Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/515394/Gau-26812.inp" -scrdir="/scratch/webmo-13362/515394/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26813. 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 9-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------------------------------- C14H12Br(+1) cis/trans-stilbene bromonium opened cation (H2O solvent) --------------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 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 8 A8 3 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 3 A11 8 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 C 15 B15 1 A14 2 D13 0 C 16 B16 15 A15 1 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 20 D22 0 Br 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.47943 B2 1.40356 B3 1.43163 B4 1.38116 B5 1.40565 B6 1.40347 B7 1.43414 B8 1.08634 B9 1.08483 B10 1.08643 B11 1.08503 B12 1.08138 B13 1.09071 B14 1.53276 B15 1.40648 B16 1.39048 B17 1.3989 B18 1.39939 B19 1.39089 B20 1.087 B21 1.08545 B22 1.08576 B23 1.08541 B24 1.08537 B25 1.95672 B26 1.09044 A1 135.72094 A2 125.40854 A3 119.88977 A4 120.26898 A5 121.12742 A6 118.55091 A7 119.06508 A8 120.44321 A9 119.46215 A10 119.83394 A11 119.81961 A12 109.98768 A13 98.20163 A14 121.12786 A15 119.76457 A16 120.09596 A17 120.3053 A18 119.98893 A19 119.99338 A20 120.1915 A21 119.87437 A22 119.76789 A23 120.02219 A24 119.89723 A25 109.56782 D1 -9.37646 D2 -178.75386 D3 0.24272 D4 0.0754 D5 -0.40618 D6 -179.872 D7 -179.93957 D8 -179.85481 D9 -179.32563 D10 178.2331 D11 175.08556 D12 -100.39462 D13 80.68807 D14 -179.86182 D15 1.3353 D16 -0.43731 D17 0.21756 D18 -178.8974 D19 -179.06121 D20 179.86684 D21 -178.44021 D22 -179.21534 D23 23.74151 D24 145.32605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4794 estimate D2E/DX2 ! ! R2 R(1,15) 1.5328 estimate D2E/DX2 ! ! R3 R(1,26) 1.9567 estimate D2E/DX2 ! ! R4 R(1,27) 1.0904 estimate D2E/DX2 ! ! R5 R(2,3) 1.4036 estimate D2E/DX2 ! ! R6 R(2,14) 1.0907 estimate D2E/DX2 ! ! R7 R(3,4) 1.4316 estimate D2E/DX2 ! ! R8 R(3,8) 1.4341 estimate D2E/DX2 ! ! R9 R(4,5) 1.3812 estimate D2E/DX2 ! ! R10 R(4,13) 1.0814 estimate D2E/DX2 ! ! R11 R(5,6) 1.4056 estimate D2E/DX2 ! ! R12 R(5,12) 1.085 estimate D2E/DX2 ! ! R13 R(6,7) 1.4035 estimate D2E/DX2 ! ! R14 R(6,11) 1.0864 estimate D2E/DX2 ! ! R15 R(7,8) 1.3807 estimate D2E/DX2 ! ! R16 R(7,10) 1.0848 estimate D2E/DX2 ! ! R17 R(8,9) 1.0863 estimate D2E/DX2 ! ! R18 R(15,16) 1.4065 estimate D2E/DX2 ! ! R19 R(15,20) 1.4072 estimate D2E/DX2 ! ! R20 R(16,17) 1.3905 estimate D2E/DX2 ! ! R21 R(16,25) 1.0854 estimate D2E/DX2 ! ! R22 R(17,18) 1.3989 estimate D2E/DX2 ! ! R23 R(17,24) 1.0854 estimate D2E/DX2 ! ! R24 R(18,19) 1.3994 estimate D2E/DX2 ! ! R25 R(18,23) 1.0858 estimate D2E/DX2 ! ! R26 R(19,20) 1.3909 estimate D2E/DX2 ! ! R27 R(19,22) 1.0854 estimate D2E/DX2 ! ! R28 R(20,21) 1.087 estimate D2E/DX2 ! ! A1 A(2,1,15) 98.2016 estimate D2E/DX2 ! ! A2 A(2,1,26) 119.8972 estimate D2E/DX2 ! ! A3 A(2,1,27) 109.5678 estimate D2E/DX2 ! ! A4 A(15,1,26) 114.2299 estimate D2E/DX2 ! ! A5 A(15,1,27) 109.6149 estimate D2E/DX2 ! ! A6 A(26,1,27) 105.1229 estimate D2E/DX2 ! ! A7 A(1,2,3) 135.7209 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.9877 estimate D2E/DX2 ! ! A9 A(3,2,14) 114.1398 estimate D2E/DX2 ! ! A10 A(2,3,4) 125.4085 estimate D2E/DX2 ! ! A11 A(2,3,8) 116.0216 estimate D2E/DX2 ! ! A12 A(4,3,8) 118.5509 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.8898 estimate D2E/DX2 ! ! A14 A(3,4,13) 119.8196 estimate D2E/DX2 ! ! A15 A(5,4,13) 120.2766 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.269 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.8944 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.8339 estimate D2E/DX2 ! ! A19 A(5,6,7) 121.1274 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.4094 estimate D2E/DX2 ! ! A21 A(7,6,11) 119.4622 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.3103 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.2465 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.4432 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.8513 estimate D2E/DX2 ! ! A26 A(3,8,9) 119.0651 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.0835 estimate D2E/DX2 ! ! A28 A(1,15,16) 121.1279 estimate D2E/DX2 ! ! A29 A(1,15,20) 118.8485 estimate D2E/DX2 ! ! A30 A(16,15,20) 119.9893 estimate D2E/DX2 ! ! A31 A(15,16,17) 119.7646 estimate D2E/DX2 ! ! A32 A(15,16,25) 120.0222 estimate D2E/DX2 ! ! A33 A(17,16,25) 120.1537 estimate D2E/DX2 ! ! A34 A(16,17,18) 120.096 estimate D2E/DX2 ! ! A35 A(16,17,24) 119.7679 estimate D2E/DX2 ! ! A36 A(18,17,24) 120.1358 estimate D2E/DX2 ! ! A37 A(17,18,19) 120.3053 estimate D2E/DX2 ! ! A38 A(17,18,23) 119.8744 estimate D2E/DX2 ! ! A39 A(19,18,23) 119.8196 estimate D2E/DX2 ! ! A40 A(18,19,20) 119.9889 estimate D2E/DX2 ! ! A41 A(18,19,22) 120.1915 estimate D2E/DX2 ! ! A42 A(20,19,22) 119.8157 estimate D2E/DX2 ! ! A43 A(15,20,19) 119.8269 estimate D2E/DX2 ! ! A44 A(15,20,21) 120.1493 estimate D2E/DX2 ! ! A45 A(19,20,21) 119.9934 estimate D2E/DX2 ! ! D1 D(15,1,2,3) -100.3946 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 74.6909 estimate D2E/DX2 ! ! D3 D(26,1,2,3) 23.7415 estimate D2E/DX2 ! ! D4 D(26,1,2,14) -161.1729 estimate D2E/DX2 ! ! D5 D(27,1,2,3) 145.3261 estimate D2E/DX2 ! ! D6 D(27,1,2,14) -39.5884 estimate D2E/DX2 ! ! D7 D(2,1,15,16) 80.6881 estimate D2E/DX2 ! ! D8 D(2,1,15,20) -97.18 estimate D2E/DX2 ! ! D9 D(26,1,15,16) -47.4175 estimate D2E/DX2 ! ! D10 D(26,1,15,20) 134.7145 estimate D2E/DX2 ! ! D11 D(27,1,15,16) -165.0698 estimate D2E/DX2 ! ! D12 D(27,1,15,20) 17.0622 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -9.3765 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 172.2386 estimate D2E/DX2 ! ! D15 D(14,2,3,4) 175.6849 estimate D2E/DX2 ! ! D16 D(14,2,3,8) -2.7 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -178.7539 estimate D2E/DX2 ! ! D18 D(2,3,4,13) -0.1146 estimate D2E/DX2 ! ! D19 D(8,3,4,5) -0.4062 estimate D2E/DX2 ! ! D20 D(8,3,4,13) 178.2331 estimate D2E/DX2 ! ! D21 D(2,3,8,7) 178.763 estimate D2E/DX2 ! ! D22 D(2,3,8,9) -1.3706 estimate D2E/DX2 ! ! D23 D(4,3,8,7) 0.2616 estimate D2E/DX2 ! ! D24 D(4,3,8,9) -179.872 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.2427 estimate D2E/DX2 ! ! D26 D(3,4,5,12) 179.6434 estimate D2E/DX2 ! ! D27 D(13,4,5,6) -178.3903 estimate D2E/DX2 ! ! D28 D(13,4,5,12) 1.0104 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 0.0754 estimate D2E/DX2 ! ! D30 D(4,5,6,11) 179.7083 estimate D2E/DX2 ! ! D31 D(12,5,6,7) -179.3256 estimate D2E/DX2 ! ! D32 D(12,5,6,11) 0.3073 estimate D2E/DX2 ! ! D33 D(5,6,7,8) -0.2221 estimate D2E/DX2 ! ! D34 D(5,6,7,10) 179.7653 estimate D2E/DX2 ! ! D35 D(11,6,7,8) -179.8548 estimate D2E/DX2 ! ! D36 D(11,6,7,10) 0.1325 estimate D2E/DX2 ! ! D37 D(6,7,8,3) 0.0477 estimate D2E/DX2 ! ! D38 D(6,7,8,9) -179.8173 estimate D2E/DX2 ! ! D39 D(10,7,8,3) -179.9396 estimate D2E/DX2 ! ! D40 D(10,7,8,9) 0.1954 estimate D2E/DX2 ! ! D41 D(1,15,16,17) -179.8618 estimate D2E/DX2 ! ! D42 D(1,15,16,25) 2.9407 estimate D2E/DX2 ! ! D43 D(20,15,16,17) -2.0178 estimate D2E/DX2 ! ! D44 D(20,15,16,25) -179.2153 estimate D2E/DX2 ! ! D45 D(1,15,20,19) 179.6939 estimate D2E/DX2 ! ! D46 D(1,15,20,21) -2.312 estimate D2E/DX2 ! ! D47 D(16,15,20,19) 1.801 estimate D2E/DX2 ! ! D48 D(16,15,20,21) 179.7951 estimate D2E/DX2 ! ! D49 D(15,16,17,18) 1.3353 estimate D2E/DX2 ! ! D50 D(15,16,17,24) -178.4402 estimate D2E/DX2 ! ! D51 D(25,16,17,18) 178.5291 estimate D2E/DX2 ! ! D52 D(25,16,17,24) -1.2464 estimate D2E/DX2 ! ! D53 D(16,17,18,19) -0.4373 estimate D2E/DX2 ! ! D54 D(16,17,18,23) 179.8668 estimate D2E/DX2 ! ! D55 D(24,17,18,19) 179.3374 estimate D2E/DX2 ! ! D56 D(24,17,18,23) -0.3585 estimate D2E/DX2 ! ! D57 D(17,18,19,20) 0.2176 estimate D2E/DX2 ! ! D58 D(17,18,19,22) -179.0612 estimate D2E/DX2 ! ! D59 D(23,18,19,20) 179.9136 estimate D2E/DX2 ! ! D60 D(23,18,19,22) 0.6348 estimate D2E/DX2 ! ! D61 D(18,19,20,15) -0.9002 estimate D2E/DX2 ! ! D62 D(18,19,20,21) -178.8974 estimate D2E/DX2 ! ! D63 D(22,19,20,15) 178.3813 estimate D2E/DX2 ! ! D64 D(22,19,20,21) 0.3841 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= 147 maximum allowed number of steps= 162. 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 1.479427 3 6 0 0.979900 0.000000 2.484303 4 6 0 2.383243 -0.190102 2.274427 5 6 0 3.246122 -0.194181 3.352859 6 6 0 2.751515 -0.017483 4.656696 7 6 0 1.380274 0.164404 4.894034 8 6 0 0.504926 0.174043 3.826265 9 1 0 -0.558642 0.316834 3.995305 10 1 0 1.013647 0.295700 5.906557 11 1 0 3.442197 -0.027856 5.495256 12 1 0 4.309008 -0.344037 3.194433 13 1 0 2.760267 -0.351920 1.273902 14 1 0 -1.021241 0.087811 1.852250 15 6 0 -0.273722 1.492181 -0.218659 16 6 0 0.760027 2.441715 -0.129561 17 6 0 0.479275 3.788680 -0.330321 18 6 0 -0.831720 4.200530 -0.592248 19 6 0 -1.866276 3.260860 -0.663000 20 6 0 -1.593861 1.910922 -0.468001 21 1 0 -2.394254 1.179030 -0.540678 22 1 0 -2.880260 3.580759 -0.881402 23 1 0 -1.047238 5.253473 -0.746307 24 1 0 1.281357 4.518666 -0.286691 25 1 0 1.780417 2.118353 0.050060 26 35 0 1.552765 -0.682958 -0.975319 27 1 0 -0.844987 -0.584528 -0.365212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479427 0.000000 3 C 2.670574 1.403559 0.000000 4 C 3.299849 2.519525 1.431628 0.000000 5 C 4.670833 3.752967 2.434720 1.381156 0.000000 6 C 5.408878 4.203115 2.803252 2.416739 1.405649 7 C 5.087608 3.686695 2.448292 2.827360 2.446466 8 C 3.863359 2.406842 1.434139 2.463509 2.806040 9 H 4.046595 2.596557 2.179593 3.445735 3.892314 10 H 6.000194 4.551307 3.435171 3.912054 3.427142 11 H 6.484392 5.289270 3.889669 3.394326 2.157771 12 H 5.374971 4.650500 3.421346 2.139785 1.085026 13 H 3.060351 2.790190 2.181427 1.081380 2.140794 14 H 2.116949 1.090706 2.100420 3.441798 4.532298 15 C 1.532756 2.277065 3.332292 4.013105 5.290449 16 C 2.560547 3.021333 3.583657 3.916688 5.025522 17 C 3.833134 4.225990 4.746243 5.122549 6.089699 18 C 4.322843 4.756895 5.512856 6.150728 7.176779 19 C 3.815202 4.325065 5.351583 6.212570 7.362136 20 C 2.532004 3.159825 4.357978 5.268071 6.515817 21 H 2.723031 3.347146 4.682471 5.711726 6.989934 22 H 4.679167 5.166358 6.249051 7.202993 8.349354 23 H 5.408573 5.800826 6.491927 7.108132 8.056863 24 H 4.705572 5.017907 5.309202 5.472291 6.270372 25 H 2.767636 3.114545 3.324723 3.261927 4.290057 26 Br 1.956721 2.983839 3.572617 3.390200 4.673274 27 H 1.090438 2.111486 3.433893 4.188643 5.541985 6 7 8 9 10 6 C 0.000000 7 C 1.403466 0.000000 8 C 2.402803 1.380745 0.000000 9 H 3.392101 2.142509 1.086343 0.000000 10 H 2.163429 1.084830 2.145043 2.474959 0.000000 11 H 1.086431 2.156376 3.384355 4.286651 2.484293 12 H 2.161165 3.424127 3.890843 4.977165 4.315587 13 H 3.399297 3.908494 3.446412 4.343780 4.993154 14 H 4.702094 3.876285 2.496668 2.204344 4.541078 15 C 5.932978 5.535189 4.324949 4.384075 6.372374 16 C 5.737764 5.550438 4.566834 4.823746 6.411273 17 C 6.672352 6.421920 5.508490 5.642874 7.168341 18 C 7.627753 7.161181 6.125559 6.016918 7.803047 19 C 7.769858 7.142042 5.941762 5.663656 7.761779 20 C 6.990248 6.375518 5.085507 4.851175 7.074110 21 H 7.411024 6.694223 5.337175 4.968702 7.345808 22 H 8.679561 7.948540 6.725127 6.310736 8.487079 23 H 8.450204 7.975267 7.008441 6.862362 8.549115 24 H 6.868413 6.768257 6.032827 6.275068 7.500762 25 H 5.169712 5.238522 4.434743 4.927639 6.181307 26 Br 5.796504 5.932714 4.988751 5.492243 6.971990 27 H 6.202897 5.759545 4.468353 4.461901 6.600334 11 12 13 14 15 11 H 0.000000 12 H 2.478935 0.000000 13 H 4.288342 2.467205 0.000000 14 H 5.762564 5.513574 3.850668 0.000000 15 C 6.983365 6.001858 3.851432 2.611457 0.000000 16 C 6.703088 5.603982 3.711478 3.555468 1.406481 17 C 7.568501 6.646058 4.992096 4.551000 2.419376 18 C 8.555894 7.837035 6.091772 4.788105 2.790356 19 C 8.770386 8.124605 6.181316 4.136280 2.421135 20 C 8.042461 7.303570 5.207025 3.005861 1.407226 21 H 8.482525 7.823331 5.674997 2.966822 2.167583 22 H 9.677672 9.148882 7.206029 4.809314 3.405207 23 H 9.327625 8.692003 7.070981 5.782495 3.876088 24 H 7.666225 6.703042 5.324025 5.432265 3.403308 25 H 6.084233 4.726967 2.925772 3.901317 2.164206 26 Br 6.772552 5.009848 2.574227 3.900608 2.939357 27 H 7.282508 6.268379 3.967197 2.323843 2.158829 16 17 18 19 20 16 C 0.000000 17 C 1.390482 0.000000 18 C 2.416851 1.398905 0.000000 19 C 2.802325 2.427114 1.399391 0.000000 20 C 2.436611 2.800505 2.416320 1.390887 0.000000 21 H 3.422408 3.887376 3.402005 2.151218 1.087003 22 H 3.887721 3.410777 2.159686 1.085449 2.148041 23 H 3.398907 2.156132 1.085758 2.155986 3.398367 24 H 2.147138 1.085411 2.158626 3.410466 3.885882 25 H 1.085368 2.151198 3.401659 3.887435 3.420113 26 Br 3.332766 4.643700 5.448025 5.228871 4.109360 27 H 3.433620 4.569446 4.790460 3.989827 2.607422 21 22 23 24 25 21 H 0.000000 22 H 2.473985 0.000000 23 H 4.296257 2.485195 0.000000 24 H 4.972705 4.307250 2.484661 0.000000 25 H 4.319627 4.972743 4.296372 2.474665 0.000000 26 Br 4.385758 6.151408 6.484881 5.254024 2.991751 27 H 2.353965 4.664591 5.853922 5.529023 3.790879 26 27 26 Br 0.000000 27 H 2.476112 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686463 0.703974 -0.953920 2 6 0 0.452322 -0.215204 -1.170683 3 6 0 1.671008 -0.475044 -0.524722 4 6 0 2.232267 0.308461 0.533893 5 6 0 3.456238 -0.037795 1.072033 6 6 0 4.155918 -1.153716 0.581101 7 6 0 3.634066 -1.936679 -0.460224 8 6 0 2.410145 -1.605520 -1.006858 9 1 0 1.993034 -2.204639 -1.811355 10 1 0 4.188011 -2.792688 -0.830694 11 1 0 5.119838 -1.410651 1.011420 12 1 0 3.884377 0.559349 1.870406 13 1 0 1.705968 1.181934 0.893666 14 1 0 0.235957 -0.887273 -2.002037 15 6 0 -1.648262 -0.291069 -0.295003 16 6 0 -1.535823 -0.616745 1.068625 17 6 0 -2.421920 -1.525375 1.636660 18 6 0 -3.403830 -2.134324 0.848010 19 6 0 -3.506938 -1.827149 -0.513352 20 6 0 -2.627730 -0.915990 -1.088981 21 1 0 -2.719107 -0.663811 -2.142372 22 1 0 -4.279174 -2.289247 -1.120242 23 1 0 -4.092496 -2.844933 1.294827 24 1 0 -2.351280 -1.757564 2.694590 25 1 0 -0.788975 -0.125781 1.684414 26 35 0 -0.425508 2.358533 0.057562 27 1 0 -1.089360 1.019690 -1.916756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5710947 0.3399395 0.2498998 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1212.6262983758 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.81D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14309568. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1494 491. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-14 for 1870 1853. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -3112.21240022 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.93324 -61.89481 -56.41514 -56.41109 -56.41087 Alpha occ. eigenvalues -- -10.30800 -10.29686 -10.25986 -10.25169 -10.25107 Alpha occ. eigenvalues -- -10.24670 -10.24505 -10.23184 -10.23140 -10.22060 Alpha occ. eigenvalues -- -10.22052 -10.21567 -10.21242 -10.21203 -8.60504 Alpha occ. eigenvalues -- -6.55907 -6.54563 -6.54539 -2.67459 -2.67087 Alpha occ. eigenvalues -- -2.67067 -2.65996 -2.65995 -0.91964 -0.89610 Alpha occ. eigenvalues -- -0.86015 -0.81740 -0.79395 -0.77897 -0.77028 Alpha occ. eigenvalues -- -0.74481 -0.68419 -0.65060 -0.63097 -0.62247 Alpha occ. eigenvalues -- -0.59798 -0.55163 -0.53705 -0.52884 -0.51059 Alpha occ. eigenvalues -- -0.49329 -0.47893 -0.46776 -0.46590 -0.45598 Alpha occ. eigenvalues -- -0.44621 -0.44353 -0.41736 -0.40840 -0.39747 Alpha occ. eigenvalues -- -0.38752 -0.38268 -0.37477 -0.36571 -0.32784 Alpha occ. eigenvalues -- -0.30602 -0.30240 -0.29721 -0.27589 -0.27095 Alpha virt. eigenvalues -- -0.15996 -0.05027 -0.04014 -0.02419 -0.01427 Alpha virt. eigenvalues -- -0.00218 0.06348 0.08193 0.08803 0.11413 Alpha virt. eigenvalues -- 0.11956 0.12513 0.13341 0.14137 0.14963 Alpha virt. eigenvalues -- 0.15226 0.16633 0.17416 0.18109 0.18301 Alpha virt. eigenvalues -- 0.19145 0.20680 0.22709 0.26574 0.27075 Alpha virt. eigenvalues -- 0.28141 0.28716 0.29299 0.30248 0.31077 Alpha virt. eigenvalues -- 0.31671 0.34623 0.37945 0.40896 0.42981 Alpha virt. eigenvalues -- 0.43469 0.44498 0.46280 0.46789 0.48094 Alpha virt. eigenvalues -- 0.48380 0.49544 0.50591 0.50790 0.51401 Alpha virt. eigenvalues -- 0.51939 0.52221 0.53850 0.54441 0.54888 Alpha virt. eigenvalues -- 0.55777 0.56303 0.56848 0.57303 0.57594 Alpha virt. eigenvalues -- 0.58033 0.58918 0.59136 0.59469 0.59845 Alpha virt. eigenvalues -- 0.60442 0.61666 0.62559 0.64422 0.66352 Alpha virt. eigenvalues -- 0.69071 0.69780 0.72095 0.73901 0.75840 Alpha virt. eigenvalues -- 0.77152 0.78334 0.80346 0.80701 0.81768 Alpha virt. eigenvalues -- 0.82322 0.82619 0.83347 0.84070 0.84226 Alpha virt. eigenvalues -- 0.85888 0.87326 0.88249 0.90314 0.91211 Alpha virt. eigenvalues -- 0.92004 0.92556 0.93050 0.94657 0.97154 Alpha virt. eigenvalues -- 0.99026 1.00211 1.03386 1.04995 1.06615 Alpha virt. eigenvalues -- 1.08286 1.10821 1.11764 1.14399 1.15474 Alpha virt. eigenvalues -- 1.15988 1.17519 1.20434 1.22239 1.26828 Alpha virt. eigenvalues -- 1.30944 1.32443 1.34767 1.38313 1.39906 Alpha virt. eigenvalues -- 1.40330 1.41248 1.42013 1.42915 1.44684 Alpha virt. eigenvalues -- 1.45634 1.46045 1.46764 1.48272 1.48450 Alpha virt. eigenvalues -- 1.51079 1.54339 1.62048 1.68545 1.72575 Alpha virt. eigenvalues -- 1.74663 1.75719 1.77812 1.79916 1.81223 Alpha virt. eigenvalues -- 1.84387 1.85437 1.87365 1.89915 1.91062 Alpha virt. eigenvalues -- 1.91372 1.92964 1.95028 1.97999 1.99089 Alpha virt. eigenvalues -- 2.00535 2.01687 2.03954 2.07901 2.08314 Alpha virt. eigenvalues -- 2.10613 2.11384 2.11936 2.12870 2.16106 Alpha virt. eigenvalues -- 2.16625 2.20367 2.21887 2.24277 2.26057 Alpha virt. eigenvalues -- 2.27001 2.27274 2.28879 2.30780 2.33140 Alpha virt. eigenvalues -- 2.41009 2.48528 2.49621 2.54066 2.55398 Alpha virt. eigenvalues -- 2.55982 2.58831 2.60447 2.62349 2.67936 Alpha virt. eigenvalues -- 2.68873 2.70739 2.70912 2.71658 2.72218 Alpha virt. eigenvalues -- 2.73694 2.78862 2.85379 2.90342 3.02094 Alpha virt. eigenvalues -- 3.10771 3.35272 3.37441 4.02706 4.05153 Alpha virt. eigenvalues -- 4.06758 4.07892 4.09595 4.12334 4.19386 Alpha virt. eigenvalues -- 4.28176 4.28367 4.31786 4.39002 4.42453 Alpha virt. eigenvalues -- 4.67297 4.68391 8.65586 74.09459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231862 0.289666 -0.025723 -0.006787 0.000103 0.000006 2 C 0.289666 5.196284 0.455877 -0.057569 0.007495 0.000199 3 C -0.025723 0.455877 4.639239 0.486975 -0.017688 -0.028481 4 C -0.006787 -0.057569 0.486975 4.983650 0.524276 -0.033253 5 C 0.000103 0.007495 -0.017688 0.524276 4.868368 0.512337 6 C 0.000006 0.000199 -0.028481 -0.033253 0.512337 4.846651 7 C -0.000203 0.006189 -0.023561 -0.036726 -0.029047 0.516923 8 C 0.004653 -0.028556 0.453946 -0.051948 -0.040675 -0.030473 9 H 0.000272 -0.006639 -0.043633 0.004151 0.000149 0.004170 10 H 0.000001 -0.000162 0.003187 0.000449 0.003810 -0.036579 11 H -0.000000 0.000001 0.000419 0.004509 -0.036876 0.364033 12 H 0.000000 -0.000182 0.002999 -0.033574 0.367295 -0.036937 13 H 0.000872 -0.008961 -0.040222 0.352004 -0.031299 0.004110 14 H -0.040324 0.347368 -0.030153 0.004473 -0.000133 0.000002 15 C 0.276752 -0.030344 -0.006248 -0.000750 0.000003 0.000004 16 C -0.061457 -0.000960 0.000705 -0.000181 -0.000011 0.000003 17 C 0.004834 0.000047 -0.000110 0.000021 0.000001 -0.000000 18 C 0.000431 -0.000113 0.000008 0.000001 -0.000000 -0.000000 19 C 0.005305 -0.000361 0.000011 -0.000000 -0.000000 -0.000000 20 C -0.043344 -0.003431 0.000224 -0.000014 0.000000 0.000000 21 H -0.006783 -0.000198 0.000002 0.000000 -0.000000 0.000000 22 H -0.000154 -0.000003 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000007 0.000001 -0.000000 -0.000000 0.000000 0.000000 24 H -0.000152 -0.000008 0.000003 -0.000000 -0.000000 -0.000000 25 H -0.007082 -0.000506 0.001265 0.001469 0.000046 -0.000002 26 Br 0.271818 -0.043664 -0.006289 -0.015076 0.000930 -0.000013 27 H 0.368502 -0.032872 0.003132 -0.000050 0.000002 0.000000 7 8 9 10 11 12 1 C -0.000203 0.004653 0.000272 0.000001 -0.000000 0.000000 2 C 0.006189 -0.028556 -0.006639 -0.000162 0.000001 -0.000182 3 C -0.023561 0.453946 -0.043633 0.003187 0.000419 0.002999 4 C -0.036726 -0.051948 0.004151 0.000449 0.004509 -0.033574 5 C -0.029047 -0.040675 0.000149 0.003810 -0.036876 0.367295 6 C 0.516923 -0.030473 0.004170 -0.036579 0.364033 -0.036937 7 C 4.865029 0.524275 -0.033234 0.367457 -0.037265 0.003810 8 C 0.524275 4.975026 0.362972 -0.033518 0.004510 0.000564 9 H -0.033234 0.362972 0.498010 -0.004396 -0.000133 0.000012 10 H 0.367457 -0.033518 -0.004396 0.505074 -0.004409 -0.000124 11 H -0.037265 0.004510 -0.000133 -0.004409 0.501924 -0.004390 12 H 0.003810 0.000564 0.000012 -0.000124 -0.004390 0.506564 13 H 0.000128 0.004273 -0.000101 0.000011 -0.000126 -0.004293 14 H 0.000438 -0.005951 0.006757 -0.000017 -0.000000 0.000002 15 C 0.000004 -0.000607 -0.000020 -0.000000 0.000000 -0.000000 16 C 0.000006 -0.000316 0.000002 -0.000000 0.000000 -0.000000 17 C 0.000000 -0.000005 -0.000000 0.000000 -0.000000 0.000000 18 C -0.000000 0.000002 0.000000 0.000000 -0.000000 0.000000 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 C -0.000000 -0.000025 -0.000007 -0.000000 0.000000 -0.000000 21 H -0.000000 -0.000001 -0.000000 0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 24 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 25 H -0.000009 0.000024 0.000000 0.000000 -0.000000 -0.000000 26 Br -0.000001 -0.000097 0.000004 -0.000000 0.000000 0.000019 27 H 0.000001 -0.000142 -0.000004 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000872 -0.040324 0.276752 -0.061457 0.004834 0.000431 2 C -0.008961 0.347368 -0.030344 -0.000960 0.000047 -0.000113 3 C -0.040222 -0.030153 -0.006248 0.000705 -0.000110 0.000008 4 C 0.352004 0.004473 -0.000750 -0.000181 0.000021 0.000001 5 C -0.031299 -0.000133 0.000003 -0.000011 0.000001 -0.000000 6 C 0.004110 0.000002 0.000004 0.000003 -0.000000 -0.000000 7 C 0.000128 0.000438 0.000004 0.000006 0.000000 -0.000000 8 C 0.004273 -0.005951 -0.000607 -0.000316 -0.000005 0.000002 9 H -0.000101 0.006757 -0.000020 0.000002 -0.000000 0.000000 10 H 0.000011 -0.000017 -0.000000 -0.000000 0.000000 0.000000 11 H -0.000126 -0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.004293 0.000002 -0.000000 -0.000000 0.000000 0.000000 13 H 0.491752 -0.000023 -0.000235 -0.000053 0.000004 0.000000 14 H -0.000023 0.457393 -0.000407 0.000121 0.000001 0.000003 15 C -0.000235 -0.000407 4.881639 0.517485 -0.024129 -0.034340 16 C -0.000053 0.000121 0.517485 4.934382 0.539671 -0.037429 17 C 0.000004 0.000001 -0.024129 0.539671 4.850865 0.537976 18 C 0.000000 0.000003 -0.034340 -0.037429 0.537976 4.858321 19 C 0.000000 -0.000038 -0.026404 -0.041471 -0.027439 0.538267 20 C -0.000007 0.001686 0.525227 -0.042133 -0.041374 -0.037416 21 H 0.000000 0.000592 -0.045044 0.004597 0.000264 0.004324 22 H -0.000000 -0.000001 0.003930 0.000660 0.004175 -0.038967 23 H 0.000000 -0.000000 0.000602 0.004689 -0.039788 0.364563 24 H -0.000000 0.000000 0.003738 -0.037534 0.364544 -0.038792 25 H 0.000396 -0.000023 -0.048092 0.360716 -0.032223 0.004298 26 Br 0.020255 0.003206 -0.046846 -0.006051 0.000195 0.000014 27 H 0.000114 -0.003972 -0.035273 0.004294 -0.000085 0.000002 19 20 21 22 23 24 1 C 0.005305 -0.043344 -0.006783 -0.000154 0.000007 -0.000152 2 C -0.000361 -0.003431 -0.000198 -0.000003 0.000001 -0.000008 3 C 0.000011 0.000224 0.000002 0.000000 -0.000000 0.000003 4 C -0.000000 -0.000014 0.000000 0.000000 -0.000000 -0.000000 5 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 6 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 C 0.000000 -0.000025 -0.000001 0.000000 -0.000000 0.000000 9 H -0.000000 -0.000007 -0.000000 0.000000 0.000000 0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 -0.000007 0.000000 -0.000000 0.000000 -0.000000 14 H -0.000038 0.001686 0.000592 -0.000001 -0.000000 0.000000 15 C -0.026404 0.525227 -0.045044 0.003930 0.000602 0.003738 16 C -0.041471 -0.042133 0.004597 0.000660 0.004689 -0.037534 17 C -0.027439 -0.041374 0.000264 0.004175 -0.039788 0.364544 18 C 0.538267 -0.037416 0.004324 -0.038967 0.364563 -0.038792 19 C 4.856512 0.534757 -0.034916 0.364080 -0.040065 0.004154 20 C 0.534757 4.923297 0.362675 -0.037264 0.004620 0.000707 21 H -0.034916 0.362675 0.533387 -0.004882 -0.000147 0.000013 22 H 0.364080 -0.037264 -0.004882 0.539556 -0.004886 -0.000151 23 H -0.040065 0.004620 -0.000147 -0.004886 0.542031 -0.004876 24 H 0.004154 0.000707 0.000013 -0.000151 -0.004876 0.539763 25 H 0.000290 0.004458 -0.000129 0.000014 -0.000149 -0.004713 26 Br -0.000160 0.002892 0.000053 0.000002 -0.000000 0.000001 27 H 0.000252 -0.003540 0.004803 -0.000010 -0.000000 0.000002 25 26 27 1 C -0.007082 0.271818 0.368502 2 C -0.000506 -0.043664 -0.032872 3 C 0.001265 -0.006289 0.003132 4 C 0.001469 -0.015076 -0.000050 5 C 0.000046 0.000930 0.000002 6 C -0.000002 -0.000013 0.000000 7 C -0.000009 -0.000001 0.000001 8 C 0.000024 -0.000097 -0.000142 9 H 0.000000 0.000004 -0.000004 10 H 0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 0.000000 12 H -0.000000 0.000019 -0.000000 13 H 0.000396 0.020255 0.000114 14 H -0.000023 0.003206 -0.003972 15 C -0.048092 -0.046846 -0.035273 16 C 0.360716 -0.006051 0.004294 17 C -0.032223 0.000195 -0.000085 18 C 0.004298 0.000014 0.000002 19 C 0.000290 -0.000160 0.000252 20 C 0.004458 0.002892 -0.003540 21 H -0.000129 0.000053 0.004803 22 H 0.000014 0.000002 -0.000010 23 H -0.000149 -0.000000 -0.000000 24 H -0.004713 0.000001 0.000002 25 H 0.535316 0.006975 0.000103 26 Br 0.006975 34.910002 -0.040023 27 H 0.000103 -0.040023 0.472216 Mulliken charges: 1 1 C -0.263074 2 C -0.088597 3 C 0.174116 4 C -0.126050 5 C -0.129087 6 C -0.082699 7 C -0.124213 8 C -0.137932 9 H 0.211669 10 H 0.199214 11 H 0.207804 12 H 0.198235 13 H 0.211402 14 H 0.259001 15 C 0.089355 16 C -0.139734 17 C -0.137445 18 C -0.121154 19 C -0.132774 20 C -0.151989 21 H 0.181392 22 H 0.173901 23 H 0.173399 24 H 0.173303 25 H 0.177558 26 Br -0.058146 27 H 0.262547 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000527 2 C 0.170404 3 C 0.174116 4 C 0.085352 5 C 0.069147 6 C 0.125105 7 C 0.075001 8 C 0.073737 15 C 0.089355 16 C 0.037825 17 C 0.035857 18 C 0.052245 19 C 0.041127 20 C 0.029403 26 Br -0.058146 Electronic spatial extent (au): = 4329.9837 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7773 Y= -4.9796 Z= -2.0806 Tot= 7.2075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5010 YY= -86.0434 ZZ= -80.4339 XY= -1.8877 XZ= 5.6163 YZ= 3.2855 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.4917 YY= -13.0506 ZZ= -7.4411 XY= -1.8877 XZ= 5.6163 YZ= 3.2855 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 85.5545 YYY= 55.1469 ZZZ= -5.2154 XYY= 4.6432 XXY= -59.0238 XXZ= 18.6630 XZZ= -8.7206 YZZ= 12.9077 YYZ= -0.3338 XYZ= 16.2740 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2738.1246 YYYY= -1364.1199 ZZZZ= -514.5959 XXXY= -91.2858 XXXZ= 144.9276 YYYX= -47.2255 YYYZ= 36.0643 ZZZX= 12.4695 ZZZY= 4.4430 XXYY= -631.3273 XXZZ= -593.5625 YYZZ= -301.1584 XXYZ= 8.0975 YYXZ= -33.4513 ZZXY= 5.5218 N-N= 1.212626298376D+03 E-N=-9.789843494607D+03 KE= 3.091009765823D+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 -0.003695689 0.003216126 0.003342245 2 6 0.001481661 -0.002902437 0.004243705 3 6 -0.000853167 -0.000296879 -0.002011915 4 6 0.000477027 -0.000029066 -0.000057106 5 6 0.000261403 -0.000199420 -0.000993950 6 6 -0.000600435 0.000106752 0.000270639 7 6 0.000555894 0.000028437 -0.000032069 8 6 -0.001696746 0.000033744 0.000439169 9 1 0.000566087 -0.000136884 -0.000443202 10 1 0.000087074 -0.000009301 -0.000458716 11 1 -0.000222894 -0.000002281 -0.000412232 12 1 -0.000411368 0.000123214 0.000014641 13 1 0.000382830 0.000282519 0.000668463 14 1 0.000715610 0.000118162 -0.000597141 15 6 0.000249916 0.001417620 -0.002980592 16 6 -0.000652668 -0.002042790 -0.000845239 17 6 -0.000745271 0.000974592 -0.000101717 18 6 -0.000280751 -0.000028846 -0.000103787 19 6 0.000946335 0.001535966 0.000183680 20 6 0.001007814 -0.001975372 -0.000964837 21 1 0.000547601 0.000235895 0.000490592 22 1 -0.000070041 -0.000097797 0.000241987 23 1 0.000037733 0.000067763 -0.000008086 24 1 0.000047443 -0.000051291 0.000251183 25 1 -0.000079366 0.000183857 0.000429580 26 35 0.001266937 -0.000417247 -0.001083197 27 1 0.000677029 -0.000135038 0.000517904 ------------------------------------------------------------------- Cartesian Forces: Max 0.004243705 RMS 0.001155838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005881908 RMS 0.000805744 Search for a local minimum. Step number 1 out of a maximum of 147 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 --- 0.00333 0.01038 0.01344 0.01462 0.01701 Eigenvalues --- 0.01831 0.01952 0.02006 0.02018 0.02028 Eigenvalues --- 0.02042 0.02090 0.02100 0.02107 0.02118 Eigenvalues --- 0.02129 0.02137 0.02140 0.02163 0.02168 Eigenvalues --- 0.02200 0.02218 0.06693 0.07751 0.08658 Eigenvalues --- 0.15738 0.15978 0.15981 0.15990 0.15995 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16854 0.21995 0.22000 Eigenvalues --- 0.22000 0.22000 0.22011 0.23426 0.23450 Eigenvalues --- 0.23470 0.24982 0.24990 0.29170 0.34635 Eigenvalues --- 0.34731 0.34762 0.35161 0.35228 0.35239 Eigenvalues --- 0.35307 0.35344 0.35348 0.35353 0.35394 Eigenvalues --- 0.35417 0.35828 0.38369 0.39584 0.41125 Eigenvalues --- 0.41945 0.43481 0.43863 0.45017 0.45036 Eigenvalues --- 0.45213 0.46202 0.46757 0.47200 0.48929 RFO step: Lambda=-5.35230210D-04 EMin= 3.32654713D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04180793 RMS(Int)= 0.00040191 Iteration 2 RMS(Cart)= 0.00094377 RMS(Int)= 0.00002327 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00002327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79571 0.00062 0.00000 0.00177 0.00177 2.79749 R2 2.89649 0.00053 0.00000 0.00182 0.00182 2.89831 R3 3.69767 0.00170 0.00000 0.01075 0.01075 3.70842 R4 2.06063 -0.00063 0.00000 -0.00181 -0.00181 2.05882 R5 2.65234 -0.00318 0.00000 -0.00705 -0.00705 2.64529 R6 2.06114 -0.00087 0.00000 -0.00250 -0.00250 2.05863 R7 2.70538 0.00031 0.00000 0.00080 0.00080 2.70618 R8 2.71013 -0.00031 0.00000 -0.00071 -0.00071 2.70942 R9 2.61001 -0.00112 0.00000 -0.00231 -0.00230 2.60770 R10 2.04351 -0.00053 0.00000 -0.00147 -0.00147 2.04204 R11 2.65629 0.00015 0.00000 0.00029 0.00029 2.65658 R12 2.05040 -0.00042 0.00000 -0.00119 -0.00119 2.04921 R13 2.65217 -0.00038 0.00000 -0.00087 -0.00087 2.65129 R14 2.05306 -0.00046 0.00000 -0.00130 -0.00130 2.05175 R15 2.60923 -0.00034 0.00000 -0.00068 -0.00068 2.60855 R16 2.05003 -0.00046 0.00000 -0.00130 -0.00130 2.04874 R17 2.05289 -0.00064 0.00000 -0.00182 -0.00182 2.05107 R18 2.65786 -0.00118 0.00000 -0.00274 -0.00273 2.65513 R19 2.65927 -0.00160 0.00000 -0.00367 -0.00367 2.65560 R20 2.62763 0.00104 0.00000 0.00219 0.00220 2.62983 R21 2.05105 -0.00006 0.00000 -0.00017 -0.00017 2.05088 R22 2.64355 -0.00050 0.00000 -0.00100 -0.00100 2.64255 R23 2.05113 0.00001 0.00000 0.00003 0.00003 2.05116 R24 2.64447 -0.00068 0.00000 -0.00140 -0.00141 2.64306 R25 2.05179 0.00006 0.00000 0.00017 0.00017 2.05196 R26 2.62840 0.00125 0.00000 0.00264 0.00263 2.63103 R27 2.05120 -0.00001 0.00000 -0.00003 -0.00003 2.05117 R28 2.05414 -0.00059 0.00000 -0.00169 -0.00169 2.05245 A1 1.71394 0.00588 0.00000 0.02911 0.02907 1.74301 A2 2.09260 -0.00153 0.00000 -0.00499 -0.00500 2.08760 A3 1.91232 -0.00154 0.00000 -0.00648 -0.00662 1.90570 A4 1.99369 -0.00290 0.00000 -0.01097 -0.01100 1.98269 A5 1.91314 -0.00058 0.00000 0.00258 0.00255 1.91569 A6 1.83474 0.00067 0.00000 -0.00762 -0.00769 1.82705 A7 2.36878 -0.00004 0.00000 -0.00025 -0.00025 2.36853 A8 1.91965 -0.00029 0.00000 -0.00194 -0.00194 1.91770 A9 1.99212 0.00032 0.00000 0.00184 0.00183 1.99395 A10 2.18879 0.00095 0.00000 0.00375 0.00374 2.19253 A11 2.02496 -0.00163 0.00000 -0.00655 -0.00656 2.01840 A12 2.06910 0.00068 0.00000 0.00297 0.00297 2.07207 A13 2.09247 -0.00029 0.00000 -0.00124 -0.00125 2.09122 A14 2.09125 0.00074 0.00000 0.00439 0.00438 2.09563 A15 2.09922 -0.00044 0.00000 -0.00298 -0.00299 2.09623 A16 2.09909 -0.00021 0.00000 -0.00105 -0.00105 2.09804 A17 2.09255 0.00007 0.00000 0.00030 0.00030 2.09285 A18 2.09150 0.00014 0.00000 0.00078 0.00078 2.09228 A19 2.11407 0.00041 0.00000 0.00174 0.00174 2.11581 A20 2.08409 -0.00029 0.00000 -0.00142 -0.00142 2.08267 A21 2.08501 -0.00012 0.00000 -0.00032 -0.00032 2.08469 A22 2.08236 0.00004 0.00000 0.00025 0.00025 2.08260 A23 2.09870 0.00006 0.00000 0.00041 0.00041 2.09910 A24 2.10213 -0.00011 0.00000 -0.00065 -0.00065 2.10148 A25 2.10925 -0.00063 0.00000 -0.00266 -0.00266 2.10659 A26 2.07808 -0.00005 0.00000 -0.00095 -0.00096 2.07712 A27 2.09585 0.00068 0.00000 0.00361 0.00361 2.09946 A28 2.11408 -0.00009 0.00000 -0.00028 -0.00030 2.11378 A29 2.07430 0.00008 0.00000 0.00039 0.00037 2.07467 A30 2.09421 0.00001 0.00000 -0.00035 -0.00033 2.09388 A31 2.09029 0.00024 0.00000 0.00113 0.00109 2.09137 A32 2.09478 0.00003 0.00000 0.00075 0.00067 2.09545 A33 2.09708 -0.00025 0.00000 -0.00097 -0.00105 2.09603 A34 2.09607 0.00003 0.00000 0.00034 0.00034 2.09641 A35 2.09034 -0.00013 0.00000 -0.00085 -0.00086 2.08948 A36 2.09676 0.00009 0.00000 0.00054 0.00052 2.09729 A37 2.09972 -0.00060 0.00000 -0.00235 -0.00235 2.09737 A38 2.09220 0.00026 0.00000 0.00092 0.00091 2.09312 A39 2.09125 0.00034 0.00000 0.00146 0.00145 2.09269 A40 2.09420 0.00034 0.00000 0.00170 0.00170 2.09591 A41 2.09774 -0.00003 0.00000 0.00004 0.00003 2.09777 A42 2.09118 -0.00030 0.00000 -0.00167 -0.00168 2.08949 A43 2.09137 -0.00002 0.00000 -0.00015 -0.00019 2.09119 A44 2.09700 -0.00027 0.00000 -0.00142 -0.00149 2.09551 A45 2.09428 0.00031 0.00000 0.00219 0.00212 2.09640 D1 -1.75222 0.00075 0.00000 0.02602 0.02600 -1.72622 D2 1.30360 0.00067 0.00000 0.02044 0.02042 1.32402 D3 0.41437 0.00083 0.00000 0.03218 0.03217 0.44654 D4 -2.81300 0.00075 0.00000 0.02660 0.02659 -2.78641 D5 2.53642 -0.00079 0.00000 0.01198 0.01201 2.54843 D6 -0.69095 -0.00087 0.00000 0.00640 0.00643 -0.68452 D7 1.40827 -0.00028 0.00000 -0.04657 -0.04664 1.36163 D8 -1.69611 -0.00018 0.00000 -0.03927 -0.03934 -1.73545 D9 -0.82759 -0.00089 0.00000 -0.05454 -0.05452 -0.88211 D10 2.35121 -0.00079 0.00000 -0.04724 -0.04722 2.30399 D11 -2.88101 0.00051 0.00000 -0.03966 -0.03962 -2.92063 D12 0.29779 0.00061 0.00000 -0.03236 -0.03232 0.26547 D13 -0.16365 0.00042 0.00000 0.01954 0.01953 -0.14412 D14 3.00613 0.00027 0.00000 0.01214 0.01215 3.01828 D15 3.06628 0.00052 0.00000 0.02543 0.02543 3.09171 D16 -0.04712 0.00037 0.00000 0.01803 0.01804 -0.02908 D17 -3.11984 -0.00011 0.00000 -0.00714 -0.00716 -3.12701 D18 -0.00200 0.00004 0.00000 0.00093 0.00093 -0.00107 D19 -0.00709 0.00000 0.00000 0.00029 0.00029 -0.00680 D20 3.11075 0.00016 0.00000 0.00836 0.00838 3.11914 D21 3.12000 0.00014 0.00000 0.00691 0.00690 3.12690 D22 -0.02392 0.00012 0.00000 0.00582 0.00581 -0.01811 D23 0.00457 0.00000 0.00000 0.00002 0.00002 0.00459 D24 -3.13936 -0.00003 0.00000 -0.00107 -0.00106 -3.14042 D25 0.00424 0.00000 0.00000 0.00000 -0.00001 0.00423 D26 3.13537 0.00008 0.00000 0.00390 0.00389 3.13926 D27 -3.11350 -0.00017 0.00000 -0.00821 -0.00820 -3.12170 D28 0.01763 -0.00009 0.00000 -0.00431 -0.00430 0.01333 D29 0.00132 -0.00001 0.00000 -0.00064 -0.00063 0.00069 D30 3.13650 0.00003 0.00000 0.00138 0.00138 3.13789 D31 -3.12982 -0.00009 0.00000 -0.00453 -0.00452 -3.13435 D32 0.00536 -0.00005 0.00000 -0.00251 -0.00251 0.00285 D33 -0.00388 0.00002 0.00000 0.00094 0.00094 -0.00294 D34 3.13750 0.00003 0.00000 0.00151 0.00151 3.13901 D35 -3.13906 -0.00003 0.00000 -0.00107 -0.00107 -3.14013 D36 0.00231 -0.00001 0.00000 -0.00050 -0.00050 0.00181 D37 0.00083 -0.00001 0.00000 -0.00062 -0.00063 0.00021 D38 -3.13840 0.00002 0.00000 0.00048 0.00047 -3.13793 D39 -3.14054 -0.00003 0.00000 -0.00120 -0.00120 3.14145 D40 0.00341 0.00000 0.00000 -0.00010 -0.00010 0.00331 D41 -3.13918 0.00035 0.00000 0.01776 0.01776 -3.12142 D42 0.05132 -0.00011 0.00000 -0.00351 -0.00352 0.04780 D43 -0.03522 0.00025 0.00000 0.01039 0.01040 -0.02482 D44 -3.12790 -0.00021 0.00000 -0.01088 -0.01089 -3.13878 D45 3.13625 -0.00036 0.00000 -0.01796 -0.01796 3.11829 D46 -0.04035 0.00009 0.00000 0.00251 0.00250 -0.03786 D47 0.03143 -0.00026 0.00000 -0.01075 -0.01075 0.02069 D48 3.13802 0.00020 0.00000 0.00973 0.00971 -3.13546 D49 0.02331 -0.00014 0.00000 -0.00615 -0.00615 0.01716 D50 -3.11437 -0.00031 0.00000 -0.01375 -0.01375 -3.12812 D51 3.11592 0.00033 0.00000 0.01520 0.01519 3.13111 D52 -0.02175 0.00016 0.00000 0.00760 0.00759 -0.01417 D53 -0.00763 0.00004 0.00000 0.00225 0.00225 -0.00538 D54 3.13927 -0.00008 0.00000 -0.00380 -0.00381 3.13546 D55 3.13003 0.00021 0.00000 0.00989 0.00989 3.13991 D56 -0.00626 0.00008 0.00000 0.00383 0.00383 -0.00243 D57 0.00380 -0.00005 0.00000 -0.00257 -0.00258 0.00122 D58 -3.12521 -0.00019 0.00000 -0.00933 -0.00934 -3.13455 D59 3.14008 0.00008 0.00000 0.00348 0.00348 -3.13962 D60 0.01108 -0.00007 0.00000 -0.00328 -0.00328 0.00779 D61 -0.01571 0.00015 0.00000 0.00681 0.00681 -0.00890 D62 -3.12235 -0.00029 0.00000 -0.01356 -0.01358 -3.13593 D63 3.11334 0.00030 0.00000 0.01355 0.01356 3.12690 D64 0.00670 -0.00014 0.00000 -0.00682 -0.00684 -0.00013 Item Value Threshold Converged? Maximum Force 0.005882 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.142822 0.001800 NO RMS Displacement 0.041444 0.001200 NO Predicted change in Energy=-2.730201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034776 0.000144 0.027066 2 6 0 -0.014576 -0.010950 1.507253 3 6 0 0.976500 -0.008533 2.495825 4 6 0 2.382194 -0.159860 2.268029 5 6 0 3.254829 -0.156497 3.337012 6 6 0 2.767463 -0.010209 4.647492 7 6 0 1.395164 0.133968 4.901314 8 6 0 0.508470 0.135475 3.843376 9 1 0 -0.556119 0.249372 4.021504 10 1 0 1.036061 0.243330 5.918395 11 1 0 3.466489 -0.013034 5.478267 12 1 0 4.319351 -0.273150 3.166427 13 1 0 2.756820 -0.290864 1.262944 14 1 0 -1.030529 0.069372 1.892145 15 6 0 -0.287231 1.492437 -0.221167 16 6 0 0.750130 2.433116 -0.106582 17 6 0 0.485948 3.783595 -0.314155 18 6 0 -0.812455 4.206261 -0.615743 19 6 0 -1.849757 3.273486 -0.716457 20 6 0 -1.593229 1.919925 -0.515180 21 1 0 -2.397358 1.194613 -0.598464 22 1 0 -2.856446 3.600428 -0.956980 23 1 0 -1.016238 5.261383 -0.771493 24 1 0 1.291191 4.507381 -0.237552 25 1 0 1.759770 2.104356 0.117855 26 35 0 1.498010 -0.713690 -0.968959 27 1 0 -0.886938 -0.580960 -0.323795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480366 0.000000 3 C 2.667870 1.399826 0.000000 4 C 3.299888 2.519019 1.432050 0.000000 5 C 4.669237 3.749427 2.433161 1.379937 0.000000 6 C 5.403794 4.195336 2.799504 2.415093 1.405804 7 C 5.081430 3.678046 2.445805 2.827499 2.447399 8 C 3.857156 2.398435 1.433765 2.465722 2.807871 9 H 4.036019 2.585052 2.177873 3.446132 3.893146 10 H 5.992795 4.541660 3.432341 3.911497 3.427292 11 H 6.478783 5.280793 3.885232 3.391590 2.156469 12 H 5.374821 4.648067 3.419705 2.138348 1.084397 13 H 3.066772 2.796189 2.183861 1.080603 2.137247 14 H 2.115381 1.089383 2.097299 3.441004 4.528018 15 C 1.533718 2.306934 3.351413 4.006496 5.284487 16 C 2.559939 3.026994 3.575670 3.876330 4.983769 17 C 3.834330 4.238705 4.745194 5.080774 6.043347 18 C 4.325437 4.788381 5.535947 6.130656 7.155469 19 C 3.815986 4.370388 5.392414 6.213247 7.365609 20 C 2.531475 3.211022 4.403250 5.279749 6.531047 21 H 2.720264 3.400747 4.733403 5.735460 7.018596 22 H 4.678911 5.214472 6.295867 7.209979 8.360654 23 H 5.411247 5.830395 6.512940 7.083637 8.029648 24 H 4.705676 5.016441 5.288087 5.408453 6.195574 25 H 2.767010 3.090833 3.276058 3.183918 4.208281 26 Br 1.962411 2.985529 3.574066 3.400970 4.683830 27 H 1.089480 2.106814 3.427876 4.193102 5.543998 6 7 8 9 10 6 C 0.000000 7 C 1.403003 0.000000 8 C 2.402265 1.380384 0.000000 9 H 3.391968 2.143570 1.085381 0.000000 10 H 2.162690 1.084145 2.143756 2.476545 0.000000 11 H 1.085740 2.155196 3.383016 4.286303 2.483226 12 H 2.161261 3.424391 3.892050 4.977389 4.315099 13 H 3.396181 3.907983 3.448982 4.344776 4.991954 14 H 4.692868 3.865651 2.485999 2.188980 4.528989 15 C 5.940786 5.560189 4.358325 4.429195 6.403561 16 C 5.713204 5.548078 4.575994 4.849342 6.416952 17 C 6.649527 6.430207 5.531216 5.689866 7.188934 18 C 7.635187 7.203823 6.180605 6.101372 7.862366 19 C 7.802136 7.207318 6.016679 5.767758 7.844173 20 C 7.028104 6.438831 5.157365 4.944476 7.149478 21 H 7.459694 6.764300 5.412537 5.062385 7.427164 22 H 8.722108 8.025717 6.809697 6.427004 8.584434 23 H 8.454081 8.017854 7.063759 6.950164 8.610888 24 H 6.815546 6.748740 6.031599 6.299425 7.492857 25 H 5.099456 5.186217 4.395652 4.903344 6.134610 26 Br 5.800941 5.932049 4.985864 5.481939 6.968855 27 H 6.196298 5.746380 4.452613 4.436273 6.583489 11 12 13 14 15 11 H 0.000000 12 H 2.477830 0.000000 13 H 4.283663 2.462735 0.000000 14 H 5.752411 5.510202 3.856122 0.000000 15 C 6.988591 5.984454 3.827401 2.653995 0.000000 16 C 6.674788 5.547594 3.649997 3.571126 1.405035 17 C 7.539905 6.577736 4.923954 4.578527 2.419888 18 C 8.558550 7.791365 6.040971 4.842614 2.792202 19 C 8.799903 8.106375 6.151681 4.212159 2.420524 20 C 8.078273 7.302220 5.193481 3.088105 1.405284 21 H 8.530520 7.838553 5.677767 3.055736 2.164183 22 H 9.718489 9.137788 7.181851 4.890792 3.403809 23 H 9.325975 8.637522 7.014439 5.835422 3.878049 24 H 7.605042 6.603810 5.236670 5.442602 3.403171 25 H 6.010844 4.636570 2.835916 3.882658 2.163237 26 Br 6.777356 5.025481 2.597071 3.897770 2.934838 27 H 7.275905 6.275496 3.984831 2.313858 2.160823 16 17 18 19 20 16 C 0.000000 17 C 1.391644 0.000000 18 C 2.417635 1.398375 0.000000 19 C 2.799568 2.424372 1.398646 0.000000 20 C 2.433444 2.799403 2.418068 1.392281 0.000000 21 H 3.417970 3.885501 3.403269 2.153021 1.086111 22 H 3.884995 3.408574 2.159022 1.085433 2.148254 23 H 3.400185 2.156288 1.085849 2.156275 3.400582 24 H 2.147667 1.085426 2.158478 3.408431 3.884828 25 H 1.085278 2.151534 3.401840 3.884795 3.417214 26 Br 3.347448 4.656030 5.446920 5.212377 4.086270 27 H 3.436833 4.575396 4.796693 3.992236 2.605743 21 22 23 24 25 21 H 0.000000 22 H 2.475327 0.000000 23 H 4.298378 2.485869 0.000000 24 H 4.970924 4.306162 2.485526 0.000000 25 H 4.315375 4.970207 4.296973 2.473946 0.000000 26 Br 4.353479 6.129686 6.485518 5.276108 3.031677 27 H 2.347226 4.665178 5.860898 5.535602 3.796188 26 27 26 Br 0.000000 27 H 2.474234 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683240 0.696014 -0.951679 2 6 0 0.473921 -0.197824 -1.183013 3 6 0 1.685881 -0.456711 -0.532135 4 6 0 2.214991 0.286103 0.571964 5 6 0 3.434894 -0.064623 1.113310 6 6 0 4.160734 -1.144517 0.581079 7 6 0 3.670052 -1.886476 -0.503884 8 6 0 2.450134 -1.550932 -1.055854 9 1 0 2.054064 -2.116438 -1.893341 10 1 0 4.243930 -2.714891 -0.903586 11 1 0 5.120674 -1.405892 1.015855 12 1 0 3.837985 0.498174 1.947991 13 1 0 1.667046 1.127912 0.970484 14 1 0 0.274521 -0.849409 -2.032973 15 6 0 -1.653208 -0.294273 -0.295337 16 6 0 -1.512499 -0.662653 1.053226 17 6 0 -2.393312 -1.581920 1.615179 18 6 0 -3.403247 -2.153410 0.834869 19 6 0 -3.536732 -1.799105 -0.511555 20 6 0 -2.662883 -0.876499 -1.080442 21 1 0 -2.769401 -0.597077 -2.124575 22 1 0 -4.324593 -2.237550 -1.115879 23 1 0 -4.085270 -2.874647 1.275016 24 1 0 -2.290769 -1.855769 2.660474 25 1 0 -0.734914 -0.212007 1.661590 26 35 0 -0.439539 2.352503 0.071900 27 1 0 -1.082325 1.020955 -1.911945 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5735592 0.3375348 0.2497277 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1211.8729125825 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.78D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515394/Gau-26813.