt. eigenvalues -- 3.17769 3.19166 3.20363 3.21933 3.24600 Alpha virt. eigenvalues -- 3.26185 3.27108 3.28586 3.28838 3.29867 Alpha virt. eigenvalues -- 3.33521 3.34096 3.36072 3.37195 3.38126 Alpha virt. eigenvalues -- 3.41786 3.43078 3.44769 3.45861 3.48242 Alpha virt. eigenvalues -- 3.48673 3.50667 3.52627 3.52770 3.54667 Alpha virt. eigenvalues -- 3.55936 3.57046 3.57837 3.58796 3.59437 Alpha virt. eigenvalues -- 3.62056 3.63448 3.63517 3.65727 3.66126 Alpha virt. eigenvalues -- 3.72609 3.74157 3.76179 3.77681 3.79592 Alpha virt. eigenvalues -- 3.83625 3.83828 3.83973 3.87779 3.89815 Alpha virt. eigenvalues -- 3.91392 3.92114 3.93676 3.96466 4.00559 Alpha virt. eigenvalues -- 4.05613 4.07530 4.13518 4.20502 4.22636 Alpha virt. eigenvalues -- 4.22736 4.29424 4.30703 4.38650 4.45600 Alpha virt. eigenvalues -- 4.48365 4.56094 4.67115 4.76849 4.81072 Alpha virt. eigenvalues -- 5.00559 5.27140 6.19993 6.24246 6.24935 Alpha virt. eigenvalues -- 6.40803 6.42645 6.98677 7.56594 7.68957 Alpha virt. eigenvalues -- 7.87151 23.63464 23.79170 23.95433 24.00430 Alpha virt. eigenvalues -- 24.02264 24.03874 24.08979 24.11324 24.15052 Alpha virt. eigenvalues -- 24.31825 48.12024 289.77417 289.90005 290.10034 Alpha virt. eigenvalues -- 1020.96172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.552707 0.327067 -0.463917 0.286404 -0.101889 0.023367 2 C 0.327067 8.578955 -2.545831 0.888344 -0.919085 0.354467 3 C -0.463917 -2.545831 9.907593 -1.722319 1.137188 -0.704763 4 C 0.286404 0.888344 -1.722319 8.934269 -1.187730 0.001061 5 C -0.101889 -0.919085 1.137188 -1.187730 6.884250 -0.249349 6 C 0.023367 0.354467 -0.704763 0.001061 -0.249349 6.767059 7 C -0.006113 -0.516207 0.695835 -0.838142 0.685669 -0.278282 8 C -0.126853 0.544282 -0.505884 -0.546243 -0.527221 0.022251 9 H -0.008830 0.020716 -0.090658 0.021126 -0.006858 0.028979 10 H 0.000275 0.000047 0.019716 0.001364 0.021734 -0.061857 11 H -0.000062 -0.000160 -0.002814 0.001635 -0.116636 0.481065 12 Br 0.000318 0.000720 0.041179 0.079564 -0.105409 0.062633 13 H 0.000017 0.006177 -0.061736 0.494965 -0.142758 -0.005696 14 C -0.024037 -0.710552 -0.729760 0.428914 -0.013402 -0.012627 15 C -0.097638 0.254901 -0.324357 0.063498 -0.052070 0.009122 16 H 0.002416 -0.018449 -0.015442 -0.020195 -0.001011 0.000110 17 H 0.005119 -0.004321 -0.003400 0.024090 0.000126 -0.000619 18 H -0.004129 0.003790 0.045600 -0.005123 0.001041 0.001527 19 H -0.017824 -0.025727 0.071759 -0.008932 0.000911 -0.000577 20 H 0.377593 -0.069028 0.086291 0.002701 0.004337 -0.000217 21 H 0.406394 0.015574 -0.143601 -0.022495 -0.009887 0.000355 22 H 0.397147 -0.026909 0.011864 0.019992 0.008004 0.002787 7 8 9 10 11 12 1 C -0.006113 -0.126853 -0.008830 0.000275 -0.000062 0.000318 2 C -0.516207 0.544282 0.020716 0.000047 -0.000160 0.000720 3 C 0.695835 -0.505884 -0.090658 0.019716 -0.002814 0.041179 4 C -0.838142 -0.546243 0.021126 0.001364 0.001635 0.079564 5 C 0.685669 -0.527221 -0.006858 0.021734 -0.116636 -0.105409 6 C -0.278282 0.022251 0.028979 -0.061857 0.481065 0.062633 7 C 6.248482 -0.095169 -0.079845 0.440228 -0.048548 0.036266 8 C -0.095169 7.332195 0.455908 -0.080097 0.028704 0.007474 9 H -0.079845 0.455908 0.555744 -0.005318 -0.000372 -0.000053 10 H 0.440228 -0.080097 -0.005318 0.558895 -0.005237 -0.000429 11 H -0.048548 0.028704 -0.000372 -0.005237 0.540638 -0.007228 12 Br 0.036266 0.007474 -0.000053 -0.000429 -0.007228 34.962650 13 H -0.014263 0.048840 -0.000367 0.000058 0.000049 -0.005246 14 C -0.105236 -0.089934 0.001050 0.000478 0.000074 0.002998 15 C -0.021240 0.065632 -0.000778 0.000026 0.000044 -0.000061 16 H -0.000825 0.019678 -0.000010 0.000001 -0.000000 0.000109 17 H 0.001121 -0.014690 0.000010 -0.000000 -0.000000 -0.000073 18 H 0.005501 0.000682 -0.000012 -0.000006 0.000002 -0.000437 19 H 0.002647 0.000579 -0.000083 -0.000001 0.000000 -0.000058 20 H 0.000621 -0.011230 -0.000246 -0.000002 0.000000 -0.000035 21 H 0.019534 0.047712 0.001675 0.000042 -0.000000 0.000042 22 H -0.014430 -0.020483 0.000339 -0.000001 -0.000002 -0.000170 13 14 15 16 17 18 1 C 0.000017 -0.024037 -0.097638 0.002416 0.005119 -0.004129 2 C 0.006177 -0.710552 0.254901 -0.018449 -0.004321 0.003790 3 C -0.061736 -0.729760 -0.324357 -0.015442 -0.003400 0.045600 4 C 0.494965 0.428914 0.063498 -0.020195 0.024090 -0.005123 5 C -0.142758 -0.013402 -0.052070 -0.001011 0.000126 0.001041 6 C -0.005696 -0.012627 0.009122 0.000110 -0.000619 0.001527 7 C -0.014263 -0.105236 -0.021240 -0.000825 0.001121 0.005501 8 C 0.048840 -0.089934 0.065632 0.019678 -0.014690 0.000682 9 H -0.000367 0.001050 -0.000778 -0.000010 0.000010 -0.000012 10 H 0.000058 0.000478 0.000026 0.000001 -0.000000 -0.000006 11 H 0.000049 0.000074 0.000044 -0.000000 -0.000000 0.000002 12 Br -0.005246 0.002998 -0.000061 0.000109 -0.000073 -0.000437 13 H 0.530146 0.021644 -0.002513 0.000209 -0.000564 -0.001556 14 C 0.021644 6.909233 0.136374 -0.015087 -0.058349 -0.092120 15 C -0.002513 0.136374 5.353963 0.414721 0.412150 0.417149 16 H 0.000209 -0.015087 0.414721 0.568258 -0.034664 -0.026609 17 H -0.000564 -0.058349 0.412150 -0.034664 0.566845 -0.028443 18 H -0.001556 -0.092120 0.417149 -0.026609 -0.028443 0.541338 19 H -0.000466 0.340071 -0.049431 -0.004612 -0.001118 0.006413 20 H -0.000081 -0.021996 -0.001961 -0.000038 -0.000049 0.000053 21 H 0.000120 0.041112 0.006187 0.000114 -0.000062 0.000029 22 H -0.000212 -0.013662 -0.001590 -0.000051 0.000144 -0.000015 19 20 21 22 1 C -0.017824 0.377593 0.406394 0.397147 2 C -0.025727 -0.069028 0.015574 -0.026909 3 C 0.071759 0.086291 -0.143601 0.011864 4 C -0.008932 0.002701 -0.022495 0.019992 5 C 0.000911 0.004337 -0.009887 0.008004 6 C -0.000577 -0.000217 0.000355 0.002787 7 C 0.002647 0.000621 0.019534 -0.014430 8 C 0.000579 -0.011230 0.047712 -0.020483 9 H -0.000083 -0.000246 0.001675 0.000339 10 H -0.000001 -0.000002 0.000042 -0.000001 11 H 0.000000 0.000000 -0.000000 -0.000002 12 Br -0.000058 -0.000035 0.000042 -0.000170 13 H -0.000466 -0.000081 0.000120 -0.000212 14 C 0.340071 -0.021996 0.041112 -0.013662 15 C -0.049431 -0.001961 0.006187 -0.001590 16 H -0.004612 -0.000038 0.000114 -0.000051 17 H -0.001118 -0.000049 -0.000062 0.000144 18 H 0.006413 0.000053 0.000029 -0.000015 19 H 0.593043 0.005509 0.000455 0.000533 20 H 0.005509 0.556538 -0.024826 -0.025732 21 H 0.000455 -0.024826 0.567078 -0.038743 22 H 0.000533 -0.025732 -0.038743 0.564442 Mulliken charges: 1 1 C -0.527531 2 C -0.158769 3 C 1.297459 4 C -0.896750 5 C 0.690045 6 C -0.440798 7 C -0.117602 8 C -0.556132 9 H 0.107883 10 H 0.110084 11 H 0.128849 12 Br -0.074754 13 H 0.133235 14 C 0.004813 15 C -0.582127 16 H 0.131379 17 H 0.136749 18 H 0.135325 19 H 0.086910 20 H 0.121795 21 H 0.133189 22 H 0.136749 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.135797 2 C -0.158769 3 C 1.297459 4 C -0.763515 5 C 0.690045 6 C -0.311950 7 C -0.007518 8 C -0.448249 12 Br -0.074754 14 C 0.091723 15 C -0.178674 Electronic spatial extent (au): = 3034.6300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2750 Y= 0.9559 Z= -0.3763 Tot= 2.4962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.2379 YY= -72.9422 ZZ= -80.8696 XY= -1.8126 XZ= 1.4365 YZ= -1.9495 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2214 YY= 4.0744 ZZ= -3.8530 XY= -1.8126 XZ= 1.4365 YZ= -1.9495 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -68.0441 YYY= -8.4380 ZZZ= 10.2540 XYY= -24.5614 XXY= -7.3319 XXZ= 4.7030 XZZ= -27.0292 YZZ= -7.4176 YYZ= -7.2828 XYZ= 4.2903 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2464.7146 YYYY= -839.9467 ZZZZ= -362.7262 XXXY= 40.0867 XXXZ= -4.9526 YYYX= 47.1186 YYYZ= -34.7423 ZZZX= -21.6364 ZZZY= 0.0317 XXYY= -534.8836 XXZZ= -484.3854 YYZZ= -208.6886 XXYZ= -4.3984 YYXZ= -12.5336 ZZXY= 13.1082 N-N= 8.021032425942D+02 E-N=-8.656421078761D+03 KE= 2.957357207658D+03 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139708 0.000154417 -0.000347891 2 6 0.000162062 -0.000116226 -0.000389394 3 6 -0.000082559 0.000013738 -0.000008884 4 6 -0.000248251 -0.000993892 0.000392239 5 6 -0.000754936 0.001753167 -0.001385000 6 6 0.000781839 -0.000701371 0.000756465 7 6 0.000347658 0.000600377 -0.000174715 8 6 -0.000316984 0.000259488 -0.000222422 9 1 0.000178334 -0.000021841 -0.000043264 10 1 -0.000025298 -0.000128551 0.000064110 11 1 0.000153029 0.000327330 -0.000116335 12 35 0.000348127 -0.001055023 0.000774684 13 1 -0.000179906 0.000020922 -0.000009963 14 6 -0.000508735 0.000002938 0.000325563 15 6 -0.000090626 0.000010683 0.000165698 16 1 -0.000065419 -0.000043314 -0.000057815 17 1 0.000016963 0.000045680 -0.000080727 18 1 0.000096230 -0.000042457 0.000107092 19 1 0.000016173 0.000030507 0.000041702 20 1 0.000000345 -0.000039244 0.000106311 21 1 0.000020982 0.000013389 0.000097271 22 1 0.000011265 -0.000090718 0.000005273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753167 RMS 0.000427733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001353857 RMS 0.000232648 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00631 0.00775 0.00869 0.01415 0.01650 Eigenvalues --- 0.01722 0.02120 0.02164 0.02182 0.02207 Eigenvalues --- 0.02216 0.02236 0.02247 0.02264 0.02920 Eigenvalues --- 0.06989 0.07070 0.07167 0.07345 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17243 0.21999 0.22001 0.23471 0.23501 Eigenvalues --- 0.24988 0.25000 0.25000 0.25000 0.31328 Eigenvalues --- 0.32447 0.33212 0.34202 0.34279 0.34298 Eigenvalues --- 0.34332 0.34705 0.34886 0.35042 0.35567 Eigenvalues --- 0.35594 0.35810 0.35828 0.42389 0.42762 Eigenvalues --- 0.46198 0.46680 0.47598 0.47728 0.57847 RFO step: Lambda=-2.79489657D-05 EMin= 6.30664517D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00861347 RMS(Int)= 0.00001672 Iteration 2 RMS(Cart)= 0.00002741 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85392 0.00014 0.00000 0.00044 0.00044 2.85435 R2 2.06157 -0.00004 0.00000 -0.00011 -0.00011 2.06146 R3 2.06774 -0.00002 0.00000 -0.00005 -0.00005 2.06769 R4 2.06830 0.00008 0.00000 0.00022 0.00022 2.06852 R5 2.81981 0.00019 0.00000 0.00058 0.00058 2.82039 R6 2.52686 0.00072 0.00000 0.00124 0.00124 2.52810 R7 2.64354 0.00033 0.00000 0.00071 0.00071 2.64424 R8 2.64375 0.00057 0.00000 0.00123 0.00123 2.64498 R9 2.62159 0.00021 0.00000 0.00044 0.00044 2.62204 R10 2.04379 0.00009 0.00000 0.00026 0.00026 2.04406 R11 2.61970 0.00037 0.00000 0.00077 0.00077 2.62047 R12 3.63097 0.00135 0.00000 0.00785 0.00785 3.63882 R13 2.62991 0.00043 0.00000 0.00093 0.00093 2.63084 R14 2.04352 0.00008 0.00000 0.00024 0.00024 2.04375 R15 2.62477 0.00052 0.00000 0.00111 0.00111 2.62587 R16 2.04765 -0.00012 0.00000 -0.00035 -0.00035 2.04730 R17 2.04722 -0.00004 0.00000 -0.00011 -0.00011 2.04711 R18 2.83334 0.00014 0.00000 0.00043 0.00043 2.83378 R19 2.05606 -0.00004 0.00000 -0.00010 -0.00010 2.05596 R20 2.06862 -0.00001 0.00000 -0.00002 -0.00002 2.06859 R21 2.06990 -0.00007 0.00000 -0.00021 -0.00021 2.06968 R22 2.05860 0.00013 0.00000 0.00038 0.00038 2.05898 A1 1.94059 -0.00012 0.00000 -0.00081 -0.00081 1.93977 A2 1.94507 -0.00010 0.00000 -0.00054 -0.00054 1.94453 A3 1.93671 -0.00001 0.00000 -0.00006 -0.00006 1.93665 A4 1.88579 0.00012 0.00000 0.00076 0.00076 1.88655 A5 1.89300 0.00004 0.00000 0.00012 0.00012 1.89312 A6 1.85972 0.00008 0.00000 0.00063 0.00063 1.86034 A7 2.01759 -0.00022 0.00000 -0.00088 -0.00088 2.01671 A8 2.11726 0.00017 0.00000 0.00070 0.00070 2.11796 A9 2.14832 0.00005 0.00000 0.00019 0.00019 2.14851 A10 2.10441 -0.00001 0.00000 -0.00007 -0.00007 2.10434 A11 2.11075 -0.00003 0.00000 -0.00016 -0.00016 2.11060 A12 2.06765 0.00004 0.00000 0.00019 0.00019 2.06784 A13 2.09427 -0.00043 0.00000 -0.00190 -0.00190 2.09237 A14 2.09111 0.00007 0.00000 0.00007 0.00007 2.09118 A15 2.09777 0.00035 0.00000 0.00184 0.00184 2.09961 A16 2.12407 0.00070 0.00000 0.00288 0.00288 2.12694 A17 2.07770 -0.00039 0.00000 -0.00161 -0.00161 2.07610 A18 2.08141 -0.00031 0.00000 -0.00127 -0.00127 2.08014 A19 2.06586 -0.00039 0.00000 -0.00167 -0.00167 2.06419 A20 2.10674 0.00057 0.00000 0.00320 0.00320 2.10994 A21 2.11058 -0.00018 0.00000 -0.00153 -0.00153 2.10905 A22 2.10652 -0.00006 0.00000 -0.00018 -0.00018 2.10634 A23 2.08311 -0.00005 0.00000 -0.00040 -0.00040 2.08271 A24 2.09356 0.00011 0.00000 0.00058 0.00058 2.09414 A25 2.10791 0.00013 0.00000 0.00067 0.00067 2.10858 A26 2.08822 0.00008 0.00000 0.00059 0.00059 2.08881 A27 2.08693 -0.00021 0.00000 -0.00123 -0.00123 2.08570 A28 2.23517 0.00020 0.00000 0.00092 0.00092 2.23610 A29 2.03993 -0.00007 0.00000 -0.00027 -0.00027 2.03966 A30 2.00777 -0.00013 0.00000 -0.00063 -0.00063 2.00714 A31 1.92375 -0.00007 0.00000 -0.00038 -0.00039 1.92336 A32 1.93918 -0.00011 0.00000 -0.00095 -0.00095 1.93823 A33 1.96736 0.00012 0.00000 0.00096 0.00096 1.96832 A34 1.85721 0.00002 0.00000 -0.00031 -0.00031 1.85690 A35 1.88688 0.00005 0.00000 0.00077 0.00077 1.88765 A36 1.88526 -0.00001 0.00000 -0.00011 -0.00011 1.88515 D1 -3.14083 0.00000 0.00000 0.00115 0.00115 -3.13968 D2 0.00563 -0.00002 0.00000 -0.00055 -0.00055 0.00509 D3 -1.03573 0.00001 0.00000 0.00119 0.00119 -1.03454 D4 2.11073 -0.00002 0.00000 -0.00051 -0.00051 2.11023 D5 1.03380 0.00003 0.00000 0.00158 0.00158 1.03539 D6 -2.10292 0.00001 0.00000 -0.00011 -0.00011 -2.10303 D7 -2.05751 -0.00009 0.00000 -0.00988 -0.00988 -2.06739 D8 1.05419 -0.00011 0.00000 -0.01114 -0.01114 1.04305 D9 1.07912 -0.00006 0.00000 -0.00815 -0.00815 1.07097 D10 -2.09237 -0.00008 0.00000 -0.00941 -0.00941 -2.10178 D11 -3.10071 -0.00005 0.00000 -0.00144 -0.00144 -3.10215 D12 0.01254 -0.00002 0.00000 -0.00006 -0.00006 0.01248 D13 0.04612 -0.00007 0.00000 -0.00326 -0.00326 0.04286 D14 -3.12381 -0.00005 0.00000 -0.00188 -0.00188 -3.12570 D15 3.12395 -0.00002 0.00000 -0.00080 -0.00080 3.12315 D16 -0.00796 -0.00004 0.00000 -0.00217 -0.00217 -0.01013 D17 0.01151 0.00001 0.00000 0.00044 0.00044 0.01196 D18 -3.12039 -0.00002 0.00000 -0.00093 -0.00092 -3.12132 D19 -3.12868 0.00001 0.00000 0.00075 0.00075 -3.12793 D20 0.02984 -0.00004 0.00000 -0.00165 -0.00165 0.02819 D21 -0.01636 -0.00001 0.00000 -0.00049 -0.00049 -0.01685 D22 -3.14102 -0.00006 0.00000 -0.00290 -0.00290 3.13926 D23 -0.00161 -0.00000 0.00000 -0.00017 -0.00017 -0.00178 D24 -3.14085 -0.00000 0.00000 -0.00010 -0.00010 -3.14095 D25 3.13026 0.00003 0.00000 0.00119 0.00119 3.13145 D26 -0.00898 0.00003 0.00000 0.00127 0.00127 -0.00772 D27 -0.00371 -0.00000 0.00000 -0.00007 -0.00007 -0.00378 D28 3.14051 0.00000 0.00000 0.00008 0.00008 3.14059 D29 3.13552 -0.00000 0.00000 -0.00015 -0.00015 3.13538 D30 -0.00344 0.00000 0.00000 0.00000 0.00000 -0.00343 D31 -0.00111 0.00000 0.00000 0.00003 0.00003 -0.00107 D32 3.13898 0.00002 0.00000 0.00083 0.00083 3.13981 D33 3.13785 -0.00000 0.00000 -0.00011 -0.00011 3.13774 D34 -0.00525 0.00001 0.00000 0.00069 0.00069 -0.00457 D35 0.01130 0.00000 0.00000 0.00025 0.00025 0.01155 D36 3.13598 0.00006 0.00000 0.00267 0.00267 3.13865 D37 -3.12877 -0.00001 0.00000 -0.00056 -0.00056 -3.12932 D38 -0.00409 0.00004 0.00000 0.00186 0.00186 -0.00223 D39 2.20030 0.00008 0.00000 0.00204 0.00204 2.20234 D40 -2.02854 -0.00001 0.00000 0.00083 0.00083 -2.02772 D41 0.09037 -0.00002 0.00000 0.00068 0.00068 0.09105 D42 -0.91339 0.00006 0.00000 0.00068 0.00068 -0.91271 D43 1.14095 -0.00003 0.00000 -0.00053 -0.00053 1.14041 D44 -3.02332 -0.00004 0.00000 -0.00069 -0.00069 -3.02401 Item Value Threshold Converged? Maximum Force 0.001354 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.027179 0.001800 NO RMS Displacement 0.008620 0.001200 NO Predicted change in Energy=-1.398213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000750 0.007061 0.000181 2 6 0 -0.000513 0.001320 1.510628 3 6 0 1.345495 0.000924 2.155439 4 6 0 1.740936 -1.060864 2.976536 5 6 0 3.003852 -1.057176 3.551208 6 6 0 3.903067 -0.023732 3.335967 7 6 0 3.512502 1.029588 2.513689 8 6 0 2.253909 1.040487 1.924895 9 1 0 1.968870 1.871093 1.290587 10 1 0 4.200906 1.846861 2.335117 11 1 0 4.883334 -0.036513 3.792663 12 35 0 3.520550 -2.532417 4.675728 13 1 0 1.063005 -1.884816 3.154070 14 6 0 -1.143580 -0.006692 2.205667 15 6 0 -1.322263 0.033335 3.694016 16 1 0 -1.990192 0.854637 3.972581 17 1 0 -1.793635 -0.885612 4.058534 18 1 0 -0.381829 0.164431 4.228383 19 1 0 -2.067792 -0.020967 1.631821 20 1 0 -1.016381 0.008955 -0.394100 21 1 0 0.520194 0.885019 -0.395529 22 1 0 0.523924 -0.869779 -0.394309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510459 0.000000 3 C 2.540377 1.492487 0.000000 4 C 3.609349 2.511924 1.399274 0.000000 5 C 4.770851 3.782934 2.412032 1.387522 0.000000 6 C 5.133858 4.309342 2.816990 2.424798 1.386695 7 C 4.437983 3.795358 2.425370 2.778968 2.385321 8 C 3.138347 2.516725 1.399664 2.405154 2.758169 9 H 3.002210 2.724508 2.152696 3.389801 3.841401 10 H 5.145688 4.662374 3.404871 3.862349 3.368271 11 H 6.182593 5.390833 3.898489 3.404412 2.152326 12 Br 6.379552 5.369875 4.183365 2.867010 1.925580 13 H 3.828133 2.718360 2.152459 1.081668 2.146996 14 C 2.484723 1.337814 2.489593 3.166378 4.484996 15 C 3.923706 2.552495 3.079805 3.330951 4.463729 16 H 4.523516 3.278442 3.893281 4.310750 5.364053 17 H 4.526247 3.239407 3.776487 3.700625 4.827287 18 H 4.248391 2.749218 2.703235 2.752199 3.662476 19 H 2.634748 2.070948 3.453285 4.170857 5.520810 20 H 1.090879 2.158712 3.475438 4.484250 5.732745 21 H 1.094175 2.164600 2.823151 4.080134 5.051476 22 H 1.094616 2.159313 2.816792 3.588904 4.663932 6 7 8 9 10 6 C 0.000000 7 C 1.392180 0.000000 8 C 2.417314 1.389552 0.000000 9 H 3.393385 2.141708 1.083283 0.000000 10 H 2.142318 1.083385 2.146933 2.464471 0.000000 11 H 1.081507 2.156739 3.400347 4.288758 2.477347 12 Br 2.869631 4.166816 4.683706 5.766957 5.011928 13 H 3.400393 3.860554 3.389177 4.289524 4.943938 14 C 5.171703 4.779943 3.566279 3.748439 5.658264 15 C 5.237894 5.075495 4.114991 4.470502 5.969999 16 H 5.992271 5.695491 4.715925 4.888808 6.480393 17 H 5.806665 5.848900 4.964362 5.423781 6.809633 18 H 4.380885 4.342176 3.608413 4.131480 5.236076 19 H 6.209290 5.746394 4.459784 4.471126 6.578752 20 H 6.173771 5.477930 4.139637 3.900956 6.168194 21 H 5.117980 4.175926 2.900742 2.431870 4.682863 22 H 5.103858 4.582102 3.467084 3.526915 5.324481 11 12 13 14 15 11 H 0.000000 12 Br 2.977671 0.000000 13 H 4.291729 2.962154 0.000000 14 C 6.232426 5.851034 3.048907 0.000000 15 C 6.206774 5.567735 3.108110 1.499571 0.000000 16 H 6.933388 6.506522 4.182891 2.140239 1.094653 17 H 6.735991 5.597630 3.158616 2.151322 1.095230 18 H 5.286981 4.764627 2.727840 2.168162 1.089564 19 H 7.279260 6.841222 3.948805 1.087966 2.193493 20 H 7.234480 7.262608 4.527663 2.602924 4.099616 21 H 6.117774 6.811655 4.535006 3.213956 4.565566 22 H 6.101600 6.119592 3.729867 3.207081 4.575852 16 17 18 19 20 16 H 0.000000 17 H 1.753423 0.000000 18 H 1.768799 1.767664 0.000000 19 H 2.500373 2.590697 3.101448 0.000000 20 H 4.553174 4.607638 4.668424 2.282699 0.000000 21 H 5.038188 5.322370 4.765864 3.410077 1.768772 22 H 5.325798 5.019875 4.822786 3.397451 1.773334 21 22 21 H 0.000000 22 H 1.754803 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.447225 0.558599 1.438205 2 6 0 2.637685 -0.161954 0.386095 3 6 0 1.328913 0.465886 0.039035 4 6 0 0.130227 -0.224473 0.250043 5 6 0 -1.079707 0.381199 -0.057268 6 6 0 -1.144731 1.667106 -0.572183 7 6 0 0.047296 2.356822 -0.775972 8 6 0 1.268233 1.768751 -0.468822 9 1 0 2.184245 2.321861 -0.637621 10 1 0 0.016608 3.361949 -1.179084 11 1 0 -2.096582 2.123702 -0.807037 12 35 0 -2.713001 -0.592952 0.244790 13 1 0 0.150976 -1.225460 0.659434 14 6 0 3.080760 -1.289168 -0.182076 15 6 0 2.430604 -2.097551 -1.264909 16 1 0 3.128330 -2.248230 -2.094812 17 1 0 2.160831 -3.095381 -0.902851 18 1 0 1.530283 -1.627497 -1.659399 19 1 0 4.042997 -1.665949 0.158229 20 1 0 4.387203 0.040916 1.634321 21 1 0 3.680871 1.582377 1.130786 22 1 0 2.890225 0.633747 2.377506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3371181 0.4132182 0.3535396 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 801.7044026526 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 389 RedAO= T EigKep= 1.09D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409785/Gau-92269.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001174 -0.000353 0.000427 Ang= 0.15 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10289712. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 868 630. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-14 for 1003 961. Error on total polarization charges = 0.01757 SCF Done: E(RB3LYP) = -2961.93456747 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005409 0.000114432 -0.000109788 2 6 0.000046755 0.000066157 0.000014711 3 6 0.000002299 0.000071747 -0.000103081 4 6 0.000164569 -0.000374293 0.000410594 5 6 -0.000242041 0.000749673 -0.000550831 6 6 0.000148391 -0.000546853 0.000399667 7 6 -0.000155150 0.000093867 -0.000135027 8 6 -0.000015780 -0.000066585 -0.000045276 9 1 0.000046857 0.000004100 0.000025174 10 1 -0.000013540 -0.000005033 0.000013602 11 1 -0.000038308 0.000059074 -0.000050260 12 35 0.000039462 -0.000115077 0.000076974 13 1 0.000056945 0.000050682 -0.000032683 14 6 0.000055750 -0.000096349 0.000039114 15 6 -0.000000301 0.000077643 0.000025723 16 1 -0.000014638 -0.000016810 -0.000020326 17 1 0.000001926 -0.000022041 -0.000028026 18 1 -0.000038051 0.000004979 0.000000348 19 1 0.000003509 0.000001337 0.000000455 20 1 -0.000000847 -0.000009375 0.000011118 21 1 -0.000034027 -0.000040102 0.000018938 22 1 -0.000019189 -0.000001173 0.000038880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749673 RMS 0.000170293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351842 RMS 0.000079076 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.64D-05 DEPred=-1.40D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 5.0454D-01 7.0552D-02 Trust test= 1.17D+00 RLast= 2.35D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00631 0.00749 0.00796 0.01424 0.01654 Eigenvalues --- 0.01727 0.02118 0.02177 0.02197 0.02205 Eigenvalues --- 0.02216 0.02236 0.02247 0.02263 0.02975 Eigenvalues --- 0.06980 0.07072 0.07162 0.07322 0.14459 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16080 Eigenvalues --- 0.16635 0.21443 0.22050 0.22336 0.23499 Eigenvalues --- 0.24979 0.24994 0.25000 0.25439 0.31308 Eigenvalues --- 0.32467 0.33233 0.34207 0.34279 0.34305 Eigenvalues --- 0.34349 0.34705 0.34925 0.35042 0.35557 Eigenvalues --- 0.35592 0.35821 0.35967 0.42231 0.42437 Eigenvalues --- 0.45873 0.46800 0.47722 0.51386 0.58769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.53934818D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53214 -0.53214 Iteration 1 RMS(Cart)= 0.00506568 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85435 0.00004 0.00023 -0.00003 0.00021 2.85456 R2 2.06146 -0.00000 -0.00006 0.00004 -0.00002 2.06144 R3 2.06769 -0.00006 -0.00002 -0.00018 -0.00020 2.06749 R4 2.06852 -0.00002 0.00012 -0.00017 -0.00005 2.06847 R5 2.82039 -0.00000 0.00031 -0.00025 0.00006 2.82045 R6 2.52810 0.00000 0.00066 -0.00050 0.00016 2.52826 R7 2.64424 0.00016 0.00038 0.00013 0.00051 2.64475 R8 2.64498 -0.00004 0.00066 -0.00059 0.00007 2.64505 R9 2.62204 -0.00029 0.00024 -0.00095 -0.00072 2.62132 R10 2.04406 -0.00008 0.00014 -0.00038 -0.00024 2.04382 R11 2.62047 -0.00035 0.00041 -0.00123 -0.00082 2.61966 R12 3.63882 0.00014 0.00418 -0.00219 0.00199 3.64080 R13 2.63084 0.00016 0.00049 0.00003 0.00053 2.63137 R14 2.04375 -0.00006 0.00013 -0.00029 -0.00016 2.04359 R15 2.62587 -0.00004 0.00059 -0.00054 0.00005 2.62592 R16 2.04730 -0.00001 -0.00018 0.00009 -0.00009 2.04721 R17 2.04711 -0.00002 -0.00006 -0.00004 -0.00009 2.04701 R18 2.83378 -0.00001 0.00023 -0.00022 0.00001 2.83379 R19 2.05596 -0.00000 -0.00006 0.00003 -0.00003 2.05593 R20 2.06859 -0.00001 -0.00001 -0.00002 -0.00003 2.06856 R21 2.06968 0.00001 -0.00011 0.00012 0.00000 2.06969 R22 2.05898 -0.00003 0.00020 -0.00026 -0.00006 2.05892 A1 1.93977 -0.00001 -0.00043 0.00018 -0.00025 1.93952 A2 1.94453 0.00002 -0.00029 0.00044 0.00015 1.94468 A3 1.93665 -0.00005 -0.00003 -0.00037 -0.00040 1.93625 A4 1.88655 0.00001 0.00040 -0.00020 0.00020 1.88675 A5 1.89312 0.00001 0.00007 -0.00009 -0.00002 1.89310 A6 1.86034 0.00003 0.00033 0.00002 0.00036 1.86070 A7 2.01671 0.00005 -0.00047 0.00061 0.00014 2.01685 A8 2.11796 -0.00011 0.00037 -0.00082 -0.00045 2.11751 A9 2.14851 0.00006 0.00010 0.00020 0.00030 2.14881 A10 2.10434 0.00008 -0.00004 0.00036 0.00032 2.10467 A11 2.11060 -0.00002 -0.00008 -0.00008 -0.00016 2.11044 A12 2.06784 -0.00005 0.00010 -0.00026 -0.00016 2.06768 A13 2.09237 -0.00012 -0.00101 0.00010 -0.00091 2.09146 A14 2.09118 0.00006 0.00004 0.00029 0.00033 2.09151 A15 2.09961 0.00006 0.00098 -0.00040 0.00058 2.10019 A16 2.12694 0.00033 0.00153 0.00036 0.00190 2.12884 A17 2.07610 -0.00017 -0.00085 -0.00013 -0.00099 2.07511 A18 2.08014 -0.00016 -0.00068 -0.00023 -0.00091 2.07923 A19 2.06419 -0.00018 -0.00089 -0.00035 -0.00124 2.06295 A20 2.10994 0.00016 0.00170 -0.00028 0.00143 2.11137 A21 2.10905 0.00002 -0.00082 0.00063 -0.00019 2.10886 A22 2.10634 0.00002 -0.00009 0.00028 0.00019 2.10653 A23 2.08271 -0.00001 -0.00021 0.00005 -0.00016 2.08255 A24 2.09414 -0.00001 0.00031 -0.00034 -0.00003 2.09411 A25 2.10858 0.00000 0.00036 -0.00013 0.00022 2.10881 A26 2.08881 0.00005 0.00032 0.00005 0.00037 2.08918 A27 2.08570 -0.00005 -0.00066 0.00006 -0.00059 2.08511 A28 2.23610 0.00016 