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999972 -0.007156 -0.000025 -0.002155 Ang= -0.86 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14785200. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 179. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1829 340. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-14 for 1035 1016. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -3112.21275979 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0069 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 -0.001781234 0.004040262 0.001709042 2 6 0.001580267 -0.001887928 0.001730289 3 6 -0.001098250 -0.000582908 -0.002051704 4 6 0.000552019 0.000170282 0.000123816 5 6 0.000122025 0.000097316 -0.000853821 6 6 -0.000470912 0.000053478 0.000349127 7 6 0.000054344 -0.000025728 0.000165688 8 6 -0.000246789 0.000046151 0.001055837 9 1 0.000092350 -0.000071155 -0.000096092 10 1 0.000044921 0.000018973 0.000038387 11 1 0.000027592 -0.000020387 0.000020543 12 1 -0.000011113 0.000026064 0.000065757 13 1 0.000039151 -0.000256327 -0.000276212 14 1 -0.000279487 0.000205214 -0.000134987 15 6 -0.000220601 -0.000721894 -0.001942265 16 6 -0.000316938 -0.000774023 0.000223776 17 6 0.000023937 0.000172885 -0.000054191 18 6 -0.000266695 -0.000170292 0.000043998 19 6 0.000276116 0.000609328 -0.000085707 20 6 0.000436297 -0.000628407 0.000219450 21 1 0.000017526 0.000034297 -0.000009818 22 1 -0.000076421 -0.000071429 -0.000080077 23 1 0.000012940 -0.000021442 -0.000022078 24 1 0.000111355 -0.000069334 -0.000063796 25 1 0.000127025 0.000323636 -0.000010152 26 35 0.001307872 -0.000479636 -0.000225470 27 1 -0.000057297 -0.000016994 0.000160659 ------------------------------------------------------------------- Cartesian Forces: Max 0.004040262 RMS 0.000775394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004704077 RMS 0.000584293 Search for a local minimum. Step number 2 out of a maximum of 147 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= -3.60D-04 DEPred=-2.73D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2654D-01 Trust test= 1.32D+00 RLast= 1.42D-01 DXMaxT set to 4.27D-01 ITU= 1 0 Eigenvalues --- 0.00305 0.01118 0.01366 0.01474 0.01650 Eigenvalues --- 0.01826 0.01939 0.01958 0.02007 0.02028 Eigenvalues --- 0.02033 0.02089 0.02100 0.02114 0.02128 Eigenvalues --- 0.02133 0.02139 0.02160 0.02164 0.02197 Eigenvalues --- 0.02218 0.02351 0.05480 0.07388 0.08838 Eigenvalues --- 0.12433 0.15934 0.15982 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16090 0.17129 0.18014 0.21998 Eigenvalues --- 0.22000 0.22000 0.22023 0.22577 0.23466 Eigenvalues --- 0.23596 0.24975 0.26730 0.30226 0.34632 Eigenvalues --- 0.34753 0.34953 0.35184 0.35232 0.35302 Eigenvalues --- 0.35318 0.35346 0.35349 0.35355 0.35402 Eigenvalues --- 0.35538 0.36266 0.38660 0.39736 0.41164 Eigenvalues --- 0.41932 0.43517 0.43863 0.44640 0.45020 Eigenvalues --- 0.45492 0.46217 0.46734 0.47518 0.49048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.46777523D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.07908 -1.07908 Iteration 1 RMS(Cart)= 0.08048872 RMS(Int)= 0.00121393 Iteration 2 RMS(Cart)= 0.00244625 RMS(Int)= 0.00007743 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00007743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79749 0.00016 0.00191 0.00025 0.00216 2.79965 R2 2.89831 -0.00102 0.00196 -0.00637 -0.00440 2.89390 R3 3.70842 0.00131 0.01160 0.01069 0.02230 3.73072 R4 2.05882 -0.00000 -0.00195 0.00054 -0.00141 2.05741 R5 2.64529 -0.00166 -0.00761 -0.00406 -0.01168 2.63361 R6 2.05863 0.00023 -0.00270 0.00184 -0.00086 2.05777 R7 2.70618 0.00040 0.00086 0.00147 0.00233 2.70852 R8 2.70942 0.00096 -0.00076 0.00427 0.00351 2.71294 R9 2.60770 -0.00032 -0.00249 -0.00042 -0.00291 2.60480 R10 2.04204 0.00030 -0.00158 0.00185 0.00026 2.04231 R11 2.65658 0.00065 0.00032 0.00227 0.00258 2.65916 R12 2.04921 -0.00002 -0.00128 0.00024 -0.00104 2.04817 R13 2.65129 -0.00006 -0.00094 -0.00002 -0.00097 2.65032 R14 2.05175 0.00003 -0.00141 0.00055 -0.00086 2.05090 R15 2.60855 0.00000 -0.00074 0.00025 -0.00049 2.60806 R16 2.04874 0.00002 -0.00140 0.00050 -0.00090 2.04784 R17 2.05107 -0.00011 -0.00196 0.00001 -0.00195 2.04912 R18 2.65513 -0.00029 -0.00295 -0.00034 -0.00328 2.65185 R19 2.65560 -0.00050 -0.00396 -0.00083 -0.00479 2.65081 R20 2.62983 0.00011 0.00237 -0.00028 0.00209 2.63192 R21 2.05088 0.00002 -0.00018 0.00013 -0.00005 2.05083 R22 2.64255 0.00004 -0.00108 0.00051 -0.00058 2.64197 R23 2.05116 0.00003 0.00003 0.00014 0.00017 2.05133 R24 2.64306 -0.00029 -0.00152 -0.00058 -0.00211 2.64095 R25 2.05196 -0.00002 0.00018 -0.00015 0.00004 2.05199 R26 2.63103 0.00035 0.00284 0.00046 0.00330 2.63433 R27 2.05117 0.00007 -0.00003 0.00033 0.00030 2.05147 R28 2.05245 -0.00003 -0.00182 0.00034 -0.00148 2.05097 A1 1.74301 0.00470 0.03137 0.02869 0.05998 1.80299 A2 2.08760 -0.00230 -0.00539 -0.01547 -0.02109 2.06652 A3 1.90570 -0.00090 -0.00714 -0.00431 -0.01199 1.89372 A4 1.98269 -0.00130 -0.01186 -0.00175 -0.01353 1.96916 A5 1.91569 -0.00119 0.00275 -0.00713 -0.00450 1.91119 A6 1.82705 0.00088 -0.00829 -0.00027 -0.00902 1.81803 A7 2.36853 -0.00136 -0.00027 -0.01015 -0.01042 2.35811 A8 1.91770 0.00044 -0.00210 0.00344 0.00134 1.91905 A9 1.99395 0.00092 0.00198 0.00724 0.00922 2.00316 A10 2.19253 -0.00061 0.00404 -0.00530 -0.00130 2.19124 A11 2.01840 0.00056 -0.00708 0.00564 -0.00147 2.01692 A12 2.07207 0.00005 0.00320 -0.00027 0.00292 2.07499 A13 2.09122 -0.00012 -0.00135 -0.00048 -0.00183 2.08940 A14 2.09563 0.00001 0.00473 -0.00137 0.00334 2.09897 A15 2.09623 0.00010 -0.00323 0.00179 -0.00146 2.09477 A16 2.09804 0.00001 -0.00113 0.00016 -0.00097 2.09707 A17 2.09285 0.00007 0.00032 0.00070 0.00102 2.09387 A18 2.09228 -0.00007 0.00084 -0.00089 -0.00005 2.09222 A19 2.11581 0.00027 0.00188 0.00130 0.00317 2.11899 A20 2.08267 -0.00014 -0.00153 -0.00056 -0.00209 2.08058 A21 2.08469 -0.00013 -0.00034 -0.00074 -0.00109 2.08360 A22 2.08260 -0.00013 0.00027 -0.00110 -0.00084 2.08176 A23 2.09910 0.00001 0.00044 -0.00015 0.00029 2.09939 A24 2.10148 0.00012 -0.00070 0.00126 0.00055 2.10203 A25 2.10659 -0.00009 -0.00287 0.00036 -0.00250 2.10409 A26 2.07712 -0.00004 -0.00103 -0.00040 -0.00144 2.07568 A27 2.09946 0.00013 0.00390 0.00004 0.00394 2.10340 A28 2.11378 -0.00001 -0.00032 0.00027 -0.00008 2.11370 A29 2.07467 -0.00012 0.00040 -0.00068 -0.00031 2.07436 A30 2.09388 0.00013 -0.00036 0.00089 0.00056 2.09443 A31 2.09137 -0.00003 0.00117 -0.00069 0.00042 2.09179 A32 2.09545 0.00037 0.00072 0.00369 0.00431 2.09976 A33 2.09603 -0.00035 -0.00113 -0.00330 -0.00453 2.09150 A34 2.09641 -0.00001 0.00037 -0.00007 0.00031 2.09672 A35 2.08948 -0.00010 -0.00093 -0.00088 -0.00183 2.08765 A36 2.09729 0.00011 0.00056 0.00097 0.00151 2.09880 A37 2.09737 -0.00006 -0.00253 0.00046 -0.00207 2.09530 A38 2.09312 0.00003 0.00099 -0.00015 0.00082 2.09394 A39 2.09269 0.00003 0.00156 -0.00030 0.00125 2.09394 A40 2.09591 -0.00002 0.00184 -0.00054 0.00131 2.09721 A41 2.09777 0.00010 0.00004 0.00098 0.00101 2.09878 A42 2.08949 -0.00009 -0.00182 -0.00047 -0.00230 2.08719 A43 2.09119 -0.00001 -0.00020 -0.00019 -0.00044 2.09074 A44 2.09551 0.00002 -0.00161 0.00070 -0.00100 2.09450 A45 2.09640 -0.00001 0.00229 -0.00067 0.00152 2.09792 D1 -1.72622 -0.00021 0.02806 -0.03071 -0.00261 -1.72882 D2 1.32402 -0.00014 0.02203 -0.02193 0.00016 1.32418 D3 0.44654 0.00053 0.03472 -0.01908 0.01543 0.46197 D4 -2.78641 0.00059 0.02869 -0.01029 0.01819 -2.76822 D5 2.54843 -0.00075 0.01296 -0.03458 -0.02146 2.52697 D6 -0.68452 -0.00069 0.00693 -0.02579 -0.01869 -0.70321 D7 1.36163 -0.00039 -0.05033 -0.01101 -0.06143 1.30021 D8 -1.73545 -0.00048 -0.04245 -0.02342 -0.06596 -1.80141 D9 -0.88211 -0.00010 -0.05883 -0.01097 -0.06981 -0.95192 D10 2.30399 -0.00018 -0.05095 -0.02338 -0.07435 2.22965 D11 -2.92063 0.00041 -0.04275 -0.00475 -0.04740 -2.96803 D12 0.26547 0.00032 -0.03488 -0.01717 -0.05193 0.21354 D13 -0.14412 0.00016 0.02108 0.00912 0.03018 -0.11394 D14 3.01828 0.00009 0.01311 0.00501 0.01813 3.03640 D15 3.09171 0.00012 0.02744 0.00024 0.02767 3.11938 D16 -0.02908 0.00005 0.01947 -0.00387 0.01562 -0.01347 D17 -3.12701 -0.00015 -0.00773 -0.01079 -0.01855 3.13763 D18 -0.00107 -0.00017 0.00100 -0.01497 -0.01397 -0.01504 D19 -0.00680 -0.00007 0.00032 -0.00650 -0.00618 -0.01298 D20 3.11914 -0.00009 0.00905 -0.01068 -0.00160 3.11753 D21 3.12690 0.00008 0.00744 0.00668 0.01411 3.14101 D22 -0.01811 0.00008 0.00627 0.00693 0.01320 -0.00491 D23 0.00459 0.00003 0.00002 0.00294 0.00296 0.00755 D24 -3.14042 0.00003 -0.00114 0.00319 0.00205 -3.13837 D25 0.00423 0.00007 -0.00001 0.00559 0.00557 0.00980 D26 3.13926 0.00003 0.00420 0.00080 0.00498 -3.13894 D27 -3.12170 0.00009 -0.00885 0.00980 0.00096 -3.12074 D28 0.01333 0.00005 -0.00464 0.00501 0.00037 0.01371 D29 0.00069 -0.00002 -0.00068 -0.00104 -0.00173 -0.00104 D30 3.13789 -0.00003 0.00149 -0.00324 -0.00174 3.13614 D31 -3.13435 0.00002 -0.00488 0.00374 -0.00114 -3.13549 D32 0.00285 0.00001 -0.00271 0.00155 -0.00116 0.00169 D33 -0.00294 -0.00003 0.00101 -0.00256 -0.00155 -0.00448 D34 3.13901 0.00000 0.00163 -0.00076 0.00087 3.13988 D35 -3.14013 -0.00001 -0.00116 -0.00037 -0.00153 3.14153 D36 0.00181 0.00002 -0.00054 0.00143 0.00089 0.00270 D37 0.00021 0.00002 -0.00068 0.00152 0.00084 0.00105 D38 -3.13793 0.00002 0.00051 0.00127 0.00178 -3.13615 D39 3.14145 -0.00000 -0.00129 -0.00029 -0.00158 3.13987 D40 0.00331 -0.00001 -0.00010 -0.00054 -0.00065 0.00267 D41 -3.12142 -0.00015 0.01916 -0.01930 -0.00013 -3.12155 D42 0.04780 -0.00006 -0.00380 -0.00644 -0.01028 0.03752 D43 -0.02482 -0.00007 0.01122 -0.00679 0.00443 -0.02039 D44 -3.13878 0.00002 -0.01175 0.00606 -0.00572 3.13868 D45 3.11829 0.00015 -0.01938 0.01949 0.00011 3.11840 D46 -0.03786 0.00006 0.00269 0.00619 0.00886 -0.02900 D47 0.02069 0.00007 -0.01160 0.00724 -0.00436 0.01633 D48 -3.13546 -0.00002 0.01048 -0.00606 0.00439 -3.13107 D49 0.01716 0.00003 -0.00663 0.00405 -0.00257 0.01459 D50 -3.12812 0.00008 -0.01484 0.01019 -0.00464 -3.13276 D51 3.13111 -0.00004 0.01639 -0.00869 0.00767 3.13878 D52 -0.01417 0.00001 0.00819 -0.00256 0.00560 -0.00856 D53 -0.00538 -0.00001 0.00243 -0.00178 0.00064 -0.00475 D54 3.13546 0.00003 -0.00411 0.00388 -0.00023 3.13523 D55 3.13991 -0.00006 0.01067 -0.00794 0.00272 -3.14055 D56 -0.00243 -0.00001 0.00413 -0.00227 0.00185 -0.00057 D57 0.00122 0.00001 -0.00278 0.00223 -0.00055 0.00067 D58 -3.13455 0.00005 -0.01008 0.00734 -0.00274 -3.13729 D59 -3.13962 -0.00003 0.00375 -0.00344 0.00032 -3.13931 D60 0.00779 0.00001 -0.00354 0.00168 -0.00188 0.00592 D61 -0.00890 -0.00004 0.00735 -0.00495 0.00242 -0.00648 D62 -3.13593 0.00005 -0.01465 0.00835 -0.00633 3.14093 D63 3.12690 -0.00008 0.01463 -0.01003 0.00460 3.13150 D64 -0.00013 0.00001 -0.00738 0.00326 -0.00414 -0.00428 Item Value Threshold Converged? Maximum Force 0.004704 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.380004 0.001800 NO RMS Displacement 0.080152 0.001200 NO Predicted change in Energy=-2.813414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069092 0.045236 0.096181 2 6 0 -0.032849 0.003369 1.576654 3 6 0 0.974579 -0.024918 2.539225 4 6 0 2.377372 -0.151576 2.273828 5 6 0 3.272804 -0.161502 3.321725 6 6 0 2.811026 -0.059662 4.647060 7 6 0 1.443811 0.054768 4.937926 8 6 0 0.532547 0.073105 3.901582 9 1 0 -0.528835 0.165904 4.103244 10 1 0 1.108148 0.130491 5.965514 11 1 0 3.529112 -0.074192 5.460687 12 1 0 4.334692 -0.254597 3.125649 13 1 0 2.732823 -0.249337 1.257905 14 1 0 -1.042900 0.083792 1.975515 15 6 0 -0.310571 1.526419 -0.208664 16 6 0 0.714442 2.473436 -0.061155 17 6 0 0.459432 3.817431 -0.322689 18 6 0 -0.818937 4.225949 -0.714456 19 6 0 -1.843390 3.285117 -0.850187 20 6 0 -1.594942 1.937363 -0.594960 21 1 0 -2.390204 1.206231 -0.699564 22 1 0 -2.836209 3.598206 -1.158070 23 1 0 -1.016379 5.275288 -0.911978 24 1 0 1.257312 4.545580 -0.215314 25 1 0 1.709228 2.161323 0.240102 26 35 0 1.461166 -0.702530 -0.902149 27 1 0 -0.921447 -0.539799 -0.245235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481509 0.000000 3 C 2.657562 1.393647 0.000000 4 C 3.281169 2.513806 1.433285 0.000000 5 C 4.649209 3.741629 2.431624 1.378399 0.000000 6 C 5.386705 4.185569 2.795839 2.414277 1.407169 7 C 5.072619 3.671691 2.445464 2.830465 2.450325 8 C 3.852768 2.393705 1.435625 2.470515 2.810744 9 H 4.035156 2.579937 2.177803 3.448709 3.894923 10 H 5.986838 4.536532 3.432412 3.913954 3.429375 11 H 6.460593 5.270606 3.881109 3.389479 2.156033 12 H 5.353587 4.641266 3.418626 2.137128 1.083845 13 H 3.047476 2.795426 2.187136 1.080741 2.135098 14 H 2.117000 1.088927 2.097573 3.441315 4.527444 15 C 1.531387 2.363086 3.407221 4.025354 5.305969 16 C 2.556332 3.056483 3.615441 3.886923 4.993194 17 C 3.832003 4.289163 4.818670 5.115996 6.085123 18 C 4.324091 4.867988 5.645619 6.189423 7.230687 19 C 3.813210 4.465141 5.512295 6.275760 7.447111 20 C 2.527061 3.300966 4.502899 5.326621 6.590949 21 H 2.714531 3.490726 4.829829 5.780526 7.078920 22 H 4.674792 5.316051 6.427995 7.281498 8.457187 23 H 5.409915 5.912170 6.630754 7.149669 8.116650 24 H 4.702072 5.050480 5.343863 5.432646 6.223301 25 H 2.767844 3.078631 3.256582 3.151501 4.163734 26 Br 1.974210 2.979067 3.541042 3.351091 4.627726 27 H 1.088733 2.098552 3.407820 4.168765 5.518881 6 7 8 9 10 6 C 0.000000 7 C 1.402489 0.000000 8 C 2.401007 1.380126 0.000000 9 H 3.391355 2.144849 1.084348 0.000000 10 H 2.162007 1.083670 2.143461 2.479720 0.000000 11 H 1.085287 2.153692 3.381110 4.285700 2.481494 12 H 2.162001 3.425967 3.894325 4.978595 4.315520 13 H 3.395359 3.911085 3.454593 4.348194 4.994539 14 H 4.691533 3.867874 2.488349 2.190488 4.533131 15 C 5.986492 5.633028 4.440393 4.526720 6.487053 16 C 5.742781 5.601138 4.636589 4.920636 6.478050 17 C 6.727575 6.542225 5.645333 5.822303 7.318187 18 C 7.764596 7.380258 6.354560 6.307009 8.068980 19 C 7.941716 7.398858 6.208172 5.999502 8.069511 20 C 7.132983 6.587186 5.312302 5.133009 7.321974 21 H 7.565822 6.914248 5.567494 5.254897 7.603877 22 H 8.886551 8.248375 7.026729 6.692242 8.850336 23 H 8.603117 8.217527 7.254808 7.176069 8.847737 24 H 6.874952 6.837986 6.121858 6.404829 7.597229 25 H 5.056482 5.155344 4.376262 4.890244 6.104581 26 Br 5.747097 5.888996 4.953763 5.456028 6.927000 27 H 6.172231 5.728273 4.436873 4.422831 6.568253 11 12 13 14 15 11 H 0.000000 12 H 2.476673 0.000000 13 H 4.281136 2.460585 0.000000 14 H 5.751059 5.509611 3.857723 0.000000 15 C 7.031833 5.989002 3.816594 2.718109 0.000000 16 C 6.701008 5.541128 3.636932 3.598148 1.403300 17 C 7.616765 6.594703 4.919877 4.634523 2.419637 18 C 8.690750 7.834641 6.044286 4.944044 2.793157 19 C 8.942922 8.155093 6.154522 4.344405 2.419525 20 C 8.183712 7.335406 5.190792 3.216803 1.402750 21 H 8.638662 7.873405 5.674132 3.198616 2.160642 22 H 9.889983 9.198705 7.187117 5.038493 3.401841 23 H 9.480996 8.689996 7.020427 5.940534 3.879025 24 H 7.662921 6.608631 5.228646 5.477067 3.402005 25 H 5.963557 4.588694 2.809795 3.860311 2.164275 26 Br 6.719888 4.967993 2.547220 3.894817 2.930561 27 H 7.251332 6.250696 3.962006 2.309838 2.154939 16 17 18 19 20 16 C 0.000000 17 C 1.392751 0.000000 18 C 2.418544 1.398068 0.000000 19 C 2.797124 2.421693 1.397530 0.000000 20 C 2.430138 2.798077 2.419522 1.394025 0.000000 21 H 3.413532 3.883404 3.404086 2.154869 1.085329 22 H 3.882712 3.406929 2.158759 1.085590 2.148543 23 H 3.401473 2.156531 1.085869 2.156049 3.402496 24 H 2.147617 1.085516 2.159194 3.406785 3.883591 25 H 1.085252 2.149749 3.400807 3.882363 3.415410 26 Br 3.369217 4.665757 5.433599 5.179200 4.050086 27 H 3.433599 4.571464 4.789889 3.980695 2.590799 21 22 23 24 25 21 H 0.000000 22 H 2.476024 0.000000 23 H 4.299970 2.486955 0.000000 24 H 4.968916 4.306184 2.487466 0.000000 25 H 4.312832 4.967949 4.295696 2.469072 0.000000 26 Br 4.303192 6.085167 6.470906 5.296787 3.093206 27 H 2.326432 4.650019 5.853956 5.532538 3.801587 26 27 26 Br 0.000000 27 H 2.476865 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660395 0.650204 -0.949749 2 6 0 0.507388 -0.228219 -1.193727 3 6 0 1.714516 -0.470070 -0.540579 4 6 0 2.207242 0.253052 0.594595 5 6 0 3.420315 -0.092243 1.150661 6 6 0 4.177396 -1.142370 0.599134 7 6 0 3.725908 -1.860778 -0.517568 8 6 0 2.510631 -1.533911 -1.084143 9 1 0 2.139865 -2.079424 -1.944816 10 1 0 4.324556 -2.665221 -0.928460 11 1 0 5.132772 -1.398010 1.046071 12 1 0 3.795719 0.450177 2.010645 13 1 0 1.636572 1.072469 1.007990 14 1 0 0.316419 -0.870391 -2.052160 15 6 0 -1.679495 -0.290581 -0.300514 16 6 0 -1.532917 -0.711099 1.030250 17 6 0 -2.462421 -1.586105 1.587154 18 6 0 -3.529805 -2.058956 0.817934 19 6 0 -3.669943 -1.649955 -0.511039 20 6 0 -2.746531 -0.770556 -1.074312 21 1 0 -2.854378 -0.452975 -2.106519 22 1 0 -4.499770 -2.011971 -1.110070 23 1 0 -4.249666 -2.745720 1.252981 24 1 0 -2.349902 -1.902420 2.619446 25 1 0 -0.707708 -0.344999 1.632555 26 35 0 -0.386680 2.311589 0.080973 27 1 0 -1.041998 0.992382 -1.910287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5940998 0.3276850 0.2482120 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1210.9984355010 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515394/Gau-26813.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999962 -0.004478 0.002174 0.007194 Ang= -1.00 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14639043. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 153. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1377 168. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 153. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1416 176. Error on total polarization charges = 0.00913 SCF Done: E(RB3LYP) = -3112.21297616 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0068 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 0.000275862 0.002821409 -0.000291316 2 6 0.000964436 -0.000214640 -0.001089944 3 6 -0.001190775 -0.000609676 -0.000565375 4 6 0.001349401 0.000428475 0.000641321 5 6 -0.000285685 0.000156508 0.000260604 6 6 0.000453121 -0.000085719 -0.000198628 7 6 -0.000989173 0.000080673 -0.000113502 8 6 0.001452091 0.000024657 0.000970305 9 1 -0.000462497 0.000096515 0.000216723 10 1 0.000019816 -0.000027231 0.000355959 11 1 0.000237557 -0.000018401 0.000293620 12 1 0.000317832 -0.000038390 0.000089116 13 1 -0.000259500 -0.000072585 0.000376199 14 1 -0.000675988 0.000283960 0.000313077 15 6 -0.000037657 -0.002161193 -0.000155377 16 6 0.000103823 0.000558014 0.000721325 17 6 0.000351986 -0.000357206 0.000125495 18 6 0.000087807 -0.000099627 0.000022793 19 6 -0.000505041 -0.000514263 -0.000109843 20 6 0.000134312 0.000736021 0.000533964 21 1 -0.000457067 -0.000244913 -0.000301026 22 1 -0.000002716 0.000022472 -0.000154090 23 1 -0.000006855 -0.000023340 -0.000023852 24 1 0.000020824 0.000028519 -0.000139598 25 1 0.000186088 -0.000072210 -0.000173499 26 35 -0.000462331 -0.000338822 -0.001249971 27 1 -0.000619671 -0.000359011 -0.000354483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002821409 RMS 0.000618563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004277411 RMS 0.000692747 Search for a local minimum. Step number 3 out of a maximum of 147 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= -2.16D-04 DEPred=-2.81D-04 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 7.1735D-01 5.5484D-01 Trust test= 7.69D-01 RLast= 1.85D-01 DXMaxT set to 5.55D-01 ITU= 1 1 0 Eigenvalues --- 0.00260 0.01090 0.01365 0.01460 0.01568 Eigenvalues --- 0.01794 0.01894 0.01957 0.02007 0.02028 Eigenvalues --- 0.02031 0.02089 0.02100 0.02117 0.02128 Eigenvalues --- 0.02134 0.02139 0.02161 0.02165 0.02198 Eigenvalues --- 0.02219 0.02476 0.04550 0.07289 0.09513 Eigenvalues --- 0.12138 0.15955 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16198 0.17125 0.18701 0.21999 Eigenvalues --- 0.22000 0.22004 0.22128 0.23428 0.23519 Eigenvalues --- 0.24829 0.24981 0.30225 0.32105 0.34742 Eigenvalues --- 0.34953 0.35166 0.35210 0.35253 0.35310 Eigenvalues --- 0.35346 0.35349 0.35350 0.35387 0.35417 Eigenvalues --- 0.36094 0.36936 0.39152 0.39818 0.41204 Eigenvalues --- 0.41923 0.43691 0.43888 0.45019 0.45393 Eigenvalues --- 0.46211 0.46492 0.47145 0.48678 0.49823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.74589140D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19334 0.23386 -0.42720 Iteration 1 RMS(Cart)= 0.02610081 RMS(Int)= 0.00017961 Iteration 2 RMS(Cart)= 0.00035400 RMS(Int)= 0.00004815 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79965 0.00159 0.00118 0.00255 0.00373 2.80337 R2 2.89390 -0.00211 -0.00007 -0.00590 -0.00598 2.88793 R3 3.73072 0.00040 0.00890 -0.00071 0.00819 3.73891 R4 2.05741 0.00079 -0.00105 0.00211 0.00107 2.05847 R5 2.63361 0.00207 -0.00527 0.00490 -0.00037 2.63324 R6 2.05777 0.00076 -0.00124 0.00238 0.00114 2.05891 R7 2.70852 0.00117 0.00079 0.00185 0.00264 2.71116 R8 2.71294 0.00134 0.00038 0.00279 0.00317 2.71611 R9 2.60480 0.00056 -0.00155 0.00146 -0.00008 2.60472 R10 2.04231 -0.00043 -0.00058 -0.00022 -0.00080 2.04151 R11 2.65916 -0.00010 0.00062 -0.00008 0.00054 2.65970 R12 2.04817 0.00030 -0.00071 0.00094 0.00023 2.04840 R13 2.65032 0.00028 -0.00056 0.00064 0.00007 2.65039 R14 2.05090 0.00038 -0.00072 0.00116 0.00043 2.05133 R15 2.60806 -0.00021 -0.00039 -0.00009 -0.00047 2.60759 R16 2.04784 0.00033 -0.00073 0.00106 0.00033 2.04817 R17 2.04912 0.00050 -0.00115 0.00151 0.00036 2.04948 R18 2.65185 0.00034 -0.00180 0.00132 -0.00048 2.65138 R19 2.65081 0.00035 -0.00249 0.00158 -0.00091 2.64990 R20 2.63192 -0.00039 0.00134 -0.00124 0.00010 2.63202 R21 2.05083 0.00014 -0.00008 0.00034 0.00025 2.05108 R22 2.64197 0.00030 -0.00054 0.00078 0.00024 2.64221 R23 2.05133 0.00002 0.00004 0.00004 0.00009 2.05142 R24 2.64095 0.00029 -0.00101 0.00080 -0.00021 2.64074 R25 2.05199 -0.00002 0.00008 -0.00010 -0.00002 2.05198 R26 2.63433 -0.00046 0.00176 -0.00143 0.00034 2.63466 R27 2.05147 0.00005 0.00005 0.00013 0.00018 2.05165 R28 2.05097 0.00053 -0.00101 0.00155 0.00054 2.05151 A1 1.80299 -0.00042 0.02402 -0.00554 0.01835 1.82134 A2 2.06652 0.00191 -0.00621 0.01040 0.00402 2.07054 A3 1.89372 -0.00038 -0.00514 -0.00142 -0.00687 1.88685 A4 1.96916 -0.00041 -0.00731 0.00390 -0.00352 1.96564 A5 1.91119 -0.00009 0.00022 -0.00509 -0.00493 1.90627 A6 1.81803 -0.00069 -0.00503 -0.00327 -0.00857 1.80946 A7 2.35811 0.00428 -0.00212 0.01217 0.01004 2.36815 A8 1.91905 -0.00209 -0.00057 -0.00560 -0.00617 1.91287 A9 2.00316 -0.00219 0.00256 -0.00687 -0.00431 1.99885 A10 2.19124 0.00234 0.00135 0.00471 0.00602 2.19726 A11 2.01692 -0.00085 -0.00309 0.00018 -0.00295 2.01397 A12 2.07499 -0.00150 0.00183 -0.00485 -0.00304 2.07196 A13 2.08940 0.00041 -0.00089 0.00165 0.00077 2.09016 A14 2.09897 -0.00032 0.00252 -0.00258 -0.00008 2.09889 A15 2.09477 -0.00009 -0.00156 0.00088 -0.00069 2.09408 A16 2.09707 0.00034 -0.00064 0.00129 0.00065 2.09772 A17 2.09387 -0.00002 0.00032 0.00012 0.00044 2.09431 A18 2.09222 -0.00032 0.00032 -0.00142 -0.00110 2.09112 A19 2.11899 -0.00021 0.00136 -0.00129 0.00006 2.11905 A20 2.08058 0.00012 -0.00101 0.00091 -0.00010 2.08049 A21 2.08360 0.00008 -0.00035 0.00039 0.00004 2.08365 A22 2.08176 -0.00005 -0.00006 -0.00058 -0.00064 2.08113 A23 2.09939 -0.00010 0.00023 -0.00048 -0.00025 2.09914 A24 2.10203 0.00016 -0.00017 0.00105 0.00088 2.10291 A25 2.10409 0.00101 -0.00162 0.00381 0.00220 2.10629 A26 2.07568 -0.00038 -0.00069 -0.00068 -0.00137 2.07431 A27 2.10340 -0.00064 0.00230 -0.00312 -0.00082 2.10258 A28 2.11370 -0.00020 -0.00014 -0.00043 -0.00058 2.11311 A29 2.07436 -0.00002 0.00010 -0.00021 -0.00012 2.07424 A30 2.09443 0.00022 -0.00003 0.00080 0.00079 2.09522 A31 2.09179 -0.00022 0.00055 -0.00103 -0.00053 2.09127 A32 2.09976 0.00011 0.00112 0.00041 0.00146 2.10122 A33 2.09150 0.00011 -0.00132 0.00039 -0.00100 2.09050 A34 2.09672 -0.00006 0.00021 -0.00029 -0.00007 2.09665 A35 2.08765 0.00007 -0.00072 0.00048 -0.00025 2.08740 A36 2.09880 -0.00001 0.00051 -0.00017 0.00034 2.09913 A37 2.09530 0.00031 -0.00140 0.00166 0.00026 2.09556 A38 2.09394 -0.00014 0.00055 -0.00067 -0.00013 2.09381 A39 2.09394 -0.00017 0.00086 -0.00098 -0.00012 2.09382 A40 2.09721 -0.00026 0.00098 -0.00136 -0.00038 2.09683 A41 2.09878 0.00010 0.00021 0.00035 0.00054 2.09932 A42 2.08719 0.00016 -0.00116 0.00100 -0.00017 2.08702 A43 2.09074 0.00000 -0.00017 0.00008 -0.00013 2.09062 A44 2.09450 0.00019 -0.00083 0.00134 0.00045 2.09495 A45 2.09792 -0.00020 0.00120 -0.00150 -0.00036 2.09757 D1 -1.72882 -0.00008 0.01060 -0.00353 0.00702 -1.72180 D2 1.32418 -0.00025 0.00875 -0.00866 0.00005 1.32423 D3 0.46197 0.00031 0.01673 0.00404 0.02071 0.48268 D4 -2.76822 0.00015 0.01488 -0.00109 0.01373 -2.75448 D5 2.52697 0.00038 0.00098 0.00558 0.00666 2.53363 D6 -0.70321 0.00022 -0.00087 0.00045 -0.00032 -0.70353 D7 1.30021 0.00078 -0.03180 0.00464 -0.02725 1.27296 D8 -1.80141 0.00075 -0.02956 -0.00013 -0.02977 -1.83118 D9 -0.95192 -0.00106 -0.03679 -0.00694 -0.04371 -0.99563 D10 2.22965 -0.00109 -0.03455 -0.01171 -0.04623 2.18342 D11 -2.96803 0.00010 -0.02609 -0.00198 -0.02801 -2.99604 D12 0.21354 0.00007 -0.02385 -0.00674 -0.03053 0.18301 D13 -0.11394 0.00015 0.01418 -0.00125 0.01292 -0.10102 D14 3.03640 -0.00002 0.00869 -0.00593 0.00276 3.03916 D15 3.11938 0.00030 0.01621 0.00396 0.02017 3.13955 D16 -0.01347 0.00012 0.01073 -0.00072 0.01001 -0.00346 D17 3.13763 -0.00010 -0.00665 -0.00263 -0.00932 3.12831 D18 -0.01504 -0.00016 -0.00230 -0.00746 -0.00979 -0.02483 D19 -0.01298 0.00008 -0.00107 0.00222 0.00115 -0.01183 D20 3.11753 0.00003 0.00327 -0.00261 0.00068 3.11821 D21 3.14101 0.00007 0.00567 0.00094 0.00657 -3.13561 D22 -0.00491 0.00009 0.00504 0.00190 0.00690 0.00199 D23 0.00755 -0.00011 0.00058 -0.00346 -0.00287 0.00468 D24 -3.13837 -0.00009 -0.00006 -0.00250 -0.00254 -3.14091 D25 0.00980 0.00000 0.00107 0.00022 0.00127 0.01107 D26 -3.13894 -0.00004 0.00263 -0.00259 0.00003 -3.13891 D27 -3.12074 0.00006 -0.00332 0.00506 0.00174 -3.11900 D28 0.01371 0.00002 -0.00177 0.00226 0.00049 0.01420 D29 -0.00104 -0.00005 -0.00060 -0.00148 -0.00208 -0.00312 D30 3.13614 -0.00003 0.00025 -0.00159 -0.00134 3.13480 D31 -3.13549 -0.00000 -0.00215 0.00132 -0.00084 -3.13633 D32 0.00169 0.00001 -0.00130 0.00120 -0.00010 0.00159 D33 -0.00448 0.00002 0.00010 0.00025 0.00036 -0.00413 D34 3.13988 0.00002 0.00081 0.00033 0.00114 3.14102 D35 3.14153 0.00000 -0.00075 0.00036 -0.00039 3.14114 D36 0.00270 0.00000 -0.00004 0.00044 0.00040 0.00310 D37 0.00105 0.00006 -0.00010 0.00222 0.00211 0.00316 D38 -3.13615 0.00004 0.00055 0.00124 0.00177 -3.13438 D39 3.13987 0.00006 -0.00082 0.00214 0.00132 3.14118 D40 0.00267 0.00004 -0.00017 0.00115 0.00098 0.00365 D41 -3.12155 -0.00020 0.00756 -0.01361 -0.00605 -3.12760 D42 0.03752 0.00006 -0.00349 0.00184 -0.00168 0.03585 D43 -0.02039 -0.00017 0.00530 -0.00881 -0.00351 -0.02391 D44 3.13868 0.00008 -0.00576 0.00664 0.00086 3.13954 D45 3.11840 0.00021 -0.00765 0.01403 0.00638 3.12477 D46 -0.02900 -0.00006 0.00278 -0.00150 0.00126 -0.02774 D47 0.01633 0.00018 -0.00543 0.00934 0.00391 0.02024 D48 -3.13107 -0.00008 0.00500 -0.00618 -0.00120 -3.13227 D49 0.01459 0.00007 -0.00312 0.00436 0.00124 0.01583 D50 -3.13276 0.00018 -0.00677 0.01055 0.00379 -3.12896 D51 3.13878 -0.00018 0.00797 -0.01102 -0.00307 3.13570 D52 -0.00856 -0.00007 0.00433 -0.00483 -0.00053 -0.00909 D53 -0.00475 0.00001 0.00108 -0.00046 0.00061 -0.00413 D54 3.13523 0.00007 -0.00167 0.00369 0.00202 3.13725 D55 -3.14055 -0.00010 0.00475 -0.00669 -0.00195 3.14068 D56 -0.00057 -0.00004 0.00199 -0.00254 -0.00055 -0.00112 D57 0.00067 -0.00000 -0.00121 0.00099 -0.00022 0.00046 D58 -3.13729 0.00010 -0.00452 0.00656 0.00203 -3.13526 D59 -3.13931 -0.00006 0.00155 -0.00316 -0.00162 -3.14093 D60 0.00592 0.00004 -0.00177 0.00240 0.00063 0.00655 D61 -0.00648 -0.00009 0.00338 -0.00542 -0.00204 -0.00852 D62 3.14093 0.00017 -0.00703 0.01012 0.00308 -3.13918 D63 3.13150 -0.00019 0.00668 -0.01095 -0.00427 3.12723 D64 -0.00428 0.00007 -0.00372 0.00459 0.00085 -0.00342 Item Value Threshold Converged? Maximum Force 0.004277 0.000450 NO RMS Force 0.000693 0.000300 NO Maximum Displacement 0.108207 0.001800 NO RMS Displacement 0.026072 0.001200 NO Predicted change in Energy=-1.316834D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087155 0.058921 0.109764 2 6 0 -0.028497 0.003179 1.591037 3 6 0 0.983631 -0.034237 2.548067 4 6 0 2.389185 -0.143552 2.282017 5 6 0 3.284989 -0.153518 3.329538 6 6 0 2.823265 -0.070319 4.656495 7 6 0 1.455236 0.027790 4.949660 8 6 0 0.543705 0.047936 3.913919 9 1 0 -0.518375 0.129984 4.117572 10 1 0 1.120043 0.090322 5.978475 11 1 0 3.542416 -0.085938 5.469468 12 1 0 4.347955 -0.233445 3.132821 13 1 0 2.745858 -0.228649 1.265831 14 1 0 -1.034823 0.087270 2.000075 15 6 0 -0.322566 1.535776 -0.204804 16 6 0 0.701487 2.481865 -0.047412 17 6 0 0.453432 3.823835 -0.325781 18 6 0 -0.817577 4.230818 -0.742742 19 6 0 -1.841677 3.290905 -0.886133 20 6 0 -1.599930 1.945138 -0.613600 21 1 0 -2.394418 1.214041 -0.726928 22 1 0 -2.828309 3.602185 -1.215330 23 1 0 -1.009125 5.278328 -0.955163 24 1 0 1.251639 4.551047 -0.214097 25 1 0 1.691724 2.171426 0.270582 26 35 0 1.411174 -0.710846 -0.928074 27 1 0 -0.950552 -0.519367 -0.216881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483482 0.000000 3 C 2.664692 1.393452 0.000000 4 C 3.300294 2.518763 1.434683 0.000000 5 C 4.667272 3.745147 2.433346 1.378356 0.000000 6 C 5.400001 4.187479 2.798397 2.414940 1.407453 7 C 5.079817 3.671841 2.448246 2.831597 2.450646 8 C 3.856125 2.392739 1.437303 2.470946 2.810111 9 H 4.031566 2.576711 2.178609 3.449347 3.894476 10 H 5.991668 4.536116 3.435378 3.915255 3.429768 11 H 6.474658 5.272721 3.883895 3.390148 2.156417 12 H 5.375366 4.646119 3.420570 2.137458 1.083967 13 H 3.073296 2.802953 2.188006 1.080319 2.134290 14 H 2.114747 1.089530 2.095046 3.443342 4.526171 15 C 1.528225 2.379154 3.427738 4.044504 5.325386 16 C 2.552904 3.059621 3.625864 3.894532 5.002351 17 C 3.828382 4.301612 4.839921 5.127174 6.099050 18 C 4.320301 4.893067 5.680182 6.210282 7.255130 19 C 3.809970 4.498126 5.552717 6.303401 7.477876 20 C 2.523798 3.331821 4.537494 5.353528 6.619299 21 H 2.712529 3.526575 4.867751 5.812027 7.112017 22 H 4.671672 5.354203 6.474381 7.313291 8.493147 23 H 5.406136 5.939021 6.668362 7.171097 8.142667 24 H 4.698558 5.057703 5.359684 5.437266 6.230954 25 H 2.766397 3.066604 3.248582 3.145067 4.159455 26 Br 1.978544 2.988043 3.567093 3.403382 4.684983 27 H 1.089297 2.095663 3.409010 4.188027 5.536311 6 7 8 9 10 6 C 0.000000 7 C 1.402525 0.000000 8 C 2.400375 1.379875 0.000000 9 H 3.390740 2.144284 1.084537 0.000000 10 H 2.162036 1.083847 2.143911 2.479708 0.000000 11 H 1.085517 2.153939 3.380817 4.285355 2.481541 12 H 2.161683 3.425927 3.893791 4.978251 4.315320 13 H 3.395242 3.911786 3.455192 4.349283 4.995401 14 H 4.686816 3.860568 2.481148 2.179985 4.524503 15 C 6.008995 5.657128 4.464076 4.549453 6.511789 16 C 5.756938 5.617950 4.651995 4.936244 6.496613 17 C 6.753045 6.576006 5.678083 5.859379 7.357114 18 C 7.804311 7.431996 6.405785 6.366240 8.128520 19 C 7.986253 7.454799 6.264774 6.064619 8.132549 20 C 7.169423 6.630244 5.356583 5.181557 7.368450 21 H 7.606250 6.960652 5.615142 5.306966 7.653535 22 H 8.939011 8.314575 7.093121 6.769920 8.926001 23 H 8.647887 8.276966 7.312745 7.244233 8.917629 24 H 6.895629 6.867728 6.149772 6.437554 7.633042 25 H 5.053913 5.152172 4.370477 4.883785 6.102283 26 Br 5.795834 5.924128 4.977264 5.467056 6.958955 27 H 6.180059 5.725412 4.429237 4.404079 6.560603 11 12 13 14 15 11 H 0.000000 12 H 2.475999 0.000000 13 H 4.280822 2.460161 0.000000 14 H 5.746112 5.510016 3.864255 0.000000 15 C 7.054460 6.006967 3.832909 2.732576 0.000000 16 C 6.715687 5.548290 3.640185 3.597369 1.403047 17 C 7.642843 6.602330 4.920475 4.646119 2.419095 18 C 8.731292 7.850627 6.051386 4.973854 2.792429 19 C 8.988058 8.178299 6.169577 4.386853 2.419170 20 C 8.220262 7.359296 5.209941 3.256120 1.402266 21 H 8.679358 7.902688 5.698673 3.248792 2.160717 22 H 9.943586 9.225901 7.204359 5.090191 3.401464 23 H 9.527211 8.705720 7.025632 5.973372 3.878285 24 H 7.684542 6.609115 5.221912 5.482314 3.401480 25 H 5.962312 4.585998 2.803940 3.843034 2.165042 26 Br 6.772094 5.034230 2.612875 3.897942 2.928530 27 H 7.260109 6.275064 3.993294 2.300001 2.148982 16 17 18 19 20 16 C 0.000000 17 C 1.392804 0.000000 18 C 2.418651 1.398197 0.000000 19 C 2.797442 2.421886 1.397419 0.000000 20 C 2.430054 2.797970 2.419315 1.394203 0.000000 21 H 3.413759 3.883580 3.404060 2.155048 1.085614 22 H 3.883118 3.407382 2.159066 1.085684 2.148673 23 H 3.401531 2.156559 1.085860 2.155866 3.402333 24 H 2.147548 1.085562 2.159552 3.407080 3.883530 25 H 1.085386 2.149296 3.400663 3.882801 3.415841 26 Br 3.387127 4.673688 5.424179 5.157209 4.027392 27 H 3.430065 4.565789 4.781053 3.969908 2.579315 21 22 23 24 25 21 H 0.000000 22 H 2.475890 0.000000 23 H 4.299949 2.487282 0.000000 24 H 4.969138 4.306830 2.487805 0.000000 25 H 4.313719 4.968471 4.295332 2.468032 0.000000 26 Br 4.269447 6.054582 6.459782 5.312507 3.134163 27 H 2.312920 4.637894 5.844806 5.527997 3.802579 26 27 26 Br 0.000000 27 H 2.473905 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660234 0.635456 -0.938886 2 6 0 0.531017 -0.213312 -1.186338 3 6 0 1.742095 -0.445373 -0.537380 4 6 0 2.222674 0.251398 0.621011 5 6 0 3.438356 -0.093563 1.171451 6 6 0 4.212771 -1.116313 0.592497 7 6 0 3.775085 -1.809482 -0.545494 8 6 0 2.556758 -1.484170 -1.105767 9 1 0 2.195881 -2.011876 -1.981846 10 1 0 4.386706 -2.593641 -0.976468 11 1 0 5.170634 -1.370608 1.035420 12 1 0 3.804013 0.428651 2.048133 13 1 0 1.640665 1.051033 1.055683 14 1 0 0.352450 -0.850336 -2.052011 15 6 0 -1.674867 -0.312444 -0.300548 16 6 0 -1.517167 -0.759428 1.020012 17 6 0 -2.448834 -1.636383 1.570330 18 6 0 -3.528249 -2.085523 0.803459 19 6 0 -3.677985 -1.651587 -0.516411 20 6 0 -2.751949 -0.770361 -1.072918 21 1 0 -2.868852 -0.431054 -2.097498 22 1 0 -4.518049 -1.993501 -1.113150 23 1 0 -4.250802 -2.772364 1.233874 24 1 0 -2.329761 -1.970678 2.596251 25 1 0 -0.684471 -0.410087 1.622208 26 35 0 -0.433540 2.311369 0.088033 27 1 0 -1.041346 0.973066 -1.901872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5949285 0.3237354 0.2461887 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1208.1044628133 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515394/Gau-26813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.004583 0.000362 -0.005171 Ang= -0.79 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14612547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 157. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 935 252. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 157. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2189 2112. Error on total polarization charges = 0.00914 SCF Done: E(RB3LYP) = -3112.21302590 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0069 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 0.000248525 0.001071874 -0.000692491 2 6 0.000578518 0.000643336 -0.001381698 3 6 -0.000566072 -0.000219306 0.000050243 4 6 0.000185496 -0.000045321 0.000132823 5 6 -0.000240363 0.000077308 0.000067655 6 6 0.000379827 -0.000030127 -0.000166673 7 6 -0.000730457 0.000049315 -0.000129800 8 6 0.001103254 0.000015516 0.000345821 9 1 -0.000335401 0.000124121 0.000268898 10 1 -0.000019702 -0.000030683 0.000191297 11 1 0.000149287 -0.000017169 0.000143210 12 1 0.000207824 0.000006200 0.000006676 13 1 -0.000400395 -0.000201992 -0.000875511 14 1 -0.000393073 -0.000150298 0.000151938 15 6 -0.000006809 -0.001857928 0.000824708 16 6 0.000259683 0.000839890 0.000286262 17 6 0.000316541 -0.000323852 0.000086007 18 6 0.000184102 0.000002934 0.000023183 19 6 -0.000508131 -0.000632367 -0.000090439 20 6 -0.000107902 0.000924177 -0.000000278 21 1 -0.000286517 -0.000150761 -0.000178654 22 1 0.000039423 0.000071595 -0.000034612 23 1 -0.000005360 0.000004125 0.000002017 24 1 -0.000064004 0.000075599 -0.000056639 25 1 0.000058542 -0.000160930 -0.000016846 26 35 0.000339417 0.000211111 0.001054968 27 1 -0.000386253 -0.000296365 -0.000012065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857928 RMS 0.000456226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002625793 RMS 0.000514670 Search for a local minimum. Step number 4 out of a maximum of 147 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= -4.97D-05 DEPred=-1.32D-04 R= 3.78D-01 Trust test= 3.78D-01 RLast= 1.01D-01 DXMaxT set to 5.55D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00203 0.01151 0.01365 0.01495 0.01634 Eigenvalues --- 0.01810 0.01952 0.01997 0.02013 0.02028 Eigenvalues --- 0.02064 0.02093 0.02100 0.02120 0.02128 Eigenvalues --- 0.02134 0.02139 0.02161 0.02165 0.02199 Eigenvalues --- 0.02219 0.02469 0.05287 0.07362 0.09672 Eigenvalues --- 0.12466 0.15957 0.15995 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16068 0.16212 0.17116 0.18955 0.21998 Eigenvalues --- 0.22002 0.22005 0.22120 0.23450 0.23528 Eigenvalues --- 0.24722 0.25068 0.30257 0.33596 0.34768 Eigenvalues --- 0.34952 0.35187 0.35236 0.35308 0.35338 Eigenvalues --- 0.35346 0.35349 0.35361 0.35406 0.35643 Eigenvalues --- 0.35956 0.38582 0.39559 0.41155 0.41924 Eigenvalues --- 0.43128 0.43891 0.44479 0.45018 0.45986 Eigenvalues --- 0.46214 0.46842 0.48078 0.49170 0.62335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.19160846D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.76870 0.41281 -0.12090 -0.06062 Iteration 1 RMS(Cart)= 0.01701895 RMS(Int)= 0.00007625 Iteration 2 RMS(Cart)= 0.00012213 RMS(Int)= 0.00001993 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80337 -0.00119 -0.00036 -0.00085 -0.00122 2.80216 R2 2.88793 -0.00132 0.00069 -0.00260 -0.00191 2.88602 R3 3.73891 -0.00038 0.00280 -0.00548 -0.00268 3.73623 R4 2.05847 0.00047 -0.00061 0.00142 0.00081 2.05928 R5 2.63324 -0.00017 -0.00246 0.00354 