0.00049 0.00048 0.00097 2.23707 A29 2.03966 -0.00008 -0.00014 -0.00032 -0.00046 2.03920 A30 2.00714 -0.00008 -0.00033 -0.00018 -0.00052 2.00663 A31 1.92336 -0.00002 -0.00021 -0.00001 -0.00021 1.92315 A32 1.93823 -0.00005 -0.00051 -0.00008 -0.00059 1.93764 A33 1.96832 0.00005 0.00051 0.00002 0.00053 1.96885 A34 1.85690 0.00002 -0.00017 0.00013 -0.00004 1.85686 A35 1.88765 0.00000 0.00041 -0.00017 0.00024 1.88789 A36 1.88515 0.00001 -0.00006 0.00012 0.00006 1.88521 D1 -3.13968 -0.00002 0.00061 -0.00116 -0.00055 -3.14023 D2 0.00509 -0.00001 -0.00029 0.00041 0.00012 0.00521 D3 -1.03454 -0.00001 0.00063 -0.00100 -0.00036 -1.03490 D4 2.11023 0.00000 -0.00027 0.00057 0.00030 2.11053 D5 1.03539 0.00001 0.00084 -0.00092 -0.00008 1.03531 D6 -2.10303 0.00002 -0.00006 0.00065 0.00059 -2.10245 D7 -2.06739 -0.00004 -0.00526 -0.00136 -0.00662 -2.07401 D8 1.04305 -0.00003 -0.00593 -0.00045 -0.00638 1.03667 D9 1.07097 -0.00005 -0.00434 -0.00296 -0.00730 1.06367 D10 -2.10178 -0.00004 -0.00501 -0.00205 -0.00706 -2.10884 D11 -3.10215 0.00003 -0.00077 0.00160 0.00083 -3.10132 D12 0.01248 0.00002 -0.00003 0.00042 0.00039 0.01287 D13 0.04286 0.00004 -0.00174 0.00328 0.00155 0.04440 D14 -3.12570 0.00003 -0.00100 0.00211 0.00111 -3.12459 D15 3.12315 0.00000 -0.00042 0.00051 0.00009 3.12324 D16 -0.01013 0.00002 -0.00115 0.00194 0.00079 -0.00934 D17 0.01196 -0.00000 0.00024 -0.00038 -0.00014 0.01182 D18 -3.12132 0.00001 -0.00049 0.00105 0.00056 -3.12076 D19 -3.12793 -0.00001 0.00040 -0.00088 -0.00048 -3.12840 D20 0.02819 -0.00000 -0.00088 0.00064 -0.00024 0.02794 D21 -0.01685 -0.00000 -0.00026 0.00002 -0.00024 -0.01709 D22 3.13926 0.00001 -0.00154 0.00154 -0.00000 3.13926 D23 -0.00178 0.00001 -0.00009 0.00046 0.00037 -0.00142 D24 -3.14095 0.00001 -0.00005 0.00078 0.00072 -3.14023 D25 3.13145 -0.00001 0.00063 -0.00097 -0.00033 3.13112 D26 -0.00772 -0.00000 0.00067 -0.00065 0.00002 -0.00770 D27 -0.00378 -0.00000 -0.00004 -0.00017 -0.00021 -0.00399 D28 3.14059 -0.00000 0.00004 -0.00018 -0.00014 3.14045 D29 3.13538 -0.00001 -0.00008 -0.00049 -0.00057 3.13481 D30 -0.00343 -0.00001 0.00000 -0.00050 -0.00049 -0.00393 D31 -0.00107 -0.00000 0.00002 -0.00019 -0.00017 -0.00125 D32 3.13981 -0.00001 0.00044 -0.00066 -0.00022 3.13959 D33 3.13774 -0.00000 -0.00006 -0.00018 -0.00024 3.13750 D34 -0.00457 -0.00001 0.00037 -0.00065 -0.00028 -0.00485 D35 0.01155 0.00001 0.00013 0.00027 0.00040 0.01195 D36 3.13865 -0.00000 0.00142 -0.00125 0.00017 3.13882 D37 -3.12932 0.00001 -0.00030 0.00074 0.00044 -3.12888 D38 -0.00223 0.00000 0.00099 -0.00078 0.00022 -0.00201 D39 2.20234 0.00002 0.00109 0.00113 0.00222 2.20456 D40 -2.02772 -0.00000 0.00044 0.00123 0.00167 -2.02604 D41 0.09105 0.00000 0.00036 0.00134 0.00170 0.09275 D42 -0.91271 0.00003 0.00036 0.00229 0.00265 -0.91006 D43 1.14041 0.00001 -0.00028 0.00239 0.00210 1.14252 D44 -3.02401 0.00001 -0.00036 0.00250 0.00213 -3.02188 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.014310 0.001800 NO RMS Displacement 0.005067 0.001200 NO Predicted change in Energy=-2.270005D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000363 0.011934 0.000393 2 6 0 -0.000256 0.002629 1.510933 3 6 0 1.345964 0.001319 2.155373 4 6 0 1.739564 -1.058448 2.980415 5 6 0 3.002607 -1.054172 3.553884 6 6 0 3.904375 -0.024158 3.335692 7 6 0 3.515246 1.027068 2.509590 8 6 0 2.256579 1.038122 1.920899 9 1 0 1.973565 1.867166 1.283731 10 1 0 4.204993 1.842500 2.328107 11 1 0 4.884765 -0.036822 3.791923 12 35 0 3.517235 -2.527767 4.683300 13 1 0 1.060539 -1.880687 3.160920 14 6 0 -1.143402 -0.008299 2.205966 15 6 0 -1.323638 0.028949 3.694207 16 1 0 -1.994938 0.847374 3.973067 17 1 0 -1.792408 -0.892282 4.056311 18 1 0 -0.384463 0.162307 4.230160 19 1 0 -2.067301 -0.022629 1.631643 20 1 0 -1.017024 0.013738 -0.393194 21 1 0 0.518843 0.891109 -0.393578 22 1 0 0.523902 -0.863809 -0.395967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510568 0.000000 3 C 2.540608 1.492518 0.000000 4 C 3.612626 2.512415 1.399543 0.000000 5 C 4.772562 3.782547 2.411299 1.387143 0.000000 6 C 5.134865 4.310059 2.817672 2.425364 1.386262 7 C 4.436324 3.795464 2.425576 2.779227 2.384304 8 C 3.135589 2.516669 1.399700 2.405304 2.756972 9 H 2.997060 2.724718 2.152911 3.390090 3.840148 10 H 5.142776 4.662297 3.404972 3.862557 3.367338 11 H 6.183483 5.391465 3.899085 3.405078 2.152715 12 Br 6.383423 5.370247 4.183433 2.866851 1.926631 13 H 3.833394 2.719305 2.152798 1.081542 2.146900 14 C 2.484584 1.337899 2.489898 3.164502 4.483316 15 C 3.923968 2.553178 3.081484 3.327932 4.461977 16 H 4.523419 3.279399 3.896338 4.308598 5.363492 17 H 4.525715 3.239078 3.776435 3.695942 4.823983 18 H 4.249897 2.750874 2.706480 2.750199 3.661886 19 H 2.633895 2.070721 3.453294 4.169451 5.519335 20 H 1.090867 2.158620 3.475494 4.486602 5.733873 21 H 1.094067 2.164722 2.823650 4.083474 5.053282 22 H 1.094587 2.159102 2.816659 3.593838 4.667071 6 7 8 9 10 6 C 0.000000 7 C 1.392459 0.000000 8 C 2.417708 1.389576 0.000000 9 H 3.393476 2.141326 1.083233 0.000000 10 H 2.142430 1.083336 2.146895 2.463859 0.000000 11 H 1.081421 2.156808 3.400529 4.288506 2.477236 12 Br 2.869492 4.166758 4.683554 5.766751 5.011904 13 H 3.400684 3.860681 3.389338 4.289971 4.944016 14 C 5.172677 4.781963 3.568772 3.752782 5.660893 15 C 5.240560 5.080783 4.120801 4.478949 5.976701 16 H 5.997309 5.704050 4.724741 4.901176 6.491172 17 H 5.807432 5.852131 4.967971 5.429945 6.814289 18 H 4.385085 4.349241 3.615914 4.141048 5.244422 19 H 6.210048 5.747824 4.461479 4.474479 6.580687 20 H 6.174642 5.476721 4.137737 3.897550 6.165981 21 H 5.119277 4.174362 2.897955 2.425339 4.679788 22 H 5.104694 4.578845 3.462280 3.518684 5.319316 11 12 13 14 15 11 H 0.000000 12 Br 2.978171 0.000000 13 H 4.292169 2.961707 0.000000 14 C 6.233367 5.848627 3.045509 0.000000 15 C 6.209520 5.563196 3.100871 1.499578 0.000000 16 H 6.938655 6.502312 4.175864 2.140078 1.094635 17 H 6.736939 5.591085 3.149281 2.150909 1.095231 18 H 5.291168 4.760785 2.721236 2.168514 1.089532 19 H 7.279988 6.839252 3.946447 1.087953 2.193140 20 H 7.235252 7.265642 4.531759 2.602324 4.098913 21 H 6.118884 6.815699 4.539905 3.213973 4.565965 22 H 6.102414 6.125990 3.738110 3.206533 4.576018 16 17 18 19 20 16 H 0.000000 17 H 1.753383 0.000000 18 H 1.768911 1.767680 0.000000 19 H 2.498881 2.590535 3.101360 0.000000 20 H 4.551428 4.606537 4.668791 2.281309 0.000000 21 H 5.038709 5.322017 4.767186 3.409483 1.768804 22 H 5.325520 5.018852 4.824841 3.396045 1.773288 21 22 21 H 0.000000 22 H 1.754927 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.452468 0.562625 1.429960 2 6 0 2.638412 -0.161416 0.383588 3 6 0 1.329174 0.466435 0.038176 4 6 0 0.130415 -0.224503 0.248663 5 6 0 -1.078754 0.382347 -0.057615 6 6 0 -1.145434 1.668347 -0.570919 7 6 0 0.046870 2.358286 -0.774235 8 6 0 1.267940 1.769989 -0.467942 9 1 0 2.183481 2.323869 -0.636453 10 1 0 0.016052 3.363756 -1.176352 11 1 0 -2.097117 2.125488 -0.804996 12 35 0 -2.712701 -0.592622 0.244974 13 1 0 0.151039 -1.225733 0.657133 14 6 0 3.078351 -1.292021 -0.180471 15 6 0 2.425585 -2.105102 -1.258213 16 1 0 3.122705 -2.262441 -2.087367 17 1 0 2.154062 -3.100088 -0.889690 18 1 0 1.526013 -1.635721 -1.655113 19 1 0 4.040888 -1.668309 0.159487 20 1 0 4.392146 0.044124 1.625284 21 1 0 3.686694 1.584607 1.117431 22 1 0 2.898404 0.642291 2.370591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3367048 0.4135016 0.3533457 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 801.6775622587 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 389 RedAO= T EigKep= 1.10D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409785/Gau-92269.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000699 -0.000245 0.000177 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10300827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 279. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 961 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-14 for 1017 961. Error on total polarization charges = 0.01756 SCF Done: E(RB3LYP) = -2961.93457020 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022910 0.000022624 -0.000004558 2 6 0.000091132 0.000002394 0.000076129 3 6 -0.000103922 0.000035972 -0.000063026 4 6 0.000053258 0.000014016 0.000085195 5 6 0.000000744 0.000022999 -0.000013757 6 6 -0.000021482 -0.000060675 0.000034659 7 6 -0.000091267 -0.000012156 -0.000041733 8 6 0.000083680 -0.000061574 0.000025027 9 1 -0.000000218 0.000006007 0.000009947 10 1 0.000003959 0.000023783 -0.000010588 11 1 -0.000033350 -0.000016923 -0.000002132 12 35 -0.000013294 0.000031977 -0.000021782 13 1 0.000036166 0.000009561 -0.000012469 14 6 0.000062291 -0.000032218 -0.000012034 15 6 -0.000011009 0.000002403 -0.000022144 16 1 0.000000591 -0.000009375 -0.000016248 17 1 0.000004358 -0.000018283 0.000021477 18 1 -0.000015300 0.000013381 -0.000008191 19 1 -0.000009569 0.000023211 -0.000002040 20 1 0.000006859 0.000007744 -0.000005086 21 1 -0.000019252 -0.000013194 -0.000013142 22 1 -0.000001463 0.000008325 -0.000003506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103922 RMS 0.000035586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093478 RMS 0.000025002 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.73D-06 DEPred=-2.27D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 5.0454D-01 4.6745D-02 Trust test= 1.20D+00 RLast= 1.56D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00511 0.00631 0.00792 0.01424 0.01653 Eigenvalues --- 0.01726 0.02117 0.02178 0.02192 0.02211 Eigenvalues --- 0.02217 0.02236 0.02247 0.02266 0.02975 Eigenvalues --- 0.06994 0.07092 0.07157 0.07368 0.15521 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16067 0.16269 Eigenvalues --- 0.17418 0.21389 0.22083 0.22664 0.23671 Eigenvalues --- 0.24994 0.24996 0.25095 0.25870 0.31292 Eigenvalues --- 0.32477 0.33632 0.34238 0.34283 0.34310 Eigenvalues --- 0.34335 0.34704 0.34929 0.35050 0.35591 Eigenvalues --- 0.35616 0.35822 0.35955 0.42276 0.42625 Eigenvalues --- 0.45804 0.46812 0.47746 0.50572 0.59046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.06073926D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68884 -0.62627 -0.06258 Iteration 1 RMS(Cart)= 0.00421460 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000637 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85456 0.00002 0.00017 -0.00002 0.00015 2.85471 R2 2.06144 -0.00000 -0.00002 -0.00000 -0.00002 2.06142 R3 2.06749 -0.00002 -0.00014 0.00006 -0.00009 2.06740 R4 2.06847 -0.00001 -0.00002 0.00000 -0.00002 2.06845 R5 2.82045 -0.00008 0.00008 -0.00032 -0.00024 2.82021 R6 2.52826 -0.00005 0.00019 -0.00018 0.00001 2.52828 R7 2.64475 0.00002 0.00039 -0.00021 0.00019 2.64494 R8 2.64505 -0.00004 0.00012 -0.00013 -0.00000 2.64505 R9 2.62132 -0.00008 -0.00047 0.00018 -0.00028 2.62104 R10 2.04382 -0.00003 -0.00015 0.00002 -0.00013 2.04369 R11 2.61966 -0.00009 -0.00052 0.00020 -0.00031 2.61934 R12 3.64080 -0.00004 0.00186 -0.00132 0.00054 3.64134 R13 2.63137 0.00002 0.00042 -0.00023 0.00020 2.63156 R14 2.04359 -0.00003 -0.00010 -0.00001 -0.00011 2.04348 R15 2.62592 -0.00009 0.00010 -0.00023 -0.00013 2.62579 R16 2.04721 0.00002 -0.00009 0.00012 0.00004 2.04724 R17 2.04701 -0.00000 -0.00007 0.00005 -0.00003 2.04699 R18 2.83379 -0.00002 0.00004 -0.00007 -0.00004 2.83375 R19 2.05593 0.00001 -0.00002 0.00004 0.00002 2.05595 R20 2.06856 -0.00001 -0.00002 -0.00002 -0.00005 2.06852 R21 2.06969 0.00002 -0.00001 0.00007 0.00006 2.06974 R22 2.05892 -0.00001 -0.00002 -0.00002 -0.00003 2.05888 A1 1.93952 -0.00000 -0.00022 0.00011 -0.00012 1.93940 A2 1.94468 0.00002 0.00007 0.00010 0.00017 1.94485 A3 1.93625 0.00001 -0.00028 0.00028 0.00000 1.93625 A4 1.88675 -0.00002 0.00019 -0.00029 -0.00011 1.88665 A5 1.89310 -0.00000 -0.00001 -0.00001 -0.00001 1.89309 A6 1.86070 -0.00001 0.00029 -0.00022 0.00007 1.86077 A7 2.01685 0.00007 0.00004 0.00026 0.00030 2.01715 A8 2.11751 -0.00007 -0.00026 -0.00009 -0.00035 2.11717 A9 2.14881 -0.00000 0.00022 -0.00017 0.00005 2.14887 A10 2.10467 0.00001 0.00022 -0.00013 0.00009 2.10476 A11 2.11044 0.00003 -0.00012 0.00020 0.00008 2.11052 A12 2.06768 -0.00004 -0.00010 -0.00007 -0.00017 2.06751 A13 2.09146 0.00002 -0.00075 0.00059 -0.00016 2.09130 A14 2.09151 0.00000 0.00023 -0.00013 0.00010 2.09161 A15 2.10019 -0.00002 0.00051 -0.00046 0.00006 2.10024 A16 2.12884 0.00000 0.00149 -0.00100 0.00049 2.12933 A17 2.07511 -0.00000 -0.00078 0.00051 -0.00027 2.07484 A18 2.07923 0.00000 -0.00071 0.00049 -0.00022 2.07901 A19 2.06295 -0.00000 -0.00096 0.00062 -0.00034 2.06261 A20 2.11137 -0.00002 0.00118 -0.00089 0.00030 2.11166 A21 2.10886 0.00002 -0.00022 0.00027 0.00004 2.10891 A22 2.10653 0.00000 0.00012 -0.00008 0.00004 2.10657 A23 2.08255 0.00001 -0.00013 0.00018 0.00005 2.08260 A24 2.09411 -0.00002 0.00002 -0.00010 -0.00009 2.09402 A25 2.10881 0.00001 0.00020 -0.00005 0.00014 2.10895 A26 2.08918 -0.00000 0.00029 -0.00020 0.00009 2.08926 A27 2.08511 -0.00001 -0.00049 0.00025 -0.00023 2.08488 A28 2.23707 0.00003 0.00073 -0.00034 0.00039 2.23746 A29 2.03920 -0.00001 -0.00034 0.00019 -0.00014 2.03905 A30 2.00663 -0.00002 -0.00040 0.00014 -0.00025 2.00637 A31 1.92315 -0.00002 -0.00017 -0.00007 -0.00024 1.92291 A32 1.93764 0.00003 -0.00047 0.00055 0.00008 1.93772 A33 1.96885 -0.00000 0.00043 -0.00031 0.00012 1.96897 A34 1.85686 0.00000 -0.00005 0.00006 0.00002 1.85687 A35 1.88789 0.00000 0.00021 -0.00018 0.00003 1.88792 A36 1.88521 -0.00001 0.00004 -0.00005 -0.00001 1.88521 D1 -3.14023 0.00000 -0.00031 -0.00003 -0.00033 -3.14056 D2 0.00521 0.00000 0.00005 -0.00022 -0.00017 0.00504 D3 -1.03490 -0.00001 -0.00018 -0.00026 -0.00043 -1.03534 D4 2.11053 -0.00001 0.00018 -0.00045 -0.00027 2.11026 D5 1.03531 -0.00000 0.00004 -0.00028 -0.00024 1.03507 D6 -2.10245 0.00000 0.00040 -0.00047 -0.00007 -2.10252 D7 -2.07401 -0.00003 -0.00518 -0.00033 -0.00551 -2.07951 D8 1.03667 -0.00003 -0.00509 -0.00029 -0.00539 1.03128 D9 1.06367 -0.00003 -0.00554 -0.00014 -0.00567 1.05800 D10 -2.10884 -0.00003 -0.00545 -0.00010 -0.00555 -2.11439 D11 -3.10132 0.00001 0.00048 -0.00012 0.00037 -3.10096 D12 0.01287 -0.00000 0.00027 -0.00038 -0.00012 0.01275 D13 0.04440 0.00001 0.00086 -0.00032 0.00054 0.04494 D14 -3.12459 0.00000 0.00065 -0.00059 0.00006 -3.12453 D15 3.12324 0.00000 0.00001 0.00013 0.00015 3.12339 D16 -0.00934 0.00001 0.00041 0.00018 0.00058 -0.00875 D17 0.01182 0.00000 -0.00007 0.00009 0.00002 0.01184 D18 -3.12076 0.00001 0.00033 0.00014 0.00046 -3.12030 D19 -3.12840 -0.00000 -0.00028 0.00010 -0.00019 -3.12859 D20 0.02794 0.00000 -0.00027 0.00027 0.00000 0.02795 D21 -0.01709 0.00000 -0.00019 0.00013 -0.00006 -0.01715 D22 3.13926 0.00001 -0.00018 0.00031 0.00012 3.13939 D23 -0.00142 0.00000 0.00024 -0.00018 0.00007 -0.00135 D24 -3.14023 0.00000 0.00049 -0.00034 0.00015 -3.14008 D25 3.13112 -0.00001 -0.00016 -0.00022 -0.00037 3.13074 D26 -0.00770 -0.00001 0.00009 -0.00038 -0.00029 -0.00798 D27 -0.00399 -0.00000 -0.00015 0.00003 -0.00012 -0.00411 D28 3.14045 -0.00000 -0.00009 0.00005 -0.00004 3.14041 D29 3.13481 -0.00000 -0.00040 0.00020 -0.00020 3.13461 D30 -0.00393 -0.00000 -0.00034 0.00021 -0.00013 -0.00405 D31 -0.00125 0.00000 -0.00012 0.00020 0.00008 -0.00117 D32 3.13959 -0.00000 -0.00010 0.00006 -0.00004 3.13955 D33 3.13750 0.00000 -0.00017 0.00018 0.00000 3.13750 D34 -0.00485 -0.00000 -0.00015 0.00004 -0.00011 -0.00496 D35 0.01195 -0.00000 0.00029 -0.00028 0.00001 0.01196 D36 3.13882 -0.00001 0.00029 -0.00046 -0.00017 3.13865 D37 -3.12888 0.00000 0.00027 -0.00014 0.00013 -3.12875 D38 -0.00201 -0.00000 0.00026 -0.00032 -0.00006 -0.00207 D39 2.20456 0.00000 0.00166 0.00019 0.00184 2.20641 D40 -2.02604 0.00001 0.00120 0.00056 0.00176 -2.02428 D41 0.09275 0.00002 0.00121 0.00068 0.00189 0.09464 D42 -0.91006 0.00001 0.00187 0.00045 0.00232 -0.90775 D43 1.14252 0.00001 0.00141 0.00082 0.00224 1.14475 D44 -3.02188 0.00002 0.00143 0.00094 0.00237 -3.01951 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.013277 0.001800 NO RMS Displacement 0.004215 0.001200 NO Predicted change in Energy=-5.268589D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000050 0.015816 0.000371 2 6 0 -0.000003 0.003546 1.510970 3 6 0 1.346190 0.001799 2.155163 4 6 0 1.738187 -1.056193 2.983407 5 6 0 3.001191 -1.052026 3.556603 6 6 0 3.904756 -0.024408 3.335610 7 6 0 3.517224 1.024996 2.506274 8 6 0 2.258614 1.036311 1.917626 9 1 0 1.977090 1.864056 1.278136 10 1 0 4.208196 1.838863 2.322328 11 1 0 4.885086 -0.037285 3.791822 12 35 0 3.513529 -2.523482 4.690326 13 1 0 1.058130 -1.876995 3.166156 14 6 0 -1.143086 -0.009635 2.206081 15 6 0 -1.323807 0.024962 3.694308 16 1 0 -1.997484 0.841145 3.973910 17 1 0 -1.790168 -0.898061 4.055047 18 1 0 -0.385231 0.160225 4.230796 19 1 0 -2.066950 -0.023441 1.631672 20 1 0 -1.017643 0.017426 -0.392650 21 1 0 0.517279 0.896213 -0.392252 22 1 0 0.524059 -0.858691 -0.397932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510648 0.000000 3 C 2.540804 1.492389 0.000000 4 C 3.615131 2.512454 1.399642 0.000000 5 C 4.774361 3.782330 2.411144 1.386993 0.000000 6 C 5.135459 4.310132 2.817872 2.425416 1.386097 7 C 4.434998 3.795376 2.425614 2.779204 2.384010 8 C 3.133503 2.516610 1.399699 2.405266 2.756595 9 H 2.992951 2.724813 2.152954 3.390114 3.839756 10 H 5.140459 4.662149 3.404971 3.862553 3.367125 11 H 6.184050 5.391480 3.899227 3.405096 2.152693 12 Br 6.386622 5.370204 4.183474 2.866766 1.926915 13 H 3.837274 2.719508 2.152894 1.081476 2.146744 14 C 2.484419 1.337906 2.489823 3.162476 4.481688 15 C 3.923975 2.553406 3.081945 3.324167 4.459201 16 H 4.523265 3.279875 3.897755 4.305372 5.361436 17 H 4.525493 3.238814 3.775718 3.690895 4.819675 18 H 4.250378 2.751437 2.707613 2.746736 3.659500 19 H 2.633393 2.070644 3.453144 4.168073 5.518098 20 H 1.090855 2.158599 3.475529 4.488321 5.735099 21 H 1.094021 2.164876 2.824251 4.086267 5.055582 22 H 1.094577 2.159166 2.816849 3.598134 4.670323 6 7 8 9 10 6 C 0.000000 7 C 1.392562 0.000000 8 C 2.417765 1.389508 0.000000 9 H 3.393434 2.141111 1.083219 0.000000 10 H 2.142568 1.083355 2.146798 2.463495 0.000000 11 H 1.081362 2.156878 3.400526 4.288375 2.477403 12 Br 2.869439 4.166748 4.683460 5.766643 5.011988 13 H 3.400598 3.860588 3.389298 4.290054 4.943941 14 C 5.172694 4.783207 3.570543 3.755968 5.662745 15 C 5.241084 5.084002 4.124702 4.485094 5.981272 16 H 5.999420 5.709621 4.730832 4.910273 6.498741 17 H 5.806291 5.853653 4.970211 5.434404 6.817143 18 H 4.386278 4.353270 3.620525 4.147505 5.249728 19 H 6.210046 5.748665 4.462662 4.476817 6.581994 20 H 6.175086 5.475763 4.136347 3.894868 6.164263 21 H 5.120498 4.173453 2.896103 2.420323 4.677649 22 H 5.105338 4.576213 3.458544 3.511959 5.315024 11 12 13 14 15 11 H 0.000000 12 Br 2.978196 0.000000 13 H 4.292037 2.961422 0.000000 14 C 6.233314 5.845936 3.042060 0.000000 15 C 6.209970 5.557557 3.093543 1.499558 0.000000 16 H 6.940790 6.496555 4.168637 2.139870 1.094611 17 H 6.735669 5.583437 3.140261 2.150974 1.095261 18 H 5.292254 4.755395 2.714225 2.168563 1.089514 19 H 7.279921 6.837201 3.944164 1.087962 2.192960 20 H 7.235677 7.268038 4.534619 2.601898 4.098417 21 H 6.120101 6.819415 4.543729 3.213831 4.566032 22 H 6.103057 6.131788 3.744983 3.206424 4.576230 16 17 18 19 20 16 H 0.000000 17 H 1.753397 0.000000 18 H 1.768899 1.767683 0.000000 19 H 2.497682 2.591200 3.101187 0.000000 20 H 4.550324 4.606183 4.668682 2.280481 0.000000 21 H 5.038893 5.321861 4.767471 3.408852 1.768687 22 H 5.325470 5.018587 4.825984 3.395624 1.773261 21 22 21 H 0.000000 22 H 1.754927 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.457215 0.565075 1.422872 2 6 0 2.638885 -0.161451 0.381453 3 6 0 1.329629 0.466824 0.037445 4 6 0 0.130779 -0.224222 0.247711 5 6 0 -1.078193 0.383215 -0.057506 6 6 0 -1.145348 1.669537 -0.569494 7 6 0 0.047058 2.359592 -0.772521 8 6 0 1.268128 1.770900 -0.467293 9 1 0 2.183520 2.325003 -0.635795 10 1 0 0.016282 3.365462 -1.173689 11 1 0 -2.097026 2.126973 -0.802742 12 35 0 -2.712288 -0.592066 0.245080 13 1 0 0.151300 -1.225660 0.655498 14 6 0 3.075703 -1.294818 -0.179496 15 6 0 2.419526 -2.111198 -1.252637 16 1 0 3.115403 -2.274089 -2.081730 17 1 0 2.145879 -3.103816 -0.879242 18 1 0 1.520733 -1.641401 -1.650760 19 1 0 4.038702 -1.670997 0.159300 20 1 0 4.396478 0.045548 1.617402 21 1 0 3.692540 1.585415 1.105995 22 1 0 2.905993 0.649156 2.364776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3365465 0.4138153 0.3532457 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 801.7096437788 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 389 RedAO= T EigKep= 1.10D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409785/Gau-92269.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000518 -0.000244 0.000242 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. Inv3: Mode=1 IEnd= 10300827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 960 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-14 for 1016 960. Error on total polarization charges = 0.01756 SCF Done: E(RB3LYP) = -2961.93457075 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024470 0.000007392 0.000028817 2 6 0.000103758 -0.000013142 0.000035548 3 6 -0.000097347 -0.000017251 -0.000034416 4 6 0.000009919 0.000107438 -0.000024419 5 6 0.000059731 -0.000182966 0.000142053 6 6 -0.000050099 0.000101438 -0.000083898 7 6 -0.000020376 -0.000034153 0.000019300 8 6 0.000070176 -0.000025389 0.000010964 9 1 -0.000008329 0.000002624 0.000003877 10 1 0.000002566 0.000009464 -0.000007061 11 1 -0.000006056 -0.000026659 0.000015088 12 35 -0.000025412 0.000070657 -0.000049342 13 1 0.000015907 -0.000011532 -0.000005920 14 6 -0.000004511 -0.000014811 -0.000012493 15 6 -0.000016136 -0.000004044 -0.000017729 16 1 -0.000005363 -0.000005131 -0.000004465 17 1 0.000011152 -0.000005609 0.000017306 18 1 -0.000011737 0.000013739 -0.000001613 19 1 -0.000002036 0.000013917 -0.000000720 20 1 0.000004407 0.000006932 -0.000006035 21 1 -0.000007950 -0.000000879 -0.000020069 22 1 0.000002207 0.000007963 -0.000004773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182966 RMS 0.000045059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089962 RMS 0.000021177 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.55D-07 DEPred=-5.27D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.23D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00280 0.00632 0.00835 0.01426 0.01648 Eigenvalues --- 0.01729 0.02115 0.02176 0.02177 0.02209 Eigenvalues --- 0.02218 0.02236 0.02248 0.02268 0.03006 Eigenvalues --- 0.06984 0.07091 0.07154 0.07362 0.15668 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.16078 0.16192 Eigenvalues --- 0.18044 0.21187 0.22102 0.23125 0.24253 Eigenvalues --- 0.24992 0.25039 0.25170 0.26740 0.31339 Eigenvalues --- 0.32486 0.33186 0.34213 0.34282 0.34313 Eigenvalues --- 0.34358 0.34705 0.34916 0.35047 0.35582 Eigenvalues --- 0.35597 0.35823 0.35974 0.42277 0.43157 Eigenvalues --- 0.46573 0.46803 0.47751 0.52120 0.59775 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.24155069D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51033 -0.07594 -0.51313 0.07874 Iteration 1 RMS(Cart)= 0.00363294 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85471 0.00000 0.00013 -0.00003 0.00010 2.85481 R2 2.06142 -0.00000 -0.00001 -0.00000 -0.00002 2.06140 R3 2.06740 0.00000 -0.00013 0.00007 -0.00005 2.06735 R4 2.06845 -0.00000 -0.00005 0.00003 -0.00002 2.06843 R5 2.82021 -0.00005 -0.00014 -0.00011 -0.00026 2.81995 R6 2.52828 0.00002 -0.00002 0.00007 0.00005 2.52833 R7 2.64494 -0.00001 0.00026 -0.00014 0.00012 2.64506 R8 2.64505 -0.00000 -0.00007 0.00008 0.00001 2.64506 R9 2.62104 0.00002 -0.00049 0.00033 -0.00016 2.62088 R10 2.04369 -0.00000 -0.00019 0.00010 -0.00009 2.04361 R11 2.61934 0.00002 -0.00058 0.00040 -0.00018 2.61917 R12 3.64134 -0.00009 0.00052 -0.00048 0.00004 3.64138 R13 2.63156 -0.00004 0.00026 -0.00018 0.00007 2.63164 R14 2.04348 0.00000 -0.00015 0.00008 -0.00007 2.04341 R15 2.62579 -0.00004 -0.00013 0.00000 -0.00013 2.62566 R16 2.04724 0.00001 0.00001 0.00003 0.00003 2.04728 R17 2.04699 0.00000 -0.00005 0.00003 -0.00002 2.04697 R18 2.83375 0.00000 -0.00005 0.00003 -0.00001 2.83374 R19 2.05595 0.00000 0.00001 0.00000 0.00001 2.05596 R20 2.06852 -0.00000 -0.00004 0.00000 -0.00003 2.06848 R21 2.06974 0.00001 0.00005 -0.00000 0.00004 2.06979 R22 2.05888 -0.00001 -0.00007 0.00004 -0.00004 2.05884 A1 1.93940 0.00000 -0.00010 0.00001 -0.00009 1.93931 A2 1.94485 0.00003 0.00019 0.00003 0.00022 1.94507 A3 1.93625 0.00001 -0.00017 0.00019 0.00002 1.93627 A4 1.88665 -0.00002 -0.00003 -0.00014 -0.00016 1.88648 A5 1.89309 -0.00000 -0.00003 0.00001 -0.00001 1.89307 A6 1.86077 -0.00001 0.00014 -0.00013 0.00001 1.86078 A7 2.01715 0.00004 0.00028 0.00001 0.00029 2.01744 A8 2.11717 -0.00007 -0.00043 -0.00002 -0.00044 2.11672 A9 2.14887 0.00003 0.00014 0.00001 0.00015 2.14902 A10 2.10476 0.00001 0.00019 -0.00009 0.00010 2.10486 A11 2.11052 0.00002 -0.00002 0.00012 0.00010 2.11062 A12 2.06751 -0.00003 -0.00017 -0.00003 -0.00020 2.06730 A13 2.09130 0.00005 -0.00033 0.00037 0.00004 2.09133 A14 2.09161 -0.00001 0.00019 -0.00014 0.00004 2.09165 A15 2.10024 -0.00004 0.00014 -0.00022 -0.00009 2.10016 A16 2.12933 -0.00007 0.00085 -0.00069 0.00016 2.12949 A17 2.07484 0.00004 -0.00044 0.00034 -0.00010 2.07475 A18 2.07901 0.00004 -0.00041 0.00034 -0.00006 2.07895 A19 2.06261 0.00004 -0.00058 0.00044 -0.00014 2.06247 A20 2.11166 -0.00005 0.00052 -0.00048 0.00004 2.11171 A21 2.10891 0.00001 0.00006 0.00004 0.00010 2.10901 A22 2.10657 0.00000 0.00012 -0.00009 0.00003 2.10660 A23 2.08260 0.00000 -0.00001 0.00007 0.00005 2.08265 A24 2.09402 -0.00001 -0.00010 0.00002 -0.00008 2.09394 A25 2.10895 0.00001 0.00012 0.00000 0.00012 2.10907 A26 2.08926 -0.00001 0.00016 -0.00013 0.00003 2.08929 A27 2.08488 0.00000 -0.00028 0.00013 -0.00015 2.08472 A28 2.23746 0.00003 0.00055 -0.00016 0.00038 2.23784 A29 2.03905 -0.00001 -0.00025 0.00010 -0.00015 2.03890 A30 2.00637 -0.00002 -0.00030 0.00006 -0.00024 2.00613 A31 1.92291 -0.00001 -0.00019 -0.00002 -0.00020 1.92271 A32 1.93772 0.00002 -0.00014 0.00029 0.00016 1.93788 A33 1.96897 0.00000 0.00022 -0.00012 0.00009 1.96906 A34 1.85687 -0.00000 0.00001 -0.00001 0.00001 1.85688 A35 1.88792 -0.00000 0.00006 -0.00008 -0.00002 1.88790 A36 1.88521 -0.00001 0.00003 -0.00007 -0.00004 1.88516 D1 -3.14056 0.00000 -0.00050 0.00011 -0.00039 -3.14095 D2 0.00504 0.00000 0.00001 -0.00029 -0.00028 0.00476 D3 -1.03534 -0.00001 -0.00047 -0.00003 -0.00051 -1.03584 D4 2.11026 -0.00001 0.00003 -0.00043 -0.00040 2.10986 D5 1.03507 -0.00000 -0.00028 -0.00004 -0.00032 1.03474 D6 -2.10252 -0.00000 0.00022 -0.00044 -0.00022 -2.10274 D7 -2.07951 -0.00001 -0.00491 0.00018 -0.00472 -2.08424 D8 1.03128 -0.00001 -0.00464 -0.00006 -0.00470 1.02658 D9 1.05800 -0.00001 -0.00542 0.00059 -0.00484 1.05316 D10 -2.11439 -0.00001 -0.00516 0.00035 -0.00481 -2.11921 D11 -3.10096 0.00001 0.00066 0.00004 0.00070 -3.10026 D12 0.01275 0.00001 0.00012 0.00002 0.00014 0.01289 D13 0.04494 0.00001 0.00120 -0.00039 0.00082 0.04576 D14 -3.12453 0.00001 0.00066 -0.00040 0.00026 -3.12427 D15 3.12339 0.00000 0.00018 -0.00004 0.00013 3.12352 D16 -0.00875 0.00001 0.00081 -0.00019 0.00062 -0.00813 D17 0.01184 0.00000 -0.00008 0.00019 0.00011 0.01195 D18 -3.12030 0.00001 0.00055 0.00005 0.00060 -3.11970 D19 -3.12859 -0.00000 -0.00036 0.00020 -0.00016 -3.12875 D20 0.02795 0.00000 0.00003 0.00007 0.00010 0.02805 D21 -0.01715 -0.00000 -0.00010 -0.00004 -0.00014 -0.01729 D22 3.13939 0.00000 0.00029 -0.00017 0.00013 3.13951 D23 -0.00135 -0.00000 0.00021 -0.00021 0.00000 -0.00135 D24 -3.14008 -0.00000 0.00040 -0.00031 0.00009 -3.13998 D25 3.13074 -0.00001 -0.00043 -0.00006 -0.00049 3.13025 D26 -0.00798 -0.00001 -0.00024 -0.00016 -0.00040 -0.00838 D27 -0.00411 -0.00000 -0.00015 0.00006 -0.00008 -0.00419 D28 3.14041 0.00000 -0.00009 0.00010 0.00001 3.14042 D29 3.13461 -0.00000 -0.00034 0.00016 -0.00017 3.13444 D30 -0.00405 0.00000 -0.00028 0.00019 -0.00008 -0.00414 D31 -0.00117 0.00000 -0.00004 0.00009 0.00005 -0.00112 D32 3.13955 0.00000 -0.00018 0.00020 0.00002 3.13957 D33 3.13750 -0.00000 -0.00009 0.00006 -0.00004 3.13746 D34 -0.00496 0.00000 -0.00024 0.00017 -0.00007 -0.00503 D35 0.01196 0.00000 0.00016 -0.00010 0.00006 0.01202 D36 3.13865 -0.00000 -0.00022 0.00002 -0.00020 3.13845 D37 -3.12875 -0.00000 0.00030 -0.00021 0.00009 -3.12866 D38 -0.00207 -0.00000 -0.00008 -0.00009 -0.00017 -0.00224 D39 2.20641 0.00000 0.00174 0.00050 0.00224 2.20865 D40 -2.02428 0.00001 0.00156 0.00066 0.00222 -2.02206 D41 0.09464 0.00001 0.00165 0.00070 0.00235 0.09699 D42 -0.90775 0.00001 0.00228 0.00051 0.00279 -0.90495 D43 1.14475 0.00001 0.00210 0.00067 0.00277 1.14752 D44 -3.01951 0.00002 0.00219 0.00071 0.00290 -3.01661 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.011053 0.001800 NO RMS Displacement 0.003633 0.001200 NO Predicted change in Energy=-3.297312D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000433 0.019203 0.000459 2 6 0 0.000280 0.004282 1.511085 3 6 0 1.346443 0.002175 2.155023 4 6 0 1.737158 -1.054299 2.985916 5 6 0 3.000135 -1.050394 3.558968 6 6 0 3.905139 -0.024709 3.335489 7 6 0 3.518991 1.023133 2.503470 8 6 0 2.260438 1.034702 1.914867 9 1 0 1.980123 1.861365 1.273464 10 1 0 4.211028 1.835635 2.317402 11 1 0 4.885432 -0.037874 3.791692 12 35 0 3.510492 -2.519872 4.696175 13 1 0 1.056278 -1.873960 3.170443 14 6 0 -1.142821 -0.010898 2.206176 15 6 0 -1.324169 0.021765 3.694363 16 1 0 -2.000626 0.835525 3.974249 17 1 0 -1.787653 -0.903058 4.054272 18 1 0 -0.386309 0.159718 4.231377 19 1 0 -2.066586 -0.024456 1.631593 20 1 0 -1.018225 0.020523 -0.392024 21 1 0 0.515716 0.900749 -0.391061 22 1 0 0.524278 -0.854113 -0.399626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510700 0.000000 3 C 2.540967 1.492252 0.000000 4 C 3.617262 2.512462 1.399707 0.000000 5 C 4.776027 3.782234 2.411153 1.386908 0.000000 6 C 5.135937 4.310129 2.818004 2.425366 1.386003 7 C 4.433880 3.795288 2.425641 2.779102 2.383862 8 C 3.131731 2.516569 1.399705 2.405180 2.756418 9 H 2.989432 2.724884 2.152970 3.390077 3.839569 10 H 5.138488 4.662017 3.404966 3.862469 3.367033 11 H 6.184527 5.391442 3.899324 3.405000 2.152603 12 Br 6.389307 5.370078 4.183453 2.866636 1.926933 13 H 3.840509 2.719631 2.152941 1.081430 2.146577 14 C 2.484179 1.337932 2.489824 3.160848 4.480477 15 C 3.923928 2.553659 3.082551 3.321375 4.457293 16 H 4.523070 3.280514 3.899606 4.303402 5.360668 17 H 4.525276 3.238483 3.774805 3.686265 4.815594 18 H 4.250802 2.752018 2.708966 2.744836 3.658485 19 H 2.632773 2.070576 3.453036 4.166922 5.517153 20 H 1.090846 2.158574 3.475549 4.489750 5.736237 21 H 1.093993 2.165060 2.824904 4.088778 5.057867 22 H 1.094564 2.159220 2.816987 3.601811 4.673206 6 7 8 9 10 6 C 0.000000 7 C 1.392602 0.000000 8 C 2.417759 1.389439 0.000000 9 H 3.393363 2.140949 1.083211 0.000000 10 H 2.142650 1.083373 2.146702 2.463211 0.000000 11 H 1.081326 2.156944 3.400511 4.288286 2.477576 12 Br 2.869329 4.166643 4.683300 5.766474 5.011962 13 H 3.400438 3.860435 3.389216 4.290066 4.943807 14 C 5.172759 4.784359 3.572158 3.758736 5.664429 15 C 5.241814 5.086960 4.128203 4.490348 5.985362 16 H 6.002173 5.715292 4.736813 4.918632 6.506152 17 H 5.804828 5.854542 4.971821 5.437928 6.819189 18 H 4.387843 4.356893 3.624512 4.152692 5.254285 19 H 6.210054 5.749460 4.463765 4.478887 6.583215 20 H 6.175429 5.474984 4.135208 3.892639 6.162850 21 H 5.121703 4.172883 2.894703 2.416177 4.676015 22 H 5.105802 4.573874 3.455250 3.506071 5.311225 11 12 13 14 15 11 H 0.000000 12 Br 2.978064 0.000000 13 H 4.291804 2.961119 0.000000 14 C 6.233331 5.843660 3.039218 0.000000 15 C 6.210650 5.553151 3.087846 1.499551 0.000000 16 H 6.943626 6.492479 4.163181 2.139706 1.094594 17 H 6.734059 5.576420 3.132371 2.151096 1.095285 18 H 5.293734 4.751979 2.709702 2.168607 1.089493 19 H 7.279887 6.835390 3.942208 1.087967 2.192793 20 H 7.236025 7.269983 4.536937 2.601376 4.097824 21 H 6.121343 6.822704 4.547035 3.213641 4.566014 22 H 6.103527 6.136726 3.750800 3.206312 4.576534 16 17 18 19 20 16 H 0.000000 17 H 1.753406 0.000000 18 H 1.768855 1.767660 0.000000 19 H 2.496389 2.592127 3.100988 0.000000 20 H 4.549031 4.605928 4.668461 2.279497 0.000000 21 H 5.039064 5.321674 4.767568 3.408140 1.768552 22 H 5.325486 5.018429 4.827340 3.395108 1.773235 21 22 21 H 0.000000 22 H 1.754903 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.461200 0.567256 1.416785 2 6 0 2.639203 -0.161402 0.379677 3 6 0 1.329952 0.467193 0.036827 4 6 0 0.131030 -0.223914 0.246911 5 6 0 -1.077916 0.383835 -0.057397 6 6 0 -1.145344 1.670478 -0.568286 7 6 0 0.047071 2.360674 -0.771059 8 6 0 1.268158 1.771725 -0.466712 9 1 0 2.183426 2.326010 -0.635234 10 1 0 0.016284 3.366899 -1.171384 11 1 0 -2.097089 2.128066 -0.800799 12 35 0 -2.711920 -0.591653 0.245135 13 1 0 0.151486 -1.225475 0.654280 14 6 0 3.073510 -1.297141 -0.178479 15 6 0 2.414834 -2.116317 -1.247942 16 1 0 3.110191 -2.284537 -2.076385 17 1 0 2.138533 -3.106646 -0.870379 18 1 0 1.517281 -1.645822 -1.647979 19 1 0 4.036821 -1.673192 0.159587 20 1 0 4.400054 0.046793 1.610733 21 1 0 3.697628 1.586136 1.096150 22 1 0 2.912405 0.655288 2.359730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3364193 0.4140746 0.3531556 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 801.7404960402 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 389 RedAO= T EigKep= 1.09D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409785/Gau-92269.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000445 -0.000197 0.000186 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10245312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1058 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-14 for 1054 958. Error on total polarization charges = 0.01755 SCF Done: E(RB3LYP) = -2961.93457101 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017292 -0.000011154 0.000034598 2 6 0.000079021 -0.000021171 0.000002725 3 6 -0.000065769 -0.000047963 -0.000003461 4 6 -0.000030605 0.000132458 -0.000087072 5 6 0.000071518 -0.000251446 0.000190566 6 6 -0.000046432 0.000175252 -0.000131757 7 6 0.000039124 -0.000035038 0.000051365 8 6 0.000033059 0.000014288 -0.000003262 9 1 -0.000008653 -0.000000795 -0.000001579 10 1 0.000000313 -0.000003546 -0.000001495 11 1 0.000014696 -0.000020970 0.000021590 12 35 -0.000022268 0.000063297 -0.000043348 13 1 -0.000006877 -0.000021455 0.000002897 14 6 -0.000048623 0.000008755 -0.000007066 15 6 -0.000015082 -0.000013346 -0.000011860 16 1 -0.000008256 -0.000004262 -0.000000885 17 1 0.000013880 0.000002355 0.000011528 18 1 0.000002439 0.000009418 0.000004365 19 1 0.000004812 0.000009462 -0.000000607 20 1 0.000002605 0.000003591 -0.000004286 21 1 0.000002242 0.000008282 -0.000014924 22 1 0.000006148 0.000003989 -0.000008032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251446 RMS 0.000057056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097813 RMS 0.000023960 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.58D-07 DEPred=-3.30D-07 R= 7.81D-01 Trust test= 7.81D-01 RLast= 1.16D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00214 0.00633 0.00839 0.01428 0.01654 Eigenvalues --- 0.01732 0.02118 0.02174 0.02178 0.02209 Eigenvalues --- 0.02219 0.02236 0.02249 0.02268 0.03008 Eigenvalues --- 0.06980 0.07086 0.07160 0.07349 0.15347 Eigenvalues --- 0.15782 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16044 0.16100 Eigenvalues --- 0.16872 0.21699 0.22099 0.23145 0.23502 Eigenvalues --- 0.24480 0.24999 0.25162 0.25351 0.31321 Eigenvalues --- 0.32502 0.33011 0.34220 0.34282 0.34308 Eigenvalues --- 0.34360 0.34705 0.34933 0.35053 0.35586 Eigenvalues --- 0.35593 0.35824 0.36146 0.42320 0.42704 Eigenvalues --- 0.46179 0.46837 0.47707 0.54713 0.65165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.10796978D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.27571 -2.00000 0.72429 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00286742 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85481 -0.00001 0.00002 0.00001 0.00003 2.85483 R2 2.06140 0.00000 -0.00001 -0.00000 -0.00001 2.06139 R3 2.06735 0.00001 -0.00001 0.00002 0.00001 2.06736 R4 2.06843 0.00000 -0.00002 0.00001 -0.00001 2.06842 R5 2.81995 -0.00002 -0.00015 -0.00009 -0.00024 2.81970 R6 2.52833 0.00004 0.00005 0.00004 0.00009 2.52841 R7 2.64506 -0.00003 0.00002 -0.00004 -0.00002 2.64505 R8 2.64506 0.00003 0.00002 0.00006 0.00007 2.64513 R9 2.62088 0.00008 -0.00000 0.00010 0.00010 2.62097 R10 2.04361 0.00002 -0.00002 0.00004 0.00002 2.04363 R11 2.61917 0.00010 0.00000 0.00014 0.00014 2.61931 R12 3.64138 -0.00008 -0.00034 -0.00024 -0.00058 3.64079 R13 2.63164 -0.00006 -0.00005 -0.00008 -0.00013 2.63151 R14 2.04341 0.00002 -0.00000 0.00004 0.00004 2.04345 R15 2.62566 0.00001 -0.00007 0.00002 -0.00005 2.62561 R16 2.04728 -0.00000 0.00002 -0.00001 0.00001 2.04728 R17 2.04697 0.00000 -0.00000 -0.00000 -0.00000 2.04697 R18 2.83374 0.00001 0.00001 -0.00000 0.00001 2.83375 R19 2.05596 -0.00000 0.00000 -0.00001 -0.00001 2.05595 R20 2.06848 0.00000 -0.00001 -0.00001 -0.00002 2.06846 R21 2.06979 -0.00000 0.00001 -0.00000 0.00001 2.06980 R22 2.05884 0.00001 -0.00002 0.00004 0.00002 2.05886 A1 1.93931 0.00000 -0.00003 -0.00001 -0.00004 1.93927 A2 1.94507 0.00001 0.00017 -0.00000 0.00016 1.94524 A3 1.93627 0.00001 0.00003 0.00009 0.00012 1.93639 A4 1.88648 -0.00001 -0.00013 -0.00006 -0.00019 1.88629 A5 1.89307 -0.00000 -0.00001 0.00001 -0.00000 1.89307 A6 1.86078 -0.00001 -0.00003 -0.00003 -0.00006 1.86072 A7 2.01744 0.00001 0.00016 0.00010 0.00026 2.01769 A8 2.11672 -0.00003 -0.00031 -0.00006 -0.00037 2.11635 A9 2.14902 0.00002 0.00015 -0.00004 0.00011 2.14913 A10 2.10486 -0.00000 0.00006 -0.00004 0.00002 2.10488 A11 2.11062 0.00002 0.00008 0.00007 0.00014 2.11076 A12 2.06730 -0.00001 -0.00014 -0.00002 -0.00016 2.06715 A13 2.09133 0.00005 0.00017 0.00013 0.00029 2.09163 A14 2.09165 -0.00002 -0.00002 -0.00004 -0.00006 2.09159 A15 2.10016 -0.00003 -0.00015 -0.00008 -0.00023 2.09992 A16 2.12949 -0.00010 -0.00015 -0.00021 -0.00036 2.12912 A17 2.07475 0.00005 0.00007 0.00011 0.00018 2.07493 A18 2.07895 0.00005 0.00008 0.00010 0.00018 2.07913 A19 2.06247 0.00005 0.00006 0.00012 0.00019 2.06266 A20 2.11171 -0.00005 -0.00016 -0.00013 -0.00029 2.11141 A21 2.10901 -0.00000 0.00010 0.00001 0.00011 2.10911 A22 2.10660 0.00000 0.00001 -0.00000 0.00001 2.10660 A23 2.08265 -0.00000 0.00003 -0.00001 0.00003 2.08268 A24 2.09394 -0.00000 -0.00004 0.00001 -0.00003 2.09390 A25 2.10907 0.00000 0.00005 -0.00002 0.00003 2.10910 A26 2.08929 -0.00001 -0.00003 -0.00000 -0.00003 2.08927 A27 2.08472 0.00001 -0.00003 0.00002 -0.00001 2.08472 A28 2.23784 -0.00000 0.00021 -0.00008 0.00013 2.23797 A29 2.03890 -0.00000 -0.00009 0.00002 -0.00007 2.03884 A30 2.00613 0.00000 -0.00013 0.00006 -0.00007 2.00606 A31 1.92271 -0.00000 -0.00008 -0.00005 -0.00013 1.92258 A32 1.93788 0.00002 0.00014 0.00011 0.00025 1.93812 A33 1.96906 -0.00000 0.00004 -0.00003 0.00001 1.96907 A34 1.85688 -0.00001 -0.00000 0.00001 0.00000 1.85688 A35 1.88790 -0.00000 -0.00005 0.00003 -0.00003 1.88787 A36 1.88516 -0.00001 -0.00004 -0.00006 -0.00011 1.88506 D1 -3.14095 0.00000 -0.00025 -0.00037 -0.00062 -3.14156 D2 0.00476 0.00000 -0.00023 -0.00027 -0.00051 0.00425 D3 -1.03584 -0.00000 -0.00033 -0.00045 -0.00078 -1.03662 D4 2.10986 -0.00000 -0.00031 -0.00035 -0.00066 2.10920 D5 1.03474 -0.00000 -0.00024 -0.00043 -0.00067 1.03407 D6 -2.10274 -0.00000 -0.00022 -0.00034 -0.00056 -2.10330 D7 -2.08424 -0.00000 -0.00204 -0.00142 -0.00346 -2.08769 D8 1.02658 -0.00000 -0.00210 -0.00125 -0.00335 1.02323 D9 1.05316 -0.00000 -0.00206 -0.00152 -0.00357 1.04959 D10 -2.11921 -0.00000 -0.00212 -0.00135 -0.00347 -2.12267 D11 -3.10026 0.00001 0.00063 -0.00024 0.00039 -3.09987 D12 0.01289 0.00001 0.00026 -0.00005 0.00022 0.01311 D13 0.04576 0.00000 0.00065 -0.00014 0.00051 0.04627 D14 -3.12427 0.00000 0.00028 0.00005 0.00034 -3.12394 D15 3.12352 0.00000 0.00006 0.00007 0.00014 3.12366 D16 -0.00813 0.00000 0.00037 0.00010 0.00047 -0.00766 D17 0.01195 0.00000 0.00012 -0.00009 0.00003 0.01198 D18 -3.11970 0.00000 0.00043 -0.00007 0.00036 -3.11934 D19 -3.12875 0.00000 -0.00007 -0.00003 -0.00010 -3.12886 D20 0.02805 0.00000 0.00013 -0.00010 0.00003 0.02807 D21 -0.01729 -0.00000 -0.00013 0.00013 0.00000 -0.01728 D22 3.13951 -0.00000 0.00007 0.00007 0.00014 3.13965 D23 -0.00135 -0.00000 -0.00005 -0.00000 -0.00005 -0.00140 D24 -3.13998 -0.00000 0.00001 -0.00002 -0.00001 -3.13999 D25 3.13025 -0.00000 -0.00036 -0.00003 -0.00039 3.12987 D26 -0.00838 -0.00000 -0.00030 -0.00004 -0.00035 -0.00873 D27 -0.00419 0.00000 -0.00002 0.00006 0.00004 -0.00415 D28 3.14042 0.00000 0.00004 0.00001 0.00005 3.14047 D29 3.13444 0.00000 -0.00007 0.00008 0.00000 3.13444 D30 -0.00414 0.00000 -0.00002 0.00003 0.00001 -0.00412 D31 -0.00112 -0.00000 0.00001 -0.00002 -0.00001 -0.00113 D32 3.13957 0.00000 0.00005 0.00000 0.00005 3.13963 D33 3.13746 -0.00000 -0.00005 0.00003 -0.00002 3.13744 D34 -0.00503 0.00000 -0.00001 0.00005 0.00004 -0.00499 D35 0.01202 0.00000 0.00007 -0.00008 -0.00001 0.01201 D36 3.13845 -0.00000 -0.00013 -0.00001 -0.00014 3.13831 D37 -3.12866 -0.00000 0.00002 -0.00010 -0.00008 -3.12874 D38 -0.00224 -0.00000 -0.00017 -0.00003 -0.00021 -0.00244 D39 2.20865 0.00001 0.00153 0.00146 0.00299 2.21163 D40 -2.02206 0.00001 0.00155 0.00151 0.00306 -2.01900 D41 0.09699 0.00001 0.00162 0.00148 0.00311 0.10010 D42 -0.90495 0.00001 0.00188 0.00127 0.00316 -0.90180 D43 1.14752 0.00001 0.00191 0.00132 0.00323 1.15075 D44 -3.01661 0.00001 0.00198 0.00130 0.00328 -3.01334 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009283 0.001800 NO RMS Displacement 0.002867 0.001200 NO Predicted change in Energy=-1.940647D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000777 0.021684 0.000489 2 6 0 0.000496 0.004899 1.511109 3 6 0 1.346614 0.002522 2.154839 4 6 0 1.736283 -1.052796 2.987676 5 6 0 2.999241 -1.049449 3.560896 6 6 0 3.905276 -0.025021 3.335381 7 6 0 3.520330 1.021680 2.501483 8 6 0 2.261826 1.033594 1.912848 9 1 0 1.982411 1.859469 1.270040 10 1 0 4.213284 1.833051 2.313876 11 1 0 4.885549 -0.038560 3.791663 12 35 0 3.507866 -2.517176 4.700616 13 1 0 1.054646 -1.871563 3.173452 14 6 0 -1.142640 -0.011716 2.206201 15 6 0 -1.324219 0.019465 3.694396 16 1 0 -2.003687 0.830613 3.974536 17 1 0 -1.784257 -0.907192 4.054028 18 1 0 -0.386925 0.160688 4.231563 19 1 0 -2.066350 -0.025236 1.631541 20 1 0 -1.018723 0.022457 -0.391583 21 1 0 0.514170 0.904265 -0.390295 22 1 0 0.524694 -0.850535 -0.400981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510714 0.000000 3 C 2.541073 1.492122 0.000000 4 C 3.618725 2.512354 1.399698 0.000000 5 C 4.777440 3.782294 2.411393 1.386959 0.000000 6 C 5.136237 4.310009 2.818012 2.425233 1.386077 7 C 4.433188 3.795250 2.425673 2.778968 2.384002 8 C 3.130567 2.516590 1.399744 2.405093 2.756612 9 H 2.987013 2.724983 2.152988 3.390005 3.839761 10 H 5.137229 4.661992 3.404986 3.862338 3.367160 11 H 6.184886 5.391342 3.899352 3.404842 2.152513 12 Br 6.391211 5.369866 4.183404 2.866545 1.926625 13 H 3.842654 2.719508 2.152907 1.081443 2.146493 14 C 2.483976 1.337980 2.489825 3.159549 4.479650 15 C 3.923831 2.553786 3.082835 3.319016 4.455638 16 H 4.523170 3.281314 3.901480 4.302150 5.360505 17 H 4.524908 3.237852 3.773175 3.681372 4.810953 18 H 4.250931 2.752314 2.709788 2.743685 3.657916 19 H 2.632323 2.070570 3.452960 4.165933 5.516487 20 H 1.090842 2.158553 3.475555 4.490614 5.737169 21 H 1.093998 2.165193 2.825564 4.090762 5.060088 22 H 1.094561 2.159314 2.816998 3.604421 4.675406 6 7 8 9 10 6 C 0.000000 7 C 1.392535 0.000000 8 C 2.417683 1.389412 0.000000 9 H 3.393279 2.140919 1.083210 0.000000 10 H 2.142609 1.083376 2.146659 2.463146 0.000000 11 H 1.081347 2.156965 3.400497 4.288275 2.477644 12 Br 2.869258 4.166515 4.683186 5.766358 5.011848 13 H 3.400298 3.860310 3.389150 4.290025 4.943686 14 C 5.172686 4.785226 3.573390 3.760807 5.665747 15 C 5.241994 5.088923 4.130628 4.494098 5.988228 16 H 6.004705 5.720241 4.741978 4.925628 6.512558 17 H 5.802195 5.854023 4.972131 5.439925 6.819645 18 H 4.388693 4.359028 3.626884 4.155746 5.257019 19 H 6.209943 5.750115 4.464679 4.480542 6.584270 20 H 6.175620 5.474603 4.134586 3.891324 6.162115 21 H 5.122874 4.172909 2.894045 2.413475 4.675322 22 H 5.105899 4.572015 3.452734 3.501624 5.308275 11 12 13 14 15 11 H 0.000000 12 Br 2.977877 0.000000 13 H 4.291609 2.960968 0.000000 14 C 6.233256 5.841801 3.036885 0.000000 15 C 6.210802 5.549421 3.083241 1.499555 0.000000 16 H 6.946257 6.489383 4.158953 2.139609 1.094584 17 H 6.731246 5.569262 3.124867 2.151282 1.095292 18 H 5.294544 4.749775 2.706985 2.168621 1.089501 19 H 7.279781 6.833803 3.940435 1.087960 2.192744 20 H 7.236277 7.271192 4.538242 2.600963 4.097385 21 H 6.122634 6.825383 4.549464 3.213384 4.565879 22 H 6.103657 6.140301 3.754985 3.206403 4.576843 16 17 18 19 20 16 H 0.000000 17 H 1.753407 0.000000 18 H 1.768836 1.767604 0.000000 19 H 2.495201 2.593428 3.100830 0.000000 20 H 4.548216 4.605839 4.668164 2.278778 0.000000 21 H 5.039522 5.321292 4.767227 3.407474 1.768431 22 H 5.325797 5.018124 4.828466 3.394963 1.773229 21 22 21 H 0.000000 22 H 1.754864 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.464205 0.568598 1.412262 2 6 0 2.639417 -0.161431 0.378319 3 6 0 1.330243 0.467514 0.036383 4 6 0 0.131302 -0.223581 0.246339 5 6 0 -1.077892 0.384185 -0.057186 6 6 0 -1.145209 1.671247 -0.567234 7 6 0 0.047093 2.361529 -0.769916 8 6 0 1.268249 1.772398 -0.466327 9 1 0 2.183467 2.326746 -0.634901 10 1 0 0.016218 3.368039 -1.169529 11 1 0 -2.097093 2.128914 -0.799115 12 35 0 -2.711557 -0.591320 0.245159 13 1 0 0.151793 -1.225286 0.653384 14 6 0 3.071779 -1.298949 -0.177834 15 6 0 2.410947 -2.119996 -1.244533 16 1 0 3.106168 -2.293332 -2.072021 17 1 0 2.131266 -3.108116 -0.863663 18 1 0 1.515062 -1.648136 -1.646717 19 1 0 4.035218 -1.675109 0.159726 20 1 0 4.402565 0.047169 1.605978 21 1 0 3.701885 1.586283 1.088753 22 1 0 2.917153 0.659956 2.355900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3363348 0.4142899 0.3531061 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 801.7769257465 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 389 RedAO= T EigKep= 1.09D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409785/Gau-92269.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000308 -0.000155 0.000155 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10245312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1511 832. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 9.61D-15 for 990 956. Error on total polarization charges = 0.01754 SCF Done: E(RB3LYP) = -2961.93457122 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000713 -0.000004353 0.000010609 2 6 0.000018710 -0.000026878 -0.000020979 3 6 -0.000005281 -0.000019858 0.000018749 4 6 -0.000022249 0.000044352 -0.000050166 5 6 0.000018522 -0.000096904 0.000069313 6 6 -0.000010099 0.000083295 -0.000053699 7 6 0.000039219 -0.000010708 0.000029916 8 6 -0.000010363 0.000019245 -0.000014889 9 1 -0.000000260 -0.000002559 -0.000002310 10 1 -0.000000361 -0.000005155 0.000003194 11 1 0.000012021 -0.000001652 0.000008577 12 35 -0.000003074 0.000008588 -0.000003241 13 1 -0.000009746 -0.000009009 0.000003922 14 6 -0.000039839 0.000009078 0.000002283 15 6 -0.000008544 0.000001916 0.000002182 16 1 -0.000006968 -0.000006240 0.000000329 17 1 0.000008137 0.000000345 0.000001502 18 1 0.000002640 0.000003765 0.000002055 19 1 0.000005912 0.000008138 -0.000001555 20 1 0.000001335 -0.000001286 -0.000000164 21 1 0.000005379 0.000006297 -0.000003974 22 1 0.000004198 -0.000000415 -0.000001653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096904 RMS 0.000023935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064256 RMS 0.000012051 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.05D-07 DEPred=-1.94D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00173 0.00632 0.00828 0.01435 0.01659 Eigenvalues --- 0.01739 0.02119 0.02178 0.02203 0.02213 Eigenvalues --- 0.02219 0.02237 0.02249 0.02265 0.03051 Eigenvalues --- 0.07010 0.07081 0.07154 0.07341 0.13985 Eigenvalues --- 0.15863 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16026 0.16064 0.16119 Eigenvalues --- 0.16519 0.21723 0.22101 0.22218 0.23467 Eigenvalues --- 0.24794 0.24997 0.25191 0.25395 0.31326 Eigenvalues --- 0.32504 0.33217 0.34225 0.34283 0.34309 Eigenvalues --- 0.34358 0.34705 0.34947 0.35061 0.35591 Eigenvalues --- 0.35603 0.35825 0.36186 0.42314 0.42449 Eigenvalues --- 0.45849 0.46894 0.47685 0.54216 0.65571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.12729689D-07. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 1.98097 -1.44999 0.46902 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00099180 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85483 -0.00001 -0.00002 0.00001 -0.00001 2.85482 R2 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R3 2.06736 0.00001 0.00004 -0.00001 0.00003 2.06738 R4 2.06842 0.00000 0.00000 -0.00001 -0.00000 2.06842 R5 2.81970 0.00001 -0.00012 0.00008 -0.00004 2.81967 R6 2.52841 0.00004 0.00006 0.00002 0.00009 2.52850 R7 2.64505 -0.00001 -0.00007 0.00004 -0.00003 2.64501 R8 2.64513 0.00002 0.00007 -0.00001 0.00006 2.64519 R9 2.62097 0.00005 0.00017 -0.00006 0.00011 2.62108 R10 2.04363 0.00001 0.00006 -0.00003 0.00004 2.04367 R11 2.61931 0.00006 0.00022 -0.00006 0.00016 2.61947 R12 3.64079 -0.00001 -0.00059 0.00037 -0.00022 3.64058 R13 2.63151 -0.00003 -0.00016 0.00006 -0.00010 2.63141 R14 2.04345 0.00001 0.00007 -0.00002 0.00005 2.04350 R15 2.62561 0.00003 0.00001 0.00003 0.00004 2.62565 R16 2.04728 -0.00000 -0.00001 -0.00000 -0.00001 2.04727 R17 2.04697 -0.00000 0.00000 -0.00001 -0.00001 2.04696 R18 2.83375 0.00001 0.00001 0.00003 0.00004 2.83379 R19 2.05595 -0.00000 -0.00002 -0.00000 -0.00002 2.05592 R20 2.06846 -0.00000 -0.00000 -0.00001 -0.00001 2.06845 R21 2.06980 -0.00000 -0.00001 0.00001 0.00000 2.06980 R22 2.05886 0.00001 0.00003 -0.00002 0.00002 2.05888 A1 1.93927 -0.00000 0.00000 -0.00002 -0.00002 1.93925 A2 1.94524 0.00000 0.00006 -0.00001 0.00004 1.94528 A3 1.93639 0.00000 0.00011 -0.00007 0.00004 1.93643 A4 1.88629 0.00000 -0.00011 0.00006 -0.00005 1.88624 A5 1.89307 0.00000 0.00001 0.00000 0.00001 1.89308 A6 1.86072 -0.00000 -0.00007 0.00004 -0.00003 1.86070 A7 2.01769 -0.00001 0.00011 -0.00010 0.00001 2.01771 A8 2.11635 0.00000 -0.00015 0.00006 -0.00010 2.11626 A9 2.14913 0.00001 0.00004 0.00004 0.00008 2.14921 A10 2.10488 -0.00000 -0.00003 0.00003 -0.00000 2.10488 A11 2.11076 -0.00000 0.00009 -0.00007 0.00002 2.11078 A12 2.06715 0.00000 -0.00006 0.00004 -0.00002 2.06712 A13 2.09163 0.00001 0.00027 -0.00012 0.00015 2.09177 A14 2.09159 -0.00001 -0.00008 0.00003 -0.00005 2.09154 A15 2.09992 -0.00001 -0.00019 0.00009 -0.00010 2.09982 A16 2.12912 -0.00004 -0.00043 0.00018 -0.00024 2.12888 A17 2.07493 0.00002 0.00022 -0.00009 0.00013 2.07505 A18 2.07913 0.00002 0.00021 -0.00009 0.00012 2.07925 A19 2.06266 0.00002 0.00025 -0.00011 0.00014 2.06280 A20 2.11141 -0.00001 -0.00031 0.00017 -0.00013 2.11128 A21 2.10911 -0.00001 0.00006 -0.00006 -0.00001 2.10910 A22 2.10660 0.00000 -0.00000 0.00001 0.00000 2.10661 A23 2.08268 -0.00000 0.00000 -0.00002 -0.00002 2.08266 A24 2.09390 0.00000 0.00000 0.00001 0.00001 2.09392 A25 2.10910 -0.00000 -0.00002 -0.00000 -0.00003 2.10907 A26 2.08927 -0.00000 -0.00004 0.00005 0.00001 2.08928 A27 2.08472 0.00000 0.00006 -0.00005 0.00002 2.08474 A28 2.23797 -0.00000 -0.00005 0.00007 0.00002 2.23800 A29 2.03884 -0.00000 0.00001 -0.00005 -0.00004 2.03880 A30 2.00606 0.00000 0.00005 -0.00003 0.00002 2.00608 A31 1.92258 0.00000 -0.00003 0.00005 0.00001 1.92259 A32 1.93812 0.00000 0.00017 -0.00010 0.00007 1.93820 A33 1.96907 -0.00000 -0.00004 0.00002 -0.00002 1.96905 A34 1.85688 -0.00000 0.00000 -0.00001 -0.00001 1.85687 A35 1.88787 -0.00000 -0.00002 0.00004 0.00002 1.88789 A36 1.88506 -0.00000 -0.00009 0.00000 -0.00008 1.88498 D1 -3.14156 0.00000 -0.00043 0.00019 -0.00023 3.14139 D2 0.00425 -0.00000 -0.00037 -0.00015 -0.00052 0.00374 D3 -1.03662 0.00000 -0.00053 0.00025 -0.00028 -1.03690 D4 2.10920 -0.00000 -0.00046 -0.00010 -0.00056 2.10864 D5 1.03407 0.00000 -0.00051 0.00025 -0.00026 1.03381 D6 -2.10330 -0.00000 -0.00045 -0.00009 -0.00054 -2.10384 D7 -2.08769 0.00000 -0.00118 0.00029 -0.00089 -2.08858 D8 1.02323 -0.00000 -0.00108 -0.00003 -0.00111 1.02212 D9 1.04959 0.00001 -0.00124 0.00064 -0.00060 1.04898 D10 -2.12267 0.00000 -0.00114 0.00032 -0.00082 -2.12349 D11 -3.09987 0.00000 0.00005 0.00025 0.00030 -3.09957 D12 0.01311 0.00000 0.00015 0.00009 0.00024 0.01335 D13 0.04627 -0.00000 0.00012 -0.00012 -0.00000 0.04627 D14 -3.12394 -0.00000 0.00021 -0.00027 -0.00006 -3.12400 D15 3.12366 -0.00000 0.00007 -0.00016 -0.00009 3.12357 D16 -0.00766 -0.00000 0.00017 -0.00023 -0.00006 -0.00772 D17 0.01198 0.00000 -0.00002 0.00015 0.00012 0.01210 D18 -3.11934 0.00000 0.00007 0.00008 0.00015 -3.11918 D19 -3.12886 0.00000 -0.00003 0.00011 0.00009 -3.12877 D20 0.02807 0.00000 -0.00002 0.00010 0.00008 0.02815 D21 -0.01728 -0.00000 0.00007 -0.00020 -0.00013 -0.01741 D22 3.13965 -0.00000 0.00007 -0.00021 -0.00013 3.13951 D23 -0.00140 -0.00000 -0.00005 0.00001 -0.00004 -0.00144 D24 -3.13999 -0.00000 -0.00005 0.00001 -0.00004 -3.14004 D25 3.12987 0.00000 -0.00015 0.00008 -0.00007 3.12979 D26 -0.00873 0.00000 -0.00015 0.00008 -0.00007 -0.00880 D27 -0.00415 -0.00000 0.00008 -0.00012 -0.00004 -0.00419 D28 3.14047 0.00000 0.00005 -0.00002 0.00003 3.14051 D29 3.13444 0.00000 0.00008 -0.00012 -0.00004 3.13440 D30 -0.00412 0.00000 0.00005 -0.00002 0.00004 -0.00409 D31 -0.00113 0.00000 -0.00003 0.00007 0.00004 -0.00109 D32 3.13963 0.00000 0.00004 0.00005 0.00010 3.13972 D33 3.13744 -0.00000 -0.00001 -0.00003 -0.00004 3.13740 D34 -0.00499 0.00000 0.00007 -0.00005 0.00002 -0.00497 D35 0.01201 0.00000 -0.00004 0.00009 0.00005 0.01206 D36 3.13831 0.00000 -0.00004 0.00010 0.00005 3.13836 D37 -3.12874 -0.00000 -0.00012 0.00011 -0.00001 -3.12875 D38 -0.00244 0.00000 -0.00012 0.00012 -0.00000 -0.00245 D39 2.21163 0.00001 0.00188 0.00026 0.00214 2.21377 D40 -2.01900 0.00001 0.00196 0.00021 0.00218 -2.01682 D41 0.10010 0.00000 0.00195 0.00016 0.00211 0.10221 D42 -0.90180 0.00001 0.00179 0.00041 0.00219 -0.89960 D43 1.15075 0.00001 0.00187 0.00036 0.00224 1.15299 D44 -3.01334 0.00000 0.00186 0.00031 0.00217 -3.01117 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003792 0.001800 NO RMS Displacement 0.000992 0.001200 YES Predicted change in Energy=-5.153416D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000768 0.022367 0.000586 2 6 0 0.000529 0.004949 1.511191 3 6 0 1.346632 0.002566 2.154910 4 6 0 1.736097 -1.052492 2.988141 5 6 0 2.999106 -1.049395 3.561388 6 6 0 3.905360 -0.025178 3.335260 7 6 0 3.520717 1.021216 2.500923 8 6 0 2.262172 1.033249 1.912327 9 1 0 1.982987 1.858875 1.269105 10 1 0 4.213944 1.832244 2.312874 11 1 0 4.885686 -0.038819 3.791484 12 35 0 3.507363 -2.516672 4.701659 13 1 0 1.054236 -1.871024 3.174248 14 6 0 -1.142702 -0.011859 2.206211 15 6 0 -1.324442 0.019065 3.694412 16 1 0 -2.005694 0.828740 3.974448 17 1 0 -1.782430 -0.908554 4.054185 18 1 0 -0.387470 0.162368 4.231610 19 1 0 -2.066331 -0.025290 1.631441 20 1 0 -1.018724 0.022867 -0.391455 21 1 0 0.513754 0.905353 -0.389884 22 1 0 0.525087 -0.849432 -0.401293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510706 0.000000 3 C 2.541062 1.492104 0.000000 4 C 3.619048 2.512321 1.399680 0.000000 5 C 4.777785 3.782382 2.411529 1.387016 0.000000 6 C 5.136161 4.309970 2.817993 2.425195 1.386164 7 C 4.432859 3.795272 2.425699 2.778942 2.384134 8 C 3.130101 2.516612 1.399773 2.405087 2.756788 9 H 2.986166 2.725030 2.153016 3.390000 3.839934 10 H 5.136743 4.662035 3.405018 3.862307 3.367263 11 H 6.184827 5.391327 3.899357 3.404821 2.152531 12 Br 6.391697 5.369873 4.183449 2.866592 1.926511 13 H 3.843188 2.719436 2.152878 1.081463 2.146501 14 C 2.483942 1.338026 2.489905 3.159401 4.479683 15 C 3.923835 2.553860 3.083014 3.318727 4.455599 16 H 4.523444 3.281950 3.902739 4.302654 5.361532 17 H 4.524666 3.237322 3.772058 3.679294 4.808926 18 H 4.250965 2.752454 2.710226 2.744383 3.658751 19 H 2.632207 2.070576 3.452986 4.165842 5.516533 20 H 1.090840 2.158532 3.475529 4.490780 5.737393 21 H 1.094013 2.165228 2.825719 4.091251 5.060689 22 H 1.094561 2.159334 2.816916 3.605002 4.675853 6 7 8 9 10 6 C 0.000000 7 C 1.392483 0.000000 8 C 2.417659 1.389434 0.000000 9 H 3.393253 2.140948 1.083207 0.000000 10 H 2.142548 1.083371 2.146683 2.463195 0.000000 11 H 1.081372 2.156933 3.400498 4.288274 2.477579 12 Br 2.869318 4.166541 4.683247 5.766416 5.011848 13 H 3.400291 3.860304 3.389152 4.290022 4.943674 14 C 5.172800 4.785559 3.573763 3.761349 5.666194 15 C 5.242306 5.089625 4.131366 4.495120 5.989155 16 H 6.006521 5.722721 4.744348 4.928451 6.515500 17 H 5.800704 5.853205 4.971615 5.440009 6.819138 18 H 4.389420 4.359682 3.627410 4.156157 5.257665 19 H 6.210000 5.750329 4.464901 4.480887 6.584576 20 H 6.175542 5.474402 4.134315 3.890843 6.161823 21 H 5.123044 4.172771 2.893700 2.412488 4.674980 22 H 5.105631 4.571212 3.451781 3.500090 5.307142 11 12 13 14 15 11 H 0.000000 12 Br 2.977910 0.000000 13 H 4.291615 2.961026 0.000000 14 C 6.233400 5.841614 3.036467 0.000000 15 C 6.211156 5.548950 3.082388 1.499576 0.000000 16 H 6.948183 6.489561 4.158391 2.139631 1.094577 17 H 6.729726 5.566613 3.122069 2.151354 1.095293 18 H 5.295314 4.750570 2.707621 2.168633 1.089510 19 H 7.279870 6.833687 3.940168 1.087948 2.192765 20 H 7.236217 7.271487 4.538527 2.600855 4.097290 21 H 6.122834 6.826109 4.550102 3.213228 4.565736 22 H 6.103384 6.141154 3.756081 3.206576 4.577100 16 17 18 19 20 16 H 0.000000 17 H 1.753395 0.000000 18 H 1.768851 1.767560 0.000000 19 H 2.494539 2.594309 3.100752 0.000000 20 H 4.548038 4.605921 4.668048 2.278576 0.000000 21 H 5.039928 5.320946 4.766805 3.407153 1.768410 22 H 5.326183 5.017910 4.829108 3.395095 1.773233 21 22 21 H 0.000000 22 H 1.754859 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.464826 0.569150 1.411144 2 6 0 2.639437 -0.161456 0.378099 3 6 0 1.330294 0.467535 0.036211 4 6 0 0.131349 -0.223512 0.246187 5 6 0 -1.077986 0.384197 -0.057149 6 6 0 -1.145150 1.671416 -0.567058 7 6 0 0.047089 2.361720 -0.769683 8 6 0 1.268288 1.772548 -0.466245 9 1 0 2.183496 2.326937 -0.634722 10 1 0 0.016161 3.368307 -1.169082 11 1 0 -2.097071 2.129139 -0.798794 12 35 0 -2.711556 -0.591254 0.245149 13 1 0 0.151872 -1.225262 0.653175 14 6 0 3.071553 -1.299369 -0.177548 15 6 0 2.410388 -2.120965 -1.243648 16 1 0 3.106090 -2.296676 -2.070220 17 1 0 2.128684 -3.108062 -0.861616 18 1 0 1.515627 -1.648255 -1.647359 19 1 0 4.035050 -1.675382 0.159971 20 1 0 4.403024 0.047495 1.605031 21 1 0 3.702894 1.586455 1.086676 22 1 0 2.918113 0.661612 2.354870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3362958 0.4143193 0.3530755 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 801.7735490270 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 389 RedAO= T EigKep= 1.09D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409785/Gau-92269.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000100 -0.000024 0.000029 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10234227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1055 372. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 1.15D-14 for 994 955. Error on total polarization charges = 0.01754 SCF Done: E(RB3LYP) = -2961.93457128 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005014 -0.000008817 -0.000002921 2 6 -0.000018419 0.000002716 -0.000002993 3 6 0.000018569 -0.000006056 0.000002250 4 6 -0.000006488 -0.000003884 -0.000000732 5 6 -0.000004782 0.000008925 -0.000003804 6 6 0.000003695 -0.000002356 0.000001845 7 6 0.000006412 0.000001709 0.000004236 8 6 -0.000012722 0.000006566 0.000000269 9 1 0.000001253 -0.000000642 0.000000173 10 1 -0.000000385 -0.000000845 0.000002588 11 1 0.000001096 0.000003653 0.000001916 12 35 0.000001086 -0.000003316 0.000004812 13 1 -0.000004795 0.000000832 0.000002605 14 6 -0.000000318 0.000012345 -0.000003534 15 6 -0.000000981 -0.000002794 0.000000176 16 1 -0.000001859 -0.000004664 -0.000003982 17 1 0.000002466 -0.000002219 0.000000387 18 1 0.000004619 0.000000457 -0.000000794 19 1 0.000001387 0.000002369 -0.000003188 20 1 0.000001001 -0.000002373 -0.000001054 21 1 0.000002007 -0.000000309 0.000003097 22 1 0.000002146 -0.000001295 -0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018569 RMS 0.000005086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017168 RMS 0.000004056 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.00D-08 DEPred=-5.15D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.75D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00142 0.00616 0.00660 0.01459 0.01668 Eigenvalues --- 0.01804 0.02128 0.02181 0.02191 0.02212 Eigenvalues --- 0.02219 0.02238 0.02249 0.02270 0.03137 Eigenvalues --- 0.06980 0.07089 0.07150 0.07356 0.14974 Eigenvalues --- 0.15899 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16055 0.16083 0.16253 Eigenvalues --- 0.16804 0.21031 0.22145 0.22983 0.23842 Eigenvalues --- 0.24938 0.25001 0.25103 0.27122 0.31334 Eigenvalues --- 0.32511 0.33299 0.34227 0.34281 0.34326 Eigenvalues --- 0.34366 0.34705 0.34980 0.35055 0.35590 Eigenvalues --- 0.35624 0.35828 0.36020 0.42242 0.42774 Eigenvalues --- 0.45763 0.46871 0.47699 0.51654 0.61847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.29020587D-08. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.27893 -0.24374 -0.03519 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037551 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85482 -0.00000 -0.00000 0.00000 -0.00000 2.85482 R2 2.06139 0.00000 -0.00000 0.00000 0.00000 2.06139 R3 2.06738 -0.00000 0.00001 -0.00001 0.00000 2.06739 R4 2.06842 0.00000 -0.00000 0.00000 0.00000 2.06842 R5 2.81967 0.00001 -0.00002 0.00002 0.00000 2.81967 R6 2.52850 -0.00001 0.00003 -0.00003 0.00000 2.52850 R7 2.64501 -0.00000 -0.00001 -0.00000 -0.00001 2.64500 R8 2.64519 0.00000 0.00002 -0.00001 0.00001 2.64520 R9 2.62108 0.00000 0.00003 -0.00001 0.00002 2.62110 R10 2.04367 0.00000 0.00001 0.00000 0.00001 2.04368 R11 2.61947 0.00000 0.00005 -0.00001 0.00004 2.61951 R12 3.64058 0.00001 -0.00008 0.00004 -0.00004 3.64054 R13 2.63141 -0.00000 -0.00003 0.00001 -0.00002 2.63139 R14 2.04350 0.00000 0.00001 -0.00000 0.00001 2.04351 R15 2.62565 0.00001 0.00001 0.00001 0.00002 2.62567 R16 2.04727 -0.00000 -0.00000 -0.00000 -0.00000 2.04727 R17 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04696 R18 2.83379 -0.00000 0.00001 -0.00001 0.00001 2.83379 R19 2.05592 -0.00000 -0.00001 0.00000 -0.00000 2.05592 R20 2.06845 -0.00000 -0.00000 -0.00001 -0.00001 2.06844 R21 2.06980 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.05888 0.00000 0.00001 0.00001 0.00002 2.05889 A1 1.93925 0.00000 -0.00001 0.00001 0.00000 1.93925 A2 1.94528 -0.00001 0.00002 -0.00004 -0.00002 1.94526 A3 1.93643 0.00000 0.00001 0.00001 0.00002 1.93645 A4 1.88624 0.00000 -0.00002 0.00002 -0.00000 1.88624 A5 1.89308 -0.00000 0.00000 -0.00000 0.00000 1.89308 A6 1.86070 0.00000 -0.00001 0.00001 -0.00000 1.86069 A7 2.01771 0.00000 0.00001 0.00000 0.00002 2.01772 A8 2.11626 0.00002 -0.00004 0.00006 0.00002 2.11628 A9 2.14921 -0.00002 0.00003 -0.00007 -0.00004 2.14917 A10 2.10488 -0.00001 -0.00000 -0.00002 -0.00002 2.10486 A11 2.11078 0.00000 0.00001 0.00000 0.00001 2.11079 A12 2.06712 0.00001 -0.00001 0.00002 0.00001 2.06714 A13 2.09177 -0.00000 0.00005 -0.00003 0.00002 2.09179 A14 2.09154 0.00000 -0.00002 0.00000 -0.00001 2.09153 A15 2.09982 0.00000 -0.00004 0.00003 -0.00000 2.09982 A16 2.12888 0.00000 -0.00008 0.00004 -0.00004 2.12884 A17 2.07505 -0.00000 0.00004 -0.00002 0.00003 2.07508 A18 2.07925 -0.00000 0.00004 -0.00002 0.00002 2.07926 A19 2.06280 -0.00000 0.00005 -0.00002 0.00003 2.06283 A20 2.11128 0.00000 -0.00005 0.00003 -0.00002 2.11126 A21 2.10910 -0.00000 0.00000 -0.00001 -0.00001 2.10909 A22 2.10661 -0.00000 0.00000 0.00000 0.00000 2.10661 A23 2.08266 -0.00000 -0.00000 -0.00000 -0.00001 2.08265 A24 2.09392 0.00000 0.00000 0.00000 0.00001 2.09393 A25 2.10907 -0.00000 -0.00001 -0.00001 -0.00001 2.10906 A26 2.08928 0.00000 0.00000 0.00001 0.00001 2.08928 A27 2.08474 0.00000 0.00001 0.00000 0.00001 2.08474 A28 2.23800 -0.00002 0.00001 -0.00008 -0.00007 2.23793 A29 2.03880 0.00001 -0.00001 0.00003 0.00002 2.03882 A30 2.00608 0.00001 0.00000 0.00005 0.00005 2.00613 A31 1.92259 -0.00000 -0.00000 0.00000 0.00000 1.92259 A32 1.93820 0.00000 0.00003 0.00000 0.00003 1.93823 A33 1.96905 -0.00000 -0.00001 -0.00003 -0.00003 1.96902 A34 1.85687 0.00000 -0.00000 0.00001 0.00001 1.85688 A35 1.88789 0.00000 0.00000 0.00002 0.00003 1.88792 A36 1.88498 -0.00000 -0.00003 -0.00001 -0.00003 1.88494 D1 3.14139 -0.00000 -0.00009 -0.00013 -0.00021 3.14117 D2 0.00374 0.00000 -0.00016 0.00009 -0.00007 0.00366 D3 -1.03690 -0.00000 -0.00010 -0.00012 -0.00023 -1.03713 D4 2.10864 0.00000 -0.00018 0.00009 -0.00009 2.10855 D5 1.03381 -0.00000 -0.00010 -0.00013 -0.00023 1.03358 D6 -2.10384 0.00000 -0.00017 0.00008 -0.00009 -2.10393 D7 -2.08858 0.00000 -0.00037 0.00018 -0.00019 -2.08878 D8 1.02212 0.00000 -0.00043 0.00039 -0.00004 1.02208 D9 1.04898 -0.00000 -0.00029 -0.00004 -0.00034 1.04865 D10 -2.12349 0.00000 -0.00035 0.00017 -0.00018 -2.12368 D11 -3.09957 -0.00001 0.00010 -0.00038 -0.00029 -3.09986 D12 0.01335 -0.00000 0.00007 -0.00014 -0.00007 0.01328 D13 0.04627 -0.00000 0.00002 -0.00015 -0.00014 0.04613 D14 -3.12400 -0.00000 -0.00001 0.00009 0.00008 -3.12392 D15 3.12357 0.00000 -0.00002 0.00007 0.00006 3.12362 D16 -0.00772 -0.00000 0.00000 0.00003 0.00003 -0.00768 D17 0.01210 -0.00000 0.00004 -0.00013 -0.00010 0.01200 D18 -3.11918 -0.00000 0.00006 -0.00017 -0.00012 -3.11930 D19 -3.12877 -0.00000 0.00002 -0.00007 -0.00005 -3.12883 D20 0.02815 -0.00000 0.00002 -0.00011 -0.00008 0.02807 D21 -0.01741 0.00000 -0.00004 0.00013 0.00010 -0.01731 D22 3.13951 0.00000 -0.00003 0.00010 0.00007 3.13958 D23 -0.00144 0.00000 -0.00001 0.00004 0.00002 -0.00142 D24 -3.14004 0.00000 -0.00001 0.00004 0.00003 -3.14001 D25 3.12979 0.00000 -0.00003 0.00008 0.00004 3.12984 D26 -0.00880 0.00000 -0.00003 0.00008 0.00005 -0.00876 D27 -0.00419 0.00000 -0.00001 0.00006 0.00005 -0.00414 D28 3.14051 -0.00000 0.00001 -0.00001 -0.00000 3.14051 D29 3.13440 0.00000 -0.00001 0.00006 0.00005 3.13445 D30 -0.00409 -0.00000 0.00001 -0.00002 -0.00001 -0.00409 D31 -0.00109 -0.00000 0.00001 -0.00006 -0.00005 -0.00114 D32 3.13972 -0.00000 0.00003 -0.00007 -0.00004 3.13968 D33 3.13740 0.00000 -0.00001 0.00001 0.00000 3.13740 D34 -0.00497 0.00000 0.00001 0.00000 0.00001 -0.00496 D35 0.01206 -0.00000 0.00001 -0.00004 -0.00002 0.01204 D36 3.13836 0.00000 0.00001 -0.00000 0.00001 3.13837 D37 -3.12875 -0.00000 -0.00001 -0.00003 -0.00003 -3.12878 D38 -0.00245 0.00000 -0.00001 0.00001 -0.00000 -0.00245 D39 2.21377 0.00000 0.00070 0.00020 0.00090 2.21467 D40 -2.01682 0.00001 0.00072 0.00022 0.00093 -2.01589 D41 0.10221 0.00000 0.00070 0.00019 0.00089 0.10310 D42 -0.89960 0.00000 0.00072 -0.00003 0.00069 -0.89892 D43 1.15299 0.00000 0.00074 -0.00002 0.00072 1.15371 D44 -3.01117 -0.00000 0.00072 -0.00005 0.00067 -3.01049 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001943 0.001800 NO RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-1.141510D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000826 0.022499 0.000511 2 6 0 0.000513 0.005117 1.511115 3 6 0 1.346627 0.002642 2.154819 4 6 0 1.735902 -1.052323 2.988245 5 6 0 2.998895 -1.049332 3.561558 6 6 0 3.905290 -0.025245 3.335283 7 6 0 3.520806 1.021098 2.500828 8 6 0 2.262277 1.033218 1.912176 9 1 0 1.983214 1.858804 1.268852 10 1 0 4.214143 1.832016 2.312721 11 1 0 4.885602 -0.038943 3.791549 12 35 0 3.506916 -2.516483 4.702058 13 1 0 1.053893 -1.870711 3.174477 14 6 0 -1.142681 -0.011744 2.206195 15 6 0 -1.324239 0.018868 3.694428 16 1 0 -2.006100 0.827957 3.974648 17 1 0 -1.781402 -0.909161 4.054199 18 1 0 -0.387281 0.162855 4.231483 19 1 0 -2.066350 -0.025179 1.631492 20 1 0 -1.018792 0.022853 -0.391504 21 1 0 0.513557 0.905561 -0.389974 22 1 0 0.525146 -0.849223 -0.401386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510705 0.000000 3 C 2.541076 1.492106 0.000000 4 C 3.619119 2.512302 1.399673 0.000000 5 C 4.777887 3.782389 2.411546 1.387029 0.000000 6 C 5.136217 4.309964 2.817983 2.425194 1.386183 7 C 4.432908 3.795287 2.425702 2.778944 2.384160 8 C 3.130120 2.516628 1.399778 2.405094 2.756824 9 H 2.986154 2.725059 2.153025 3.390005 3.839969 10 H 5.136792 4.662060 3.405024 3.862307 3.367281 11 H 6.184895 5.391327 3.899354 3.404827 2.152543 12 Br 6.391810 5.369864 4.183452 2.866603 1.926489 13 H 3.843272 2.719396 2.152870 1.081470 2.146516 14 C 2.483959 1.338026 2.489880 3.159217 4.479537 15 C 3.923832 2.553823 3.082885 3.318223 4.455131 16 H 4.523677 3.282157 3.903037 4.302444 5.361421 17 H 4.524470 3.237036 3.771418 3.678067 4.807659 18 H 4.250903 2.752393 2.710099 2.744122 3.658468 19 H 2.632254 2.070587 3.452977 4.165684 5.516407 20 H 1.090840 2.158532 3.475540 4.490774 5.737429 21 H 1.094014 2.165215 2.825817 4.091430 5.060940 22 H 1.094562 2.159351 2.816858 3.605104 4.675938 6 7 8 9 10 6 C 0.000000 7 C 1.392472 0.000000 8 C 2.417658 1.389443 0.000000 9 H 3.393251 2.140959 1.083205 0.000000 10 H 2.142532 1.083369 2.146694 2.463215 0.000000 11 H 1.081378 2.156923 3.400501 4.288275 2.477554 12 Br 2.869327 4.166544 4.683262 5.766429 5.011840 13 H 3.400304 3.860314 3.389160 4.290027 4.943682 14 C 5.172720 4.785570 3.573812 3.761487 5.666248 15 C 5.242032 5.089558 4.131395 4.495333 5.989181 16 H 6.006768 5.723297 4.744994 4.929361 6.516253 17 H 5.799707 5.852543 4.971161 5.439864 6.818603 18 H 4.389159 4.359459 3.627241 4.156040 5.257456 19 H 6.209942 5.750369 4.464974 4.481056 6.584666 20 H 6.175584 5.474489 4.134392 3.890956 6.161941 21 H 5.123260 4.172964 2.893823 2.412523 4.675170 22 H 5.105585 4.571096 3.451633 3.499866 5.306987 11 12 13 14 15 11 H 0.000000 12 Br 2.977920 0.000000 13 H 4.291637 2.961055 0.000000 14 C 6.233321 5.841387 3.036160 0.000000 15 C 6.210869 5.548277 3.081618 1.499579 0.000000 16 H 6.948424 6.489048 4.157720 2.139630 1.094570 17 H 6.728685 5.565026 3.120478 2.151381 1.095296 18 H 5.295050 4.750270 2.707330 2.168619 1.089519 19 H 7.279812 6.833466 3.939887 1.087946 2.192800 20 H 7.236271 7.271495 4.538484 2.600881 4.097334 21 H 6.123071 6.826374 4.550271 3.213202 4.565748 22 H 6.103345 6.141323 3.756302 3.206633 4.577061 16 17 18 19 20 16 H 0.000000 17 H 1.753396 0.000000 18 H 1.768870 1.767547 0.000000 19 H 2.494364 2.594635 3.100739 0.000000 20 H 4.548214 4.605920 4.668021 2.278639 0.000000 21 H 5.040300 5.320783 4.766654 3.407128 1.768409 22 H 5.326332 5.017568 4.829109 3.395216 1.773234 21 22 21 H 0.000000 22 H 1.754859 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.465096 0.569041 1.410861 2 6 0 2.639506 -0.161500 0.377932 3 6 0 1.330364 0.467583 0.036200 4 6 0 0.131429 -0.223482 0.246131 5 6 0 -1.077935 0.384247 -0.057104 6 6 0 -1.145077 1.671531 -0.566901 7 6 0 0.047150 2.361819 -0.769568 8 6 0 1.268368 1.772613 -0.466225 9 1 0 2.183575 2.326993 -0.634726 10 1 0 0.016205 3.368424 -1.168914 11 1 0 -2.097006 2.129288 -0.798569 12 35 0 -2.711491 -0.591197 0.245162 13 1 0 0.151976 -1.225289 0.652995 14 6 0 3.071352 -1.299539 -0.177669 15 6 0 2.409700 -2.121195 -1.243424 16 1 0 3.105374 -2.297879 -2.069804 17 1 0 2.127147 -3.107873 -0.860929 18 1 0 1.515348 -1.647988 -1.647479 19 1 0 4.034828 -1.675700 0.159739 20 1 0 4.403179 0.047192 1.604784 21 1 0 3.703392 1.586243 1.086237 22 1 0 2.918446 0.661771 2.354599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3362889 0.4143493 0.3530828 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 801.7805292367 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 389 RedAO= T EigKep= 1.09D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409785/Gau-92269.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000020 0.000028 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10234227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1216 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-14 for 988 955. Error on total polarization charges = 0.01754 SCF Done: E(RB3LYP) = -2961.93457127 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0016 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005462 0.000001651 -0.000002615 2 6 -0.000014079 -0.000008773 -0.000005436 3 6 0.000014005 0.000009240 0.000005970 4 6 0.000003318 -0.000015798 0.000006563 5 6 -0.000008209 0.000026742 -0.000019538 6 6 0.000003545 -0.000016647 0.000016146 7 6 -0.000002169 0.000003798 -0.000003391 8 6 -0.000007082 -0.000002239 -0.000000067 9 1 0.000000931 -0.000000119 -0.000000297 10 1 -0.000000241 0.000000793 0.000001895 11 1 -0.000002068 0.000003282 -0.000000159 12 35 0.000001634 -0.000005796 0.000006855 13 1 0.000000371 0.000002843 0.000000359 14 6 0.000004322 0.000000432 -0.000002137 15 6 -0.000001481 0.000005549 0.000001825 16 1 -0.000001633 -0.000002770 -0.000001222 17 1 0.000000549 -0.000002052 -0.000002165 18 1 -0.000001608 0.000000750 -0.000001906 19 1 0.000000566 0.000002717 -0.000002384 20 1 0.000000971 -0.000001654 -0.000000832 21 1 0.000002090 -0.000000862 0.000000376 22 1 0.000000807 -0.000001087 0.000002159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026742 RMS 0.000006736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010244 RMS 0.000002882 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 5.33D-09 DEPred=-1.14D-08 R=-4.67D-01 Trust test=-4.67D-01 RLast= 2.12D-03 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 1 1 0 Eigenvalues --- 0.00129 0.00454 0.00638 0.01483 0.01673 Eigenvalues --- 0.01972 0.02156 0.02171 0.02189 0.02211 Eigenvalues --- 0.02219 0.02241 0.02268 0.02283 0.03186 Eigenvalues --- 0.06942 0.07102 0.07160 0.07354 0.15514 Eigenvalues --- 0.15823 0.15950 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.16060 0.16281 Eigenvalues --- 0.16961 0.21505 0.22119 0.23062 0.23686 Eigenvalues --- 0.24448 0.24999 0.25146 0.27015 0.31373 Eigenvalues --- 0.32547 0.33095 0.34227 0.34259 0.34335 Eigenvalues --- 0.34377 0.34705 0.35000 0.35059 0.35593 Eigenvalues --- 0.35609 0.35835 0.36107 0.42290 0.42782 Eigenvalues --- 0.46159 0.46770 0.47703 0.53696 0.62774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.07514381D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.38881 -0.38881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025978 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85482 -0.00000 -0.00000 -0.00001 -0.00001 2.85481 R2 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R3 2.06739 -0.00000 0.00000 0.00000 0.00000 2.06739 R4 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 R5 2.81967 0.00001 0.00000 0.00003 0.00003 2.81970 R6 2.52850 -0.00000 0.00000 -0.00001 -0.00000 2.52850 R7 2.64500 0.00000 -0.00001 0.00000 -0.00000 2.64500 R8 2.64520 -0.00001 0.00000 -0.00001 -0.00001 2.64519 R9 2.62110 -0.00001 0.00001 -0.00001 -0.00000 2.62110 R10 2.04368 -0.00000 0.00001 -0.00000 0.00000 2.04368 R11 2.61951 -0.00001 0.00001 -0.00001 0.00000 2.61951 R12 3.64054 0.00001 -0.00002 0.00005 0.00003 3.64057 R13 2.63139 0.00001 -0.00001 0.00001 0.00000 2.63139 R14 2.04351 -0.00000 0.00000 -0.00000 0.00000 2.04351 R15 2.62567 0.00000 0.00001 0.00001 0.00001 2.62568 R16 2.04727 0.00000 -0.00000 0.00000 -0.00000 2.04727 R17 2.04696 0.00000 -0.00000 0.00000 -0.00000 2.04696 R18 2.83379 0.00000 0.00000 0.00001 0.00001 2.83380 R19 2.05592 0.00000 -0.00000 0.00000 -0.00000 2.05592 R20 2.06844 -0.00000 -0.00001 -0.00000 -0.00001 2.06843 R21 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R22 2.05889 -0.00000 0.00001 -0.00000 0.00000 2.05890 A1 1.93925 0.00000 0.00000 0.00000 0.00000 1.93926 A2 1.94526 -0.00000 -0.00001 -0.00000 -0.00001 1.94525 A3 1.93645 -0.00000 0.00001 -0.00002 -0.00001 1.93644 A4 1.88624 0.00000 -0.00000 0.00002 0.00002 1.88626 A5 1.89308 