0.00107 2.63432 R6 2.05891 0.00041 -0.00057 0.00117 0.00060 2.05951 R7 2.71116 -0.00017 -0.00014 -0.00002 -0.00016 2.71100 R8 2.71611 0.00037 -0.00014 0.00031 0.00018 2.71628 R9 2.60472 0.00008 -0.00065 0.00098 0.00033 2.60505 R10 2.04151 0.00071 0.00014 0.00045 0.00059 2.04210 R11 2.65970 0.00011 0.00036 -0.00057 -0.00021 2.65949 R12 2.04840 0.00020 -0.00031 0.00066 0.00035 2.04875 R13 2.65039 0.00058 -0.00025 0.00092 0.00067 2.65106 R14 2.05133 0.00021 -0.00034 0.00068 0.00034 2.05167 R15 2.60759 -0.00017 -0.00002 -0.00017 -0.00019 2.60740 R16 2.04817 0.00019 -0.00032 0.00063 0.00031 2.04849 R17 2.04948 0.00039 -0.00055 0.00124 0.00070 2.05017 R18 2.65138 0.00055 -0.00065 0.00144 0.00079 2.65217 R19 2.64990 0.00060 -0.00088 0.00182 0.00094 2.65084 R20 2.63202 -0.00033 0.00049 -0.00093 -0.00044 2.63157 R21 2.05108 0.00010 -0.00008 0.00023 0.00015 2.05123 R22 2.64221 0.00016 -0.00022 0.00040 0.00018 2.64239 R23 2.05142 0.00000 0.00001 -0.00003 -0.00001 2.05140 R24 2.64074 0.00034 -0.00042 0.00093 0.00051 2.64125 R25 2.05198 0.00000 0.00002 -0.00001 0.00001 2.05199 R26 2.63466 -0.00042 0.00068 -0.00134 -0.00066 2.63400 R27 2.05165 -0.00001 0.00001 -0.00005 -0.00004 2.05161 R28 2.05151 0.00033 -0.00050 0.00107 0.00058 2.05209 A1 1.82134 -0.00025 0.00840 -0.01491 -0.00654 1.81481 A2 2.07054 -0.00158 -0.00506 0.00317 -0.00198 2.06856 A3 1.88685 0.00057 -0.00099 0.00395 0.00285 1.88969 A4 1.96564 0.00085 -0.00231 0.00386 0.00153 1.96717 A5 1.90627 0.00005 0.00048 0.00156 0.00203 1.90830 A6 1.80946 0.00047 -0.00012 0.00305 0.00279 1.81225 A7 2.36815 -0.00263 -0.00423 0.00206 -0.00217 2.36598 A8 1.91287 0.00129 0.00155 -0.00011 0.00144 1.91432 A9 1.99885 0.00134 0.00278 -0.00189 0.00089 1.99974 A10 2.19726 -0.00235 -0.00140 -0.00136 -0.00277 2.19449 A11 2.01397 0.00226 0.00002 0.00328 0.00329 2.01726 A12 2.07196 0.00008 0.00141 -0.00192 -0.00052 2.07144 A13 2.09016 0.00006 -0.00058 0.00096 0.00038 2.09054 A14 2.09889 -0.00071 0.00089 -0.00297 -0.00208 2.09680 A15 2.09408 0.00064 -0.00029 0.00198 0.00169 2.09576 A16 2.09772 -0.00004 -0.00039 0.00046 0.00007 2.09780 A17 2.09431 0.00007 0.00010 -0.00001 0.00009 2.09440 A18 2.09112 -0.00003 0.00029 -0.00045 -0.00016 2.09096 A19 2.11905 -0.00002 0.00067 -0.00101 -0.00034 2.11870 A20 2.08049 -0.00001 -0.00044 0.00060 0.00015 2.08064 A21 2.08365 0.00002 -0.00023 0.00041 0.00019 2.08383 A22 2.08113 -0.00005 0.00001 0.00000 0.00001 2.08114 A23 2.09914 -0.00001 0.00013 -0.00026 -0.00013 2.09901 A24 2.10291 0.00007 -0.00014 0.00026 0.00011 2.10302 A25 2.10629 -0.00003 -0.00112 0.00152 0.00040 2.10669 A26 2.07431 0.00023 -0.00000 0.00058 0.00058 2.07489 A27 2.10258 -0.00019 0.00112 -0.00210 -0.00098 2.10160 A28 2.11311 -0.00034 0.00010 -0.00079 -0.00069 2.11242 A29 2.07424 0.00040 -0.00001 0.00078 0.00077 2.07501 A30 2.09522 -0.00007 -0.00010 0.00003 -0.00007 2.09515 A31 2.09127 -0.00004 0.00026 -0.00038 -0.00012 2.09115 A32 2.10122 -0.00012 0.00049 -0.00130 -0.00083 2.10039 A33 2.09050 0.00016 -0.00065 0.00156 0.00090 2.09139 A34 2.09665 -0.00005 0.00009 -0.00026 -0.00016 2.09649 A35 2.08740 0.00013 -0.00033 0.00088 0.00056 2.08795 A36 2.09913 -0.00008 0.00023 -0.00062 -0.00039 2.09874 A37 2.09556 0.00025 -0.00058 0.00119 0.00061 2.09617 A38 2.09381 -0.00013 0.00024 -0.00054 -0.00030 2.09351 A39 2.09382 -0.00012 0.00034 -0.00065 -0.00031 2.09351 A40 2.09683 -0.00015 0.00043 -0.00087 -0.00044 2.09639 A41 2.09932 -0.00002 0.00006 -0.00023 -0.00017 2.09914 A42 2.08702 0.00016 -0.00048 0.00109 0.00061 2.08763 A43 2.09062 0.00005 -0.00006 0.00022 0.00016 2.09077 A44 2.09495 0.00010 -0.00038 0.00074 0.00036 2.09531 A45 2.09757 -0.00015 0.00049 -0.00103 -0.00054 2.09702 D1 -1.72180 -0.00017 -0.00052 -0.00528 -0.00581 -1.72761 D2 1.32423 -0.00003 0.00126 -0.00465 -0.00340 1.32083 D3 0.48268 -0.00038 -0.00004 -0.01070 -0.01079 0.47189 D4 -2.75448 -0.00024 0.00174 -0.01007 -0.00837 -2.76286 D5 2.53363 -0.00036 -0.00471 -0.00152 -0.00618 2.52745 D6 -0.70353 -0.00021 -0.00293 -0.00089 -0.00377 -0.70730 D7 1.27296 -0.00081 -0.00768 -0.00648 -0.01416 1.25880 D8 -1.83118 -0.00085 -0.00747 -0.00694 -0.01442 -1.84560 D9 -0.99563 0.00083 -0.00587 -0.00187 -0.00773 -1.00337 D10 2.18342 0.00079 -0.00566 -0.00233 -0.00799 2.17542 D11 -2.99604 -0.00026 -0.00453 -0.00879 -0.01330 -3.00935 D12 0.18301 -0.00030 -0.00432 -0.00926 -0.01356 0.16944 D13 -0.10102 -0.00023 0.00367 -0.00928 -0.00561 -0.10663 D14 3.03916 -0.00022 0.00339 -0.00883 -0.00544 3.03372 D15 3.13955 -0.00036 0.00190 -0.01001 -0.00812 3.13143 D16 -0.00346 -0.00035 0.00161 -0.00957 -0.00795 -0.01141 D17 3.12831 -0.00001 -0.00164 0.00263 0.00098 3.12929 D18 -0.02483 -0.00007 -0.00022 -0.00044 -0.00066 -0.02550 D19 -0.01183 -0.00002 -0.00137 0.00217 0.00081 -0.01102 D20 3.11821 -0.00009 0.00006 -0.00090 -0.00084 3.11738 D21 -3.13561 -0.00001 0.00146 -0.00246 -0.00101 -3.13662 D22 0.00199 -0.00004 0.00115 -0.00280 -0.00165 0.00034 D23 0.00468 -0.00000 0.00120 -0.00206 -0.00085 0.00382 D24 -3.14091 -0.00003 0.00090 -0.00239 -0.00150 3.14078 D25 0.01107 0.00002 0.00072 -0.00098 -0.00027 0.01080 D26 -3.13891 -0.00001 0.00113 -0.00184 -0.00071 -3.13962 D27 -3.11900 0.00010 -0.00073 0.00212 0.00140 -3.11760 D28 0.01420 0.00007 -0.00031 0.00126 0.00096 0.01516 D29 -0.00312 -0.00001 0.00013 -0.00037 -0.00025 -0.00336 D30 3.13480 -0.00002 0.00008 -0.00035 -0.00027 3.13453 D31 -3.13633 0.00002 -0.00029 0.00048 0.00019 -3.13614 D32 0.00159 0.00001 -0.00034 0.00051 0.00016 0.00176 D33 -0.00413 -0.00001 -0.00031 0.00051 0.00021 -0.00392 D34 3.14102 -0.00001 -0.00001 0.00000 -0.00001 3.14101 D35 3.14114 0.00001 -0.00025 0.00049 0.00023 3.14137 D36 0.00310 0.00001 0.00004 -0.00002 0.00002 0.00312 D37 0.00316 0.00001 -0.00037 0.00073 0.00035 0.00351 D38 -3.13438 0.00005 -0.00006 0.00106 0.00100 -3.13338 D39 3.14118 0.00001 -0.00066 0.00124 0.00057 -3.14143 D40 0.00365 0.00005 -0.00035 0.00157 0.00122 0.00487 D41 -3.12760 -0.00011 0.00245 -0.00417 -0.00171 -3.12931 D42 0.03585 -0.00003 -0.00169 0.00216 0.00046 0.03631 D43 -0.02391 -0.00006 0.00225 -0.00368 -0.00143 -0.02534 D44 3.13954 0.00003 -0.00190 0.00265 0.00074 3.14028 D45 3.12477 0.00010 -0.00254 0.00429 0.00175 3.12652 D46 -0.02774 -0.00002 0.00147 -0.00252 -0.00106 -0.02879 D47 0.02024 0.00007 -0.00235 0.00385 0.00150 0.02175 D48 -3.13227 -0.00005 0.00166 -0.00296 -0.00130 -3.13357 D49 0.01583 0.00003 -0.00113 0.00169 0.00056 0.01639 D50 -3.12896 0.00005 -0.00255 0.00369 0.00115 -3.12782 D51 3.13570 -0.00006 0.00302 -0.00463 -0.00162 3.13408 D52 -0.00909 -0.00004 0.00160 -0.00263 -0.00104 -0.01013 D53 -0.00413 0.00000 0.00011 0.00012 0.00023 -0.00390 D54 3.13725 0.00002 -0.00074 0.00108 0.00034 3.13759 D55 3.14068 -0.00002 0.00154 -0.00190 -0.00036 3.14033 D56 -0.00112 -0.00001 0.00069 -0.00094 -0.00025 -0.00137 D57 0.00046 -0.00000 -0.00021 0.00005 -0.00016 0.00030 D58 -3.13526 0.00003 -0.00153 0.00215 0.00062 -3.13464 D59 -3.14093 -0.00001 0.00064 -0.00091 -0.00027 -3.14120 D60 0.00655 0.00002 -0.00068 0.00120 0.00051 0.00705 D61 -0.00852 -0.00003 0.00132 -0.00203 -0.00071 -0.00923 D62 -3.13918 0.00008 -0.00268 0.00478 0.00209 -3.13709 D63 3.12723 -0.00007 0.00264 -0.00413 -0.00148 3.12575 D64 -0.00342 0.00005 -0.00136 0.00268 0.00132 -0.00211 Item Value Threshold Converged? Maximum Force 0.002626 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.073906 0.001800 NO RMS Displacement 0.017019 0.001200 NO Predicted change in Energy=-4.484637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087395 0.056618 0.108436 2 6 0 -0.031444 0.006164 1.589360 3 6 0 0.981427 -0.031955 2.546403 4 6 0 2.385033 -0.154743 2.276439 5 6 0 3.284758 -0.165312 3.320822 6 6 0 2.828874 -0.069213 4.648809 7 6 0 1.462436 0.042903 4.946044 8 6 0 0.547565 0.063882 3.913402 9 1 0 -0.513121 0.157616 4.121198 10 1 0 1.131454 0.115255 5.975752 11 1 0 3.550945 -0.085756 5.459413 12 1 0 4.346424 -0.256095 3.120808 13 1 0 2.735421 -0.250971 1.258728 14 1 0 -1.038034 0.093529 1.997905 15 6 0 -0.324328 1.533108 -0.201757 16 6 0 0.694195 2.482225 -0.024252 17 6 0 0.445914 3.824239 -0.301026 18 6 0 -0.820114 4.228467 -0.735761 19 6 0 -1.839382 3.286044 -0.898442 20 6 0 -1.597354 1.940358 -0.627556 21 1 0 -2.387634 1.207061 -0.757763 22 1 0 -2.821529 3.595904 -1.242013 23 1 0 -1.011716 5.276171 -0.947209 24 1 0 1.239630 4.554005 -0.174987 25 1 0 1.680691 2.172643 0.306228 26 35 0 1.418752 -0.707227 -0.919712 27 1 0 -0.948729 -0.524024 -0.220894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482839 0.000000 3 C 2.663440 1.394021 0.000000 4 C 3.295120 2.517406 1.434597 0.000000 5 C 4.662627 3.744938 2.433689 1.378532 0.000000 6 C 5.397726 4.188954 2.799028 2.415046 1.407343 7 C 5.079824 3.674283 2.448520 2.831438 2.450624 8 C 3.857589 2.395779 1.437396 2.470574 2.809966 9 H 4.036546 2.581696 2.179355 3.449638 3.894711 10 H 5.992864 4.539237 3.435784 3.915262 3.429882 11 H 6.472306 5.274398 3.884706 3.390492 2.156562 12 H 5.369444 4.645411 3.421021 2.137822 1.084150 13 H 3.063670 2.798389 2.186909 1.080632 2.135729 14 H 2.115459 1.089846 2.096382 3.443343 4.528094 15 C 1.527214 2.371801 3.421521 4.041155 5.321531 16 C 2.551874 3.043217 3.607197 3.886607 4.990991 17 C 3.827147 4.287088 4.823366 5.122090 6.090430 18 C 4.319013 4.884263 5.671803 6.209577 7.253353 19 C 3.809521 4.496154 5.552750 6.305915 7.481367 20 C 2.523913 3.332850 4.540280 5.355562 6.622579 21 H 2.713839 3.535925 4.878857 5.817151 7.119993 22 H 4.671803 5.356069 6.478884 7.318138 8.500173 23 H 5.404858 5.930268 6.659891 7.171097 8.141592 24 H 4.697640 5.040973 5.338883 5.430814 6.218937 25 H 2.764564 3.044908 3.219877 3.129625 4.138459 26 Br 1.977126 2.984533 3.558258 3.384423 4.664523 27 H 1.089724 2.097506 3.409629 4.181748 5.531260 6 7 8 9 10 6 C 0.000000 7 C 1.402880 0.000000 8 C 2.400606 1.379775 0.000000 9 H 3.390982 2.143912 1.084906 0.000000 10 H 2.162416 1.084012 2.144027 2.479071 0.000000 11 H 1.085697 2.154523 3.381247 4.285637 2.482125 12 H 2.161635 3.426116 3.893831 4.978666 4.315626 13 H 3.396235 3.911924 3.454438 4.348989 4.995712 14 H 4.691136 3.866062 2.486791 2.188153 4.531050 15 C 6.003175 5.649167 4.455711 4.540436 6.503170 16 C 5.736217 5.589662 4.623311 4.903690 6.464811 17 C 6.733375 6.547027 5.649073 5.824082 7.322873 18 C 7.796074 7.417000 6.389761 6.344771 8.109965 19 C 7.988889 7.455064 6.263680 6.061585 8.132300 20 C 7.174252 6.635335 5.361170 5.186944 7.374352 21 H 7.620489 6.979378 5.634007 5.330984 7.675692 22 H 8.947733 8.322753 7.099597 6.776031 8.935162 23 H 8.639368 8.260687 7.295537 7.220592 8.896944 24 H 6.867958 6.828224 6.111881 6.391993 7.585894 25 H 5.020184 5.109923 4.329267 4.840159 6.056236 26 Br 5.779613 5.913687 4.971174 5.467254 6.950283 27 H 6.179899 5.729954 4.435869 4.416803 6.567668 11 12 13 14 15 11 H 0.000000 12 H 2.476060 0.000000 13 H 4.282304 2.462254 0.000000 14 H 5.750905 5.511400 3.860573 0.000000 15 C 7.048923 6.004716 3.831191 2.724019 0.000000 16 C 6.695232 5.543336 3.644586 3.577094 1.403467 17 C 7.623119 6.600913 4.927678 4.626595 2.419175 18 C 8.723466 7.853505 6.056829 4.961666 2.792118 19 C 8.991495 8.183233 6.171927 4.384419 2.419409 20 C 8.225649 7.362277 5.208928 3.258322 1.402765 21 H 8.694330 7.907697 5.695418 3.264212 2.161639 22 H 9.953499 9.233182 7.206375 5.093579 3.401951 23 H 9.519083 8.710017 7.032531 5.961054 3.877979 24 H 7.656111 6.606928 5.232660 5.459401 3.401838 25 H 5.929041 4.574577 2.809558 3.817846 2.164984 26 Br 6.754681 5.010048 2.585999 3.897371 2.927950 27 H 7.259823 6.267169 3.979548 2.304868 2.149892 16 17 18 19 20 16 C 0.000000 17 C 1.392569 0.000000 18 C 2.418416 1.398292 0.000000 19 C 2.798096 2.422630 1.397689 0.000000 20 C 2.430800 2.798316 2.418936 1.393853 0.000000 21 H 3.414931 3.884227 3.403894 2.154655 1.085919 22 H 3.883753 3.407899 2.159187 1.085665 2.148719 23 H 3.401193 2.156466 1.085866 2.155926 3.401882 24 H 2.147672 1.085555 2.159396 3.407555 3.883870 25 H 1.085464 2.149698 3.400908 3.883530 3.416356 26 Br 3.391082 4.675829 5.422862 5.153843 4.023923 27 H 3.431530 4.567148 4.782029 3.971013 2.580555 21 22 23 24 25 21 H 0.000000 22 H 2.475749 0.000000 23 H 4.299616 2.487093 0.000000 24 H 4.969780 4.306915 2.487250 0.000000 25 H 4.314591 4.969176 4.295584 2.469208 0.000000 26 Br 4.263720 6.049860 6.458250 5.316697 3.140891 27 H 2.314159 4.639382 5.845833 5.529684 3.803120 26 27 26 Br 0.000000 27 H 2.475253 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662983 0.640602 -0.940211 2 6 0 0.521900 -0.215396 -1.189473 3 6 0 1.734524 -0.449346 -0.542864 4 6 0 2.221407 0.258038 0.606319 5 6 0 3.437144 -0.085951 1.157686 6 6 0 4.205585 -1.118615 0.588725 7 6 0 3.761363 -1.823087 -0.540195 8 6 0 2.543046 -1.498696 -1.100776 9 1 0 2.177595 -2.036265 -1.969387 10 1 0 4.368421 -2.614984 -0.963824 11 1 0 5.163756 -1.371939 1.031978 12 1 0 3.807681 0.445026 2.027253 13 1 0 1.643167 1.066007 1.031280 14 1 0 0.338019 -0.854326 -2.053025 15 6 0 -1.675551 -0.307770 -0.301714 16 6 0 -1.504437 -0.771169 1.011946 17 6 0 -2.435798 -1.646970 1.564024 18 6 0 -3.528035 -2.079288 0.805511 19 6 0 -3.691131 -1.630059 -0.507929 20 6 0 -2.765477 -0.750015 -1.066063 21 1 0 -2.893887 -0.397336 -2.085058 22 1 0 -4.541621 -1.958874 -1.097179 23 1 0 -4.250577 -2.765147 1.237525 24 1 0 -2.307430 -1.993436 2.584765 25 1 0 -0.662142 -0.433104 1.607330 26 35 0 -0.421910 2.308509 0.093712 27 1 0 -1.045483 0.982893 -1.901476 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5963896 0.3247802 0.2466441 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1209.1008724969 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515394/Gau-26813.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000543 -0.000976 0.001291 Ang= -0.20 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14493612. Iteration 1 A*A^-1 deviation from unit magnitude is 1.21D-14 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 5.82D-15 for 274 248. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1260 1014. Error on total polarization charges = 0.00913 SCF Done: E(RB3LYP) = -3112.21307620 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0069 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 0.000183880 0.000946134 -0.000165265 2 6 0.000306977 0.000153182 -0.000518122 3 6 -0.000452765 -0.000070413 0.000048152 4 6 0.000260776 -0.000024533 0.000137683 5 6 -0.000118805 0.000050822 0.000098228 6 6 0.000269830 -0.000013610 -0.000127678 7 6 -0.000430381 0.000049659 -0.000113511 8 6 0.000520743 -0.000058612 0.000135850 9 1 -0.000142525 0.000025434 0.000087992 10 1 0.000000996 -0.000011410 0.000071383 11 1 0.000055621 -0.000017799 0.000054529 12 1 0.000086789 0.000006176 0.000002653 13 1 -0.000183248 -0.000058400 -0.000263547 14 1 -0.000185276 -0.000012267 0.000120378 15 6 -0.000270849 -0.001260945 0.000336709 16 6 0.000155007 0.000444265 0.000043467 17 6 0.000161661 -0.000114830 0.000017744 18 6 0.000164099 0.000021538 0.000062539 19 6 -0.000256588 -0.000385968 -0.000056251 20 6 -0.000056264 0.000502966 -0.000031730 21 1 -0.000085635 -0.000066913 -0.000071751 22 1 0.000025779 0.000048343 -0.000013904 23 1 0.000000960 0.000003292 0.000002672 24 1 -0.000053736 0.000050928 -0.000022002 25 1 0.000025810 -0.000059615 0.000015514 26 35 0.000177712 -0.000027534 0.000074074 27 1 -0.000160570 -0.000119891 0.000074193 ------------------------------------------------------------------- Cartesian Forces: Max 0.001260945 RMS 0.000251293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000815531 RMS 0.000144257 Search for a local minimum. Step number 5 out of a maximum of 147 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= -5.03D-05 DEPred=-4.48D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 9.3313D-01 1.1778D-01 Trust test= 1.12D+00 RLast= 3.93D-02 DXMaxT set to 5.55D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00206 0.01134 0.01364 0.01487 0.01646 Eigenvalues --- 0.01818 0.01953 0.02003 0.02017 0.02028 Eigenvalues --- 0.02061 0.02086 0.02100 0.02120 0.02128 Eigenvalues --- 0.02135 0.02140 0.02160 0.02165 0.02199 Eigenvalues --- 0.02219 0.02435 0.05457 0.07623 0.09623 Eigenvalues --- 0.12869 0.15669 0.15985 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16042 0.16121 0.17231 0.18928 0.21940 Eigenvalues --- 0.22002 0.22003 0.22117 0.23352 0.23552 Eigenvalues --- 0.23933 0.25004 0.28293 0.33665 0.34786 Eigenvalues --- 0.34846 0.35185 0.35224 0.35277 0.35311 Eigenvalues --- 0.35346 0.35349 0.35351 0.35399 0.35491 Eigenvalues --- 0.35747 0.38461 0.39566 0.41009 0.41926 Eigenvalues --- 0.42972 0.43732 0.44492 0.44980 0.45336 Eigenvalues --- 0.46261 0.46633 0.47328 0.49115 0.59716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.06782552D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80310 -0.62450 -0.01166 -0.20017 0.03324 Iteration 1 RMS(Cart)= 0.02056763 RMS(Int)= 0.00012417 Iteration 2 RMS(Cart)= 0.00021368 RMS(Int)= 0.00001151 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80216 -0.00025 -0.00001 -0.00013 -0.00014 2.80202 R2 2.88602 -0.00082 -0.00340 -0.00118 -0.00457 2.88144 R3 3.73623 0.00011 0.00268 0.00040 0.00307 3.73930 R4 2.05928 0.00017 0.00066 -0.00003 0.00064 2.05992 R5 2.63432 -0.00002 -0.00092 0.00038 -0.00054 2.63378 R6 2.05951 0.00022 0.00062 0.00017 0.00079 2.06030 R7 2.71100 0.00008 0.00070 0.00005 0.00075 2.71175 R8 2.71628 0.00008 0.00132 -0.00085 0.00047 2.71675 R9 2.60505 0.00005 -0.00016 0.00011 -0.00004 2.60501 R10 2.04210 0.00019 0.00042 -0.00005 0.00037 2.04247 R11 2.65949 -0.00005 0.00035 -0.00049 -0.00014 2.65935 R12 2.04875 0.00008 0.00018 0.00005 0.00024 2.04898 R13 2.65106 0.00029 0.00042 0.00043 0.00085 2.65191 R14 2.05167 0.00008 0.00025 -0.00002 0.00023 2.05190 R15 2.60740 -0.00015 -0.00030 -0.00032 -0.00062 2.60678 R16 2.04849 0.00007 0.00020 -0.00002 0.00019 2.04867 R17 2.05017 0.00016 0.00036 0.00017 0.00053 2.05070 R18 2.65217 0.00037 0.00009 0.00087 0.00096 2.65313 R19 2.65084 0.00024 -0.00008 0.00044 0.00036 2.65120 R20 2.63157 -0.00015 -0.00006 -0.00018 -0.00025 2.63133 R21 2.05123 0.00005 0.00016 0.00005 0.00021 2.05144 R22 2.64239 -0.00000 0.00013 -0.00026 -0.00013 2.64226 R23 2.05140 -0.00000 0.00003 -0.00004 -0.00001 2.05139 R24 2.64125 0.00022 0.00007 0.00049 0.00055 2.64180 R25 2.05199 0.00000 0.00001 0.00002 0.00003 2.05202 R26 2.63400 -0.00021 -0.00001 -0.00038 -0.00039 2.63361 R27 2.05161 -0.00001 0.00005 -0.00007 -0.00002 2.05159 R28 2.05209 0.00011 0.00037 -0.00002 0.00035 2.05244 A1 1.81481 0.00007 0.00707 -0.00259 0.00446 1.81927 A2 2.06856 -0.00027 -0.00423 0.00308 -0.00122 2.06734 A3 1.88969 -0.00001 -0.00072 -0.00157 -0.00234 1.88736 A4 1.96717 0.00012 -0.00130 0.00069 -0.00063 1.96653 A5 1.90830 -0.00001 -0.00009 0.00018 0.00009 1.90838 A6 1.81225 0.00011 -0.00054 0.00007 -0.00055 1.81170 A7 2.36598 -0.00038 -0.00168 0.00188 0.00019 2.36618 A8 1.91432 0.00023 0.00034 -0.00019 0.00016 1.91447 A9 1.99974 0.00015 0.00142 -0.00158 -0.00016 1.99958 A10 2.19449 -0.00053 -0.00149 0.00039 -0.00112 2.19337 A11 2.01726 0.00060 0.00208 -0.00023 0.00184 2.01910 A12 2.07144 -0.00007 -0.00057 -0.00015 -0.00072 2.07072 A13 2.09054 0.00006 0.00018 0.00022 0.00040 2.09094 A14 2.09680 -0.00029 -0.00128 -0.00076 -0.00203 2.09477 A15 2.09576 0.00023 0.00109 0.00055 0.00164 2.09740 A16 2.09780 -0.00001 0.00005 -0.00009 -0.00004 2.09775 A17 2.09440 0.00003 0.00031 -0.00004 0.00027 2.09467 A18 2.09096 -0.00001 -0.00036 0.00013 -0.00023 2.09072 A19 2.11870 -0.00004 0.00021 -0.00031 -0.00010 2.11860 A20 2.08064 0.00001 -0.00020 0.00017 -0.00003 2.08061 A21 2.08383 0.00002 -0.00001 0.00014 0.00013 2.08396 A22 2.08114 0.00000 -0.00025 0.00023 -0.00002 2.08112 A23 2.09901 -0.00002 -0.00011 -0.00008 -0.00019 2.09883 A24 2.10302 0.00002 0.00036 -0.00015 0.00021 2.10324 A25 2.10669 0.00006 0.00038 0.00010 0.00048 2.10717 A26 2.07489 0.00003 0.00001 0.00001 0.00002 2.07491 A27 2.10160 -0.00009 -0.00040 -0.00011 -0.00050 2.10109 A28 2.11242 -0.00024 -0.00066 -0.00084 -0.00151 2.11091 A29 2.07501 0.00032 0.00053 0.00145 0.00198 2.07700 A30 2.09515 -0.00008 0.00019 -0.00051 -0.00033 2.09483 A31 2.09115 0.00003 -0.00015 0.00047 0.00032 2.09147 A32 2.10039 -0.00007 0.00029 -0.00075 -0.00046 2.09993 A33 2.09139 0.00004 -0.00018 0.00033 0.00015 2.09154 A34 2.09649 -0.00006 -0.00010 -0.00032 -0.00042 2.09606 A35 2.08795 0.00010 0.00012 0.00069 0.00081 2.08877 A36 2.09874 -0.00005 -0.00002 -0.00037 -0.00039 2.09835 A37 2.09617 0.00012 0.00027 0.00025 0.00051 2.09668 A38 2.09351 -0.00007 -0.00016 -0.00022 -0.00038 2.09313 A39 2.09351 -0.00005 -0.00011 -0.00003 -0.00014 2.09337 A40 2.09639 -0.00004 -0.00026 0.00005 -0.00022 2.09617 A41 2.09914 -0.00004 0.00012 -0.00048 -0.00036 2.09879 A42 2.08763 0.00008 0.00013 0.00044 0.00057 2.08821 A43 2.09077 0.00003 0.00003 0.00011 0.00015 2.09092 A44 2.09531 0.00002 0.00025 -0.00024 0.00001 2.09532 A45 2.09702 -0.00004 -0.00032 0.00013 -0.00019 2.09683 D1 -1.72761 -0.00010 -0.00471 -0.00131 -0.00602 -1.73363 D2 1.32083 -0.00005 -0.00337 0.00022 -0.00316 1.31767 D3 0.47189 -0.00007 -0.00346 -0.00044 -0.00392 0.46797 D4 -2.76286 -0.00002 -0.00212 0.00109 -0.00106 -2.76392 D5 2.52745 -0.00011 -0.00776 0.00045 -0.00728 2.52017 D6 -0.70730 -0.00006 -0.00642 0.00197 -0.00442 -0.71172 D7 1.25880 -0.00009 -0.02495 0.00301 -0.02193 1.23687 D8 -1.84560 -0.00014 -0.02660 -0.00027 -0.02687 -1.87247 D9 -1.00337 0.00012 -0.02386 0.00057 -0.02330 -1.02667 D10 2.17542 0.00007 -0.02552 -0.00271 -0.02824 2.14719 D11 -3.00935 -0.00008 -0.02228 -0.00003 -0.02231 -3.03166 D12 0.16944 -0.00013 -0.02394 -0.00330 -0.02724 0.14220 D13 -0.10663 -0.00003 0.00219 0.00060 0.00280 -0.10383 D14 3.03372 -0.00002 -0.00126 0.00244 0.00119 3.03491 D15 3.13143 -0.00008 0.00086 -0.00104 -0.00018 3.13125 D16 -0.01141 -0.00008 -0.00259 0.00080 -0.00179 -0.01320 D17 3.12929 -0.00001 -0.00374 0.00095 -0.00279 3.12651 D18 -0.02550 -0.00003 -0.00464 0.00187 -0.00278 -0.02827 D19 -0.01102 -0.00002 -0.00019 -0.00094 -0.00113 -0.01215 D20 3.11738 -0.00003 -0.00110 -0.00003 -0.00112 3.11625 D21 -3.13662 0.00001 0.00249 -0.00032 0.00217 -3.13445 D22 0.00034 -0.00000 0.00192 -0.00059 0.00133 0.00167 D23 0.00382 0.00001 -0.00071 0.00138 0.00068 0.00450 D24 3.14078 0.00000 -0.00128 0.00111 -0.00017 3.14061 D25 0.01080 0.00001 0.00094 0.00011 0.00105 0.01186 D26 -3.13962 0.00000 0.00014 0.00034 0.00048 -3.13915 D27 -3.11760 0.00003 0.00187 -0.00079 0.00107 -3.11653 D28 0.01516 0.00002 0.00106 -0.00057 0.00049 0.01565 D29 -0.00336 -0.00000 -0.00084 0.00033 -0.00051 -0.00387 D30 3.13453 -0.00002 -0.00079 -0.00030 -0.00110 3.13344 D31 -3.13614 0.00001 -0.00004 0.00010 0.00007 -3.13607 D32 0.00176 -0.00000 0.00000 -0.00053 -0.00052 0.00123 D33 -0.00392 -0.00000 -0.00006 0.00011 0.00004 -0.00388 D34 3.14101 -0.00001 0.00029 -0.00057 -0.00028 3.14073 D35 3.14137 0.00001 -0.00010 0.00073 0.00063 -3.14118 D36 0.00312 0.00000 0.00025 0.00006 0.00031 0.00343 D37 0.00351 -0.00000 0.00082 -0.00096 -0.00014 0.00336 D38 -3.13338 0.00001 0.00140 -0.00069 0.00071 -3.13267 D39 -3.14143 0.00000 0.00047 -0.00029 0.00018 -3.14125 D40 0.00487 0.00001 0.00105 -0.00001 0.00103 0.00590 D41 -3.12931 -0.00007 -0.00307 -0.00124 -0.00430 -3.13361 D42 0.03631 -0.00004 -0.00153 -0.00305 -0.00457 0.03174 D43 -0.02534 -0.00001 -0.00138 0.00211 0.00073 -0.02461 D44 3.14028 0.00001 0.00016 0.00031 0.00046 3.14074 D45 3.12652 0.00006 0.00316 0.00137 0.00453 3.13105 D46 -0.02879 0.00001 0.00077 0.00153 0.00230 -0.02649 D47 0.02175 0.00002 0.00154 -0.00187 -0.00033 0.02142 D48 -3.13357 -0.00004 -0.00085 -0.00171 -0.00256 -3.13612 D49 0.01639 0.00001 0.00045 -0.00091 -0.00046 0.01594 D50 -3.12782 0.00001 0.00128 -0.00183 -0.00055 -3.12837 D51 3.13408 -0.00002 -0.00108 0.00088 -0.00020 3.13389 D52 -0.01013 -0.00001 -0.00025 -0.00004 -0.00029 -0.01042 D53 -0.00390 -0.00000 0.00033 -0.00054 -0.00021 -0.00412 D54 3.13759 0.00001 0.00072 -0.00026 0.00046 3.13805 D55 3.14033 -0.00001 -0.00051 0.00038 -0.00012 3.14020 D56 -0.00137 0.00000 -0.00011 0.00066 0.00055 -0.00082 D57 0.00030 0.00001 -0.00017 0.00079 0.00062 0.00091 D58 -3.13464 0.00002 0.00071 0.00036 0.00107 -3.13357 D59 -3.14120 -0.00000 -0.00057 0.00051 -0.00006 -3.14125 D60 0.00705 0.00001 0.00032 0.00008 0.00039 0.00745 D61 -0.00923 -0.00002 -0.00076 0.00041 -0.00035 -0.00957 D62 -3.13709 0.00004 0.00163 0.00025 0.00188 -3.13520 D63 3.12575 -0.00003 -0.00163 0.00084 -0.00080 3.12495 D64 -0.00211 0.00003 0.00075 0.00068 0.00143 -0.00068 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.106147 0.001800 NO RMS Displacement 0.020553 0.001200 NO Predicted change in Energy=-1.034329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094689 0.063940 0.118506 2 6 0 -0.033503 0.012383 1.599109 3 6 0 0.982303 -0.032366 2.552335 4 6 0 2.384518 -0.160360 2.275537 5 6 0 3.289624 -0.174196 3.315192 6 6 0 2.840913 -0.077628 4.645504 7 6 0 1.475937 0.038888 4.949798 8 6 0 0.556195 0.063701 3.922015 9 1 0 -0.503226 0.161542 4.135753 10 1 0 1.150531 0.111272 5.981382 11 1 0 3.567134 -0.097812 5.452474 12 1 0 4.350103 -0.268461 3.109886 13 1 0 2.727623 -0.257854 1.255261 14 1 0 -1.038632 0.102736 2.011696 15 6 0 -0.332293 1.536923 -0.195913 16 6 0 0.680104 2.489574 0.000712 17 6 0 0.434803 3.830105 -0.285102 18 6 0 -0.822455 4.229502 -0.748582 19 6 0 -1.835881 3.284025 -0.931328 20 6 0 -1.596688 1.939974 -0.651041 21 1 0 -2.381748 1.204053 -0.798446 22 1 0 -2.810508 3.590885 -1.298183 23 1 0 -1.011771 5.276105 -0.967484 24 1 0 1.223253 4.562782 -0.143870 25 1 0 1.659940 2.183069 0.353483 26 35 0 1.408435 -0.703680 -0.914370 27 1 0 -0.957286 -0.518203 -0.205949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482763 0.000000 3 C 2.663214 1.393737 0.000000 4 C 3.293867 2.516788 1.434994 0.000000 5 C 4.661446 3.744719 2.434296 1.378509 0.000000 6 C 5.397362 4.189378 2.799614 2.414929 1.407266 7 C 5.080243 3.675082 2.448791 2.831411 2.450877 8 C 3.858799 2.397137 1.437644 2.470599 2.810065 9 H 4.039146 2.584076 2.179818 3.450085 3.895093 10 H 5.993840 4.540487 3.436174 3.915328 3.430128 11 H 6.471964 5.274955 3.885414 3.390489 2.156576 12 H 5.367962 4.645139 3.421796 2.138071 1.084276 13 H 3.059608 2.795545 2.186182 1.080829 2.136858 14 H 2.115821 1.090264 2.096359 3.443369 4.528751 15 C 1.524794 2.373943 3.426908 4.045974 5.326732 16 C 2.549094 3.033247 3.600318 3.886130 4.989093 17 C 3.824560 4.283055 4.823846 5.126605 6.094797 18 C 4.316641 4.890623 5.684780 6.221001 7.267461 19 C 3.808261 4.511688 5.574632 6.321356 7.500868 20 C 2.523432 3.349975 4.561024 5.369010 6.639033 21 H 2.715014 3.561265 4.906456 5.833378 7.140451 22 H 4.671405 5.376964 6.506908 7.337003 8.524709 23 H 5.402507 5.937270 6.674228 7.183809 8.157762 24 H 4.695253 5.032251 5.333195 5.432324 6.218839 25 H 2.761277 3.021790 3.194103 3.116242 4.121199 26 Br 1.978751 2.984880 3.556726 3.379859 4.659229 27 H 1.090062 2.095980 3.406784 4.177737 5.527478 6 7 8 9 10 6 C 0.000000 7 C 1.403328 0.000000 8 C 2.400698 1.379449 0.000000 9 H 3.391211 2.143548 1.085186 0.000000 10 H 2.162786 1.084110 2.143942 2.478665 0.000000 11 H 1.085819 2.155104 3.381442 4.285889 2.482626 12 H 2.161527 3.426451 3.894051 4.979168 4.315895 13 H 3.396921 3.912081 3.453994 4.348737 4.995968 14 H 4.692585 3.867762 2.488838 2.191287 4.533311 15 C 6.009604 5.656160 4.462861 4.547991 6.510777 16 C 5.730072 5.579666 4.612682 4.890661 6.453374 17 C 6.735772 6.546867 5.648041 5.820843 7.321940 18 C 7.814589 7.437431 6.408513 6.364505 8.132951 19 C 8.017118 7.489106 6.296623 6.099278 8.171327 20 C 7.198362 6.665175 5.391488 5.222248 7.408130 21 H 7.652156 7.020089 5.675796 5.381635 7.722514 22 H 8.984652 8.368248 7.143262 6.827270 8.988304 23 H 8.660905 8.284405 7.316753 7.242955 8.924000 24 H 6.862095 6.817252 6.100666 6.377054 7.572314 25 H 4.992684 5.075182 4.294694 4.803272 6.018728 26 Br 5.775477 5.911381 4.970494 5.468711 6.948529 27 H 6.177137 5.728233 4.435011 4.417986 6.566749 11 12 13 14 15 11 H 0.000000 12 H 2.475860 0.000000 13 H 4.283339 2.464181 0.000000 14 H 5.752587 5.512012 3.858354 0.000000 15 C 7.055648 6.009372 3.832782 2.725682 0.000000 16 C 6.689636 5.544602 3.648916 3.563019 1.403977 17 C 7.626258 6.607100 4.933675 4.619477 2.419726 18 C 8.743410 7.866053 6.062573 4.969513 2.792074 19 C 9.021215 8.198657 6.176702 4.406540 2.419499 20 C 8.250486 7.374692 5.211919 3.282840 1.402956 21 H 8.726858 7.922195 5.697417 3.303597 2.161970 22 H 9.992606 9.252026 7.211363 5.124649 3.402250 23 H 9.542600 8.724497 7.039060 5.969923 3.877949 24 H 7.650751 6.610978 5.240156 5.445604 3.402684 25 H 5.902500 4.565603 2.812695 3.789426 2.165257 26 Br 6.750093 5.003744 2.578044 3.898757 2.926879 27 H 7.257056 6.263027 3.972589 2.304372 2.148083 16 17 18 19 20 16 C 0.000000 17 C 1.392439 0.000000 18 C 2.417948 1.398223 0.000000 19 C 2.798219 2.423183 1.397982 0.000000 20 C 2.431177 2.798832 2.418861 1.393646 0.000000 21 H 3.415575 3.884923 3.404001 2.154510 1.086106 22 H 3.883862 3.408166 2.159224 1.085653 2.148874 23 H 3.400676 2.156185 1.085881 2.156118 3.401769 24 H 2.148048 1.085549 2.159090 3.407875 3.884381 25 H 1.085575 2.149763 3.400694 3.883763 3.416694 26 Br 3.400693 4.679653 5.416700 5.140785 4.011112 27 H 3.430812 4.566394 4.780515 3.969262 2.578676 21 22 23 24 25 21 H 0.000000 22 H 2.475993 0.000000 23 H 4.299653 2.486922 0.000000 24 H 4.970469 4.306768 2.486463 0.000000 25 H 4.315167 4.969392 4.295331 2.470039 0.000000 26 Br 4.244806 6.032420 6.451205 5.325748 3.162915 27 H 2.312209 4.638104 5.844391 5.529468 3.802592 26 27 26 Br 0.000000 27 H 2.476469 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662032 0.634646 -0.938222 2 6 0 0.524511 -0.218364 -1.189374 3 6 0 1.739112 -0.448478 -0.545717 4 6 0 2.224390 0.260215 0.603834 5 6 0 3.440803 -0.080547 1.155656 6 6 0 4.212591 -1.110418 0.586351 7 6 0 3.770569 -1.815868 -0.543377 8 6 0 2.551625 -1.494983 -1.103812 9 1 0 2.188002 -2.034078 -1.972595 10 1 0 4.380461 -2.605498 -0.967418 11 1 0 5.171830 -1.360558 1.029402 12 1 0 3.809761 0.451122 2.025628 13 1 0 1.642580 1.066659 1.027315 14 1 0 0.341518 -0.856951 -2.053895 15 6 0 -1.676571 -0.311221 -0.304941 16 6 0 -1.494012 -0.797637 0.999368 17 6 0 -2.430326 -1.667903 1.551490 18 6 0 -3.539660 -2.071574 0.802187 19 6 0 -3.715286 -1.599190 -0.501793 20 6 0 -2.784406 -0.724931 -1.059811 21 1 0 -2.923354 -0.352883 -2.070702 22 1 0 -4.579801 -1.905481 -1.082692 23 1 0 -4.266419 -2.752930 1.234289 24 1 0 -2.293101 -2.032740 2.564644 25 1 0 -0.638079 -0.481293 1.587398 26 35 0 -0.421706 2.301782 0.100218 27 1 0 -1.041549 0.979781 -1.900034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6001097 0.3235284 0.2462548 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1208.9976903316 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515394/Gau-26813.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001846 -0.000366 0.000157 Ang= -0.22 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14652300. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 6.70D-15 for 1818 343. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 1391 171. Error on total polarization charges = 0.00913 SCF Done: E(RB3LYP) = -3112.21308775 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0069 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 0.000091799 0.000082927 0.000033942 2 6 -0.000041498 -0.000014380 -0.000088945 3 6 0.000000463 -0.000051270 0.000189657 4 6 0.000006346 0.000035280 -0.000020380 5 6 0.000011934 -0.000001179 0.000060074 6 6 0.000048512 -0.000017460 -0.000038218 7 6 -0.000026713 -0.000013066 -0.000005615 8 6 0.000009470 0.000033673 -0.000052513 9 1 0.000013532 -0.000005736 0.000011622 10 1 0.000015571 -0.000002971 -0.000003429 11 1 -0.000014291 0.000013981 -0.000002842 12 1 -0.000005377 0.000000071 -0.000012643 13 1 -0.000005051 0.000026736 0.000001859 14 1 0.000042725 0.000026044 -0.000025754 15 6 -0.000090741 -0.000255512 -0.000026511 16 6 0.000019109 0.000139709 0.000011994 17 6 0.000016951 -0.000023929 0.000027177 18 6 0.000030685 0.000022658 -0.000000344 19 6 -0.000025527 -0.000116997 0.000019086 20 6 -0.000041257 0.000183079 -0.000046003 21 1 -0.000000390 -0.000006005 0.000000354 22 1 0.000004153 0.000017820 0.000006756 23 1 -0.000019724 -0.000001591 0.000001224 24 1 -0.000019172 0.000009440 -0.000005304 25 1 -0.000012305 -0.000024586 -0.000008901 26 35 -0.000031375 0.000013910 -0.000056102 27 1 0.000022172 -0.000070645 0.000029757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255512 RMS 0.000055182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194721 RMS 0.000036836 Search for a local minimum. Step number 6 out of a maximum of 147 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= -1.15D-05 DEPred=-1.03D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 9.3313D-01 1.9278D-01 Trust test= 1.12D+00 RLast= 6.43D-02 DXMaxT set to 5.55D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00204 0.01112 0.01369 0.01487 0.01650 Eigenvalues --- 0.01835 0.01953 0.02001 0.02017 0.02029 Eigenvalues --- 0.02067 0.02091 0.02100 0.02120 0.02129 Eigenvalues --- 0.02136 0.02140 0.02160 0.02165 0.02202 Eigenvalues --- 0.02219 0.02445 0.05371 0.07585 0.09576 Eigenvalues --- 0.12776 0.15394 0.15984 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16024 Eigenvalues --- 0.16050 0.16136 0.17237 0.19018 0.21680 Eigenvalues --- 0.22003 0.22004 0.22140 0.22598 0.23479 Eigenvalues --- 0.23910 0.25024 0.29146 0.33645 0.34786 Eigenvalues --- 0.34941 0.35187 0.35228 0.35305 0.35324 Eigenvalues --- 0.35347 0.35349 0.35359 0.35403 0.35622 Eigenvalues --- 0.35789 0.38798 0.39712 0.40853 0.41928 Eigenvalues --- 0.42869 0.43741 0.44599 0.44862 0.45405 Eigenvalues --- 0.46288 0.46664 0.47293 0.49117 0.61178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.08786137D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96719 0.18137 -0.12123 0.00492 -0.04463 RFO-DIIS coefs: 0.01238 Iteration 1 RMS(Cart)= 0.00267280 RMS(Int)= 0.00000265 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80202 0.00003 -0.00003 0.00006 0.00003 2.80205 R2 2.88144 -0.00002 -0.00046 -0.00001 -0.00047 2.88097 R3 3.73930 -0.00000 0.00031 -0.00003 0.00029 3.73958 R4 2.05992 0.00001 0.00011 -0.00001 0.00009 2.06001 R5 2.63378 0.00011 -0.00012 0.00022 0.00010 2.63388 R6 2.06030 -0.00004 0.00010 -0.00014 -0.00004 2.06026 R7 2.71175 0.00000 0.00009 -0.00002 0.00006 2.71181 R8 2.71675 -0.00004 0.00022 -0.00024 -0.00002 2.71674 R9 2.60501 0.00001 -0.00002 0.00003 0.00001 2.60502 R10 2.04247 -0.00001 0.00008 -0.00004 0.00004 2.04251 R11 2.65935 -0.00004 0.00007 -0.00014 -0.00007 2.65928 R12 2.04898 -0.00001 0.00003 -0.00003 0.00000 2.04899 R13 2.65191 0.00001 0.00005 0.00005 0.00010 2.65200 R14 2.05190 -0.00001 0.00004 -0.00005 -0.00001 2.05189 R15 2.60678 -0.00001 -0.00003 -0.00003 -0.00006 2.60672 R16 2.04867 -0.00001 0.00004 -0.00003 0.00000 2.04867 R17 2.05070 -0.00001 0.00006 -0.00003 0.00003 2.05073 R18 2.65313 0.00009 0.00000 0.00025 0.00025 2.65338 R19 2.65120 0.00008 -0.00001 0.00019 0.00018 2.65138 R20 2.63133 -0.00003 -0.00001 -0.00006 -0.00008 2.63125 R21 2.05144 -0.00000 0.00002 -0.00001 0.00001 2.05145 R22 2.64226 -0.00002 0.00003 -0.00008 -0.00005 2.64221 R23 2.05139 -0.00000 0.00001 -0.00002 -0.00001 2.05138 R24 2.64180 0.00003 0.00000 0.00008 0.00009 2.64189 R25 2.05202 0.00000 -0.00000 0.00001 0.00001 2.05203 R26 2.63361 -0.00006 -0.00000 -0.00013 -0.00013 2.63348 R27 2.05159 -0.00000 0.00001 -0.00002 -0.00001 2.05158 R28 2.05244 0.00000 0.00006 -0.00003 0.00003 2.05248 A1 1.81927 -0.00002 0.00096 -0.00028 0.00067 1.81994 A2 2.06734 0.00011 -0.00076 0.00101 0.00024 2.06757 A3 1.88736 -0.00006 0.00001 -0.00067 -0.00067 1.88668 A4 1.96653 -0.00005 -0.00015 -0.00006 -0.00021 1.96632 A5 1.90838 0.00006 -0.00001 0.00036 0.00035 1.90873 A6 1.81170 -0.00004 0.00000 -0.00038 -0.00039 1.81130 A7 2.36618 0.00016 -0.00039 0.00080 0.00042 2.36660 A8 1.91447 -0.00009 0.00011 -0.00038 -0.00027 1.91420 A9 1.99958 -0.00007 0.00029 -0.00042 -0.00013 1.99945 A10 2.19337 -0.00002 -0.00030 0.00001 -0.00029 2.19308 A11 2.01910 0.00002 0.00038 -0.00006 0.00032 2.01941 A12 2.07072 0.00000 -0.00008 0.00005 -0.00003 2.07069 A13 2.09094 0.00001 0.00002 0.00003 0.00005 2.09099 A14 2.09477 -0.00001 -0.00019 -0.00006 -0.00025 2.09452 A15 2.09740 0.00001 0.00017 0.00003 0.00020 2.09760 A16 2.09775 -0.00001 0.00001 -0.00005 -0.00004 2.09771 A17 2.09467 -0.00001 0.00005 -0.00007 -0.00002 2.09465 A18 2.09072 0.00002 -0.00006 0.00012 0.00006 2.09078 A19 2.11860 -0.00000 0.00003 -0.00003 0.00000 2.11860 A20 2.08061 0.00002 -0.00003 0.00010 0.00007 2.08068 A21 2.08396 -0.00001 -0.00001 -0.00006 -0.00007 2.08389 A22 2.08112 0.00001 -0.00004 0.00007 0.00003 2.08115 A23 2.09883 -0.00002 -0.00002 -0.00007 -0.00009 2.09874 A24 2.10324 0.00001 0.00006 0.00000 0.00006 2.10330 A25 2.10717 -0.00001 0.00006 -0.00006 -0.00000 2.10717 A26 2.07491 0.00002 0.00001 0.00009 0.00011 2.07501 A27 2.10109 -0.00001 -0.00007 -0.00003 -0.00010 2.10099 A28 2.11091 -0.00012 -0.00007 -0.00047 -0.00054 2.11038 A29 2.07700 0.00019 0.00003 0.00079 0.00082 2.07781 A30 2.09483 -0.00008 0.00004 -0.00032 -0.00028 2.09454 A31 2.09147 0.00005 -0.00004 0.00026 0.00022 2.09169 A32 2.09993 -0.00006 0.00006 -0.00035 -0.00029 2.09964 A33 2.09154 0.00001 -0.00003 0.00009 0.00006 2.09160 A34 2.09606 -0.00001 -0.00001 -0.00009 -0.00010 2.09596 A35 2.08877 0.00002 0.00000 0.00016 0.00017 2.08893 A36 2.09835 -0.00001 0.00001 -0.00007 -0.00007 2.09828 A37 2.09668 0.00000 0.00004 -0.00002 0.00002 2.09671 A38 2.09313 0.00001 -0.00002 0.00005 0.00003 2.09316 A39 2.09337 -0.00001 -0.00002 -0.00003 -0.00005 2.09332 A40 2.09617 0.00002 -0.00005 0.00010 0.00005 2.09622 A41 2.09879 -0.00004 0.00003 -0.00023 -0.00020 2.09858 A42 2.08821 0.00002 0.00001 0.00014 0.00015 2.08836 A43 2.09092 0.00002 0.00000 0.00008 0.00008 2.09100 A44 2.09532 -0.00001 0.00005 -0.00008 -0.00003 2.09529 A45 2.09683 -0.00001 -0.00006 0.00001 -0.00006 2.09678 D1 -1.73363 0.00000 -0.00088 -0.00066 -0.00153 -1.73517 D2 1.31767 0.00000 -0.00065 -0.00067 -0.00132 1.31635 D3 0.46797 -0.00000 -0.00081 -0.00026 -0.00107 0.46690 D4 -2.76392 -0.00000 -0.00058 -0.00027 -0.00086 -2.76477 D5 2.52017 -0.00003 -0.00134 -0.00063 -0.00196 2.51821 D6 -0.71172 -0.00003 -0.00111 -0.00064 -0.00174 -0.71346 D7 1.23687 0.00004 -0.00353 0.00057 -0.00296 1.23390 D8 -1.87247 0.00005 -0.00372 0.00066 -0.00305 -1.87552 D9 -1.02667 -0.00005 -0.00316 -0.00047 -0.00363 -1.03030 D10 2.14719 -0.00004 -0.00334 -0.00038 -0.00372 2.14347 D11 -3.03166 -0.00001 -0.00305 -0.00019 -0.00324 -3.03490 D12 0.14220 -0.00001 -0.00323 -0.00009 -0.00333 0.13887 D13 -0.10383 0.00001 0.00016 0.00065 0.00081 -0.10302 D14 3.03491 0.00001 -0.00034 0.00082 0.00048 3.03539 D15 3.13125 0.00002 -0.00007 0.00066 0.00059 3.13184 D16 -0.01320 0.00001 -0.00057 0.00083 0.00026 -0.01294 D17 3.12651 0.00002 -0.00053 0.00103 0.00050 3.12701 D18 -0.02827 0.00001 -0.00074 0.00098 0.00024 -0.02803 D19 -0.01215 0.00002 -0.00001 0.00085 0.00084 -0.01131 D20 3.11625 0.00002 -0.00022 0.00080 0.00058 3.11683 D21 -3.13445 -0.00002 0.00033 -0.00090 -0.00057 -3.13501 D22 0.00167 -0.00000 0.00025 -0.00036 -0.00011 0.00156 D23 0.00450 -0.00002 -0.00013 -0.00074 -0.00087 0.00363 D24 3.14061 -0.00001 -0.00021 -0.00020 -0.00041 3.14021 D25 0.01186 -0.00001 0.00014 -0.00044 -0.00030 0.01156 D26 -3.13915 -0.00001 -0.00001 -0.00034 -0.00035 -3.13950 D27 -3.11653 -0.00000 0.00035 -0.00039 -0.00004 -3.11656 D28 0.01565 -0.00000 0.00021 -0.00029 -0.00009 0.01557 D29 -0.00387 -0.00000 -0.00012 -0.00011 -0.00024 -0.00411 D30 3.13344 0.00000 -0.00011 0.00020 0.00009 3.13352 D31 -3.13607 -0.00000 0.00002 -0.00021 -0.00019 -3.13626 D32 0.00123 0.00000 0.00003 0.00010 0.00013 0.00137 D33 -0.00388 0.00000 -0.00002 0.00023 0.00021 -0.00367 D34 3.14073 0.00000 0.00005 0.00017 0.00022 3.14095 D35 -3.14118 -0.00000 -0.00003 -0.00008 -0.00011 -3.14129 D36 0.00343 -0.00000 0.00004 -0.00014 -0.00010 0.00333 D37 0.00336 0.00001 0.00015 0.00020 0.00035 0.00372 D38 -3.13267 -0.00001 0.00023 -0.00034 -0.00012 -3.13279 D39 -3.14125 0.00001 0.00008 0.00026 0.00034 -3.14091 D40 0.00590 -0.00001 0.00015 -0.00028 -0.00013 0.00577 D41 -3.13361 0.00000 -0.00050 0.00031 -0.00019 -3.13381 D42 0.03174 0.00001 -0.00011 0.00012 0.00001 0.03175 D43 -0.02461 -0.00000 -0.00032 0.00023 -0.00009 -0.02470 D44 3.14074 0.00000 0.00007 0.00005 0.00011 3.14086 D45 3.13105 -0.00001 0.00051 -0.00037 0.00014 3.13119 D46 -0.02649 -0.00000 0.00006 -0.00004 0.00001 -0.02647 D47 0.02142 -0.00000 0.00033 -0.00027 0.00006 0.02148 D48 -3.13612 0.00000 -0.00012 0.00006 -0.00006 -3.13619 D49 0.01594 -0.00000 0.00013 -0.00012 0.00000 0.01594 D50 -3.12837 0.00000 0.00031 -0.00017 0.00014 -3.12823 D51 3.13389 -0.00001 -0.00026 0.00005 -0.00021 3.13368 D52 -0.01042 -0.00000 -0.00007 0.00001 -0.00007 -0.01049 D53 -0.00412 0.00000 0.00005 0.00006 0.00011 -0.00400 D54 3.13805 0.00000 0.00013 -0.00008 0.00005 3.13810 D55 3.14020 -0.00000 -0.00014 0.00011 -0.00003 3.14018 D56 -0.00082 -0.00000 -0.00006 -0.00003 -0.00009 -0.00090 D57 0.00091 -0.00000 -0.00004 -0.00010 -0.00014 0.00078 D58 -3.13357 -0.00000 0.00014 -0.00021 -0.00007 -3.13364 D59 -3.14125 -0.00000 -0.00011 0.00004 -0.00008 -3.14133 D60 0.00745 -0.00000 0.00006 -0.00007 -0.00001 0.00744 D61 -0.00957 0.00000 -0.00016 0.00020 0.00004 -0.00953 D62 -3.13520 -0.00000 0.00030 -0.00013 0.00017 -3.13503 D63 3.12495 0.00000 -0.00033 0.00031 -0.00002 3.12493 D64 -0.00068 -0.00000 0.00012 -0.00002 0.00011 -0.00057 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.012936 0.001800 NO RMS Displacement 0.002672 0.001200 NO Predicted change in Energy=-5.267719D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095196 0.064960 0.119738 2 6 0 -0.033147 0.013710 1.600333 3 6 0 0.982840 -0.031947 2.553400 4 6 0 2.384884 -0.160680 2.275900 5 6 0 3.290471 -0.176028 3.315122 6 6 0 2.842437 -0.079910 4.645656 7 6 0 1.477671 0.037952 4.950615 8 6 0 0.557502 0.064309 3.923296 9 1 0 -0.501712 0.163099 4.137688 10 1 0 1.152885 0.110165 5.982408 11 1 0 3.568934 -0.101198 5.452341 12 1 0 4.350760 -0.271184 3.109234 13 1 0 2.727225 -0.257780 1.255309 14 1 0 -1.038033 0.105093 2.013231 15 6 0 -0.333549 1.537328 -0.195781 16 6 0 0.677933 2.490666 0.003159 17 6 0 0.432977 3.830998 -0.283683 18 6 0 -0.823198 4.229730 -0.750582 19 6 0 -1.835854 3.283798 -0.935572 20 6 0 -1.596957 1.939972 -0.654292 21 1 0 -2.381413 1.203769 -0.803619 22 1 0 -2.809577 3.590385 -1.305029 23 1 0 -1.012375 5.276176 -0.970373 24 1 0 1.220750 4.564070 -0.140764 25 1 0 1.656972 2.184478 0.358428 26 35 0 1.407187 -0.702895 -0.914332 27 1 0 -0.957682 -0.518141 -0.203455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482780 0.000000 3 C 2.663506 1.393791 0.000000 4 C 3.294047 2.516680 1.435028 0.000000 5 C 4.661683 3.744722 2.434366 1.378515 0.000000 6 C 5.397648 4.189480 2.799631 2.414875 1.407229 7 C 5.080552 3.675262 2.448751 2.831358 2.450891 8 C 3.859154 2.397412 1.437634 2.470599 2.810117 9 H 4.039655 2.584578 2.179887 3.450149 3.895160 10 H 5.994218 4.540767 3.436162 3.915276 3.430101 11 H 6.472257 5.275051 3.885426 3.390470 2.156582 12 H 5.368110 4.645061 3.421852 2.138066 1.084278 13 H 3.059370 2.795068 2.186074 1.080848 2.136998 14 H 2.115625 1.090243 2.096304 3.443253 4.528785 15 C 1.524543 2.374379 3.428338 4.047508 5.328747 16 C 2.548602 3.031816 3.600038 3.886988 4.990562 17 C 3.824233 4.282345 4.824286 5.127855 6.096960 18 C 4.316567 4.891401 5.686823 6.223109 7.270689 19 C 3.808476 4.513761 5.577824 6.323971 7.504532 20 C 2.523901 3.352509 4.564329 5.371575 6.642338 21 H 2.715928 3.565049 4.910679 5.836330 7.144098 22 H 4.671879 5.379804 6.510852 7.340025 8.528907 23 H 5.402438 5.938095 6.676379 7.186033 8.161280 24 H 4.694844 5.030850 5.332775 5.433115 6.220564 25 H 2.760330 3.018454 3.191378 3.115497 4.120964 26 Br 1.978902 2.985234 3.557443 3.380454 4.659681 27 H 1.090112 2.095538 3.406209 4.177048 5.526683 6 7 8 9 10 6 C 0.000000 7 C 1.403381 0.000000 8 C 2.400735 1.379416 0.000000 9 H 3.391227 2.143471 1.085200 0.000000 10 H 2.162781 1.084112 2.143951 2.478606 0.000000 11 H 1.085814 2.155104 3.381433 4.285828 2.482526 12 H 2.161531 3.426498 3.894106 4.979238 4.315897 13 H 3.396964 3.912049 3.453924 4.348711 4.995938 14 H 4.692753 3.868010 2.489125 2.191877 4.533709 15 C 6.011810 5.658095 4.464364 4.549256 6.512780 16 C 5.731118 5.579669 4.611853 4.889117 6.453200 17 C 6.737884 6.548012 5.648197 5.820279 7.323030 18 C 7.818520 7.441011 6.411099 6.366791 8.136884 19 C 8.021910 7.494142 6.300941 6.103823 8.176977 20 C 7.202610 6.669782 5.395750 5.226845 7.413205 21 H 7.657091 7.025871 5.681489 5.388208 7.728998 22 H 8.990383 8.374566 7.148833 6.833425 8.995542 23 H 8.665277 8.288391 7.319568 7.245456 8.928449 24 H 6.863398 6.817176 6.099535 6.374996 7.571995 25 H 4.991303 5.072268 4.290948 4.798823 6.015483 26 Br 5.775943 5.911973 4.971238 5.469620 6.949155 27 H 6.176312 5.727532 4.434535 4.417864 6.566138 11 12 13 14 15 11 H 0.000000 12 H 2.475944 0.000000 13 H 4.283465 2.464363 0.000000 14 H 5.752754 5.511978 3.857887 0.000000 15 C 7.058004 6.011372 3.833590 2.725312 0.000000 16 C 6.690981 5.546637 3.649854 3.560321 1.404111 17 C 7.628785 6.609751 4.934590 4.617581 2.419961 18 C 8.747800 7.869323 6.063567 4.969653 2.792237 19 C 9.026370 8.201984 6.177736 4.408642 2.419580 20 C 8.254923 7.377579 5.212987 3.285552 1.403051 21 H 8.731930 7.925154 5.698552 3.308535 2.162053 22 H 9.998762 9.255694 7.212481 5.128009 3.402380 23 H 9.547555 8.728094 7.040096 5.970147 3.878116 24 H 7.652549 6.613557 5.241062 5.442818 3.402946 25 H 5.901513 4.566586 2.813266 3.784873 2.165208 26 Br 6.750534 5.004006 2.578365 3.899047 2.926616 27 H 7.256178 6.262144 3.971690 2.304034 2.148152 16 17 18 19 20 16 C 0.000000 17 C 1.392397 0.000000 18 C 2.417821 1.398198 0.000000 19 C 2.798106 2.423217 1.398028 0.000000 20 C 2.431178 2.798922 2.418877 1.393578 0.000000 21 H 3.415639 3.885030 3.404011 2.154430 1.086124 22 H 3.883743 3.408108 2.159138 1.085648 2.148900 23 H 3.400584 2.156183 1.085885 2.156131 3.401750 24 H 2.148108 1.085544 2.159024 3.407879 3.884465 25 H 1.085581 2.149767 3.400618 3.883655 3.416641 26 Br 3.401828 4.680063 5.415923 5.139211 4.009644 27 H 3.430867 4.566769 4.781184 3.970129 2.579583 21 22 23 24 25 21 H 0.000000 22 H 2.476020 0.000000 23 H 4.299602 2.486729 0.000000 24 H 4.970571 4.306636 2.486402 0.000000 25 H 4.315171 4.969278 4.295314 2.470210 0.000000 26 Br 4.242772 6.030423 6.450327 5.326733 3.165318 27 H 2.313478 4.639286 5.845107 5.529771 3.802141 26 27 26 Br 0.000000 27 H 2.476304 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661683 0.633634 -0.937840 2 6 0 0.525063 -0.219236 -1.188605 3 6 0 1.740125 -0.448796 -0.545504 4 6 0 2.225292 0.260369 0.603846 5 6 0 3.442351 -0.079104 1.155053 6 6 0 4.214728 -1.108365 0.585535 7 6 0 3.772536 -1.814698 -0.543641 8 6 0 2.552979 -1.495123 -1.103411 9 1 0 2.189393 -2.034907 -1.971799 10 1 0 4.382879 -2.603982 -0.967679 11 1 0 5.174433 -1.357622 1.028058 12 1 0 3.811309 0.453173 2.024657 13 1 0 1.642784 1.066325 1.027345 14 1 0 0.341825 -0.858352 -2.052657 15 6 0 -1.677048 -0.311579 -0.305512 16 6 0 -1.493261 -0.800700 0.997756 17 6 0 -2.430047 -1.670278 1.550058 18 6 0 -3.541320 -2.070729 0.801948 19 6 0 -3.718290 -1.595899 -0.501010 20 6 0 -2.786956 -0.722307 -1.059143 21 1 0 -2.927115 -0.348297 -2.069162 22 1 0 -4.584351 -1.899878 -1.080809 23 1 0 -4.268572 -2.751537 1.234096 24 1 0 -2.291875 -2.037035 2.562383 25 1 0 -0.635833 -0.486603 1.584822 26 35 0 -0.422337 2.301043 0.100677 27 1 0 -1.039882 0.979089 -1.900113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6005929 0.3232788 0.2461373 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1208.9130871199 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515394/Gau-26813.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000137 -0.000039 -0.000040 Ang= -0.02 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= 14678832. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1820 343. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2204 2203. Error on total polarization charges = 0.00914 SCF Done: E(RB3LYP) = -3112.21308837 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0069 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 0.000038023 -0.000032449 0.000025902 2 6 -0.000005857 0.000026463 0.000009700 3 6 0.000024218 0.000003926 0.000095591 4 6 -0.000029705 -0.000010885 -0.000035541 5 6 0.000023611 -0.000001191 0.000026333 6 6 0.000011360 0.000008104 -0.000018063 7 6 0.000020579 -0.000006679 -0.000000585 8 6 -0.000044363 -0.000014459 -0.000048393 9 1 0.000017836 -0.000004957 -0.000003461 10 1 0.000009694 0.000001081 -0.000007895 11 1 -0.000007768 0.000002662 -0.000004342 12 1 -0.000005761 0.000007663 -0.000009314 13 1 0.000013643 0.000024353 0.000013711 14 1 0.000023537 0.000015075 -0.000016981 15 6 -0.000066578 -0.000038075 -0.000028139 16 6 0.000001773 0.000029149 -0.000004629 17 6 -0.000007002 0.000000727 0.000006490 18 6 0.000003034 0.000016228 0.000005453 19 6 0.000009313 -0.000040445 0.000011159 20 6 -0.000000293 0.000038073 -0.000012875 21 1 0.000006534 -0.000005998 0.000008173 22 1 -0.000005444 -0.000000196 0.000005596 23 1 -0.000017602 -0.000003738 0.000002108 24 1 -0.000010236 0.000002011 0.000004411 25 1 -0.000006852 -0.000006486 -0.000003554 26 35 -0.000010948 0.000020609 -0.000028578 27 1 0.000015251 -0.000030568 0.000007722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095591 RMS 0.000022315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072670 RMS 0.000016441 Search for a local minimum. Step number 7 out of a maximum of 147 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= -6.23D-07 DEPred=-5.27D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 9.38D-03 DXMaxT set to 5.55D-01 ITU= 0 1 1 0 1 1 0 Eigenvalues --- 0.00211 0.00891 0.01375 0.01463 0.01629 Eigenvalues --- 0.01896 0.01959 0.02012 0.02020 0.02050 Eigenvalues --- 0.02073 0.02089 0.02100 0.02119 0.02130 Eigenvalues --- 0.02139 0.02147 0.02163 0.02171 0.02199 Eigenvalues --- 0.02225 0.02485 0.05408 0.07593 0.09640 Eigenvalues --- 0.12780 0.15447 0.15975 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16027 Eigenvalues --- 0.16052 0.16164 0.17209 0.18516 0.20890 Eigenvalues --- 0.22002 0.22004 0.22078 0.22394 0.23689 Eigenvalues --- 0.24119 0.24961 0.29221 0.33615 0.34759 Eigenvalues --- 0.34954 0.35186 0.35237 0.35308 0.35327 Eigenvalues --- 0.35347 0.35349 0.35361 0.35404 0.35618 Eigenvalues --- 0.35822 0.38679 0.39645 0.41365 0.41982 Eigenvalues --- 0.43054 0.43765 0.44540 0.44840 0.46026 Eigenvalues --- 0.46323 0.46702 0.47636 0.49138 0.60228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.32489318D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.13797 -1.09891 -0.16423 0.05813 0.06656 RFO-DIIS coefs: -0.02243 0.02290 Iteration 1 RMS(Cart)= 0.00198718 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80205 0.00002 -0.00011 0.00014 0.00003 2.80208 R2 2.88097 0.00002 -0.00012 0.00006 -0.00006 2.88091 R3 3.73958 -0.00000 -0.00003 -0.00012 -0.00014 3.73944 R4 2.06001 0.00000 0.00000 0.00008 0.00008 2.06009 R5 2.63388 0.00001 0.00015 -0.00006 0.00009 2.63398 R6 2.06026 -0.00002 -0.00011 0.00003 -0.00008 2.06018 R7 2.71181 -0.00001 -0.00007 0.00003 -0.00005 2.71176 R8 2.71674 -0.00005 -0.00022 0.00005 -0.00017 2.71657 R9 2.60502 0.00001 0.00003 0.00001 0.00004 2.60506 R10 2.04251 -0.00001 0.00007 -0.00009 -0.00002 2.04248 R11 2.65928 -0.00002 -0.00010 0.00003 -0.00007 2.65921 R12 2.04899 -0.00001 -0.00002 -0.00000 -0.00002 2.04897 R13 2.65200 -0.00000 0.00008 -0.00005 0.00003 2.65203 R14 2.05189 -0.00001 -0.00004 0.00002 -0.00003 2.05186 R15 2.60672 0.00001 -0.00002 0.00004 0.00002 2.60674 R16 2.04867 -0.00001 -0.00002 0.00000 -0.00002 2.04866 R17 2.05073 -0.00001 -0.00002 -0.00001 -0.00003 2.05070 R18 2.65338 0.00002 0.00032 -0.00019 0.00013 2.65351 R19 2.65138 -0.00001 0.00025 -0.00024 0.00001 2.65139 R20 2.63125 -0.00001 -0.00010 0.00005 -0.00005 2.63120 R21 2.05145 -0.00000 -0.00001 0.00001 0.00000 2.05145 R22 2.64221 -0.00001 -0.00007 0.00005 -0.00003 2.64219 R23 2.05138 -0.00000 -0.00002 0.00001 -0.00001 2.05138 R24 2.64189 0.00001 0.00010 -0.00005 0.00006 2.64194 R25 2.05203 -0.00000 0.00001 -0.00001 -0.00000 2.05203 R26 2.63348 -0.00002 -0.00016 0.00006 -0.00011 2.63337 R27 2.05158 -0.00000 -0.00002 0.00002 -0.00000 2.05157 R28 2.05248 -0.00001 -0.00002 0.00003 0.00001 2.05249 A1 1.81994 -0.00001 -0.00016 -0.00004 -0.00019 1.81975 A2 2.06757 0.00006 0.00032 0.00020 0.00053 2.06811 A3 1.88668 -0.00003 -0.00060 0.00030 -0.00028 1.88641 A4 1.96632 -0.00003 0.00004 -0.00022 -0.00017 1.96615 A5 1.90873 0.00002 0.00042 -0.00014 0.00028 1.90901 A6 1.81130 -0.00001 -0.00006 -0.00011 -0.00016 1.81115 A7 2.36660 0.00007 0.00009 0.00038 0.00047 2.36707 A8 1.91420 -0.00004 -0.00003 -0.00028 -0.00031 1.91389 A9 1.99945 -0.00003 -0.00002 -0.00008 -0.00010 1.99935 A10 2.19308 -0.00000 -0.00051 0.00030 -0.00021 2.19287 A11 2.01941 -0.00003 0.00037 -0.00031 0.00006 2.01947 A12 2.07069 0.00003 0.00014 0.00001 0.00015 2.07084 A13 2.09099 -0.00001 0.00000 -0.00002 -0.00002 2.09097 A14 2.09452 0.00002 -0.00020 0.00024 0.00004 2.09456 A15 2.09760 -0.00001 0.00019 -0.00021 -0.00001 2.09758 A16 2.09771 -0.00001 -0.00007 0.00000 -0.00007 2.09764 A17 2.09465 -0.00000 -0.00006 0.00001 -0.00005 2.09460 A18 2.09078 0.00001 0.00014 -0.00001 0.00012 2.09090 A19 2.11860 0.00000 -0.00001 0.00003 0.00002 2.11863 A20 2.08068 0.00001 0.00010 -0.00002 0.00008 2.08077 A21 2.08389 -0.00001 -0.00009 -0.00001 -0.00010 2.08379 A22 2.08115 0.00001 0.00007 -0.00000 0.00006 2.08121 A23 2.09874 -0.00001 -0.00009 0.00001 -0.00008 2.09866 A24 2.10330 -0.00000 0.00002 -0.00000 0.00002 2.10331 A25 2.10717 -0.00002 -0.00012 -0.00002 -0.00014 2.10702 A26 2.07501 0.00001 0.00016 -0.00004 0.00012 2.07514 A27 2.10099 0.00001 -0.00004 0.00006 0.00002 2.10101 A28 2.11038 -0.00005 -0.00054 0.00013 -0.00040 2.10997 A29 2.07781 0.00007 0.00091 -0.00038 0.00054 2.07835 A30 2.09454 -0.00002 -0.00037 0.00023 -0.00014 2.09440 A31 2.09169 0.00002 0.00029 -0.00013 0.00016 2.09185 A32 2.09964 -0.00002 -0.00035 0.00011 -0.00024 2.09940 A33 2.09160 0.00000 0.00005 0.00003 0.00008 2.09169 A34 2.09596 -0.00001 -0.00011 0.00003 -0.00008 2.09588 A35 2.08893 0.00000 0.00019 -0.00013 0.00006 2.08899 A36 2.09828 0.00001 -0.00008 0.00010 0.00002 2.09831 A37 2.09671 -0.00001 0.00001 -0.00005 -0.00005 2.09666 A38 2.09316 0.00001 0.00004 0.00006 0.00010 2.09326 A39 2.09332 -0.00000 -0.00005 -0.00001 -0.00006 2.09326 A40 2.09622 0.00002 0.00009 0.00002 0.00011 2.09633 A41 2.09858 -0.00002 -0.00026 0.00010 -0.00015 2.09843 A42 2.08836 -0.00000 0.00017 -0.00012 0.00004 2.08840 A43 2.09100 -0.00000 0.00009 -0.00009 0.00000 2.09100 A44 2.09529 -0.00001 -0.00007 0.00003 -0.00004 2.09525 A45 2.09678 0.00001 -0.00003 0.00007 0.00004 2.09682 D1 -1.73517 -0.00001 -0.00232 -0.00046 -0.00278 -1.73794 D2 1.31635 -0.00000 -0.00167 -0.00018 -0.00185 1.31450 D3 0.46690 -0.00002 -0.00215 -0.00064 -0.00280 0.46410 D4 -2.76477 -0.00001 -0.00151 -0.00037 -0.00187 -2.76664 D5 2.51821 -0.00002 -0.00245 -0.00042 -0.00288 2.51533 D6 -0.71346 -0.00001 -0.00180 -0.00014 -0.00195 -0.71541 D7 1.23390 0.00002 0.00047 -0.00032 0.00015 1.23405 D8 -1.87552 0.00003 0.00021 0.00030 0.00052 -1.87500 D9 -1.03030 -0.00002 0.00014 -0.00040 -0.00027 -1.03057 D10 2.14347 -0.00002 -0.00012 0.00022 0.00010 2.14357 D11 -3.03490 -0.00000 -0.00009 -0.00006 -0.00015 -3.03505 D12 0.13887 0.00000 -0.00034 0.00057 0.00023 0.13910 D13 -0.10302 0.00001 0.00040 0.00036 0.00076 -0.10226 D14 3.03539 0.00002 0.00080 0.00077 0.00158 3.03696 D15 3.13184 0.00000 -0.00027 0.00008 -0.00019 3.13164 D16 -0.01294 0.00001 0.00013 0.00049 0.00062 -0.01232 D17 3.12701 0.00001 0.00114 -0.00012 0.00102 3.12803 D18 -0.02803 0.00001 0.00089 0.00044 0.00134 -0.02669 D19 -0.01131 0.00000 0.00073 -0.00054 0.00019 -0.01113 D20 3.11683 0.00001 0.00048 0.00002 0.00050 3.11733 D21 -3.13501 -0.00001 -0.00104 0.00019 -0.00084 -3.13586 D22 0.00156 -0.00001 -0.00046 -0.00036 -0.00082 0.00074 D23 0.00363 0.00000 -0.00067 0.00058 -0.00009 0.00354 D24 3.14021 0.00000 -0.00009 0.00003 -0.00007 3.14014 D25 0.01156 -0.00000 -0.00036 0.00020 -0.00015 0.01140 D26 -3.13950 0.00000 -0.00039 0.00035 -0.00004 -3.13953 D27 -3.11656 -0.00001 -0.00011 -0.00036 -0.00047 -3.11703 D28 0.01557 -0.00001 -0.00013 -0.00022 -0.00035 0.01522 D29 -0.00411 0.00000 -0.00010 0.00012 0.00002 -0.00409 D30 3.13352 0.00000 0.00015 -0.00017 -0.00002 3.13350 D31 -3.13626 -0.00000 -0.00007 -0.00002 -0.00010 -3.13636 D32 0.00137 -0.00000 0.00018 -0.00031 -0.00014 0.00123 D33 -0.00367 0.00000 0.00017 -0.00009 0.00008 -0.00359 D34 3.14095 0.00000 0.00013 -0.00002 0.00011 3.14106 D35 -3.14129 0.00000 -0.00008 0.00020 0.00012 -3.14117 D36 0.00333 0.00000 -0.00012 0.00027 0.00015 0.00348 D37 0.00372 -0.00000 0.00022 -0.00027 -0.00005 0.00367 D38 -3.13279 -0.00000 -0.00036 0.00030 -0.00007 -3.13285 D39 -3.14091 -0.00000 0.00026 -0.00034 -0.00008 -3.14099 D40 0.00577 -0.00000 -0.00032 0.00023 -0.00010 0.00567 D41 -3.13381 0.00001 -0.00018 0.00062 0.00044 -3.13337 D42 0.03175 0.00000 -0.00003 0.00055 0.00052 0.03227 D43 -0.02470 0.00000 0.00010 -0.00002 0.00008 -0.02462 D44 3.14086 0.00000 0.00025 -0.00009 0.00016 3.14102 D45 3.13119 -0.00001 0.00010 -0.00049 -0.00038 3.13081 D46 -0.02647 -0.00000 0.00009 -0.00032 -0.00022 -0.02670 D47 0.02148 -0.00000 -0.00014 0.00013 -0.00001 0.02147 D48 -3.13619 0.00000 -0.00015 0.00031 0.00015 -3.13604 D49 0.01594 -0.00000 -0.00003 -0.00006 -0.00008 0.01586 D50 -3.12823 -0.00000 0.00006 -0.00010 -0.00004 -3.12827 D51 3.13368 -0.00000 -0.00018 0.00001 -0.00017 3.13351 D52 -0.01049 -0.00000 -0.00010 -0.00003 -0.00013 -0.01062 D53 -0.00400 -0.00000 -0.00000 0.00003 0.00002 -0.00398 D54 3.13810 -0.00000 -0.00001 0.00002 0.00001 3.13811 D55 3.14018 0.00000 -0.00009 0.00007 -0.00002 3.14016 D56 -0.00090 -0.00000 -0.00010 0.00006 -0.00003 -0.00094 D57 0.00078 0.00000 -0.00004 0.00008 0.00005 0.00082 D58 -3.13364 -0.00000 -0.00004 -0.00007 -0.00011 -3.13375 D59 -3.14133 0.00000 -0.00003 0.00009 0.00006 -3.14127 D60 0.00744 -0.00000 -0.00003 -0.00007 -0.00009 0.00734 D61 -0.00953 0.00000 0.00010 -0.00016 -0.00006 -0.00959 D62 -3.13503 -0.00000 0.00012 -0.00033 -0.00022 -3.13525 D63 3.12493 0.00000 0.00010 -0.00000 0.00010 3.12503 D64 -0.00057 -0.00000 0.00011 -0.00018 -0.00006 -0.00063 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008324 0.001800 NO RMS Displacement 0.001987 0.001200 NO Predicted change in Energy=-2.027698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093968 0.065867 0.119880 2 6 0 -0.031854 0.015886 1.600533 3 6 0 0.983734 -0.030751 2.554050 4 6 0 2.385631 -0.161456 2.276866 5 6 0 3.290897 -0.178845 3.316364 6 6 0 2.842541 -0.082688 4.646746 7 6 0 1.477849 0.037239 4.951297 8 6 0 0.558001 0.065536 3.923729 9 1 0 -0.501107 0.165875 4.137852 10 1 0 1.152916 0.109545 5.983028 11 1 0 3.568627 -0.105603 5.453738 12 1 0 4.351078 -0.275533 3.110684 13 1 0 2.728166 -0.258148 1.256314 14 1 0 -1.036715 0.108567 2.013095 15 6 0 -0.333708 1.537782 -0.196545 16 6 0 0.677343 2.491805 0.001786 17 6 0 0.431683 3.831960 -0.285155 18 6 0 -0.824847 4.229940 -0.751699 19 6 0 -1.837048 3.283375 -0.936161 20 6 0 -1.597459 1.939768 -0.654700 21 1 0 -2.381660 1.203166 -0.803448 22 1 0 -2.811050 3.589507 -1.305256 23 1 0 -1.014761 5.276223 -0.971633 24 1 0 1.219134 4.565452 -0.142641 25 1 0 1.656655 2.186006 0.356640 26 35 0 1.408604 -0.701095 -0.914433 27 1 0 -0.955946 -0.518483 -0.202555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482798 0.000000 3 C 2.663824 1.393840 0.000000 4 C 3.294339 2.516567 1.435002 0.000000 5 C 4.662050 3.744686 2.434350 1.378538 0.000000 6 C 5.397932 4.189425 2.799507 2.414810 1.407191 7 C 5.080749 3.675225 2.448584 2.831277 2.450885 8 C 3.859317 2.397422 1.437546 2.470610 2.810219 9 H 4.039785 2.584702 2.179872 3.450170 3.895249 10 H 5.994425 4.540784 3.436014 3.915185 3.430048 11 H 6.472561 5.274980 3.885288 3.390445 2.156586 12 H 5.368416 4.644952 3.421807 2.138048 1.084267 13 H 3.059560 2.794869 2.186063 1.080835 2.136999 14 H 2.115386 1.090202 2.096248 3.443100 4.528724 15 C 1.524511 2.374189 3.429537 4.049688 5.331520 16 C 2.548341 3.031357 3.601558 3.890248 4.994945 17 C 3.824110 4.281718 4.825597 5.131202 6.101853 18 C 4.316635 4.890816 5.687920 6.226053 7.275018 19 C 3.808662 4.513316 5.578693 6.326249 7.507781 20 C 2.524276 3.352390 4.565258 5.373475 6.644841 21 H 2.716527 3.565157 4.911335 5.837601 7.145678 22 H 4.672215 5.379434 6.511597 7.342126 8.531918 23 H 5.402506 5.937448 6.677454 7.189142 8.165990 24 H 4.694616 5.030127 5.334101 5.436763 6.226177 25 H 2.759660 3.017906 3.193031 3.119175 4.125923 26 Br 1.978827 2.985639 3.558125 3.380855 4.659981 27 H 1.090154 2.095381 3.405747 4.176258 5.525742 6 7 8 9 10 6 C 0.000000 7 C 1.403395 0.000000 8 C 2.400801 1.379426 0.000000 9 H 3.391274 2.143480 1.085185 0.000000 10 H 2.162738 1.084104 2.143963 2.478637 0.000000 11 H 1.085800 2.155041 3.381433 4.285789 2.482357 12 H 2.161564 3.426532 3.894200 4.979318 4.315887 13 H 