0.00000 0.00000 0.00000 0.00000 1.89308 A6 1.86069 0.00000 -0.00000 0.00001 0.00001 1.86070 A7 2.01772 -0.00001 0.00001 -0.00004 -0.00003 2.01769 A8 2.11628 0.00001 0.00001 0.00003 0.00004 2.11633 A9 2.14917 0.00000 -0.00002 0.00000 -0.00001 2.14916 A10 2.10486 0.00000 -0.00001 0.00000 -0.00001 2.10485 A11 2.11079 -0.00000 0.00001 -0.00002 -0.00002 2.11078 A12 2.06714 0.00000 0.00000 0.00002 0.00002 2.06716 A13 2.09179 -0.00001 0.00001 -0.00003 -0.00002 2.09177 A14 2.09153 0.00000 -0.00000 0.00001 0.00000 2.09153 A15 2.09982 0.00000 -0.00000 0.00002 0.00002 2.09984 A16 2.12884 0.00001 -0.00002 0.00003 0.00001 2.12885 A17 2.07508 -0.00000 0.00001 -0.00001 -0.00000 2.07507 A18 2.07926 -0.00001 0.00001 -0.00002 -0.00001 2.07925 A19 2.06283 -0.00001 0.00001 -0.00001 -0.00000 2.06282 A20 2.11126 0.00001 -0.00001 0.00002 0.00002 2.11128 A21 2.10909 -0.00000 -0.00000 -0.00001 -0.00001 2.10908 A22 2.10661 -0.00000 0.00000 -0.00000 -0.00000 2.10661 A23 2.08265 0.00000 -0.00000 -0.00000 -0.00000 2.08265 A24 2.09393 0.00000 0.00000 0.00000 0.00001 2.09393 A25 2.10906 -0.00000 -0.00001 -0.00000 -0.00001 2.10905 A26 2.08928 0.00000 0.00000 0.00000 0.00000 2.08929 A27 2.08474 -0.00000 0.00000 0.00000 0.00000 2.08475 A28 2.23793 -0.00000 -0.00003 -0.00001 -0.00003 2.23790 A29 2.03882 -0.00000 0.00001 -0.00000 0.00001 2.03882 A30 2.00613 0.00000 0.00002 0.00001 0.00003 2.00615 A31 1.92259 0.00000 0.00000 0.00003 0.00003 1.92262 A32 1.93823 -0.00000 0.00001 -0.00002 -0.00001 1.93822 A33 1.96902 -0.00000 -0.00001 -0.00001 -0.00002 1.96900 A34 1.85688 0.00000 0.00000 -0.00000 0.00000 1.85688 A35 1.88792 0.00000 0.00001 0.00001 0.00002 1.88794 A36 1.88494 0.00000 -0.00001 -0.00000 -0.00001 1.88493 D1 3.14117 0.00000 -0.00008 0.00011 0.00003 3.14120 D2 0.00366 -0.00000 -0.00003 -0.00001 -0.00004 0.00363 D3 -1.03713 0.00000 -0.00009 0.00014 0.00005 -1.03708 D4 2.10855 0.00000 -0.00003 0.00001 -0.00002 2.10853 D5 1.03358 0.00000 -0.00009 0.00013 0.00004 1.03362 D6 -2.10393 -0.00000 -0.00004 0.00001 -0.00003 -2.10396 D7 -2.08878 0.00000 -0.00008 0.00039 0.00032 -2.08846 D8 1.02208 0.00000 -0.00001 0.00030 0.00028 1.02237 D9 1.04865 0.00000 -0.00013 0.00051 0.00038 1.04903 D10 -2.12368 0.00000 -0.00007 0.00042 0.00035 -2.12332 D11 -3.09986 0.00000 -0.00011 0.00006 -0.00005 -3.09991 D12 0.01328 0.00000 -0.00003 0.00003 0.00000 0.01328 D13 0.04613 -0.00000 -0.00005 -0.00007 -0.00012 0.04601 D14 -3.12392 -0.00000 0.00003 -0.00010 -0.00007 -3.12399 D15 3.12362 -0.00000 0.00002 -0.00005 -0.00003 3.12360 D16 -0.00768 -0.00000 0.00001 -0.00008 -0.00007 -0.00775 D17 0.01200 0.00000 -0.00004 0.00004 0.00001 0.01201 D18 -3.11930 0.00000 -0.00005 0.00001 -0.00004 -3.11934 D19 -3.12883 0.00000 -0.00002 0.00004 0.00002 -3.12880 D20 0.02807 0.00000 -0.00003 0.00004 0.00000 0.02807 D21 -0.01731 -0.00000 0.00004 -0.00005 -0.00001 -0.01733 D22 3.13958 -0.00000 0.00003 -0.00006 -0.00003 3.13955 D23 -0.00142 0.00000 0.00001 -0.00000 0.00001 -0.00141 D24 -3.14001 0.00000 0.00001 -0.00001 -0.00000 -3.14001 D25 3.12984 0.00000 0.00002 0.00003 0.00005 3.12989 D26 -0.00876 0.00000 0.00002 0.00002 0.00004 -0.00871 D27 -0.00414 -0.00000 0.00002 -0.00003 -0.00001 -0.00415 D28 3.14051 -0.00000 -0.00000 -0.00000 -0.00000 3.14050 D29 3.13445 -0.00000 0.00002 -0.00002 -0.00000 3.13445 D30 -0.00409 0.00000 -0.00000 0.00001 0.00000 -0.00409 D31 -0.00114 0.00000 -0.00002 0.00003 0.00000 -0.00114 D32 3.13968 0.00000 -0.00002 0.00002 0.00000 3.13968 D33 3.13740 -0.00000 0.00000 -0.00000 -0.00000 3.13740 D34 -0.00496 -0.00000 0.00000 -0.00001 -0.00000 -0.00496 D35 0.01204 0.00000 -0.00001 0.00001 0.00001 0.01204 D36 3.13837 0.00000 0.00000 0.00002 0.00002 3.13839 D37 -3.12878 0.00000 -0.00001 0.00002 0.00001 -3.12877 D38 -0.00245 0.00000 -0.00000 0.00003 0.00003 -0.00242 D39 2.21467 0.00000 0.00035 0.00009 0.00044 2.21511 D40 -2.01589 0.00000 0.00036 0.00009 0.00046 -2.01544 D41 0.10310 0.00000 0.00035 0.00007 0.00042 0.10351 D42 -0.89892 0.00000 0.00027 0.00012 0.00039 -0.89853 D43 1.15371 0.00000 0.00028 0.00013 0.00040 1.15411 D44 -3.01049 0.00000 0.00026 0.00010 0.00036 -3.01013 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001107 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-4.635563D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5107 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0908 -DE/DX = 0.0 ! ! R3 R(1,21) 1.094 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4921 -DE/DX = 0.0 ! ! R6 R(2,14) 1.338 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3997 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3998 -DE/DX = 0.0 ! ! R9 R(4,5) 1.387 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0815 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3862 -DE/DX = 0.0 ! ! R12 R(5,12) 1.9265 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3925 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3894 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0834 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0832 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4996 -DE/DX = 0.0 ! ! R19 R(14,19) 1.0879 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0946 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0953 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0895 -DE/DX = 0.0 ! ! A1 A(2,1,20) 111.111 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.4553 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.9505 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.0736 -DE/DX = 0.0 ! ! A5 A(20,1,22) 108.4657 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.6098 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.607 -DE/DX = 0.0 ! ! A8 A(1,2,14) 121.2541 -DE/DX = 0.0 ! ! A9 A(3,2,14) 123.1385 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5995 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.9396 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.4382 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.8507 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.8358 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.3108 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.9735 -DE/DX = 0.0 ! ! A17 A(4,5,12) 118.8933 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.1331 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.1913 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.9663 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.8422 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.6997 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.3272 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9731 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.8402 -DE/DX = 0.0 ! ! A26 A(3,8,9) 119.7072 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.4469 -DE/DX = 0.0 ! ! A28 A(2,14,15) 128.2239 -DE/DX = 0.0 ! ! A29 A(2,14,19) 116.8155 -DE/DX = 0.0 ! ! A30 A(15,14,19) 114.9426 -DE/DX = 0.0 ! ! A31 A(14,15,16) 110.1564 -DE/DX = 0.0 ! ! A32 A(14,15,17) 111.0524 -DE/DX = 0.0 ! ! A33 A(14,15,18) 112.8163 -DE/DX = 0.0 ! ! A34 A(16,15,17) 106.3914 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.17 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9993 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 179.976 -DE/DX = 0.0 ! ! D2 D(20,1,2,14) 0.2099 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -59.423 -DE/DX = 0.0 ! ! D4 D(21,1,2,14) 120.8108 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 59.22 -DE/DX = 0.0 ! ! D6 D(22,1,2,14) -120.5461 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -119.6782 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 58.5611 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 60.0831 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) -121.6776 -DE/DX = 0.0 ! ! D11 D(1,2,14,15) -177.6089 -DE/DX = 0.0 ! ! D12 D(1,2,14,19) 0.7609 -DE/DX = 0.0 ! ! D13 D(3,2,14,15) 2.643 -DE/DX = 0.0 ! ! D14 D(3,2,14,19) -178.9873 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 178.9704 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -0.4403 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.6878 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) -178.7228 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) -179.2685 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) 1.6082 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) -0.992 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 179.8847 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0814 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9094 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 179.3265 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) -0.5016 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.2369 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) 179.9377 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) 179.5907 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) -0.2346 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -0.0655 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 179.8903 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) 179.7601 -DE/DX = 0.0 ! ! D34 D(11,6,7,10) -0.2842 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) 0.6896 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) 179.8152 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) -179.2659 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) -0.1403 -DE/DX = 0.0 ! ! D39 D(2,14,15,16) 126.8913 -DE/DX = 0.0 ! ! D40 D(2,14,15,17) -115.5021 -DE/DX = 0.0 ! ! D41 D(2,14,15,18) 5.907 -DE/DX = 0.0 ! ! D42 D(19,14,15,16) -51.5041 -DE/DX = 0.0 ! ! D43 D(19,14,15,17) 66.1025 -DE/DX = 0.0 ! ! D44 D(19,14,15,18) -172.4884 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000826 0.022499 0.000511 2 6 0 0.000513 0.005117 1.511115 3 6 0 1.346627 0.002642 2.154819 4 6 0 1.735902 -1.052323 2.988245 5 6 0 2.998895 -1.049332 3.561558 6 6 0 3.905290 -0.025245 3.335283 7 6 0 3.520806 1.021098 2.500828 8 6 0 2.262277 1.033218 1.912176 9 1 0 1.983214 1.858804 1.268852 10 1 0 4.214143 1.832016 2.312721 11 1 0 4.885602 -0.038943 3.791549 12 35 0 3.506916 -2.516483 4.702058 13 1 0 1.053893 -1.870711 3.174477 14 6 0 -1.142681 -0.011744 2.206195 15 6 0 -1.324239 0.018868 3.694428 16 1 0 -2.006100 0.827957 3.974648 17 1 0 -1.781402 -0.909161 4.054199 18 1 0 -0.387281 0.162855 4.231483 19 1 0 -2.066350 -0.025179 1.631492 20 1 0 -1.018792 0.022853 -0.391504 21 1 0 0.513557 0.905561 -0.389974 22 1 0 0.525146 -0.849223 -0.401386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510705 0.000000 3 C 2.541076 1.492106 0.000000 4 C 3.619119 2.512302 1.399673 0.000000 5 C 4.777887 3.782389 2.411546 1.387029 0.000000 6 C 5.136217 4.309964 2.817983 2.425194 1.386183 7 C 4.432908 3.795287 2.425702 2.778944 2.384160 8 C 3.130120 2.516628 1.399778 2.405094 2.756824 9 H 2.986154 2.725059 2.153025 3.390005 3.839969 10 H 5.136792 4.662060 3.405024 3.862307 3.367281 11 H 6.184895 5.391327 3.899354 3.404827 2.152543 12 Br 6.391810 5.369864 4.183452 2.866603 1.926489 13 H 3.843272 2.719396 2.152870 1.081470 2.146516 14 C 2.483959 1.338026 2.489880 3.159217 4.479537 15 C 3.923832 2.553823 3.082885 3.318223 4.455131 16 H 4.523677 3.282157 3.903037 4.302444 5.361421 17 H 4.524470 3.237036 3.771418 3.678067 4.807659 18 H 4.250903 2.752393 2.710099 2.744122 3.658468 19 H 2.632254 2.070587 3.452977 4.165684 5.516407 20 H 1.090840 2.158532 3.475540 4.490774 5.737429 21 H 1.094014 2.165215 2.825817 4.091430 5.060940 22 H 1.094562 2.159351 2.816858 3.605104 4.675938 6 7 8 9 10 6 C 0.000000 7 C 1.392472 0.000000 8 C 2.417658 1.389443 0.000000 9 H 3.393251 2.140959 1.083205 0.000000 10 H 2.142532 1.083369 2.146694 2.463215 0.000000 11 H 1.081378 2.156923 3.400501 4.288275 2.477554 12 Br 2.869327 4.166544 4.683262 5.766429 5.011840 13 H 3.400304 3.860314 3.389160 4.290027 4.943682 14 C 5.172720 4.785570 3.573812 3.761487 5.666248 15 C 5.242032 5.089558 4.131395 4.495333 5.989181 16 H 6.006768 5.723297 4.744994 4.929361 6.516253 17 H 5.799707 5.852543 4.971161 5.439864 6.818603 18 H 4.389159 4.359459 3.627241 4.156040 5.257456 19 H 6.209942 5.750369 4.464974 4.481056 6.584666 20 H 6.175584 5.474489 4.134392 3.890956 6.161941 21 H 5.123260 4.172964 2.893823 2.412523 4.675170 22 H 5.105585 4.571096 3.451633 3.499866 5.306987 11 12 13 14 15 11 H 0.000000 12 Br 2.977920 0.000000 13 H 4.291637 2.961055 0.000000 14 C 6.233321 5.841387 3.036160 0.000000 15 C 6.210869 5.548277 3.081618 1.499579 0.000000 16 H 6.948424 6.489048 4.157720 2.139630 1.094570 17 H 6.728685 5.565026 3.120478 2.151381 1.095296 18 H 5.295050 4.750270 2.707330 2.168619 1.089519 19 H 7.279812 6.833466 3.939887 1.087946 2.192800 20 H 7.236271 7.271495 4.538484 2.600881 4.097334 21 H 6.123071 6.826374 4.550271 3.213202 4.565748 22 H 6.103345 6.141323 3.756302 3.206633 4.577061 16 17 18 19 20 16 H 0.000000 17 H 1.753396 0.000000 18 H 1.768870 1.767547 0.000000 19 H 2.494364 2.594635 3.100739 0.000000 20 H 4.548214 4.605920 4.668021 2.278639 0.000000 21 H 5.040300 5.320783 4.766654 3.407128 1.768409 22 H 5.326332 5.017568 4.829109 3.395216 1.773234 21 22 21 H 0.000000 22 H 1.754859 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.465096 0.569041 1.410861 2 6 0 2.639506 -0.161500 0.377932 3 6 0 1.330364 0.467583 0.036200 4 6 0 0.131429 -0.223482 0.246131 5 6 0 -1.077935 0.384247 -0.057104 6 6 0 -1.145077 1.671531 -0.566901 7 6 0 0.047150 2.361819 -0.769568 8 6 0 1.268368 1.772613 -0.466225 9 1 0 2.183575 2.326993 -0.634726 10 1 0 0.016205 3.368424 -1.168914 11 1 0 -2.097006 2.129288 -0.798569 12 35 0 -2.711491 -0.591197 0.245162 13 1 0 0.151976 -1.225289 0.652995 14 6 0 3.071352 -1.299539 -0.177669 15 6 0 2.409700 -2.121195 -1.243424 16 1 0 3.105374 -2.297879 -2.069804 17 1 0 2.127147 -3.107873 -0.860929 18 1 0 1.515348 -1.647988 -1.647479 19 1 0 4.034828 -1.675700 0.159739 20 1 0 4.403179 0.047192 1.604784 21 1 0 3.703392 1.586243 1.086237 22 1 0 2.918446 0.661771 2.354599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3362889 0.4143493 0.3530828 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82344 -62.47766 -56.29745 -56.29364 -56.29354 Alpha occ. eigenvalues -- -10.23766 -10.19717 -10.18976 -10.18952 -10.18811 Alpha occ. eigenvalues -- -10.18375 -10.18345 -10.17184 -10.16650 -10.16402 Alpha occ. eigenvalues -- -8.69609 -6.52693 -6.51477 -6.51448 -2.63734 Alpha occ. eigenvalues -- -2.63378 -2.63363 -2.62390 -2.62388 -0.88770 Alpha occ. eigenvalues -- -0.83021 -0.80389 -0.75960 -0.74139 -0.72691 Alpha occ. eigenvalues -- -0.65525 -0.62760 -0.60909 -0.54586 -0.51163 Alpha occ. eigenvalues -- -0.48439 -0.46186 -0.45289 -0.44479 -0.42748 Alpha occ. eigenvalues -- -0.41797 -0.40799 -0.39922 -0.39198 -0.37884 Alpha occ. eigenvalues -- -0.36828 -0.35986 -0.34018 -0.32252 -0.29943 Alpha occ. eigenvalues -- -0.27630 -0.25766 -0.24062 Alpha virt. eigenvalues -- -0.03614 -0.02977 -0.02091 -0.00135 0.01265 Alpha virt. eigenvalues -- 0.01438 0.01912 0.02689 0.03362 0.04096 Alpha virt. eigenvalues -- 0.04208 0.04872 0.05432 0.06200 0.06431 Alpha virt. eigenvalues -- 0.07177 0.07408 0.07956 0.08832 0.09121 Alpha virt. eigenvalues -- 0.09836 0.10213 0.10643 0.10829 0.11874 Alpha virt. eigenvalues -- 0.12247 0.13029 0.13386 0.13789 0.14265 Alpha virt. eigenvalues -- 0.14634 0.15613 0.16338 0.16850 0.17313 Alpha virt. eigenvalues -- 0.17800 0.18126 0.18518 0.19197 0.19765 Alpha virt. eigenvalues -- 0.19958 0.20370 0.20604 0.21109 0.21360 Alpha virt. eigenvalues -- 0.21917 0.22321 0.23099 0.23313 0.24188 Alpha virt. eigenvalues -- 0.24421 0.25244 0.25339 0.25762 0.26539 Alpha virt. eigenvalues -- 0.26641 0.26855 0.28108 0.28482 0.28873 Alpha virt. eigenvalues -- 0.29969 0.30701 0.31658 0.32378 0.33906 Alpha virt. eigenvalues -- 0.35444 0.35763 0.36125 0.36654 0.40133 Alpha virt. eigenvalues -- 0.41629 0.41770 0.42931 0.44039 0.44467 Alpha virt. eigenvalues -- 0.45347 0.46424 0.46715 0.48570 0.48934 Alpha virt. eigenvalues -- 0.49659 0.51055 0.52084 0.52762 0.52952 Alpha virt. eigenvalues -- 0.53414 0.54827 0.55851 0.56336 0.57220 Alpha virt. eigenvalues -- 0.58386 0.58539 0.59420 0.60168 0.60779 Alpha virt. eigenvalues -- 0.61567 0.62661 0.63009 0.63166 0.63526 Alpha virt. eigenvalues -- 0.64761 0.65665 0.66745 0.67026 0.67741 Alpha virt. eigenvalues -- 0.68219 0.69403 0.69621 0.70155 0.71283 Alpha virt. eigenvalues -- 0.71803 0.72430 0.73388 0.74384 0.75616 Alpha virt. eigenvalues -- 0.76555 0.78173 0.78696 0.78878 0.80254 Alpha virt. eigenvalues -- 0.80947 0.81891 0.82826 0.84426 0.84801 Alpha virt. eigenvalues -- 0.85974 0.86226 0.88102 0.88742 0.90664 Alpha virt. eigenvalues -- 0.91986 0.92546 0.93592 0.94828 0.96520 Alpha virt. eigenvalues -- 0.97051 1.02354 1.02841 1.04625 1.05476 Alpha virt. eigenvalues -- 1.08634 1.09553 1.12270 1.13234 1.15606 Alpha virt. eigenvalues -- 1.17456 1.17741 1.18746 1.20282 1.21150 Alpha virt. eigenvalues -- 1.23582 1.25001 1.27018 1.28238 1.29523 Alpha virt. eigenvalues -- 1.30430 1.30900 1.31363 1.32379 1.33115 Alpha virt. eigenvalues -- 1.35849 1.36474 1.39572 1.40459 1.44010 Alpha virt. eigenvalues -- 1.46124 1.46587 1.48573 1.50093 1.51694 Alpha virt. eigenvalues -- 1.52724 1.53184 1.54820 1.59856 1.61931 Alpha virt. eigenvalues -- 1.62836 1.65748 1.67389 1.72589 1.74220 Alpha virt. eigenvalues -- 1.76211 1.77529 1.78640 1.82960 1.84027 Alpha virt. eigenvalues -- 1.84729 1.85629 1.86002 1.88215 1.90734 Alpha virt. eigenvalues -- 1.92260 1.95492 1.96298 1.97989 1.99496 Alpha virt. eigenvalues -- 2.02393 2.03785 2.14305 2.15523 2.17123 Alpha virt. eigenvalues -- 2.20191 2.22818 2.23161 2.24030 2.25985 Alpha virt. eigenvalues -- 2.26605 2.28894 2.33486 2.33637 2.36038 Alpha virt. eigenvalues -- 2.37393 2.40252 2.41347 2.46039 2.49536 Alpha virt. eigenvalues -- 2.51515 2.55915 2.56292 2.63497 2.66085 Alpha virt. eigenvalues -- 2.68774 2.70021 2.71111 2.72223 2.73649 Alpha virt. eigenvalues -- 2.75002 2.77238 2.77865 2.81218 2.81462 Alpha virt. eigenvalues -- 2.84180 2.85035 2.87733 2.89103 2.91204 Alpha virt. eigenvalues -- 2.92565 2.95612 2.99885 3.02738 3.04345 Alpha virt. eigenvalues -- 3.07824 3.09388 3.10324 3.13276 3.15215 Alpha virt. eigenvalues -- 3.17653 3.18988 3.20511 3.21899 3.24651 Alpha virt. eigenvalues -- 3.26225 3.26938 3.28509 3.28757 3.30014 Alpha virt. eigenvalues -- 3.33430 3.34068 3.35974 3.37330 3.38228 Alpha virt. eigenvalues -- 3.41942 3.43033 3.44950 3.46071 3.48058 Alpha virt. eigenvalues -- 3.48655 3.50670 3.52587 3.52760 3.54786 Alpha virt. eigenvalues -- 3.55603 3.57137 3.57802 3.58818 3.59289 Alpha virt. eigenvalues -- 3.61980 3.63283 3.63365 3.65726 3.66295 Alpha virt. eigenvalues -- 3.72503 3.74115 3.76040 3.77565 3.79575 Alpha virt. eigenvalues -- 3.83424 3.83855 3.83918 3.87764 3.89774 Alpha virt. eigenvalues -- 3.91340 3.91947 3.93474 3.96389 4.00348 Alpha virt. eigenvalues -- 4.05764 4.07230 4.13669 4.20150 4.22681 Alpha virt. eigenvalues -- 4.22779 4.29399 4.30596 4.38527 4.45567 Alpha virt. eigenvalues -- 4.48317 4.55997 4.66946 4.76697 4.80941 Alpha virt. eigenvalues -- 5.00515 5.26972 6.20061 6.24251 6.24916 Alpha virt. eigenvalues -- 6.40670 6.42617 6.98378 7.56600 7.68926 Alpha virt. eigenvalues -- 7.86860 23.63367 23.79214 23.95383 24.00352 Alpha virt. eigenvalues -- 24.02285 24.03718 24.08836 24.11293 24.14927 Alpha virt. eigenvalues -- 24.31367 48.11875 289.77417 289.89969 290.09721 Alpha virt. eigenvalues -- 1020.95972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564925 0.324927 -0.471864 0.284079 -0.106697 0.022504 2 C 0.324927 8.559016 -2.504777 0.872314 -0.921159 0.348281 3 C -0.471864 -2.504777 9.885362 -1.740023 1.167135 -0.689730 4 C 0.284079 0.872314 -1.740023 8.955274 -1.233811 -0.013053 5 C -0.106697 -0.921159 1.167135 -1.233811 6.903185 -0.247082 6 C 0.022504 0.348281 -0.689730 -0.013053 -0.247082 6.761180 7 C -0.004482 -0.510121 0.687501 -0.828090 0.682577 -0.272573 8 C -0.124129 0.520704 -0.491462 -0.511646 -0.525215 0.022877 9 H -0.008629 0.021754 -0.094071 0.019822 -0.007031 0.029152 10 H 0.000327 0.000183 0.019533 0.001870 0.021411 -0.061921 11 H -0.000059 0.000088 -0.002401 0.001146 -0.116099 0.481254 12 Br 0.000328 0.001007 0.039800 0.081300 -0.104509 0.063701 13 H 0.000184 0.007835 -0.066477 0.498842 -0.142447 -0.005599 14 C -0.022548 -0.692800 -0.773819 0.452469 -0.016457 -0.007639 15 C -0.095995 0.248793 -0.318520 0.073099 -0.052295 0.009485 16 H 0.002073 -0.019744 -0.014063 -0.018935 -0.000954 0.000091 17 H 0.005215 -0.004916 -0.003521 0.022737 -0.000497 -0.000620 18 H -0.003774 0.003440 0.045754 -0.005064 0.000413 0.001469 19 H -0.017397 -0.025781 0.071755 -0.009105 0.000745 -0.000568 20 H 0.377095 -0.069819 0.086154 0.003071 0.004249 -0.000191 21 H 0.408636 0.014066 -0.142721 -0.020987 -0.009650 0.000234 22 H 0.396040 -0.025960 0.012917 0.017498 0.007817 0.002762 7 8 9 10 11 12 1 C -0.004482 -0.124129 -0.008629 0.000327 -0.000059 0.000328 2 C -0.510121 0.520704 0.021754 0.000183 0.000088 0.001007 3 C 0.687501 -0.491462 -0.094071 0.019533 -0.002401 0.039800 4 C -0.828090 -0.511646 0.019822 0.001870 0.001146 0.081300 5 C 0.682577 -0.525215 -0.007031 0.021411 -0.116099 -0.104509 6 C -0.272573 0.022877 0.029152 -0.061921 0.481254 0.063701 7 C 6.234564 -0.084642 -0.077652 0.439594 -0.048903 0.035252 8 C -0.084642 7.304175 0.456870 -0.079573 0.028557 0.007418 9 H -0.077652 0.456870 0.556414 -0.005328 -0.000374 -0.000056 10 H 0.439594 -0.079573 -0.005328 0.558773 -0.005185 -0.000426 11 H -0.048903 0.028557 -0.000374 -0.005185 0.539766 -0.007361 12 Br 0.035252 0.007418 -0.000056 -0.000426 -0.007361 34.964906 13 H -0.014106 0.047852 -0.000366 0.000058 0.000052 -0.005401 14 C -0.115384 -0.091930 0.000732 0.000468 0.000068 0.002704 15 C -0.021003 0.056783 -0.000685 0.000025 0.000047 -0.000047 16 H -0.000843 0.018379 -0.000010 0.000001 -0.000000 0.000114 17 H 0.001136 -0.013625 0.000009 -0.000000 -0.000000 -0.000077 18 H 0.005148 0.002064 -0.000014 -0.000005 0.000003 -0.000425 19 H 0.002627 0.001038 -0.000079 -0.000001 0.000000 -0.000058 20 H 0.000421 -0.011180 -0.000249 -0.000002 0.000000 -0.000033 21 H 0.019940 0.045991 0.001840 0.000041 -0.000000 0.000043 22 H -0.014420 -0.019627 0.000357 -0.000001 -0.000002 -0.000168 13 14 15 16 17 18 1 C 0.000184 -0.022548 -0.095995 0.002073 0.005215 -0.003774 2 C 0.007835 -0.692800 0.248793 -0.019744 -0.004916 0.003440 3 C -0.066477 -0.773819 -0.318520 -0.014063 -0.003521 0.045754 4 C 0.498842 0.452469 0.073099 -0.018935 0.022737 -0.005064 5 C -0.142447 -0.016457 -0.052295 -0.000954 -0.000497 0.000413 6 C -0.005599 -0.007639 0.009485 0.000091 -0.000620 0.001469 7 C -0.014106 -0.115384 -0.021003 -0.000843 0.001136 0.005148 8 C 0.047852 -0.091930 0.056783 0.018379 -0.013625 0.002064 9 H -0.000366 0.000732 -0.000685 -0.000010 0.000009 -0.000014 10 H 0.000058 0.000468 0.000025 0.000001 -0.000000 -0.000005 11 H 0.000052 0.000068 0.000047 -0.000000 -0.000000 0.000003 12 Br -0.005401 0.002704 -0.000047 0.000114 -0.000077 -0.000425 13 H 0.528779 0.021430 -0.002645 0.000233 -0.000604 -0.001788 14 C 0.021430 6.919158 0.139764 -0.013113 -0.058788 -0.092408 15 C -0.002645 0.139764 5.349488 0.413060 0.414012 0.416903 16 H 0.000233 -0.013113 0.413060 0.568047 -0.034515 -0.026366 17 H -0.000604 -0.058788 0.414012 -0.034515 0.566270 -0.028644 18 H -0.001788 -0.092408 0.416903 -0.026366 -0.028644 0.540754 19 H -0.000477 0.339208 -0.048969 -0.004797 -0.001004 0.006404 20 H -0.000077 -0.020581 -0.001966 -0.000040 -0.000047 0.000051 21 H 0.000115 0.038789 0.006058 0.000111 -0.000061 0.000032 22 H -0.000195 -0.012934 -0.001568 -0.000050 0.000144 -0.000017 19 20 21 22 1 C -0.017397 0.377095 0.408636 0.396040 2 C -0.025781 -0.069819 0.014066 -0.025960 3 C 0.071755 0.086154 -0.142721 0.012917 4 C -0.009105 0.003071 -0.020987 0.017498 5 C 0.000745 0.004249 -0.009650 0.007817 6 C -0.000568 -0.000191 0.000234 0.002762 7 C 0.002627 0.000421 0.019940 -0.014420 8 C 0.001038 -0.011180 0.045991 -0.019627 9 H -0.000079 -0.000249 0.001840 0.000357 10 H -0.000001 -0.000002 0.000041 -0.000001 11 H 0.000000 0.000000 -0.000000 -0.000002 12 Br -0.000058 -0.000033 0.000043 -0.000168 13 H -0.000477 -0.000077 0.000115 -0.000195 14 C 0.339208 -0.020581 0.038789 -0.012934 15 C -0.048969 -0.001966 0.006058 -0.001568 16 H -0.004797 -0.000040 0.000111 -0.000050 17 H -0.001004 -0.000047 -0.000061 0.000144 18 H 0.006404 0.000051 0.000032 -0.000017 19 H 0.592924 0.005489 0.000463 0.000536 20 H 0.005489 0.556255 -0.024720 -0.025705 21 H 0.000463 -0.024720 0.567797 -0.038680 22 H 0.000536 -0.025705 -0.038680 0.564088 Mulliken charges: 1 1 C -0.530757 2 C -0.147331 3 C 1.297539 4 C -0.902807 5 C 0.696370 6 C -0.444012 7 C -0.116542 8 C -0.559679 9 H 0.107593 10 H 0.110159 11 H 0.129403 12 Br -0.078013 13 H 0.134801 14 C 0.003609 15 C -0.583824 16 H 0.131321 17 H 0.137395 18 H 0.136071 19 H 0.087049 20 H 0.121825 21 H 0.132664 22 H 0.137166 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139102 2 C -0.147331 3 C 1.297539 4 C -0.768006 5 C 0.696370 6 C -0.314609 7 C -0.006383 8 C -0.452086 12 Br -0.078013 14 C 0.090658 15 C -0.179037 Electronic spatial extent (au): = 3036.1007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3044 Y= 0.9616 Z= -0.3788 Tot= 2.5255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.2677 YY= -72.7722 ZZ= -80.9913 XY= -1.8485 XZ= 1.4483 YZ= -1.9329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2573 YY= 4.2382 ZZ= -3.9809 XY= -1.8485 XZ= 1.4483 YZ= -1.9329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.5552 YYY= -8.2602 ZZZ= 10.2600 XYY= -24.3744 XXY= -7.1318 XXZ= 4.7616 XZZ= -27.2150 YZZ= -7.4514 YYZ= -7.2878 XYZ= 4.2694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2464.6949 YYYY= -851.7904 ZZZZ= -351.3932 XXXY= 40.0275 XXXZ= -4.7369 YYYX= 46.0969 YYYZ= -34.9318 ZZZX= -21.5031 ZZZY= 0.4736 XXYY= -536.3572 XXZZ= -483.5049 YYZZ= -209.1733 XXYZ= -4.4699 YYXZ= -12.7816 ZZXY= 13.0843 N-N= 8.017805292367D+02 E-N=-8.655770600692D+03 KE= 2.957343019374D+03 B after Tr= -0.009109 0.029203 -0.000661 Rot= 0.999990 -0.004166 -0.001416 -0.000812 Ang= -0.51 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 Br,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,8,D10,0 C,2,B13,1,A12,3,D11,0 C,14,B14,2,A13,1,D12,0 H,15,B15,14,A14,2,D13,0 H,15,B16,14,A15,2,D14,0 H,15,B17,14,A16,2,D15,0 H,14,B18,15,A17,16,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.51070537 B2=1.49210632 B3=1.39967341 B4=1.38702858 B5=1.38618303 B6=1.39247194 B7=1.39977786 B8=1.08320533 B9=1.08336879 B10=1.0813781 B11=1.92648884 B12=1.08147049 B13=1.33802628 B14=1.49957893 B15=1.09456953 B16=1.0952956 B17=1.08951888 B18=1.08794606 B19=1.0908398 B20=1.0940139 B21=1.09456208 A1=115.60702521 A2=120.59952313 A3=119.85072985 A4=121.97345394 A5=118.19125636 A6=118.43819514 A7=119.70717744 A8=119.32720625 A9=120.96633334 A10=118.89326639 A11=119.83580227 A12=121.25408368 A13=128.22390124 A14=110.15643031 A15=111.05241077 A16=112.8163407 A17=114.94262251 A18=111.11103436 A19=111.45532165 A20=110.95049061 D1=-119.67816269 D2=178.97040028 D3=-0.08135542 D4=-0.23694914 D5=0.68781705 D6=179.88467767 D7=179.89025943 D8=179.93770197 D9=-179.90944597 D10=-178.72283391 D11=-179.76613074 D12=-177.60888763 D13=126.89133569 D14=-115.5021136 D15=5.90699437 D16=-51.50408768 D17=179.97599479 D18=-59.42302167 D19=59.22003209 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\FOpt\RB3LYP\6-311+G(2d,p)\C10H11Br1\ANZOVINO\24- Sep-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Tetrahyd rofuran)\\C10H11Br Wittig prod Z isomer conf 2 THF\\0,1\C,-0.000825821 8,0.0224989913,0.0005105309\C,0.0005134525,0.0051165588,1.5111152965\C ,1.3466265334,0.002642286,2.154819194\C,1.7359019579,-1.0523229823,2.9 882450008\C,2.9988952602,-1.0493317141,3.5615575353\C,3.9052895291,-0. 0252454393,3.3352830764\C,3.5208055738,1.0210979628,2.5008277642\C,2.2 622770067,1.0332180394,1.9121756547\H,1.9832137169,1.858803808,1.26885 17738\H,4.214142782,1.8320156041,2.3127213318\H,4.8856021293,-0.038943 2527,3.7915485416\Br,3.5069159726,-2.5164827002,4.7020583788\H,1.05389 2887,-1.8707113576,3.1744774309\C,-1.1426814044,-0.0117441742,2.206194 8276\C,-1.3242386249,0.018868357,3.6944276115\H,-2.0060998317,0.827956 8182,3.9746482562\H,-1.7814017766,-0.909161224,4.0541989143\H,-0.38728 0578,0.1628554711,4.2314832202\H,-2.0663495654,-0.0251788752,1.6314920 574\H,-1.0187924404,0.0228528767,-0.3915038847\H,0.513557129,0.9055607 695,-0.3899744045\H,0.5251461638,-0.8492229701,-0.4013855286\\Version= ES64L-G16RevC.01\State=1-A\HF=-2961.9345713\RMSD=3.489e-09\RMSF=6.736e -06\Dipole=-0.3941528,0.7136799,-0.5679751\Quadrupole=2.514077,-0.9050 315,-1.6090455,2.7405643,0.3135617,-1.4151037\PG=C01 [X(C10H11Br1)]\\@ The archive entry for this job was punched. ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 1 hours 53 minutes 20.4 seconds. Elapsed time: 0 days 0 hours 7 minutes 11.4 seconds. File lengths (MBytes): RWF= 153 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 16:26:04 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/409785/Gau-92269.chk" ---------------------------------------- C10H11Br Wittig prod Z isomer conf 2 THF ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0008258218,0.0224989913,0.0005105309 C,0,0.0005134525,0.0051165588,1.5111152965 C,0,1.3466265334,0.002642286,2.154819194 C,0,1.7359019579,-1.0523229823,2.9882450008 C,0,2.9988952602,-1.0493317141,3.5615575353 C,0,3.9052895291,-0.0252454393,3.3352830764 C,0,3.5208055738,1.0210979628,2.5008277642 C,0,2.2622770067,1.0332180394,1.9121756547 H,0,1.9832137169,1.858803808,1.2688517738 H,0,4.214142782,1.8320156041,2.3127213318 H,0,4.8856021293,-0.0389432527,3.7915485416 Br,0,3.5069159726,-2.5164827002,4.7020583788 H,0,1.053892887,-1.8707113576,3.1744774309 C,0,-1.1426814044,-0.0117441742,2.2061948276 C,0,-1.3242386249,0.018868357,3.6944276115 H,0,-2.0060998317,0.8279568182,3.9746482562 H,0,-1.7814017766,-0.909161224,4.0541989143 H,0,-0.387280578,0.1628554711,4.2314832202 H,0,-2.0663495654,-0.0251788752,1.6314920574 H,0,-1.0187924404,0.0228528767,-0.3915038847 H,0,0.513557129,0.9055607695,-0.3899744045 H,0,0.5251461638,-0.8492229701,-0.4013855286 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5107 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.0908 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.094 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4921 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.338 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3997 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3998 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.387 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0815 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3862 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.9265 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3925 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0814 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3894 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0832 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4996 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.0879 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0946 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0953 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.0895 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 111.111 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.4553 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.9505 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 108.0736 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 108.4657 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 106.6098 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.607 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 121.2541 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 123.1385 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5995 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 120.9396 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.4382 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.8507 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 119.8358 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.3108 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.9735 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 118.8933 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.1331 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.1913 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.9663 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.8422 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.6997 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.3272 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9731 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.8402 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 119.7072 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.4469 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 128.2239 calculate D2E/DX2 analytically ! ! A29 A(2,14,19) 116.8155 calculate D2E/DX2 analytically ! ! A30 A(15,14,19) 114.9426 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 110.1564 calculate D2E/DX2 analytically ! ! A32 A(14,15,17) 111.0524 calculate D2E/DX2 analytically ! ! A33 A(14,15,18) 112.8163 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 106.3914 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 108.17 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.9993 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 179.976 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,14) 0.2099 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -59.423 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,14) 120.8108 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 59.22 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,14) -120.5461 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -119.6782 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 58.5611 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 60.0831 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) -121.6776 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,15) -177.6089 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,19) 0.7609 calculate D2E/DX2 analytically ! ! D13 D(3,2,14,15) 2.643 calculate D2E/DX2 analytically ! ! D14 D(3,2,14,19) -178.9873 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 178.9704 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) -0.4403 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 0.6878 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,13) -178.7228 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,7) -179.2685 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,9) 1.6082 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,7) -0.992 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,9) 179.8847 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0814 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9094 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 179.3265 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,12) -0.5016 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) -0.2369 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,11) 179.9377 calculate D2E/DX2 analytically ! ! D29 D(12,5,6,7) 179.5907 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,11) -0.2346 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -0.0655 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) 179.8903 calculate D2E/DX2 analytically ! ! D33 D(11,6,7,8) 179.7601 calculate D2E/DX2 analytically ! ! D34 D(11,6,7,10) -0.2842 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,3) 0.6896 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,9) 179.8152 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,3) -179.2659 calculate D2E/DX2 analytically ! ! D38 D(10,7,8,9) -0.1403 calculate D2E/DX2 analytically ! ! D39 D(2,14,15,16) 126.8913 calculate D2E/DX2 analytically ! ! D40 D(2,14,15,17) -115.5021 calculate D2E/DX2 analytically ! ! D41 D(2,14,15,18) 5.907 calculate D2E/DX2 analytically ! ! D42 D(19,14,15,16) -51.5041 calculate D2E/DX2 analytically ! ! D43 D(19,14,15,17) 66.1025 calculate D2E/DX2 analytically ! ! D44 D(19,14,15,18) -172.4884 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 -0.000826 0.022499 0.000511 2 6 0 0.000513 0.005117 1.511115 3 6 0 1.346627 0.002642 2.154819 4 6 0 1.735902 -1.052323 2.988245 5 6 0 2.998895 -1.049332 3.561558 6 6 0 3.905290 -0.025245 3.335283 7 6 0 3.520806 1.021098 2.500828 8 6 0 2.262277 1.033218 1.912176 9 1 0 1.983214 1.858804 1.268852 10 1 0 4.214143 1.832016 2.312721 11 1 0 4.885602 -0.038943 3.791549 12 35 0 3.506916 -2.516483 4.702058 13 1 0 1.053893 -1.870711 3.174477 14 6 0 -1.142681 -0.011744 2.206195 15 6 0 -1.324239 0.018868 3.694428 16 1 0 -2.006100 0.827957 3.974648 17 1 0 -1.781402 -0.909161 4.054199 18 1 0 -0.387281 0.162855 4.231483 19 1 0 -2.066350 -0.025179 1.631492 20 1 0 -1.018792 0.022853 -0.391504 21 1 0 0.513557 0.905561 -0.389974 22 1 0 0.525146 -0.849223 -0.401386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510705 0.000000 3 C 2.541076 1.492106 0.000000 4 C 3.619119 2.512302 1.399673 0.000000 5 C 4.777887 3.782389 2.411546 1.387029 0.000000 6 C 5.136217 4.309964 2.817983 2.425194 1.386183 7 C 4.432908 3.795287 2.425702 2.778944 2.384160 8 C 3.130120 2.516628 1.399778 2.405094 2.756824 9 H 2.986154 2.725059 2.153025 3.390005 3.839969 10 H 5.136792 4.662060 3.405024 3.862307 3.367281 11 H 6.184895 5.391327 3.899354 3.404827 2.152543 12 Br 6.391810 5.369864 4.183452 2.866603 1.926489 13 H 3.843272 2.719396 2.152870 1.081470 2.146516 14 C 2.483959 1.338026 2.489880 3.159217 4.479537 15 C 3.923832 2.553823 3.082885 3.318223 4.455131 16 H 4.523677 3.282157 3.903037 4.302444 5.361421 17 H 4.524470 3.237036 3.771418 3.678067 4.807659 18 H 4.250903 2.752393 2.710099 2.744122 3.658468 19 H 2.632254 2.070587 3.452977 4.165684 5.516407 20 H 1.090840 2.158532 3.475540 4.490774 5.737429 21 H 1.094014 2.165215 2.825817 4.091430 5.060940 22 H 1.094562 2.159351 2.816858 3.605104 4.675938 6 7 8 9 10 6 C 0.000000 7 C 1.392472 0.000000 8 C 2.417658 1.389443 0.000000 9 H 3.393251 2.140959 1.083205 0.000000 10 H 2.142532 1.083369 2.146694 2.463215 0.000000 11 H 1.081378 2.156923 3.400501 4.288275 2.477554 12 Br 2.869327 4.166544 4.683262 5.766429 5.011840 13 H 3.400304 3.860314 3.389160 4.290027 4.943682 14 C 5.172720 4.785570 3.573812 3.761487 5.666248 15 C 5.242032 5.089558 4.131395 4.495333 5.989181 16 H 6.006768 5.723297 4.744994 4.929361 6.516253 17 H 5.799707 5.852543 4.971161 5.439864 6.818603 18 H 4.389159 4.359459 3.627241 4.156040 5.257456 19 H 6.209942 5.750369 4.464974 4.481056 6.584666 20 H 6.175584 5.474489 4.134392 3.890956 6.161941 21 H 5.123260 4.172964 2.893823 2.412523 4.675170 22 H 5.105585 4.571096 3.451633 3.499866 5.306987 11 12 13 14 15 11 H 0.000000 12 Br 2.977920 0.000000 13 H 4.291637 2.961055 0.000000 14 C 6.233321 5.841387 3.036160 0.000000 15 C 6.210869 5.548277 3.081618 1.499579 0.000000 16 H 6.948424 6.489048 4.157720 2.139630 1.094570 17 H 6.728685 5.565026 3.120478 2.151381 1.095296 18 H 5.295050 4.750270 2.707330 2.168619 1.089519 19 H 7.279812 6.833466 3.939887 1.087946 2.192800 20 H 7.236271 7.271495 4.538484 2.600881 4.097334 21 H 6.123071 6.826374 4.550271 3.213202 4.565748 22 H 6.103345 6.141323 3.756302 3.206633 4.577061 16 17 18 19 20 16 H 0.000000 17 H 1.753396 0.000000 18 H 1.768870 1.767547 0.000000 19 H 2.494364 2.594635 3.100739 0.000000 20 H 4.548214 4.605920 4.668021 2.278639 0.000000 21 H 5.040300 5.320783 4.766654 3.407128 1.768409 22 H 5.326332 5.017568 4.829109 3.395216 1.773234 21 22 21 H 0.000000 22 H 1.754859 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.465096 0.569041 1.410861 2 6 0 2.639506 -0.161500 0.377932 3 6 0 1.330364 0.467583 0.036200 4 6 0 0.131429 -0.223482 0.246131 5 6 0 -1.077935 0.384247 -0.057104 6 6 0 -1.145077 1.671531 -0.566901 7 6 0 0.047150 2.361819 -0.769568 8 6 0 1.268368 1.772613 -0.466225 9 1 0 2.183575 2.326993 -0.634726 10 1 0 0.016205 3.368424 -1.168914 11 1 0 -2.097006 2.129288 -0.798569 12 35 0 -2.711491 -0.591197 0.245162 13 1 0 0.151976 -1.225289 0.652995 14 6 0 3.071352 -1.299539 -0.177669 15 6 0 2.409700 -2.121195 -1.243424 16 1 0 3.105374 -2.297879 -2.069804 17 1 0 2.127147 -3.107873 -0.860929 18 1 0 1.515348 -1.647988 -1.647479 19 1 0 4.034828 -1.675700 0.159739 20 1 0 4.403179 0.047192 1.604784 21 1 0 3.703392 1.586243 1.086237 22 1 0 2.918446 0.661771 2.354599 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3362889 0.4143493 0.3530828 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 801.7805292367 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 389 RedAO= T EigKep= 1.09D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409785/Gau-92269.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10234227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 1216 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 1.08D-14 for 988 955. Error on total polarization charges = 0.01754 SCF Done: E(RB3LYP) = -2961.93457127 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0016 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 389 NBasis= 389 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 389 NOA= 53 NOB= 53 NVA= 336 NVB= 336 **** Warning!!: The largest alpha MO coefficient is 0.27953116D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2912519814. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.58D-14 1.45D-09 XBig12= 1.84D+02 5.80D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.58D-14 1.45D-09 XBig12= 2.87D+01 1.17D+00. 66 vectors produced by pass 2 Test12= 2.58D-14 1.45D-09 XBig12= 3.68D-01 5.98D-02. 66 vectors produced by pass 3 Test12= 2.58D-14 1.45D-09 XBig12= 5.16D-03 6.78D-03. 66 vectors produced by pass 4 Test12= 2.58D-14 1.45D-09 XBig12= 2.11D-05 4.16D-04. 55 vectors produced by pass 5 Test12= 2.58D-14 1.45D-09 XBig12= 3.82D-08 1.69D-05. 22 vectors produced by pass 6 Test12= 2.58D-14 1.45D-09 XBig12= 6.09D-11 7.19D-07. 3 vectors produced by pass 7 Test12= 2.58D-14 1.45D-09 XBig12= 1.16D-13 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 410 with 69 vectors. Isotropic polarizability for W= 0.000000 183.96 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82344 -62.47766 -56.29745 -56.29364 -56.29354 Alpha occ. eigenvalues -- -10.23766 -10.19717 -10.18976 -10.18952 -10.18811 Alpha occ. eigenvalues -- -10.18375 -10.18345 -10.17184 -10.16650 -10.16402 Alpha occ. eigenvalues -- -8.69609 -6.52693 -6.51477 -6.51448 -2.63734 Alpha occ. eigenvalues -- -2.63378 -2.63363 -2.62390 -2.62388 -0.88770 Alpha occ. eigenvalues -- -0.83021 -0.80389 -0.75960 -0.74139 -0.72691 Alpha occ. eigenvalues -- -0.65525 -0.62760 -0.60909 -0.54586 -0.51163 Alpha occ. eigenvalues -- -0.48439 -0.46186 -0.45289 -0.44479 -0.42748 Alpha occ. eigenvalues -- -0.41797 -0.40799 -0.39922 -0.39198 -0.37884 Alpha occ. eigenvalues -- -0.36828 -0.35986 -0.34018 -0.32252 -0.29943 Alpha occ. eigenvalues -- -0.27630 -0.25766 -0.24062 Alpha virt. eigenvalues -- -0.03614 -0.02977 -0.02091 -0.00135 0.01265 Alpha virt. eigenvalues -- 0.01438 0.01912 0.02689 0.03362 0.04096 Alpha virt. eigenvalues -- 0.04208 0.04872 0.05432 0.06200 0.06431 Alpha virt. eigenvalues -- 0.07177 0.07408 0.07956 0.08832 0.09121 Alpha virt. eigenvalues -- 0.09836 0.10213 0.10643 0.10829 0.11874 Alpha virt. eigenvalues -- 0.12247 0.13029 0.13386 0.13789 0.14265 Alpha virt. eigenvalues -- 0.14634 0.15613 0.16338 0.16850 0.17313 Alpha virt. eigenvalues -- 0.17800 0.18126 0.18518 0.19197 0.19765 Alpha virt. eigenvalues -- 0.19958 0.20370 0.20604 0.21109 0.21360 Alpha virt. eigenvalues -- 0.21917 0.22321 0.23099 0.23313 0.24188 Alpha virt. eigenvalues -- 0.24421 0.25244 0.25339 0.25762 0.26539 Alpha virt. eigenvalues -- 0.26641 0.26855 0.28108 0.28482 0.28873 Alpha virt. eigenvalues -- 0.29969 0.30701 0.31658 0.32378 0.33906 Alpha virt. eigenvalues -- 0.35444 0.35763 0.36125 0.36654 0.40133 Alpha virt. eigenvalues -- 0.41629 0.41770 0.42931 0.44039 0.44467 Alpha virt. eigenvalues -- 0.45347 0.46424 0.46715 0.48570 0.48934 Alpha virt. eigenvalues -- 0.49659 0.51055 0.52084 0.52762 0.52952 Alpha virt. eigenvalues -- 0.53414 0.54827 0.55851 0.56336 0.57220 Alpha virt. eigenvalues -- 0.58386 0.58539 0.59420 0.60168 0.60779 Alpha virt. eigenvalues -- 0.61567 0.62661 0.63009 0.63166 0.63526 Alpha virt. eigenvalues -- 0.64761 0.65665 0.66745 0.67026 0.67741 Alpha virt. eigenvalues -- 0.68219 0.69403 0.69621 0.70155 0.71283 Alpha virt. eigenvalues -- 0.71803 0.72430 0.73388 0.74384 0.75616 Alpha virt. eigenvalues -- 0.76555 0.78173 0.78696 0.78878 0.80254 Alpha virt. eigenvalues -- 0.80947 0.81891 0.82826 0.84426 0.84801 Alpha virt. eigenvalues -- 0.85974 0.86226 0.88102 0.88742 0.90664 Alpha virt. eigenvalues -- 0.91986 0.92546 0.93592 0.94828 0.96520 Alpha virt. eigenvalues -- 0.97051 1.02354 1.02841 1.04625 1.05476 Alpha virt. eigenvalues -- 1.08634 1.09553 1.12270 1.13234 1.15606 Alpha virt. eigenvalues -- 1.17456 1.17741 1.18746 1.20282 1.21150 Alpha virt. eigenvalues -- 1.23582 1.25001 1.27018 1.28238 1.29523 Alpha virt. eigenvalues -- 1.30430 1.30900 1.31363 1.32379 1.33115 Alpha virt. eigenvalues -- 1.35849 1.36474 1.39572 1.40459 1.44010 Alpha virt. eigenvalues -- 1.46124 1.46587 1.48573 1.50093 1.51694 Alpha virt. eigenvalues -- 1.52724 1.53184 1.54820 1.59856 1.61931 Alpha virt. eigenvalues -- 1.62836 1.65748 1.67389 1.72589 1.74220 Alpha virt. eigenvalues -- 1.76211 1.77529 1.78640 1.82960 1.84027 Alpha virt. eigenvalues -- 1.84729 1.85629 1.86002 1.88215 1.90734 Alpha virt. eigenvalues -- 1.92260 1.95492 1.96298 1.97989 1.99496 Alpha virt. eigenvalues -- 2.02393 2.03785 2.14305 2.15523 2.17123 Alpha virt. eigenvalues -- 2.20191 2.22818 2.23161 2.24030 2.25985 Alpha virt. eigenvalues -- 2.26605 2.28894 2.33486 2.33637 2.36038 Alpha virt. eigenvalues -- 2.37393 2.40252 2.41347 2.46039 2.49536 Alpha virt. eigenvalues -- 2.51515 2.55915 2.56292 2.63497 2.66085 Alpha virt. eigenvalues -- 2.68774 2.70021 2.71111 2.72223 2.73649 Alpha virt. eigenvalues -- 2.75002 2.77238 2.77865 2.81218 2.81462 Alpha virt. eigenvalues -- 2.84180 2.85035 2.87733 2.89103 2.91204 Alpha virt. eigenvalues -- 2.92565 2.95612 2.99885 3.02738 3.04345 Alpha virt. eigenvalues -- 3.07824 3.09388 3.10324 3.13276 3.15215 Alpha virt. eigenvalues -- 3.17653 3.18988 3.20511 3.21899 3.24651 Alpha virt. eigenvalues -- 3.26225 3.26938 3.28509 3.28757 3.30014 Alpha virt. eigenvalues -- 3.33430 3.34068 3.35974 3.37330 3.38228 Alpha virt. eigenvalues -- 3.41942 3.43033 3.44950 3.46071 3.48058 Alpha virt. eigenvalues -- 3.48655 3.50670 3.52587 3.52760 3.54786 Alpha virt. eigenvalues -- 3.55603 3.57137 3.57802 3.58818 3.59289 Alpha virt. eigenvalues -- 3.61980 3.63283 3.63365 3.65726 3.66295 Alpha virt. eigenvalues -- 3.72503 3.74115 3.76040 3.77565 3.79575 Alpha virt. eigenvalues -- 3.83424 3.83855 3.83918 3.87764 3.89774 Alpha virt. eigenvalues -- 3.91340 3.91947 3.93474 3.96389 4.00348 Alpha virt. eigenvalues -- 4.05764 4.07230 4.13669 4.20150 4.22681 Alpha virt. eigenvalues -- 4.22779 4.29399 4.30596 4.38527 4.45567 Alpha virt. eigenvalues -- 4.48317 4.55997 4.66946 4.76697 4.80941 Alpha virt. eigenvalues -- 5.00515 5.26972 6.20061 6.24251 6.24916 Alpha virt. eigenvalues -- 6.40670 6.42617 6.98378 7.56600 7.68926 Alpha virt. eigenvalues -- 7.86860 23.63367 23.79214 23.95383 24.00352 Alpha virt. eigenvalues -- 24.02285 24.03718 24.08836 24.11293 24.14927 Alpha virt. eigenvalues -- 24.31367 48.11875 289.77417 289.89969 290.09721 Alpha virt. eigenvalues -- 1020.95972 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.564925 0.324927 -0.471864 0.284079 -0.106697 0.022504 2 C 0.324927 8.559015 -2.504777 0.872314 -0.921159 0.348281 3 C -0.471864 -2.504777 9.885362 -1.740023 1.167135 -0.689730 4 C 0.284079 0.872314 -1.740023 8.955274 -1.233811 -0.013053 5 C -0.106697 -0.921159 1.167135 -1.233811 6.903185 -0.247082 6 C 0.022504 0.348281 -0.689730 -0.013053 -0.247082 6.761180 7 C -0.004482 -0.510121 0.687501 -0.828090 0.682577 -0.272573 8 C -0.124129 0.520704 -0.491462 -0.511646 -0.525215 0.022877 9 H -0.008629 0.021754 -0.094071 0.019822 -0.007031 0.029152 10 H 0.000327 0.000183 0.019533 0.001870 0.021411 -0.061921 11 H -0.000059 0.000088 -0.002401 0.001146 -0.116099 0.481254 12 Br 0.000328 0.001007 0.039800 0.081300 -0.104509 0.063701 13 H 0.000184 0.007835 -0.066477 0.498842 -0.142447 -0.005599 14 C -0.022548 -0.692800 -0.773818 0.452469 -0.016457 -0.007639 15 C -0.095995 0.248793 -0.318520 0.073099 -0.052295 0.009485 16 H 0.002073 -0.019744 -0.014063 -0.018935 -0.000954 0.000091 17 H 0.005215 -0.004916 -0.003521 0.022737 -0.000497 -0.000620 18 H -0.003774 0.003440 0.045754 -0.005064 0.000413 0.001469 19 H -0.017397 -0.025781 0.071755 -0.009105 0.000745 -0.000568 20 H 0.377095 -0.069819 0.086154 0.003071 0.004249 -0.000191 21 H 0.408636 0.014066 -0.142721 -0.020987 -0.009650 0.000234 22 H 0.396040 -0.025960 0.012917 0.017498 0.007817 0.002762 7 8 9 10 11 12 1 C -0.004482 -0.124129 -0.008629 0.000327 -0.000059 0.000328 2 C -0.510121 0.520704 0.021754 0.000183 0.000088 0.001007 3 C 0.687501 -0.491462 -0.094071 0.019533 -0.002401 0.039800 4 C -0.828090 -0.511646 0.019822 0.001870 0.001146 0.081300 5 C 0.682577 -0.525215 -0.007031 0.021411 -0.116099 -0.104509 6 C -0.272573 0.022877 0.029152 -0.061921 0.481254 0.063701 7 C 6.234564 -0.084642 -0.077652 0.439594 -0.048903 0.035252 8 C -0.084642 7.304175 0.456870 -0.079573 0.028557 0.007418 9 H -0.077652 0.456870 0.556414 -0.005328 -0.000374 -0.000056 10 H 0.439594 -0.079573 -0.005328 0.558773 -0.005185 -0.000426 11 H -0.048903 0.028557 -0.000374 -0.005185 0.539767 -0.007361 12 Br 0.035252 0.007418 -0.000056 -0.000426 -0.007361 34.964906 13 H -0.014106 0.047852 -0.000366 0.000058 0.000052 -0.005401 14 C -0.115384 -0.091930 0.000732 0.000468 0.000068 0.002704 15 C -0.021003 0.056783 -0.000685 0.000025 0.000047 -0.000047 16 H -0.000843 0.018379 -0.000010 0.000001 -0.000000 0.000114 17 H 0.001136 -0.013625 0.000009 -0.000000 -0.000000 -0.000077 18 H 0.005148 0.002064 -0.000014 -0.000005 0.000003 -0.000425 19 H 0.002627 0.001038 -0.000079 -0.000001 0.000000 -0.000058 20 H 0.000421 -0.011180 -0.000249 -0.000002 0.000000 -0.000033 21 H 0.019940 0.045991 0.001840 0.000041 -0.000000 0.000043 22 H -0.014420 -0.019627 0.000357 -0.000001 -0.000002 -0.000168 13 14 15 16 17 18 1 C 0.000184 -0.022548 -0.095995 0.002073 0.005215 -0.003774 2 C 0.007835 -0.692800 0.248793 -0.019744 -0.004916 0.003440 3 C -0.066477 -0.773818 -0.318520 -0.014063 -0.003521 0.045754 4 C 0.498842 0.452469 0.073099 -0.018935 0.022737 -0.005064 5 C -0.142447 -0.016457 -0.052295 -0.000954 -0.000497 0.000413 6 C -0.005599 -0.007639 0.009485 0.000091 -0.000620 0.001469 7 C -0.014106 -0.115384 -0.021003 -0.000843 0.001136 0.005148 8 C 0.047852 -0.091930 0.056783 0.018379 -0.013625 0.002064 9 H -0.000366 0.000732 -0.000685 -0.000010 0.000009 -0.000014 10 H 0.000058 0.000468 0.000025 0.000001 -0.000000 -0.000005 11 H 0.000052 0.000068 0.000047 -0.000000 -0.000000 0.000003 12 Br -0.005401 0.002704 -0.000047 0.000114 -0.000077 -0.000425 13 H 0.528779 0.021430 -0.002645 0.000233 -0.000604 -0.001788 14 C 0.021430 6.919158 0.139764 -0.013113 -0.058788 -0.092408 15 C -0.002645 0.139764 5.349488 0.413060 0.414012 0.416903 16 H 0.000233 -0.013113 0.413060 0.568047 -0.034515 -0.026366 17 H -0.000604 -0.058788 0.414012 -0.034515 0.566270 -0.028644 18 H -0.001788 -0.092408 0.416903 -0.026366 -0.028644 0.540754 19 H -0.000477 0.339208 -0.048969 -0.004797 -0.001004 0.006404 20 H -0.000077 -0.020581 -0.001966 -0.000040 -0.000047 0.000051 21 H 0.000115 0.038789 0.006058 0.000111 -0.000061 0.000032 22 H -0.000195 -0.012934 -0.001568 -0.000050 0.000144 -0.000017 19 20 21 22 1 C -0.017397 0.377095 0.408636 0.396040 2 C -0.025781 -0.069819 0.014066 -0.025960 3 C 0.071755 0.086154 -0.142721 0.012917 4 C -0.009105 0.003071 -0.020987 0.017498 5 C 0.000745 0.004249 -0.009650 0.007817 6 C -0.000568 -0.000191 0.000234 0.002762 7 C 0.002627 0.000421 0.019940 -0.014420 8 C 0.001038 -0.011180 0.045991 -0.019627 9 H -0.000079 -0.000249 0.001840 0.000357 10 H -0.000001 -0.000002 0.000041 -0.000001 11 H 0.000000 0.000000 -0.000000 -0.000002 12 Br -0.000058 -0.000033 0.000043 -0.000168 13 H -0.000477 -0.000077 0.000115 -0.000195 14 C 0.339208 -0.020581 0.038789 -0.012934 15 C -0.048969 -0.001966 0.006058 -0.001568 16 H -0.004797 -0.000040 0.000111 -0.000050 17 H -0.001004 -0.000047 -0.000061 0.000144 18 H 0.006404 0.000051 0.000032 -0.000017 19 H 0.592924 0.005489 0.000463 0.000536 20 H 0.005489 0.556255 -0.024720 -0.025705 21 H 0.000463 -0.024720 0.567797 -0.038680 22 H 0.000536 -0.025705 -0.038680 0.564088 Mulliken charges: 1 1 C -0.530757 2 C -0.147330 3 C 1.297538 4 C -0.902807 5 C 0.696370 6 C -0.444012 7 C -0.116542 8 C -0.559680 9 H 0.107593 10 H 0.110159 11 H 0.129403 12 Br -0.078013 13 H 0.134801 14 C 0.003609 15 C -0.583824 16 H 0.131321 17 H 0.137395 18 H 0.136071 19 H 0.087049 20 H 0.121825 21 H 0.132664 22 H 0.137166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139102 2 C -0.147330 3 C 1.297538 4 C -0.768006 5 C 0.696370 6 C -0.314609 7 C -0.006383 8 C -0.452086 12 Br -0.078013 14 C 0.090658 15 C -0.179037 APT charges: 1 1 C 0.038994 2 C 0.074852 3 C 0.149533 4 C -0.250875 5 C 0.527106 6 C -0.230404 7 C 0.025989 8 C -0.123975 9 H 0.053019 10 H 0.030682 11 H 0.078634 12 Br -0.347757 13 H 0.079050 14 C -0.021389 15 C 0.033527 16 H -0.026874 17 H -0.012858 18 H -0.001257 19 H -0.015944 20 H -0.028330 21 H -0.011267 22 H -0.020455 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021058 2 C 0.074852 3 C 0.149533 4 C -0.171826 5 C 0.527106 6 C -0.151770 7 C 0.056671 8 C -0.070956 12 Br -0.347757 14 C -0.037334 15 C -0.007462 Electronic spatial extent (au): = 3036.1007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3044 Y= 0.9616 Z= -0.3788 Tot= 2.5255 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.2677 YY= -72.7722 ZZ= -80.9913 XY= -1.8485 XZ= 1.4483 YZ= -1.9329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2573 YY= 4.2382 ZZ= -3.9809 XY= -1.8485 XZ= 1.4483 YZ= -1.9329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.5552 YYY= -8.2603 ZZZ= 10.2600 XYY= -24.3744 XXY= -7.1318 XXZ= 4.7616 XZZ= -27.2150 YZZ= -7.4514 YYZ= -7.2878 XYZ= 4.2694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2464.6950 YYYY= -851.7904 ZZZZ= -351.3932 XXXY= 40.0275 XXXZ= -4.7369 YYYX= 46.0969 YYYZ= -34.9318 ZZZX= -21.5031 ZZZY= 0.4736 XXYY= -536.3572 XXZZ= -483.5049 YYZZ= -209.1733 XXYZ= -4.4699 YYXZ= -12.7816 ZZXY= 13.0843 N-N= 8.017805292367D+02 E-N=-8.655770598819D+03 KE= 2.957343019253D+03 Exact polarizability: 223.971 -0.952 195.417 1.545 -4.671 132.480 Approx polarizability: 252.985 0.782 239.798 -0.763 -11.212 161.282 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.3132 -3.1237 -1.6096 -0.0061 -0.0044 0.0065 Low frequencies --- 29.8522 92.4368 119.3175 Diagonal vibrational polarizability: 10.0909946 5.0501002 10.6289352 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 -- 29.8354 92.4356 119.3173 Red. masses -- 3.5332 3.7691 3.1096 Frc consts -- 0.0019 0.0190 0.0261 IR Inten -- 0.0486 0.2909 1.3822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.10 0.19 -0.07 0.09 -0.06 -0.16 -0.07 0.10 2 6 -0.01 -0.03 0.04 0.01 -0.02 -0.06 -0.05 -0.00 -0.03 3 6 -0.01 -0.04 -0.01 -0.01 -0.08 -0.11 -0.00 0.04 -0.13 4 6 -0.01 -0.01 0.02 -0.01 -0.09 -0.15 0.01 0.03 -0.17 5 6 -0.00 -0.02 -0.02 -0.01 -0.03 -0.02 0.00 0.04 -0.08 6 6 0.01 -0.05 -0.10 -0.02 0.03 0.12 -0.02 0.08 0.01 7 6 0.02 -0.07 -0.14 -0.01 0.03 0.12 -0.02 0.09 0.01 8 6 0.01 -0.07 -0.09 -0.01 -0.03 0.01 -0.01 0.07 -0.05 9 1 0.02 -0.09 -0.12 -0.01 -0.02 0.05 -0.02 0.10 -0.01 10 1 0.03 -0.10 -0.20 -0.01 0.07 0.23 -0.04 0.11 0.08 11 1 0.02 -0.05 -0.13 -0.02 0.08 0.24 -0.03 0.10 0.08 12 35 -0.02 0.03 0.05 -0.05 0.04 0.01 0.07 -0.02 0.04 13 1 -0.02 0.01 0.07 -0.01 -0.13 -0.24 0.02 0.01 -0.23 14 6 0.07 0.05 -0.04 0.13 -0.01 0.02 -0.09 -0.06 0.06 15 6 0.17 0.14 -0.17 0.28 -0.14 0.04 -0.04 -0.04 0.01 16 1 0.20 0.31 -0.18 0.32 -0.07 0.06 0.10 -0.32 0.19 17 1 0.24 0.06 -0.31 0.41 -0.17 0.07 -0.38 0.08 0.08 18 1 0.14 0.12 -0.13 0.22 -0.28 -0.01 0.16 0.13 -0.25 19 1 0.05 0.04 -0.00 0.15 0.09 0.10 -0.17 -0.14 0.19 20 1 -0.12 -0.07 0.21 -0.07 0.13 0.03 -0.23 -0.13 0.24 21 1 -0.17 -0.05 0.31 -0.08 0.07 -0.12 -0.04 -0.08 0.14 22 1 -0.22 -0.22 0.15 -0.14 0.14 -0.10 -0.31 -0.04 0.01 4 5 6 A A A Frequencies -- 162.5320 175.3519 182.4528 Red. masses -- 1.5398 2.3849 1.1892 Frc consts -- 0.0240 0.0432 0.0233 IR Inten -- 0.1381 0.3396 0.9977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.01 -0.04 0.01 0.01 0.02 0.03 -0.03 2 6 -0.03 -0.01 -0.01 0.02 0.01 -0.03 -0.01 -0.02 0.02 3 6 -0.01 0.02 -0.02 0.01 -0.01 -0.03 0.00 -0.01 -0.00 4 6 -0.02 0.06 0.05 0.00 0.04 0.13 0.00 0.00 0.03 5 6 -0.01 0.07 0.06 -0.00 0.05 0.17 -0.00 0.00 0.04 6 6 -0.01 0.07 0.06 -0.00 0.05 0.17 0.00 0.00 0.04 7 6 -0.00 0.03 -0.01 0.00 -0.02 -0.02 0.01 -0.01 -0.00 8 6 -0.00 -0.00 -0.07 0.01 -0.06 -0.16 0.01 -0.02 -0.03 9 1 0.01 -0.03 -0.14 0.02 -0.13 -0.33 0.01 -0.04 -0.07 10 1 0.00 0.02 -0.03 -0.00 -0.04 -0.08 0.01 -0.02 -0.02 11 1 -0.01 0.08 0.08 -0.01 0.07 0.24 0.00 0.01 0.05 12 35 0.03 -0.02 -0.01 -0.01 -0.01 -0.03 -0.01 -0.00 -0.01 13 1 -0.03 0.07 0.07 0.01 0.05 0.16 0.00 0.01 0.04 14 6 -0.03 -0.03 0.01 0.04 0.01 -0.03 -0.02 -0.03 0.04 15 6 0.00 -0.06 0.01 0.01 -0.01 0.01 0.02 0.05 -0.04 16 1 -0.15 0.40 -0.22 0.11 -0.38 0.17 0.08 0.05 0.01 17 1 0.51 -0.25 -0.11 -0.35 0.15 0.15 -0.07 0.05 -0.12 18 1 -0.30 -0.33 0.35 0.22 0.17 -0.24 0.08 0.12 -0.10 19 1 -0.03 -0.01 0.02 0.04 0.02 -0.02 -0.05 -0.06 0.08 20 1 -0.07 -0.05 0.06 0.05 0.14 -0.10 -0.21 -0.24 0.34 21 1 -0.02 -0.03 0.01 -0.23 0.09 0.14 0.45 -0.17 -0.32 22 1 -0.09 -0.01 -0.01 -0.01 -0.21 0.05 -0.15 0.54 -0.17 7 8 9 A A A Frequencies -- 245.7125 255.7947 274.1438 Red. masses -- 2.9925 2.1468 3.4442 Frc consts -- 0.1064 0.0828 0.1525 IR Inten -- 1.0066 3.2055 0.3265 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.16 -0.01 0.03 0.06 -0.10 0.18 -0.09 0.06 2 6 -0.01 0.00 -0.04 -0.07 -0.06 0.07 0.08 0.06 0.02 3 6 -0.02 0.10 0.05 -0.04 -0.02 0.03 0.10 0.09 -0.10 4 6 -0.03 0.13 0.10 -0.06 0.03 0.01 0.12 0.00 -0.11 5 6 -0.04 0.08 0.02 -0.04 0.06 -0.01 0.05 -0.07 -0.00 6 6 -0.06 0.03 -0.10 0.00 0.06 -0.02 -0.03 -0.03 0.09 7 6 -0.06 0.06 -0.04 0.03 0.01 -0.01 -0.07 0.01 -0.02 8 6 -0.04 0.11 0.05 0.01 -0.02 0.02 -0.00 0.08 -0.14 9 1 -0.06 0.13 0.06 0.03 -0.05 0.02 -0.05 0.14 -0.20 10 1 -0.06 0.04 -0.09 0.08 0.01 -0.02 -0.17 0.02 -0.00 11 1 -0.05 -0.02 -0.22 0.02 0.09 -0.03 -0.06 -0.04 0.22 12 35 -0.02 -0.02 0.00 0.02 -0.01 0.01 -0.06 -0.00 -0.00 13 1 -0.03 0.15 0.14 -0.10 0.03 0.01 0.21 -0.00 -0.13 14 6 0.01 0.00 -0.04 -0.10 -0.11 0.14 -0.05 -0.06 0.15 15 6 0.17 -0.15 -0.02 0.08 0.04 -0.09 0.01 0.07 0.03 16 1 0.32 -0.31 0.14 0.26 0.17 0.04 0.03 0.29 -0.00 17 1 0.09 -0.08 0.11 -0.02 -0.02 -0.33 0.09 -0.03 -0.17 18 1 0.24 -0.21 -0.26 0.18 0.13 -0.21 -0.02 0.08 0.10 19 1 0.01 0.06 0.03 -0.13 -0.13 0.21 -0.15 -0.20 0.28 20 1 0.01 -0.34 -0.03 0.21 0.28 -0.39 0.19 -0.15 -0.14 21 1 0.30 -0.19 0.03 -0.30 0.12 -0.14 0.16 -0.05 0.20 22 1 0.13 -0.10 -0.00 0.28 -0.09 0.06 0.29 -0.25 0.14 10 11 12 A A A Frequencies -- 298.0662 342.9583 438.4141 Red. masses -- 6.2085 3.9011 3.2840 Frc consts -- 0.3250 0.2703 0.3719 IR Inten -- 3.1937 0.7456 3.9505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.03 0.16 -0.09 0.03 0.02 -0.03 -0.01 2 6 -0.04 0.00 -0.04 -0.05 -0.01 0.12 0.09 -0.06 -0.05 3 6 -0.03 0.01 0.01 -0.10 -0.09 0.06 0.02 -0.08 -0.11 4 6 0.07 -0.09 0.13 -0.14 -0.07 -0.13 -0.05 0.09 0.13 5 6 0.06 -0.17 0.10 -0.09 0.04 -0.07 -0.04 0.01 -0.12 6 6 -0.13 -0.23 0.03 -0.12 0.09 0.08 -0.08 0.00 -0.14 7 6 -0.25 -0.09 0.03 -0.08 -0.04 -0.05 -0.07 0.07 0.19 8 6 -0.20 0.02 0.04 -0.11 -0.13 -0.07 -0.05 -0.07 -0.08 9 1 -0.26 0.12 0.02 -0.09 -0.18 -0.11 -0.07 -0.05 -0.12 10 1 -0.36 -0.09 0.02 0.01 -0.05 -0.08 -0.03 0.19 0.49 11 1 -0.21 -0.42 0.01 -0.12 0.17 0.24 -0.07 -0.02 -0.21 12 35 0.11 0.11 -0.04 0.06 0.02 -0.00 0.01 0.00 0.00 13 1 0.16 -0.07 0.17 -0.25 -0.11 -0.23 -0.13 0.19 0.40 14 6 -0.10 -0.07 0.05 0.06 0.11 -0.01 0.15 -0.08 0.05 15 6 0.04 -0.05 -0.06 0.01 0.07 0.08 -0.01 0.08 0.06 16 1 0.16 0.04 0.02 -0.04 -0.02 0.05 -0.15 0.08 -0.06 17 1 0.05 -0.09 -0.16 0.01 0.10 0.17 -0.13 0.08 -0.04 18 1 0.07 -0.08 -0.15 0.00 0.05 0.09 0.02 0.29 0.23 19 1 -0.16 -0.11 0.16 0.15 0.21 -0.14 0.13 -0.13 0.08 20 1 -0.03 0.03 -0.05 0.10 -0.27 -0.12 0.02 0.00 0.03 21 1 -0.11 0.01 -0.01 0.31 -0.14 0.00 -0.01 -0.02 0.01 22 1 -0.05 -0.05 -0.03 0.34 -0.00 0.12 -0.04 -0.06 -0.04 13 14 15 A A A Frequencies -- 466.9166 523.9043 582.2098 Red. masses -- 3.5167 3.7274 3.5487 Frc consts -- 0.4517 0.6028 0.7087 IR Inten -- 2.0395 2.5959 3.6538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.01 0.06 0.14 0.15 0.11 0.12 0.12 2 6 0.13 -0.08 -0.07 0.12 -0.11 0.16 0.17 0.22 -0.16 3 6 0.06 -0.04 -0.03 0.10 0.04 0.13 -0.02 -0.10 -0.02 4 6 -0.01 0.02 -0.09 0.04 0.09 -0.03 -0.07 -0.07 0.01 5 6 -0.04 0.14 0.20 0.00 -0.00 -0.14 -0.03 0.07 0.03 6 6 -0.10 0.05 -0.01 -0.12 0.05 0.03 -0.01 0.05 -0.06 7 6 -0.06 -0.06 -0.14 -0.08 -0.02 -0.00 0.03 -0.01 0.03 8 6 -0.06 0.05 0.17 -0.03 -0.00 -0.05 -0.05 -0.13 0.04 9 1 -0.11 0.16 0.28 -0.09 0.07 -0.19 -0.01 -0.18 0.10 10 1 0.00 -0.16 -0.39 -0.05 -0.02 -0.00 0.16 0.01 0.06 11 1 -0.09 -0.01 -0.15 -0.13 0.09 0.17 0.01 0.06 -0.13 12 35 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 13 1 -0.07 -0.07 -0.33 -0.00 0.09 -0.02 -0.18 -0.08 0.00 14 6 0.16 -0.13 0.04 0.02 -0.09 -0.10 -0.14 -0.00 0.03 15 6 -0.02 0.05 0.03 -0.05 -0.15 -0.14 -0.03 -0.06 -0.07 16 1 -0.18 0.08 -0.11 -0.04 -0.18 -0.13 0.16 0.04 0.07 17 1 -0.14 0.03 -0.09 -0.03 -0.13 -0.09 0.06 -0.11 -0.13 18 1 0.01 0.26 0.24 -0.06 -0.18 -0.17 -0.02 -0.19 -0.25 19 1 0.13 -0.20 0.08 0.05 -0.15 -0.24 -0.23 -0.18 0.11 20 1 0.01 0.10 0.12 0.17 0.40 0.32 0.02 -0.01 0.22 21 1 -0.08 0.02 -0.00 -0.16 0.13 -0.07 0.26 0.18 0.45 22 1 -0.15 -0.03 -0.08 -0.03 0.25 0.09 -0.11 -0.11 0.02 16 17 18 A A A Frequencies -- 618.5426 671.0303 714.7798 Red. masses -- 4.2255 6.7879 1.9255 Frc consts -- 0.9525 1.8008 0.5796 IR Inten -- 1.2834 16.5727 39.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.11 0.02 0.01 0.04 -0.02 -0.02 -0.03 2 6 -0.09 -0.07 0.20 -0.00 -0.07 0.07 0.02 0.01 -0.03 3 6 0.03 -0.07 -0.24 -0.09 -0.07 0.03 -0.01 0.07 0.18 4 6 0.01 0.00 -0.10 0.07 -0.29 0.10 0.01 -0.02 -0.08 5 6 -0.03 0.09 0.28 0.27 0.05 0.03 -0.01 0.03 0.07 6 6 -0.00 -0.08 -0.14 0.14 0.11 -0.06 -0.00 -0.03 -0.06 7 6 -0.01 0.01 0.11 -0.06 0.43 -0.15 -0.01 0.05 0.14 8 6 0.03 0.00 -0.07 -0.25 0.02 -0.04 0.01 -0.02 -0.07 9 1 -0.00 0.13 0.16 -0.12 -0.16 0.04 0.04 -0.22 -0.59 10 1 -0.06 0.08 0.28 0.01 0.44 -0.13 0.00 -0.07 -0.14 11 1 0.02 -0.19 -0.45 -0.04 -0.23 0.02 0.02 -0.17 -0.45 12 35 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 13 1 0.05 0.02 -0.06 0.01 -0.31 0.06 0.02 -0.17 -0.45 14 6 -0.04 0.07 -0.06 0.06 -0.04 -0.01 0.00 -0.02 0.01 15 6 -0.02 -0.03 -0.04 -0.01 -0.02 -0.02 0.01 0.00 0.01 16 1 0.01 -0.11 -0.00 -0.09 -0.04 -0.08 0.00 0.03 0.00 17 1 0.08 0.00 0.12 -0.06 -0.02 -0.03 -0.02 -0.01 -0.03 18 1 -0.07 -0.19 -0.12 -0.01 0.04 0.05 0.02 0.04 0.02 19 1 -0.02 0.05 -0.15 0.08 -0.04 -0.05 0.02 0.02 -0.00 20 1 0.11 0.08 -0.06 0.06 0.08 0.04 -0.02 0.00 0.03 21 1 0.02 -0.00 -0.11 -0.04 -0.02 -0.08 -0.04 -0.00 -0.01 22 1 0.30 0.20 0.23 0.07 0.09 0.06 -0.09 -0.04 -0.07 19 20 21 A A A Frequencies -- 767.0146 800.3064 846.1632 Red. masses -- 5.2779 1.5136 1.1310 Frc consts -- 1.8294 0.5712 0.4771 IR Inten -- 51.5088 40.1028 27.2604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.09 -0.11 -0.01 -0.01 -0.02 -0.01 -0.02 0.01 2 6 -0.02 0.01 0.04 0.02 0.01 -0.01 0.01 -0.00 -0.01 3 6 0.20 -0.08 0.04 -0.01 0.04 0.11 -0.01 0.01 0.02 4 6 0.23 0.04 -0.01 -0.00 -0.00 -0.02 -0.02 -0.00 0.02 5 6 0.26 0.17 -0.03 -0.01 0.03 0.08 -0.02 -0.01 0.00 6 6 -0.17 0.13 -0.07 0.01 -0.04 -0.10 0.01 -0.01 -0.02 7 6 -0.04 -0.11 0.04 0.00 -0.02 -0.05 0.01 -0.00 -0.01 8 6 -0.08 -0.19 0.06 0.01 -0.02 -0.08 -0.00 -0.01 0.00 9 1 -0.18 -0.03 0.06 -0.01 0.13 0.31 0.00 -0.03 -0.01 10 1 0.29 -0.07 0.12 -0.05 0.26 0.64 0.00 0.03 0.09 11 1 -0.22 0.06 0.00 -0.02 0.19 0.48 0.01 0.06 0.10 12 35 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.08 0.06 0.03 0.01 -0.06 -0.16 -0.01 -0.06 -0.13 14 6 -0.13 0.10 -0.02 0.00 -0.02 0.02 0.03 0.04 -0.06 15 6 0.01 0.09 0.06 0.00 -0.01 0.01 0.02 0.03 -0.02 16 1 0.20 0.06 0.23 0.02 0.04 0.01 -0.13 -0.17 -0.10 17 1 0.22 0.09 0.22 -0.04 -0.03 -0.07 0.11 0.11 0.27 18 1 -0.04 -0.20 -0.17 0.03 0.05 0.01 -0.07 -0.09 0.05 19 1 -0.16 0.05 -0.03 0.08 0.09 -0.09 -0.39 -0.47 0.58 20 1 -0.09 -0.07 -0.14 -0.02 0.00 0.04 0.06 0.07 -0.06 21 1 -0.14 -0.10 -0.18 -0.01 0.01 0.03 -0.07 -0.05 -0.16 22 1 -0.08 -0.04 -0.11 -0.09 -0.05 -0.06 0.08 0.11 0.05 22 23 24 A A A Frequencies -- 917.0708 919.9971 925.1994 Red. masses -- 1.7043 1.4225 1.4646 Frc consts -- 0.8445 0.7094 0.7387 IR Inten -- 10.9448 17.3969 6.8581 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.04 -0.01 0.00 -0.00 0.02 -0.01 0.01 2 6 0.10 -0.04 0.01 -0.01 0.02 -0.01 0.02 -0.03 0.01 3 6 0.01 -0.00 0.03 -0.01 0.02 0.05 0.01 -0.03 -0.07 4 6 -0.05 -0.04 -0.06 0.01 -0.06 -0.14 -0.02 0.01 0.04 5 6 -0.07 -0.03 0.02 0.01 0.03 0.05 -0.02 -0.01 0.02 6 6 0.03 -0.00 0.04 -0.00 -0.02 -0.05 0.01 -0.05 -0.10 7 6 -0.01 0.06 -0.02 0.00 -0.00 0.03 -0.00 0.02 0.00 8 6 0.01 0.02 -0.05 -0.00 0.01 0.04 -0.00 0.05 0.10 9 1 0.00 0.11 0.19 0.01 -0.10 -0.24 0.04 -0.22 -0.57 10 1 -0.09 0.05 -0.03 0.02 -0.05 -0.10 -0.02 -0.02 -0.11 11 1 0.04 -0.09 -0.20 -0.02 0.10 0.25 -0.03 0.22 0.58 12 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.09 0.12 0.33 -0.03 0.32 0.80 -0.01 -0.08 -0.20 14 6 -0.06 -0.01 -0.04 0.02 0.00 0.01 -0.03 -0.01 -0.01 15 6 -0.00 0.10 0.07 0.01 -0.02 -0.02 -0.01 0.04 0.04 16 1 0.26 0.08 0.29 -0.09 -0.05 -0.10 0.14 0.06 0.16 17 1 0.25 0.07 0.19 -0.07 0.00 -0.02 0.11 0.02 0.06 18 1 -0.03 -0.19 -0.19 0.00 0.06 0.09 -0.01 -0.09 -0.11 19 1 -0.07 -0.18 -0.20 -0.03 -0.00 0.13 0.02 -0.02 -0.19 20 1 0.12 0.22 0.25 -0.02 -0.03 -0.03 0.04 0.06 0.08 21 1 -0.23 -0.03 -0.12 0.02 0.00 0.01 -0.06 -0.00 -0.03 22 1 -0.24 -0.02 -0.19 0.02 -0.00 0.01 -0.04 0.01 -0.03 25 26 27 A A A Frequencies -- 996.0047 1013.9848 1050.8116 Red. masses -- 1.3425 5.9520 1.5468 Frc consts -- 0.7847 3.6056 1.0063 IR Inten -- 0.4298 10.3536 20.5749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.10 -0.08 0.05 2 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.04 0.01 -0.06 3 6 -0.00 -0.00 -0.01 0.03 0.00 0.00 -0.04 0.03 -0.04 4 6 0.00 -0.01 -0.02 0.04 0.36 -0.14 -0.00 -0.01 0.01 5 6 0.00 0.00 -0.00 -0.06 -0.05 0.02 0.04 0.02 -0.01 6 6 -0.00 0.03 0.06 0.31 -0.14 0.07 0.01 0.01 -0.01 7 6 0.01 -0.05 -0.12 0.01 0.06 -0.03 0.01 -0.05 0.02 8 6 -0.00 0.03 0.08 -0.34 -0.22 0.07 -0.02 -0.01 0.00 9 1 0.03 -0.19 -0.48 -0.31 -0.30 0.06 -0.04 0.02 -0.00 10 1 -0.04 0.27 0.68 0.14 0.06 -0.01 0.05 -0.06 0.01 11 1 0.02 -0.14 -0.37 0.33 -0.13 0.07 0.04 0.07 -0.01 12 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.01 0.03 0.07 0.19 0.38 -0.14 0.02 -0.02 -0.02 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.08 0.02 -0.04 15 6 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.06 -0.03 0.04 16 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.12 0.05 -0.13 17 1 0.00 0.00 0.00 -0.03 -0.02 -0.05 -0.18 -0.01 -0.10 18 1 0.00 0.00 0.00 0.01 0.03 0.01 0.11 0.26 0.26 19 1 0.00 0.01 -0.01 0.02 0.05 -0.01 -0.04 0.27 0.10 20 1 0.01 0.00 0.00 0.00 -0.00 -0.02 0.29 0.41 0.38 21 1 -0.01 -0.00 -0.01 -0.02 -0.02 -0.04 -0.33 -0.06 -0.23 22 1 0.01 0.01 0.01 0.01 0.02 0.01 -0.15 0.17 -0.11 28 29 30 A A A Frequencies -- 1064.3262 1068.9463 1072.0265 Red. masses -- 1.7178 1.8534 2.0618 Frc consts -- 1.1465 1.2478 1.3961 IR Inten -- 9.0193 2.0569 15.6759 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.00 -0.08 -0.09 0.04 0.06 -0.04 -0.14 2 6 -0.06 -0.06 -0.04 0.10 0.10 -0.02 0.01 0.03 0.16 3 6 -0.03 0.01 0.01 0.04 -0.00 -0.01 0.05 -0.03 -0.04 4 6 -0.00 0.02 -0.01 0.00 -0.03 0.02 0.01 -0.00 0.02 5 6 0.05 0.03 -0.01 -0.07 -0.04 0.01 -0.07 -0.05 0.02 6 6 0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.03 0.01 -0.01 7 6 -0.00 -0.02 0.01 0.01 0.02 -0.01 0.00 0.05 -0.02 8 6 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.01 0.02 9 1 -0.00 0.00 0.02 -0.03 0.03 -0.01 0.05 -0.08 -0.04 10 1 -0.05 -0.02 0.01 0.08 0.02 -0.01 0.08 0.06 -0.01 11 1 -0.01 -0.06 0.02 0.03 0.11 -0.04 -0.05 0.00 0.00 12 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.04 0.02 -0.02 0.05 -0.04 -0.00 0.08 -0.04 -0.06 14 6 -0.08 -0.11 0.03 -0.02 -0.02 0.14 0.01 0.10 0.09 15 6 0.10 0.10 -0.05 0.01 0.01 -0.10 -0.01 -0.05 -0.09 16 1 -0.20 -0.38 -0.19 -0.15 -0.27 -0.16 -0.19 -0.16 -0.22 17 1 0.13 0.31 0.54 0.03 0.13 0.23 -0.09 0.02 0.02 18 1 -0.14 -0.10 0.24 -0.15 -0.18 0.02 -0.07 -0.05 0.03 19 1 0.06 0.06 -0.21 0.22 0.27 -0.23 -0.03 0.16 0.27 20 1 -0.04 -0.04 0.12 0.07 0.09 -0.21 -0.02 0.01 0.30 21 1 0.14 0.13 0.28 -0.19 -0.21 -0.44 -0.11 0.11 0.23 22 1 -0.08 -0.15 -0.05 0.20 0.28 0.15 -0.45 -0.32 -0.40 31 32 33 A A A Frequencies -- 1087.9521 1114.3334 1143.7879 Red. masses -- 2.3284 1.6166 2.2515 Frc consts -- 1.6238 1.1828 1.7355 IR Inten -- 29.5954 1.7292 5.4072 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.04 0.01 0.02 -0.01 -0.06 0.04 -0.01 2 6 -0.04 -0.04 -0.06 -0.02 -0.03 0.02 0.06 0.00 0.05 3 6 0.02 -0.00 0.01 -0.02 0.06 -0.02 0.17 -0.09 0.03 4 6 0.09 0.02 -0.01 0.05 -0.08 0.03 -0.01 -0.04 0.02 5 6 -0.13 -0.13 0.04 -0.07 -0.04 0.01 -0.08 -0.02 0.01 6 6 -0.15 0.03 -0.02 0.04 0.08 -0.03 0.05 0.01 -0.00 7 6 0.05 0.13 -0.05 0.03 -0.08 0.03 -0.03 0.04 -0.02 8 6 0.04 -0.07 0.02 -0.11 0.02 -0.02 -0.00 0.03 -0.01 9 1 0.22 -0.32 0.16 -0.30 0.30 -0.14 -0.17 0.27 -0.13 10 1 0.45 0.16 -0.04 0.26 -0.07 0.05 -0.22 0.03 -0.03 11 1 -0.24 -0.11 0.02 0.30 0.55 -0.20 0.16 0.19 -0.06 12 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.56 0.04 0.02 0.42 -0.07 0.05 -0.33 -0.07 -0.02 14 6 -0.06 -0.04 -0.07 0.03 -0.02 -0.01 -0.15 0.01 -0.10 15 6 0.05 0.01 0.05 -0.01 0.02 0.01 0.11 -0.04 0.05 16 1 -0.01 0.05 -0.00 0.04 0.00 0.05 -0.13 0.06 -0.16 17 1 -0.04 0.02 0.01 0.05 0.00 0.02 -0.20 0.03 -0.03 18 1 0.07 0.15 0.16 -0.01 -0.04 -0.05 0.15 0.34 0.39 19 1 -0.05 0.02 -0.04 0.02 -0.09 -0.06 -0.15 0.08 -0.02 20 1 0.01 0.01 -0.02 -0.04 -0.05 0.03 -0.14 -0.19 -0.21 21 1 0.07 0.02 0.03 0.05 0.05 0.11 0.11 0.00 0.02 22 1 0.09 0.05 0.09 -0.03 -0.08 -0.02 0.07 -0.06 0.07 34 35 36 A A A Frequencies -- 1192.3136 1244.9704 1288.4814 Red. masses -- 1.1408 2.3765 3.6563 Frc consts -- 0.9556 2.1702 3.5765 IR Inten -- 0.3244 13.4069 1.1847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.02 -0.05 0.00 0.01 -0.00 2 6 0.00 0.00 0.00 0.16 0.07 0.15 -0.04 -0.02 -0.00 3 6 0.01 -0.01 0.00 -0.15 0.11 -0.07 0.13 0.25 -0.08 4 6 -0.03 -0.00 -0.00 -0.05 -0.00 0.00 -0.16 -0.01 -0.00 5 6 -0.01 0.01 -0.00 0.06 0.03 -0.01 0.11 -0.21 0.09 6 6 -0.01 -0.04 0.02 -0.01 0.01 -0.00 0.04 0.12 -0.05 7 6 0.07 -0.00 0.00 0.01 -0.06 0.02 -0.15 -0.00 -0.01 8 6 -0.03 0.04 -0.02 -0.02 -0.00 0.01 0.05 -0.12 0.05 9 1 -0.27 0.40 -0.18 0.14 -0.26 0.08 0.08 -0.17 0.07 10 1 0.67 0.03 0.03 0.17 -0.06 0.03 0.49 0.03 0.02 11 1 -0.21 -0.40 0.14 -0.08 -0.13 0.05 0.04 0.13 -0.05 12 35 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 -0.21 -0.01 -0.01 0.26 0.01 -0.01 -0.66 -0.03 -0.01 14 6 -0.00 0.00 -0.00 -0.06 -0.01 -0.04 0.02 -0.02 -0.01 15 6 0.00 -0.00 -0.00 0.08 -0.04 0.03 -0.01 0.01 0.00 16 1 0.00 0.00 0.00 -0.08 0.02 -0.12 0.02 -0.00 0.03 17 1 -0.00 -0.00 -0.00 -0.13 0.01 -0.01 0.04 -0.01 0.00 18 1 0.00 0.00 0.00 0.10 0.19 0.24 -0.00 -0.02 -0.04 19 1 -0.01 -0.01 0.00 -0.08 -0.49 -0.46 0.05 0.03 -0.02 20 1 -0.01 -0.01 -0.00 -0.10 -0.12 -0.15 -0.02 -0.01 0.02 21 1 -0.00 -0.00 -0.01 -0.01 -0.03 -0.05 0.01 0.02 0.04 22 1 -0.00 -0.01 -0.00 -0.04 -0.05 -0.04 0.03 -0.01 0.02 37 38 39 A A A Frequencies -- 1333.9285 1384.4433 1410.6719 Red. masses -- 1.5468 1.4822 1.2565 Frc consts -- 1.6216 1.6738 1.4732 IR Inten -- 2.6085 22.2414 2.1557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.05 0.02 -0.02 -0.04 -0.06 -0.07 2 6 0.01 -0.01 -0.01 0.13 -0.08 0.03 -0.03 0.03 -0.00 3 6 0.03 -0.00 0.00 -0.03 0.05 -0.02 0.02 -0.01 0.00 4 6 -0.12 -0.01 -0.00 -0.02 -0.02 0.01 0.01 -0.00 0.00 5 6 0.00 0.01 -0.00 0.00 0.03 -0.01 -0.01 -0.00 0.00 6 6 0.08 0.09 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.00 7 6 -0.06 -0.01 -0.00 0.01 -0.03 0.01 0.00 0.01 -0.00 8 6 0.07 -0.08 0.04 -0.03 0.03 -0.01 0.01 -0.01 0.00 9 1 -0.22 0.34 -0.15 0.11 -0.18 0.07 -0.04 0.05 -0.03 10 1 -0.25 -0.02 -0.01 0.10 -0.03 0.02 -0.04 0.00 -0.00 11 1 -0.21 -0.42 0.15 0.00 -0.03 0.01 -0.02 -0.02 0.01 12 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.67 0.02 0.03 0.06 -0.02 0.01 -0.02 -0.00 -0.01 14 6 -0.01 0.00 -0.00 -0.04 -0.03 -0.05 0.02 0.01 0.02 15 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.03 -0.03 -0.07 -0.07 16 1 -0.00 -0.00 0.00 0.17 0.10 0.14 0.25 0.28 0.11 17 1 0.01 0.00 0.01 0.14 0.04 0.20 0.06 0.10 0.39 18 1 -0.00 -0.00 -0.02 -0.01 0.12 0.05 0.05 0.30 0.20 19 1 0.00 0.10 0.07 0.03 0.65 0.50 0.00 -0.18 -0.14 20 1 -0.01 -0.03 -0.01 -0.03 0.04 0.00 0.08 0.26 0.25 21 1 0.00 -0.00 -0.02 0.19 -0.03 0.02 0.10 0.07 0.39 22 1 0.00 -0.02 0.01 0.12 -0.10 0.09 0.28 0.28 0.11 40 41 42 A A A Frequencies -- 1411.9522 1438.8223 1471.6327 Red. masses -- 1.2551 2.8139 1.0485 Frc consts -- 1.4743 3.4322 1.3379 IR Inten -- 0.9023 18.4411 12.5455 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.07 -0.03 -0.01 -0.01 0.02 0.03 -0.04 2 6 -0.02 0.00 -0.01 0.08 -0.00 0.01 0.01 0.01 -0.01 3 6 -0.01 -0.01 0.01 -0.16 -0.14 0.04 -0.01 -0.00 0.00 4 6 -0.00 0.01 -0.00 -0.06 0.13 -0.05 0.00 0.00 -0.00 5 6 0.01 -0.01 0.01 0.19 -0.13 0.06 0.00 -0.00 0.00 6 6 -0.01 -0.00 0.00 -0.09 -0.04 0.01 -0.01 -0.00 0.00 7 6 -0.00 0.01 -0.00 -0.04 0.07 -0.03 0.01 0.00 -0.00 8 6 0.01 -0.00 0.00 0.11 -0.01 0.01 0.00 -0.01 0.00 9 1 -0.01 0.03 -0.01 -0.19 0.45 -0.19 -0.01 0.02 0.00 10 1 0.00 0.01 -0.00 0.17 0.10 -0.03 -0.02 0.00 -0.00 11 1 0.02 0.05 -0.02 0.24 0.55 -0.20 0.00 0.02 -0.01 12 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.01 0.01 -0.00 0.15 0.16 -0.05 -0.01 0.00 -0.00 14 6 0.02 0.01 0.02 -0.02 0.01 -0.00 -0.00 0.00 -0.00 15 6 -0.04 -0.06 -0.07 0.01 -0.00 0.00 0.00 0.00 -0.00 16 1 0.25 0.28 0.12 -0.05 0.03 -0.05 0.02 0.01 0.02 17 1 0.09 0.10 0.40 -0.02 0.02 0.02 -0.04 0.01 -0.01 18 1 0.05 0.29 0.17 0.02 -0.02 -0.05 -0.03 -0.03 0.02 19 1 0.01 -0.06 -0.04 -0.03 0.10 0.11 -0.00 0.01 0.01 20 1 -0.07 -0.28 -0.25 0.04 0.11 0.02 -0.32 -0.38 0.51 21 1 -0.20 -0.05 -0.38 0.13 -0.03 0.04 -0.46 0.09 -0.15 22 1 -0.34 -0.22 -0.15 0.06 -0.01 0.03 0.42 -0.14 0.23 43 44 45 A A A Frequencies -- 1476.9489 1478.7561 1488.2399 Red. masses -- 1.0507 1.0660 1.0743 Frc consts -- 1.3504 1.3734 1.4019 IR Inten -- 6.3164 2.2521 9.1182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 0.02 -0.02 0.00 0.03 -0.02 0.01 2 6 0.00 0.02 0.01 0.00 0.02 0.02 0.02 -0.02 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.01 4 6 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 5 6 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 0.02 -0.01 6 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.01 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.00 8 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.02 -0.01 9 1 -0.00 0.01 -0.00 -0.01 0.02 -0.01 0.05 -0.06 0.03 10 1 -0.01 0.00 -0.00 0.01 0.01 -0.00 0.11 0.00 0.01 11 1 0.00 0.00 -0.00 0.01 0.03 -0.01 0.04 0.03 -0.01 12 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 0.02 0.00 -0.01 0.08 0.00 0.01 14 6 -0.01 -0.02 -0.00 0.00 -0.01 -0.02 -0.00 -0.02 -0.01 15 6 -0.04 -0.00 0.03 -0.02 0.03 -0.03 0.02 -0.01 0.01 16 1 -0.28 -0.19 -0.16 0.29 -0.45 0.34 -0.05 0.30 -0.11 17 1 0.59 -0.17 0.05 0.14 -0.14 -0.30 -0.25 0.13 0.14 18 1 0.35 0.42 -0.31 -0.19 0.09 0.46 -0.02 -0.21 -0.16 19 1 0.01 0.03 -0.01 -0.00 0.03 0.05 0.01 0.10 0.08 20 1 -0.04 -0.11 -0.04 -0.03 -0.13 -0.14 -0.07 -0.27 -0.25 21 1 -0.16 0.07 0.10 -0.20 0.09 0.17 -0.35 0.18 0.33 22 1 -0.01 0.16 -0.03 -0.07 0.27 -0.07 -0.09 0.50 -0.10 46 47 48 A A A Frequencies -- 1506.9659 1587.7783 1624.9165 Red. masses -- 2.1422 5.3643 5.7350 Frc consts -- 2.8663 7.9678 8.9216 IR Inten -- 36.1450 74.0727 34.3440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.01 0.02 0.03 -0.01 -0.01 0.03 -0.00 0.02 3 6 -0.11 0.07 -0.04 -0.16 -0.21 0.07 -0.18 0.13 -0.06 4 6 0.10 0.02 -0.00 0.20 0.09 -0.02 0.26 -0.06 0.04 5 6 -0.01 -0.11 0.04 -0.07 -0.15 0.05 -0.17 0.19 -0.08 6 6 -0.05 0.10 -0.04 0.20 0.28 -0.10 0.08 -0.13 0.05 7 6 0.18 0.01 0.01 -0.22 -0.14 0.04 -0.26 0.09 -0.05 8 6 -0.02 -0.09 0.03 0.03 0.18 -0.07 0.24 -0.24 0.11 9 1 -0.28 0.25 -0.12 0.27 -0.16 0.08 -0.21 0.43 -0.19 10 1 -0.60 -0.03 -0.02 0.31 -0.13 0.07 0.32 0.13 -0.03 11 1 -0.22 -0.17 0.05 -0.21 -0.44 0.16 0.20 0.06 -0.01 12 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.43 0.01 -0.02 -0.31 0.07 -0.04 -0.35 -0.09 0.02 14 6 -0.00 -0.03 -0.02 -0.02 0.03 0.01 0.00 -0.03 -0.02 15 6 0.01 0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 16 1 -0.01 0.09 -0.02 -0.00 -0.04 0.00 0.01 0.01 0.01 17 1 -0.07 0.04 0.04 0.02 -0.01 -0.02 0.01 0.01 0.02 18 1 -0.02 -0.08 -0.06 0.00 0.03 0.03 -0.00 -0.01 -0.01 19 1 0.02 0.12 0.09 -0.03 -0.01 0.01 0.02 0.05 0.04 20 1 -0.01 -0.07 -0.13 -0.01 -0.03 0.02 -0.00 -0.02 -0.03 21 1 -0.06 0.05 0.10 -0.03 0.00 -0.01 -0.00 0.00 0.00 22 1 -0.06 0.14 -0.05 0.02 0.00 0.01 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1705.1145 3012.3351 3014.4264 Red. masses -- 6.5712 1.0406 1.0371 Frc consts -- 11.2564 5.5633 5.5522 IR Inten -- 0.8459 49.1269 37.0079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 -0.01 -0.03 -0.04 2 6 -0.15 0.43 0.20 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 6 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.03 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 10 1 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 35 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.02 0.01 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.10 -0.42 -0.25 -0.00 0.00 -0.00 0.00 0.00 0.00 15 6 0.00 0.05 0.04 -0.01 -0.05 -0.02 0.00 0.00 0.00 16 1 0.08 0.22 0.07 -0.38 0.08 0.44 0.03 -0.01 -0.03 17 1 -0.04 0.11 0.17 0.19 0.65 -0.27 -0.02 -0.05 0.02 18 1 -0.03 -0.17 -0.14 0.27 -0.16 0.12 -0.02 0.01 -0.01 19 1 0.21 0.24 0.34 0.02 -0.01 0.01 -0.02 0.01 -0.01 20 1 0.05 0.12 0.13 0.03 -0.01 0.00 0.35 -0.21 0.06 21 1 -0.01 -0.08 -0.20 0.01 0.04 -0.01 0.13 0.54 -0.19 22 1 -0.08 -0.18 -0.05 -0.03 0.00 0.04 -0.35 0.04 0.59 52 53 54 A A A Frequencies -- 3048.6540 3057.2091 3097.5644 Red. masses -- 1.0985 1.0994 1.1003 Frc consts -- 6.0153 6.0540 6.2202 IR Inten -- 28.2931 21.8566 33.3603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.04 -0.05 0.06 -0.07 0.06 -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 6 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 -0.02 -0.01 0.00 0.01 0.00 -0.00 10 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 35 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 15 6 -0.05 -0.04 0.07 0.00 0.00 -0.00 -0.01 0.00 -0.00 16 1 0.49 -0.13 -0.57 -0.02 0.01 0.03 0.01 -0.00 -0.01 17 1 0.15 0.58 -0.22 -0.01 -0.03 0.01 -0.01 -0.01 0.01 18 1 -0.06 0.02 -0.01 0.00 -0.00 -0.00 0.07 -0.04 0.03 19 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.15 0.06 -0.05 20 1 0.00 -0.00 0.00 0.03 -0.03 0.02 0.76 -0.43 0.15 21 1 0.01 0.03 -0.01 0.15 0.70 -0.22 -0.08 -0.27 0.09 22 1 0.01 -0.00 -0.02 0.33 -0.07 -0.56 0.13 -0.01 -0.24 55 56 57 A A A Frequencies -- 3104.7190 3122.3262 3170.3023 Red. masses -- 1.0936 1.0909 1.0872 Frc consts -- 6.2109 6.2662 6.4379 IR Inten -- 0.5649 68.6544 5.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 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 -0.01 0.01 -0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.02 8 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.01 9 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.57 -0.35 0.10 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.67 -0.26 11 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.14 -0.07 0.03 12 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 14 6 0.04 -0.02 0.01 -0.06 0.03 -0.02 0.00 -0.00 0.00 15 6 -0.06 0.04 -0.02 -0.04 0.03 -0.01 0.00 -0.00 0.00 16 1 0.12 -0.02 -0.15 0.09 -0.02 -0.12 -0.00 0.00 0.00 17 1 -0.06 -0.15 0.06 -0.04 -0.10 0.04 0.00 -0.00 -0.00 18 1 0.66 -0.35 0.29 0.40 -0.21 0.18 -0.00 0.00 -0.00 19 1 -0.45 0.18 -0.16 0.75 -0.29 0.26 -0.00 0.00 -0.00 20 1 -0.13 0.07 -0.03 0.08 -0.04 0.02 0.00 -0.00 0.00 21 1 0.01 0.03 -0.01 -0.00 -0.02 0.01 -0.00 -0.02 0.01 22 1 -0.02 0.00 0.03 0.01 -0.00 -0.02 -0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3184.3502 3198.2446 3202.9857 Red. masses -- 1.0930 1.0913 1.0943 Frc consts -- 6.5302 6.5767 6.6143 IR Inten -- 16.5217 0.7197 3.4960 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 -0.08 0.03 0.00 -0.01 0.00 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.02 0.01 -0.01 0.01 -0.00 0.00 -0.07 0.04 -0.02 7 6 0.00 -0.05 0.02 -0.00 -0.00 0.00 0.00 0.03 -0.01 8 6 -0.06 -0.03 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 9 1 0.62 0.37 -0.11 -0.01 -0.01 0.00 -0.08 -0.05 0.01 10 1 -0.02 0.58 -0.23 0.00 -0.00 0.00 0.01 -0.27 0.11 11 1 0.23 -0.12 0.06 -0.10 0.05 -0.02 0.83 -0.40 0.20 12 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 -0.00 0.04 -0.02 -0.02 0.92 -0.37 -0.00 0.10 -0.04 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 35 and mass 78.91834 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 210.00441 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1350.562110 4355.603364 5111.382406 X 0.999380 -0.033139 0.011893 Y 0.032784 0.999043 0.028966 Z -0.012842 -0.028558 0.999510 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06413 0.01989 0.01695 Rotational constants (GHZ): 1.33629 0.41435 0.35308 Zero-point vibrational energy 467987.4 (Joules/Mol) 111.85166 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 42.93 132.99 171.67 233.85 252.29 (Kelvin) 262.51 353.53 368.03 394.43 428.85 493.44 630.78 671.79 753.78 837.67 889.94 965.46 1028.41 1103.56 1151.46 1217.44 1319.46 1323.67 1331.16 1433.03 1458.90 1511.88 1531.33 1537.98 1542.41 1565.32 1603.28 1645.66 1715.47 1791.23 1853.84 1919.23 1991.91 2029.64 2031.48 2070.14 2117.35 2125.00 2127.60 2141.25 2168.19 2284.46 2337.89 2453.28 4334.08 4337.09 4386.33 4398.64 4456.70 4467.00 4492.33 4561.36 4581.57 4601.56 4608.38 Zero-point correction= 0.178247 (Hartree/Particle) Thermal correction to Energy= 0.189471 Thermal correction to Enthalpy= 0.190415 Thermal correction to Gibbs Free Energy= 0.139693 Sum of electronic and zero-point Energies= -2961.756324 Sum of electronic and thermal Energies= -2961.745101 Sum of electronic and thermal Enthalpies= -2961.744156 Sum of electronic and thermal Free Energies= -2961.794879 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.895 41.390 106.754 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.930 Rotational 0.889 2.981 31.775 Vibrational 117.117 35.428 33.049 Vibration 1 0.594 1.984 5.840 Vibration 2 0.602 1.955 3.608 Vibration 3 0.609 1.933 3.111 Vibration 4 0.623 1.888 2.520 Vibration 5 0.627 1.873 2.377 Vibration 6 0.630 1.864 2.303 Vibration 7 0.660 1.770 1.761 Vibration 8 0.666 1.753 1.690 Vibration 9 0.676 1.721 1.570 Vibration 10 0.691 1.677 1.428 Vibration 11 0.722 1.590 1.198 Vibration 12 0.799 1.386 0.832 Vibration 13 0.824 1.323 0.746 Vibration 14 0.879 1.197 0.601 Vibration 15 0.939 1.070 0.481 Vibration 16 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.557076D-64 -64.254085 -147.950499 Total V=0 0.541698D+18 17.733757 40.833486 Vib (Bot) 0.237259D-78 -78.624778 -181.040242 Vib (Bot) 1 0.693959D+01 0.841334 1.937243 Vib (Bot) 2 0.222335D+01 0.347007 0.799014 Vib (Bot) 3 0.171299D+01 0.233755 0.538241 Vib (Bot) 4 0.124287D+01 0.094427 0.217427 Vib (Bot) 5 0.114723D+01 0.059650 0.137349 Vib (Bot) 6 0.109990D+01 0.041352 0.095218 Vib (Bot) 7 0.795910D+00 -0.099136 -0.228269 Vib (Bot) 8 0.760885D+00 -0.118681 -0.273273 Vib (Bot) 9 0.703465D+00 -0.152758 -0.351737 Vib (Bot) 10 0.638727D+00 -0.194685 -0.448278 Vib (Bot) 11 0.540405D+00 -0.267280 -0.615436 Vib (Bot) 12 0.394807D+00 -0.403615 -0.929359 Vib (Bot) 13 0.362188D+00 -0.441066 -1.015593 Vib (Bot) 14 0.306993D+00 -0.512871 -1.180930 Vib (Bot) 15 0.261151D+00 -0.583109 -1.342658 Vib (Bot) 16 0.236791D+00 -0.625635 -1.440578 Vib (V=0) 0.230709D+04 3.363065 7.743743 Vib (V=0) 1 0.745758D+01 0.872598 2.009231 Vib (V=0) 2 0.277888D+01 0.443869 1.022046 Vib (V=0) 3 0.228447D+01 0.358786 0.826135 Vib (V=0) 4 0.183968D+01 0.264742 0.609590 Vib (V=0) 5 0.175145D+01 0.243398 0.560446 Vib (V=0) 6 0.170821D+01 0.232542 0.535447 Vib (V=0) 7 0.143993D+01 0.158342 0.364596 Vib (V=0) 8 0.141047D+01 0.149362 0.343919 Vib (V=0) 9 0.136305D+01 0.134513 0.309728 Vib (V=0) 10 0.131115D+01 0.117654 0.270908 Vib (V=0) 11 0.123623D+01 0.092100 0.212068 Vib (V=0) 12 0.113708D+01 0.055791 0.128465 Vib (V=0) 13 0.111740D+01 0.048208 0.111002 Vib (V=0) 14 0.108672D+01 0.036119 0.083167 Vib (V=0) 15 0.106409D+01 0.026979 0.062122 Vib (V=0) 16 0.105324D+01 0.022526 0.051867 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119618D+09 8.077797 18.599814 Rotational 0.196289D+07 6.292896 14.489929 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005461 0.000001650 -0.000002602 2 6 -0.000014086 -0.000008774 -0.000005449 3 6 0.000013956 0.000009220 0.000005966 4 6 0.000003397 -0.000015819 0.000006613 5 6 -0.000008223 0.000026813 -0.000019591 6 6 0.000003510 -0.000016729 0.000016182 7 6 -0.000002142 0.000003790 -0.000003376 8 6 -0.000007057 -0.000002220 -0.000000076 9 1 0.000000926 -0.000000106 -0.000000308 10 1 -0.000000239 0.000000799 0.000001891 11 1 -0.000002078 0.000003287 -0.000000167 12 35 0.000001626 -0.000005784 0.000006847 13 1 0.000000367 0.000002847 0.000000355 14 6 0.000004326 0.000000431 -0.000002142 15 6 -0.000001487 0.000005548 0.000001828 16 1 -0.000001633 -0.000002769 -0.000001221 17 1 0.000000547 -0.000002055 -0.000002162 18 1 -0.000001603 0.000000751 -0.000001904 19 1 0.000000564 0.000002717 -0.000002384 20 1 0.000000972 -0.000001654 -0.000000832 21 1 0.000002092 -0.000000858 0.000000374 22 1 0.000000807 -0.000001086 0.000002160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026813 RMS 0.000006746 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010280 RMS 0.000002887 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 --- 0.00141 0.00246 0.00364 0.01578 0.01646 Eigenvalues --- 0.01705 0.01777 0.02040 0.02254 0.02370 Eigenvalues --- 0.02515 0.02614 0.02861 0.02920 0.03048 Eigenvalues --- 0.05538 0.05677 0.05763 0.05816 0.10955 Eigenvalues --- 0.11575 0.11642 0.11871 0.12027 0.12113 Eigenvalues --- 0.12491 0.13752 0.13952 0.14401 0.14811 Eigenvalues --- 0.14878 0.17115 0.17312 0.17951 0.19110 Eigenvalues --- 0.19390 0.20135 0.22880 0.23744 0.28036 Eigenvalues --- 0.30772 0.31435 0.31790 0.32394 0.32571 Eigenvalues --- 0.33518 0.33599 0.34190 0.34646 0.34693 Eigenvalues --- 0.35528 0.35799 0.36131 0.36237 0.40796 Eigenvalues --- 0.40917 0.45119 0.45813 0.49989 0.60287 Angle between quadratic step and forces= 73.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046689 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85482 -0.00000 0.00000 -0.00001 -0.00001 2.85481 R2 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 R3 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R4 2.06842 -0.00000 0.00000 -0.00000 -0.00000 2.06842 R5 2.81967 0.00001 0.00000 0.00005 0.00005 2.81972 R6 2.52850 -0.00000 0.00000 -0.00002 -0.00002 2.52848 R7 2.64500 0.00000 0.00000 -0.00000 -0.00000 2.64500 R8 2.64520 -0.00001 0.00000 -0.00002 -0.00002 2.64518 R9 2.62110 -0.00001 0.00000 -0.00002 -0.00002 2.62108 R10 2.04368 -0.00000 0.00000 -0.00001 -0.00001 2.04368 R11 2.61951 -0.00001 0.00000 -0.00003 -0.00003 2.61947 R12 3.64054 0.00001 0.00000 0.00008 0.00008 3.64062 R13 2.63139 0.00001 0.00000 0.00002 0.00002 2.63141 R14 2.04351 -0.00000 0.00000 -0.00001 -0.00001 2.04350 R15 2.62567 0.00000 0.00000 0.00000 0.00000 2.62567 R16 2.04727 0.00000 0.00000 0.00000 0.00000 2.04727 R17 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 R18 2.83379 0.00000 0.00000 0.00001 0.00001 2.83381 R19 2.05592 0.00000 0.00000 0.00000 0.00000 2.05592 R20 2.06844 -0.00000 0.00000 -0.00001 -0.00001 2.06842 R21 2.06981 0.00000 0.00000 0.00001 0.00001 2.06982 R22 2.05889 -0.00000 0.00000 0.00000 0.00000 2.05890 A1 1.93925 0.00000 0.00000 0.00001 0.00001 1.93926 A2 1.94526 -0.00000 0.00000 -0.00001 -0.00001 1.94525 A3 1.93645 -0.00000 0.00000 -0.00004 -0.00004 1.93642 A4 1.88624 0.00000 0.00000 0.00003 0.00003 1.88627 A5 1.89308 0.00000 0.00000 -0.00001 -0.00001 1.89308 A6 1.86069 0.00000 0.00000 0.00001 0.00001 1.86070 A7 2.01772 -0.00001 0.00000 -0.00004 -0.00004 2.01768 A8 2.11628 0.00001 0.00000 0.00008 0.00008 2.11636 A9 2.14917 0.00000 0.00000 -0.00003 -0.00003 2.14914 A10 2.10486 0.00000 0.00000 -0.00000 -0.00000 2.10486 A11 2.11079 -0.00000 0.00000 -0.00003 -0.00003 2.11077 A12 2.06714 0.00000 0.00000 0.00003 0.00003 2.06717 A13 2.09179 -0.00001 0.00000 -0.00005 -0.00005 2.09174 A14 2.09153 0.00000 0.00000 0.00001 0.00001 2.09154 A15 2.09982 0.00000 0.00000 0.00004 0.00004 2.09986 A16 2.12884 0.00001 0.00000 0.00006 0.00006 2.12890 A17 2.07508 -0.00000 0.00000 -0.00003 -0.00003 2.07505 A18 2.07926 -0.00001 0.00000 -0.00003 -0.00003 2.07923 A19 2.06283 -0.00001 0.00000 -0.00003 -0.00003 2.06280 A20 2.11126 0.00001 0.00000 0.00004 0.00004 2.11130 A21 2.10909 -0.00000 0.00000 -0.00001 -0.00001 2.10908 A22 2.10661 -0.00000 0.00000 -0.00000 -0.00000 2.10660 A23 2.08265 0.00000 0.00000 -0.00000 -0.00000 2.08265 A24 2.09393 0.00000 0.00000 0.00001 0.00001 2.09393 A25 2.10906 -0.00000 0.00000 -0.00001 -0.00001 2.10905 A26 2.08928 0.00000 0.00000 -0.00000 -0.00000 2.08928 A27 2.08474 -0.00000 0.00000 0.00001 0.00001 2.08475 A28 2.23793 -0.00000 0.00000 -0.00005 -0.00005 2.23788 A29 2.03882 -0.00000 0.00000 0.00002 0.00002 2.03883 A30 2.00613 0.00000 0.00000 0.00004 0.00004 2.00617 A31 1.92259 0.00000 0.00000 0.00004 0.00004 1.92264 A32 1.93823 -0.00000 0.00000 -0.00002 -0.00002 1.93821 A33 1.96902 -0.00000 0.00000 -0.00004 -0.00004 1.96898 A34 1.85688 0.00000 0.00000 0.00001 0.00001 1.85689 A35 1.88792 0.00000 0.00000 0.00003 0.00003 1.88795 A36 1.88494 0.00000 0.00000 -0.00002 -0.00002 1.88492 D1 3.14117 0.00000 0.00000 0.00020 0.00020 3.14137 D2 0.00366 -0.00000 0.00000 0.00014 0.00014 0.00380 D3 -1.03713 0.00000 0.00000 0.00024 0.00024 -1.03689 D4 2.10855 0.00000 0.00000 0.00018 0.00018 2.10873 D5 1.03358 0.00000 0.00000 0.00022 0.00022 1.03380 D6 -2.10393 -0.00000 0.00000 0.00016 0.00016 -2.10376 D7 -2.08878 0.00000 0.00000 0.00059 0.00059 -2.08819 D8 1.02208 0.00000 0.00000 0.00057 0.00057 1.02265 D9 1.04865 0.00000 0.00000 0.00065 0.00065 1.04929 D10 -2.12368 0.00000 0.00000 0.00062 0.00062 -2.12305 D11 -3.09986 0.00000 0.00000 -0.00014 -0.00014 -3.10000 D12 0.01328 0.00000 0.00000 -0.00005 -0.00005 0.01323 D13 0.04613 -0.00000 0.00000 -0.00020 -0.00020 0.04593 D14 -3.12392 -0.00000 0.00000 -0.00011 -0.00011 -3.12403 D15 3.12362 -0.00000 0.00000 -0.00003 -0.00003 3.12360 D16 -0.00768 -0.00000 0.00000 -0.00009 -0.00009 -0.00777 D17 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D18 -3.11930 0.00000 0.00000 -0.00007 -0.00007 -3.11937 D19 -3.12883 0.00000 0.00000 0.00002 0.00002 -3.12881 D20 0.02807 0.00000 0.00000 0.00000 0.00000 0.02807 D21 -0.01731 -0.00000 0.00000 -0.00001 -0.00001 -0.01732 D22 3.13958 -0.00000 0.00000 -0.00002 -0.00002 3.13956 D23 -0.00142 0.00000 0.00000 0.00001 0.00001 -0.00141 D24 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D25 3.12984 0.00000 0.00000 0.00008 0.00008 3.12992 D26 -0.00876 0.00000 0.00000 0.00006 0.00006 -0.00869 D27 -0.00414 -0.00000 0.00000 -0.00001 -0.00001 -0.00415 D28 3.14051 -0.00000 0.00000 -0.00001 -0.00001 3.14049 D29 3.13445 -0.00000 0.00000 0.00000 0.00000 3.13445 D30 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D31 -0.00114 0.00000 0.00000 0.00000 0.00000 -0.00114 D32 3.13968 0.00000 0.00000 -0.00001 -0.00001 3.13967 D33 3.13740 -0.00000 0.00000 0.00000 0.00000 3.13741 D34 -0.00496 -0.00000 0.00000 -0.00001 -0.00001 -0.00497 D35 0.01204 0.00000 0.00000 0.00001 0.00001 0.01204 D36 3.13837 0.00000 0.00000 0.00002 0.00002 3.13839 D37 -3.12878 0.00000 0.00000 0.00002 0.00002 -3.12876 D38 -0.00245 0.00000 0.00000 0.00003 0.00003 -0.00242 D39 2.21467 0.00000 0.00000 0.00065 0.00065 2.21532 D40 -2.01589 0.00000 0.00000 0.00068 0.00068 -2.01521 D41 0.10310 0.00000 0.00000 0.00061 0.00061 0.10371 D42 -0.89892 0.00000 0.00000 0.00056 0.00056 -0.89835 D43 1.15371 0.00000 0.00000 0.00059 0.00059 1.15430 D44 -3.01049 0.00000 0.00000 0.00052 0.00052 -3.00997 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001692 0.001800 YES RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-8.416798D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5107 -DE/DX = 0.0 ! ! R2 R(1,20) 1.0908 -DE/DX = 0.0 ! ! R3 R(1,21) 1.094 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4921 -DE/DX = 0.0 ! ! R6 R(2,14) 1.338 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3997 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3998 -DE/DX = 0.0 ! ! R9 R(4,5) 1.387 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0815 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3862 -DE/DX = 0.0 ! ! R12 R(5,12) 1.9265 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3925 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3894 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0834 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0832 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4996 -DE/DX = 0.0 ! ! R19 R(14,19) 1.0879 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0946 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0953 -DE/DX = 0.0 ! ! R22 R(15,18) 1.0895 -DE/DX = 0.0 ! ! A1 A(2,1,20) 111.111 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.4553 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.9505 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.0736 -DE/DX = 0.0 ! ! A5 A(20,1,22) 108.4657 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.6098 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.607 -DE/DX = 0.0 ! ! A8 A(1,2,14) 121.2541 -DE/DX = 0.0 ! ! A9 A(3,2,14) 123.1385 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5995 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.9396 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.4382 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.8507 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.8358 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.3108 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.9735 -DE/DX = 0.0 ! ! A17 A(4,5,12) 118.8933 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.1331 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.1913 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.9663 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.8422 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.6997 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.3272 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9731 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.8402 -DE/DX = 0.0 ! ! A26 A(3,8,9) 119.7072 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.4469 -DE/DX = 0.0 ! ! A28 A(2,14,15) 128.2239 -DE/DX = 0.0 ! ! A29 A(2,14,19) 116.8155 -DE/DX = 0.0 ! ! A30 A(15,14,19) 114.9426 -DE/DX = 0.0 ! ! A31 A(14,15,16) 110.1564 -DE/DX = 0.0 ! ! A32 A(14,15,17) 111.0524 -DE/DX = 0.0 ! ! A33 A(14,15,18) 112.8163 -DE/DX = 0.0 ! ! A34 A(16,15,17) 106.3914 -DE/DX = 0.0 ! ! A35 A(16,15,18) 108.17 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.9993 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 179.976 -DE/DX = 0.0 ! ! D2 D(20,1,2,14) 0.2099 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -59.423 -DE/DX = 0.0 ! ! D4 D(21,1,2,14) 120.8108 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 59.22 -DE/DX = 0.0 ! ! D6 D(22,1,2,14) -120.5461 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -119.6782 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 58.5611 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 60.0831 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) -121.6776 -DE/DX = 0.0 ! ! D11 D(1,2,14,15) -177.6089 -DE/DX = 0.0 ! ! D12 D(1,2,14,19) 0.7609 -DE/DX = 0.0 ! ! D13 D(3,2,14,15) 2.643 -DE/DX = 0.0 ! ! D14 D(3,2,14,19) -178.9873 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 178.9704 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -0.4403 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.6878 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) -178.7228 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) -179.2685 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) 1.6082 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) -0.992 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 179.8847 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0814 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9094 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 179.3265 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) -0.5016 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -0.2369 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) 179.9377 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) 179.5907 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) -0.2346 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -0.0655 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 179.8903 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) 179.7601 -DE/DX = 0.0 ! ! D34 D(11,6,7,10) -0.2842 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) 0.6896 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) 179.8152 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) -179.2659 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) -0.1403 -DE/DX = 0.0 ! ! D39 D(2,14,15,16) 126.8913 -DE/DX = 0.0 ! ! D40 D(2,14,15,17) -115.5021 -DE/DX = 0.0 ! ! D41 D(2,14,15,18) 5.907 -DE/DX = 0.0 ! ! D42 D(19,14,15,16) -51.5041 -DE/DX = 0.0 ! ! D43 D(19,14,15,17) 66.1025 -DE/DX = 0.0 ! ! D44 D(19,14,15,18) -172.4884 -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 0.993624D+00 0.252554D+01 0.842430D+01 x -0.394152D+00 -0.100183D+01 -0.334176D+01 y 0.713679D+00 0.181399D+01 0.605082D+01 z -0.567975D+00 -0.144365D+01 -0.481549D+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 0.183956D+03 0.272595D+02 0.303303D+02 aniso 0.815405D+02 0.120831D+02 0.134442D+02 xx 0.209863D+03 0.310984D+02 0.346017D+02 yx -0.260372D+01 -0.385832D+00 -0.429296D+00 yy 0.170814D+03 0.253120D+02 0.281634D+02 zx 0.174675D+02 0.258841D+01 0.288000D+01 zy -0.374299D+02 -0.554654D+01 -0.617136D+01 zz 0.171192D+03 0.253681D+02 0.282258D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00592089 -0.02897047 0.03060573 6 -1.13013454 -2.05772594 -1.62575266 6 0.67557764 -3.38945631 -3.33351422 6 0.35137662 -3.31485364 -5.95750926 6 2.07038107 -4.52950302 -7.51950720 6 4.13218358 -5.83288425 -6.56453026 6 4.46235056 -5.89678640 -3.95471748 6 2.76761431 -4.68202849 -2.35898571 1 3.05814628 -4.76123974 -0.33429616 1 6.06020445 -6.90838410 -3.17059455 1 5.45250699 -6.77063552 -7.81084300 35 1.57670908 -4.38914529 -11.12368423 1 -1.22836814 -2.29510981 -6.75823979 6 -3.60098149 -2.58811606 -1.54250506 6 -5.01484306 -4.58477263 -2.97245034 1 -6.10723529 -5.75858584 -1.66582419 1 -6.37988275 -3.73842544 -4.27800429 1 -3.77478557 -5.81749531 -4.05950586 1 -4.74549236 -1.47457193 -0.24754492 1 -1.43116922 0.85141085 1.21762853 1 1.47588202 -0.79615002 1.26540828 1 0.90297296 1.44290783 -1.11274188 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.993624D+00 0.252554D+01 0.842430D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.993624D+00 0.252554D+01 0.842430D+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 0.183956D+03 0.272595D+02 0.303303D+02 aniso 0.815405D+02 0.120831D+02 0.134442D+02 xx 0.194558D+03 0.288305D+02 0.320782D+02 yx -0.197369D+02 -0.292470D+01 -0.325417D+01 yy 0.140088D+03 0.207590D+02 0.230975D+02 zx -0.704196D+01 -0.104351D+01 -0.116106D+01 zy 0.143334D+02 0.212399D+01 0.236326D+01 zz 0.217222D+03 0.321890D+02 0.358151D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-311+G(2d,p)\C10H11Br1\ANZOVINO\24- Sep-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C10H11Br Wittig prod Z isomer conf 2 THF\\0,1\C,-0.00 08258218,0.0224989913,0.0005105309\C,0.0005134525,0.0051165588,1.51111 52965\C,1.3466265334,0.002642286,2.154819194\C,1.7359019579,-1.0523229 823,2.9882450008\C,2.9988952602,-1.0493317141,3.5615575353\C,3.9052895 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GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 1 hours 54 minutes 37.8 seconds. Elapsed time: 0 days 0 hours 7 minutes 13.3 seconds. File lengths (MBytes): RWF= 375 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 16:33:17 2026.