3.396896 3.911961 3.453909 4.348708 4.995842 14 H 4.692688 3.867965 2.489075 2.191975 4.533746 15 C 6.014312 5.659827 4.465345 4.549412 6.514372 16 C 5.735133 5.582415 4.613313 4.889349 6.455741 17 C 6.742430 6.550939 5.649479 5.820074 7.325754 18 C 7.822513 7.443475 6.412033 6.366250 8.139150 19 C 8.024824 7.495872 6.301530 6.103209 8.178525 20 C 7.204809 6.671157 5.396366 5.226590 7.414426 21 H 7.658349 7.026541 5.681725 5.387847 7.729520 22 H 8.993022 8.376021 7.149207 6.832607 8.996791 23 H 8.669653 8.291028 7.320479 7.244745 8.930884 24 H 6.868689 6.820546 6.100959 6.374804 7.575177 25 H 4.995830 5.075435 4.292733 4.799420 6.018446 26 Br 5.776272 5.912421 4.971826 5.470304 6.949640 27 H 6.175285 5.726637 4.433884 4.417506 6.565300 11 12 13 14 15 11 H 0.000000 12 H 2.476087 0.000000 13 H 4.283458 2.464312 0.000000 14 H 5.752658 5.511855 3.857658 0.000000 15 C 7.060781 6.014407 3.835523 2.723855 0.000000 16 C 6.695508 5.551553 3.652665 3.558537 1.404179 17 C 7.634115 6.615503 4.937504 4.615388 2.420109 18 C 8.752543 7.874484 6.066214 4.967363 2.792334 19 C 9.029801 8.205832 6.179847 4.406592 2.419537 20 C 8.257422 7.380432 5.214772 3.284032 1.403057 21 H 8.733336 7.926962 5.699857 3.307557 2.162037 22 H 10.001906 9.259327 7.214500 5.126077 3.402358 23 H 9.552847 8.733815 7.042905 5.967726 3.878213 24 H 7.658872 6.620297 5.244175 5.440577 3.403088 25 H 5.906566 4.572073 2.816281 3.783363 2.165121 26 Br 6.750846 5.004081 2.578680 3.899430 2.926360 27 H 7.255059 6.261077 3.970989 2.304087 2.148358 16 17 18 19 20 16 C 0.000000 17 C 1.392372 0.000000 18 C 2.417732 1.398185 0.000000 19 C 2.797944 2.423200 1.398057 0.000000 20 C 2.431140 2.798995 2.418931 1.393521 0.000000 21 H 3.415624 3.885110 3.404072 2.154410 1.086130 22 H 3.883580 3.408036 2.159070 1.085646 2.148875 23 H 3.400550 2.156234 1.085885 2.156122 3.401752 24 H 2.148117 1.085541 2.159023 3.407880 3.884536 25 H 1.085581 2.149796 3.400578 3.883492 3.416533 26 Br 3.401296 4.679632 5.415708 5.139137 4.009743 27 H 3.430922 4.567132 4.781869 3.970975 2.580499 21 22 23 24 25 21 H 0.000000 22 H 2.476048 0.000000 23 H 4.299593 2.486558 0.000000 24 H 4.970649 4.306568 2.486505 0.000000 25 H 4.315062 4.969115 4.295371 2.470317 0.000000 26 Br 4.243186 6.030546 6.450140 5.326169 3.164255 27 H 2.314694 4.640361 5.845816 5.530005 3.801663 26 27 26 Br 0.000000 27 H 2.476129 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661143 0.632580 -0.937695 2 6 0 0.524929 -0.221769 -1.186714 3 6 0 1.740506 -0.450568 -0.544209 4 6 0 2.226829 0.260972 0.603149 5 6 0 3.444767 -0.076948 1.153425 6 6 0 4.216666 -1.107063 0.584900 7 6 0 3.773171 -1.815791 -0.542279 8 6 0 2.552799 -1.497722 -1.101154 9 1 0 2.188286 -2.039327 -1.968000 10 1 0 4.383207 -2.605768 -0.965449 11 1 0 5.177072 -1.355180 1.026511 12 1 0 3.814592 0.457174 2.021514 13 1 0 1.644410 1.067280 1.026069 14 1 0 0.340767 -0.862544 -2.049288 15 6 0 -1.677880 -0.311246 -0.305580 16 6 0 -1.495253 -0.799190 0.998367 17 6 0 -2.432584 -1.667968 1.550937 18 6 0 -3.543452 -2.068807 0.802459 19 6 0 -3.719340 -1.595136 -0.501098 20 6 0 -2.787422 -0.722434 -1.059509 21 1 0 -2.926696 -0.349524 -2.070063 22 1 0 -4.585078 -1.899561 -1.081142 23 1 0 -4.271253 -2.748992 1.234664 24 1 0 -2.295201 -2.033765 2.563715 25 1 0 -0.638160 -0.484558 1.585635 26 35 0 -0.421991 2.300677 0.099617 27 1 0 -1.037830 0.977626 -1.900756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6009158 0.3230794 0.2460285 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1208.8464568859 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515394/Gau-26813.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000368 0.000019 0.000100 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= 14665563. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 180. Iteration 1 A*A^-1 deviation from orthogonality is 4.64D-15 for 1414 152. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 180. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1392 171. Error on total polarization charges = 0.00914 SCF Done: E(RB3LYP) = -3112.21308830 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0069 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 -0.000001877 -0.000042036 0.000018715 2 6 0.000024678 -0.000005391 0.000028077 3 6 -0.000001647 -0.000018733 -0.000032834 4 6 -0.000005903 0.000010358 -0.000013071 5 6 0.000008465 0.000003616 -0.000006849 6 6 -0.000004897 -0.000000696 0.000001633 7 6 0.000015337 -0.000003779 -0.000000117 8 6 -0.000013003 0.000011186 0.000007179 9 1 0.000007696 -0.000008867 -0.000006251 10 1 0.000003903 -0.000002940 -0.000002738 11 1 0.000005502 0.000006811 -0.000003054 12 1 0.000002169 0.000007838 -0.000002577 13 1 0.000008130 0.000009324 0.000003669 14 1 -0.000003295 0.000019866 -0.000003655 15 6 -0.000020005 0.000060158 -0.000017370 16 6 -0.000000620 -0.000036092 0.000001181 17 6 -0.000020160 0.000016017 -0.000006196 18 6 -0.000010874 -0.000004679 0.000004525 19 6 0.000001679 0.000025898 0.000005289 20 6 0.000011558 -0.000049952 0.000007531 21 1 0.000004743 -0.000002918 0.000002873 22 1 -0.000009617 -0.000010199 0.000000617 23 1 -0.000011287 -0.000003509 0.000003222 24 1 -0.000006924 0.000000790 0.000005936 25 1 0.000000623 0.000007657 -0.000001830 26 35 0.000010513 0.000015219 -0.000001990 27 1 0.000005114 -0.000004946 0.000008083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060158 RMS 0.000014852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040968 RMS 0.000007262 Search for a local minimum. Step number 8 out of a maximum of 147 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= 7.35D-08 DEPred=-2.03D-07 R=-3.63D-01 Trust test=-3.63D-01 RLast= 6.79D-03 DXMaxT set to 2.77D-01 ITU= -1 0 1 1 0 1 1 0 Eigenvalues --- 0.00201 0.00476 0.01376 0.01491 0.01632 Eigenvalues --- 0.01893 0.01960 0.02010 0.02021 0.02028 Eigenvalues --- 0.02085 0.02092 0.02100 0.02121 0.02132 Eigenvalues --- 0.02141 0.02156 0.02162 0.02173 0.02202 Eigenvalues --- 0.02226 0.02456 0.05437 0.07646 0.09673 Eigenvalues --- 0.13039 0.15777 0.15945 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16051 Eigenvalues --- 0.16127 0.16184 0.17190 0.18674 0.21991 Eigenvalues --- 0.22000 0.22019 0.22085 0.22901 0.23925 Eigenvalues --- 0.24629 0.25773 0.28990 0.33592 0.34790 Eigenvalues --- 0.35043 0.35192 0.35237 0.35304 0.35322 Eigenvalues --- 0.35347 0.35349 0.35372 0.35403 0.35660 Eigenvalues --- 0.35796 0.38598 0.39808 0.41817 0.42054 Eigenvalues --- 0.43686 0.43966 0.44446 0.45006 0.45993 Eigenvalues --- 0.46324 0.46666 0.48288 0.49119 0.61717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.61029951D-07. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.41146 0.02624 -0.44522 -0.02717 0.02125 RFO-DIIS coefs: 0.01005 0.00338 0.00000 Iteration 1 RMS(Cart)= 0.00131213 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80208 -0.00001 0.00001 -0.00003 -0.00002 2.80207 R2 2.88091 0.00002 -0.00004 0.00005 0.00001 2.88092 R3 3.73944 0.00000 -0.00005 0.00004 -0.00001 3.73943 R4 2.06009 -0.00000 0.00003 -0.00000 0.00003 2.06012 R5 2.63398 -0.00004 0.00009 -0.00013 -0.00003 2.63394 R6 2.06018 0.00001 -0.00009 0.00007 -0.00001 2.06017 R7 2.71176 -0.00001 -0.00004 0.00002 -0.00002 2.71174 R8 2.71657 0.00000 -0.00014 0.00009 -0.00005 2.71652 R9 2.60506 -0.00000 0.00002 -0.00001 0.00001 2.60507 R10 2.04248 -0.00000 -0.00001 -0.00001 -0.00002 2.04246 R11 2.65921 0.00000 -0.00007 0.00005 -0.00002 2.65918 R12 2.04897 -0.00000 -0.00002 0.00001 -0.00001 2.04896 R13 2.65203 -0.00000 0.00003 -0.00002 0.00001 2.65204 R14 2.05186 -0.00000 -0.00003 0.00002 -0.00001 2.05185 R15 2.60674 0.00000 -0.00000 0.00000 0.00000 2.60674 R16 2.04866 -0.00000 -0.00002 0.00001 -0.00001 2.04865 R17 2.05070 -0.00001 -0.00003 0.00001 -0.00002 2.05068 R18 2.65351 -0.00001 0.00015 -0.00011 0.00004 2.65355 R19 2.65139 -0.00003 0.00008 -0.00011 -0.00003 2.65136 R20 2.63120 0.00002 -0.00005 0.00005 0.00001 2.63121 R21 2.05145 0.00000 -0.00001 0.00001 0.00000 2.05146 R22 2.64219 -0.00000 -0.00004 0.00002 -0.00002 2.64217 R23 2.05138 0.00000 -0.00001 0.00001 -0.00000 2.05138 R24 2.64194 -0.00001 0.00005 -0.00003 0.00001 2.64196 R25 2.05203 -0.00000 0.00000 -0.00000 -0.00000 2.05202 R26 2.63337 0.00002 -0.00009 0.00008 -0.00001 2.63337 R27 2.05157 0.00000 -0.00001 0.00001 0.00000 2.05158 R28 2.05249 -0.00001 -0.00001 -0.00000 -0.00001 2.05248 A1 1.81975 0.00001 -0.00004 0.00007 0.00003 1.81978 A2 2.06811 0.00000 0.00042 -0.00019 0.00023 2.06833 A3 1.88641 -0.00001 -0.00036 0.00014 -0.00022 1.88619 A4 1.96615 -0.00001 -0.00012 -0.00002 -0.00014 1.96601 A5 1.90901 -0.00000 0.00028 -0.00016 0.00012 1.90912 A6 1.81115 0.00001 -0.00018 0.00016 -0.00002 1.81113 A7 2.36707 -0.00001 0.00035 -0.00017 0.00019 2.36725 A8 1.91389 -0.00000 -0.00022 0.00006 -0.00016 1.91373 A9 1.99935 0.00001 -0.00010 0.00009 -0.00001 1.99934 A10 2.19287 0.00000 -0.00018 0.00011 -0.00007 2.19281 A11 2.01947 -0.00001 0.00008 -0.00008 -0.00000 2.01947 A12 2.07084 0.00001 0.00010 -0.00003 0.00007 2.07091 A13 2.09097 -0.00001 -0.00001 -0.00001 -0.00002 2.09095 A14 2.09456 0.00001 -0.00002 0.00005 0.00003 2.09459 A15 2.09758 -0.00000 0.00002 -0.00004 -0.00001 2.09757 A16 2.09764 -0.00000 -0.00006 0.00003 -0.00003 2.09761 A17 2.09460 -0.00000 -0.00004 0.00002 -0.00002 2.09458 A18 2.09090 0.00000 0.00010 -0.00005 0.00005 2.09095 A19 2.11863 0.00000 0.00001 0.00001 0.00002 2.11864 A20 2.08077 -0.00000 0.00007 -0.00004 0.00002 2.08079 A21 2.08379 -0.00000 -0.00008 0.00004 -0.00004 2.08375 A22 2.08121 -0.00000 0.00005 -0.00003 0.00002 2.08123 A23 2.09866 0.00000 -0.00006 0.00004 -0.00003 2.09863 A24 2.10331 -0.00000 0.00001 -0.00001 0.00001 2.10332 A25 2.10702 -0.00001 -0.00010 0.00004 -0.00006 2.10696 A26 2.07514 -0.00000 0.00010 -0.00007 0.00003 2.07516 A27 2.10101 0.00001 0.00000 0.00004 0.00004 2.10105 A28 2.10997 0.00000 -0.00036 0.00018 -0.00018 2.10979 A29 2.07835 -0.00002 0.00054 -0.00034 0.00020 2.07856 A30 2.09440 0.00001 -0.00019 0.00016 -0.00003 2.09437 A31 2.09185 -0.00001 0.00017 -0.00013 0.00004 2.09189 A32 2.09940 0.00001 -0.00023 0.00016 -0.00006 2.09934 A33 2.09169 -0.00000 0.00006 -0.00004 0.00002 2.09171 A34 2.09588 0.00000 -0.00007 0.00004 -0.00002 2.09586 A35 2.08899 -0.00000 0.00008 -0.00007 0.00001 2.08900 A36 2.09831 0.00000 -0.00001 0.00003 0.00002 2.09832 A37 2.09666 -0.00000 -0.00003 0.00001 -0.00002 2.09664 A38 2.09326 0.00000 0.00007 -0.00002 0.00004 2.09330 A39 2.09326 0.00000 -0.00004 0.00002 -0.00002 2.09324 A40 2.09633 -0.00000 0.00009 -0.00004 0.00004 2.09638 A41 2.09843 0.00000 -0.00015 0.00010 -0.00005 2.09838 A42 2.08840 -0.00000 0.00007 -0.00006 0.00001 2.08840 A43 2.09100 -0.00001 0.00003 -0.00005 -0.00001 2.09099 A44 2.09525 0.00000 -0.00004 0.00003 -0.00002 2.09523 A45 2.09682 0.00000 0.00001 0.00002 0.00003 2.09685 D1 -1.73794 -0.00001 -0.00165 -0.00004 -0.00169 -1.73963 D2 1.31450 -0.00001 -0.00120 -0.00029 -0.00149 1.31301 D3 0.46410 -0.00001 -0.00155 -0.00014 -0.00169 0.46241 D4 -2.76664 -0.00001 -0.00109 -0.00040 -0.00149 -2.76813 D5 2.51533 -0.00001 -0.00179 0.00005 -0.00174 2.51359 D6 -0.71541 -0.00001 -0.00133 -0.00020 -0.00154 -0.71695 D7 1.23405 0.00000 -0.00001 -0.00004 -0.00005 1.23400 D8 -1.87500 0.00000 0.00020 -0.00010 0.00010 -1.87489 D9 -1.03057 0.00000 -0.00043 0.00017 -0.00027 -1.03083 D10 2.14357 0.00000 -0.00022 0.00011 -0.00011 2.14346 D11 -3.03505 -0.00000 -0.00031 0.00008 -0.00023 -3.03528 D12 0.13910 -0.00000 -0.00010 0.00002 -0.00008 0.13902 D13 -0.10226 0.00001 0.00056 0.00002 0.00059 -0.10167 D14 3.03696 0.00001 0.00094 -0.00009 0.00085 3.03782 D15 3.13164 0.00001 0.00010 0.00029 0.00038 3.13202 D16 -0.01232 0.00001 0.00047 0.00018 0.00065 -0.01167 D17 3.12803 0.00000 0.00082 -0.00021 0.00060 3.12864 D18 -0.02669 0.00000 0.00088 -0.00023 0.00065 -0.02605 D19 -0.01113 0.00000 0.00043 -0.00010 0.00033 -0.01080 D20 3.11733 0.00000 0.00049 -0.00012 0.00037 3.11771 D21 -3.13586 -0.00001 -0.00071 0.00012 -0.00059 -3.13645 D22 0.00074 0.00000 -0.00047 0.00019 -0.00028 0.00046 D23 0.00354 -0.00000 -0.00036 0.00002 -0.00034 0.00320 D24 3.14014 0.00000 -0.00013 0.00009 -0.00003 3.14011 D25 0.01140 -0.00000 -0.00023 0.00011 -0.00012 0.01128 D26 -3.13953 -0.00000 -0.00017 0.00007 -0.00010 -3.13963 D27 -3.11703 -0.00000 -0.00029 0.00013 -0.00017 -3.11720 D28 0.01522 -0.00000 -0.00023 0.00008 -0.00015 0.01507 D29 -0.00409 -0.00000 -0.00005 -0.00004 -0.00009 -0.00418 D30 3.13350 0.00000 0.00007 -0.00005 0.00002 3.13352 D31 -3.13636 -0.00000 -0.00011 0.00001 -0.00011 -3.13646 D32 0.00123 0.00000 0.00001 -0.00001 -0.00000 0.00123 D33 -0.00359 0.00000 0.00012 -0.00004 0.00008 -0.00351 D34 3.14106 -0.00000 0.00013 -0.00007 0.00006 3.14112 D35 -3.14117 -0.00000 -0.00000 -0.00003 -0.00003 -3.14120 D36 0.00348 -0.00000 0.00001 -0.00005 -0.00004 0.00344 D37 0.00367 0.00000 0.00009 0.00005 0.00014 0.00381 D38 -3.13285 -0.00000 -0.00015 -0.00002 -0.00017 -3.13302 D39 -3.14099 0.00000 0.00008 0.00007 0.00016 -3.14083 D40 0.00567 -0.00000 -0.00016 0.00000 -0.00016 0.00552 D41 -3.13337 0.00000 0.00027 0.00004 0.00031 -3.13306 D42 0.03227 0.00000 0.00029 -0.00002 0.00027 0.03254 D43 -0.02462 0.00000 0.00007 0.00009 0.00016 -0.02446 D44 3.14102 0.00000 0.00009 0.00003 0.00012 3.14114 D45 3.13081 -0.00000 -0.00028 0.00000 -0.00027 3.13054 D46 -0.02670 -0.00000 -0.00011 -0.00004 -0.00015 -0.02685 D47 0.02147 -0.00000 -0.00006 -0.00006 -0.00012 0.02135 D48 -3.13604 -0.00000 0.00010 -0.00010 0.00000 -3.13603 D49 0.01586 -0.00000 -0.00006 -0.00004 -0.00009 0.01576 D50 -3.12827 -0.00000 -0.00003 -0.00009 -0.00011 -3.12838 D51 3.13351 0.00000 -0.00009 0.00003 -0.00006 3.13345 D52 -0.01062 -0.00000 -0.00006 -0.00002 -0.00008 -0.01069 D53 -0.00398 -0.00000 0.00004 -0.00005 -0.00001 -0.00399 D54 3.13811 0.00000 -0.00002 0.00003 0.00001 3.13812 D55 3.14016 0.00000 0.00001 0.00000 0.00001 3.14017 D56 -0.00094 0.00000 -0.00005 0.00008 0.00003 -0.00091 D57 0.00082 0.00000 -0.00003 0.00008 0.00004 0.00087 D58 -3.13375 0.00000 -0.00012 0.00014 0.00002 -3.13373 D59 -3.14127 0.00000 0.00002 0.00000 0.00002 -3.14124 D60 0.00734 0.00000 -0.00007 0.00006 -0.00000 0.00734 D61 -0.00959 0.00000 0.00004 -0.00002 0.00002 -0.00957 D62 -3.13525 -0.00000 -0.00012 0.00002 -0.00010 -3.13535 D63 3.12503 0.00000 0.00013 -0.00008 0.00005 3.12507 D64 -0.00063 -0.00000 -0.00003 -0.00005 -0.00008 -0.00071 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005631 0.001800 NO RMS Displacement 0.001312 0.001200 NO Predicted change in Energy=-7.350490D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093296 0.066540 0.120187 2 6 0 -0.031141 0.017247 1.600853 3 6 0 0.984267 -0.030100 2.554501 4 6 0 2.386069 -0.161932 2.277424 5 6 0 3.291176 -0.180662 3.317047 6 6 0 2.842696 -0.084624 4.647383 7 6 0 1.478082 0.036633 4.951776 8 6 0 0.558396 0.066296 3.924100 9 1 0 -0.500643 0.167517 4.138093 10 1 0 1.153099 0.108877 5.983492 11 1 0 3.568602 -0.108583 5.454499 12 1 0 4.351280 -0.278296 3.111453 13 1 0 2.728677 -0.258376 1.256884 14 1 0 -1.035944 0.111130 2.013260 15 6 0 -0.333789 1.538188 -0.196931 16 6 0 0.676929 2.492658 0.001083 17 6 0 0.430757 3.832681 -0.286054 18 6 0 -0.825945 4.230086 -0.752597 19 6 0 -1.837767 3.283065 -0.936854 20 6 0 -1.597679 1.939601 -0.655155 21 1 0 -2.381615 1.202676 -0.803656 22 1 0 -2.811894 3.588781 -1.305968 23 1 0 -1.016321 5.276246 -0.972713 24 1 0 1.217931 4.566496 -0.143675 25 1 0 1.656383 2.187248 0.355887 26 35 0 1.409441 -0.700005 -0.914184 27 1 0 -0.955015 -0.518491 -0.201757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482790 0.000000 3 C 2.663900 1.393822 0.000000 4 C 3.294408 2.516497 1.434991 0.000000 5 C 4.662153 3.744633 2.434332 1.378544 0.000000 6 C 5.398000 4.189351 2.799444 2.414786 1.407179 7 C 5.080786 3.675162 2.448517 2.831259 2.450891 8 C 3.859334 2.397381 1.437519 2.470631 2.810264 9 H 4.039765 2.584686 2.179857 3.450179 3.895284 10 H 5.994467 4.540742 3.435957 3.915161 3.430034 11 H 6.472638 5.274899 3.885220 3.390432 2.156585 12 H 5.368505 4.644875 3.421779 2.138036 1.084261 13 H 3.059605 2.794794 2.186066 1.080826 2.136988 14 H 2.115254 1.090194 2.096220 3.443040 4.528683 15 C 1.524516 2.374212 3.430332 4.050983 5.333184 16 C 2.548232 3.031219 3.602598 3.892267 4.997654 17 C 3.824066 4.281507 4.826614 5.133381 6.105019 18 C 4.316670 4.890649 5.688844 6.227992 7.277869 19 C 3.808746 4.513249 5.579471 6.327747 7.509935 20 C 2.524417 3.352470 4.565967 5.374636 6.646413 21 H 2.716743 3.565338 4.911834 5.838324 7.146634 22 H 4.672352 5.379409 6.512323 7.343525 8.533957 23 H 5.402540 5.937246 6.678391 7.191205 8.169113 24 H 4.694523 5.029833 5.335115 5.439145 6.229803 25 H 2.759408 3.017710 3.194100 3.121440 4.128924 26 Br 1.978821 2.985823 3.558274 3.380782 4.659824 27 H 1.090169 2.095224 3.405334 4.175682 5.525057 6 7 8 9 10 6 C 0.000000 7 C 1.403399 0.000000 8 C 2.400820 1.379428 0.000000 9 H 3.391293 2.143494 1.085174 0.000000 10 H 2.162722 1.084099 2.143963 2.478668 0.000000 11 H 1.085794 2.155015 3.381426 4.285780 2.482293 12 H 2.161577 3.426548 3.894240 4.979347 4.315886 13 H 3.396863 3.911937 3.453921 4.348708 4.995813 14 H 4.692629 3.867914 2.489024 2.191949 4.533724 15 C 6.015892 5.660983 4.466022 4.549617 6.515473 16 C 5.737686 5.584198 4.614255 4.889562 6.457427 17 C 6.745482 6.552994 5.650429 5.820139 7.327735 18 C 7.825307 7.445365 6.412881 6.366250 8.140999 19 C 8.026940 7.497342 6.302228 6.103248 8.179971 20 C 7.206339 6.672277 5.396991 5.226758 7.415522 21 H 7.659269 7.027227 5.682139 5.387996 7.730199 22 H 8.995036 8.377411 7.149851 6.832622 8.998173 23 H 8.672740 8.293079 7.321345 7.244679 8.932909 24 H 6.872192 6.822826 6.101932 6.374799 7.577384 25 H 4.998567 5.077315 4.293734 4.799704 6.020203 26 Br 5.776153 5.912431 4.971970 5.470514 6.949671 27 H 6.174545 5.725996 4.433406 4.417167 6.564681 11 12 13 14 15 11 H 0.000000 12 H 2.476136 0.000000 13 H 4.283443 2.464278 0.000000 14 H 5.752585 5.511793 3.857592 0.000000 15 C 7.062518 6.016218 3.836654 2.722951 0.000000 16 C 6.698356 5.554587 3.654435 3.557313 1.404199 17 C 7.637642 6.619190 4.939417 4.613892 2.420159 18 C 8.755805 7.877820 6.067919 4.965870 2.792364 19 C 9.032247 8.208311 6.181157 4.405368 2.419511 20 C 8.259139 7.382175 5.215779 3.283184 1.403040 21 H 8.734357 7.928003 5.700490 3.307162 2.162008 22 H 10.004256 9.261692 7.215729 5.124971 3.402337 23 H 9.556513 8.737533 7.044725 5.966142 3.878243 24 H 7.663000 6.624631 5.246266 5.438990 3.403134 25 H 5.909590 4.575425 2.818277 3.782298 2.165103 26 Br 6.750694 5.003799 2.578556 3.899715 2.926228 27 H 7.254265 6.260337 3.970501 2.304186 2.148459 16 17 18 19 20 16 C 0.000000 17 C 1.392375 0.000000 18 C 2.417709 1.398175 0.000000 19 C 2.797886 2.423184 1.398064 0.000000 20 C 2.431124 2.799025 2.418965 1.393518 0.000000 21 H 3.415604 3.885135 3.404105 2.154421 1.086125 22 H 3.883523 3.408005 2.159048 1.085648 2.148876 23 H 3.400549 2.156251 1.085884 2.156114 3.401767 24 H 2.148125 1.085541 2.159024 3.407876 3.884565 25 H 1.085583 2.149813 3.400570 3.883436 3.416497 26 Br 3.401086 4.679488 5.415612 5.139039 4.009661 27 H 3.430949 4.567293 4.782162 3.971328 2.580853 21 22 23 24 25 21 H 0.000000 22 H 2.476076 0.000000 23 H 4.299602 2.486500 0.000000 24 H 4.970673 4.306546 2.486550 0.000000 25 H 4.315015 4.969060 4.295397 2.470349 0.000000 26 Br 4.243173 6.030493 6.450064 5.326011 3.163904 27 H 2.315143 4.640793 5.846119 5.530114 3.801499 26 27 26 Br 0.000000 27 H 2.476116 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660741 0.631821 -0.937608 2 6 0 0.524884 -0.223428 -1.185619 3 6 0 1.740724 -0.451683 -0.543457 4 6 0 2.227689 0.261223 0.602768 5 6 0 3.446160 -0.075750 1.152460 6 6 0 4.217834 -1.106322 0.584487 7 6 0 3.773559 -1.816533 -0.541455 8 6 0 2.552651 -1.499444 -1.099721 9 1 0 2.187600 -2.042074 -1.965686 10 1 0 4.383443 -2.606873 -0.964152 11 1 0 5.178653 -1.353729 1.025583 12 1 0 3.816516 0.459468 2.019640 13 1 0 1.645347 1.067765 1.025322 14 1 0 0.339994 -0.865482 -2.047074 15 6 0 -1.678456 -0.311003 -0.305558 16 6 0 -1.496586 -0.798365 0.998733 17 6 0 -2.434446 -1.666536 1.551370 18 6 0 -3.545181 -2.067275 0.802659 19 6 0 -3.720375 -1.594098 -0.501179 20 6 0 -2.787906 -0.722043 -1.059671 21 1 0 -2.926601 -0.349601 -2.070472 22 1 0 -4.586033 -1.898451 -1.081382 23 1 0 -4.273438 -2.746974 1.234859 24 1 0 -2.297560 -2.031938 2.564357 25 1 0 -0.639603 -0.483731 1.586166 26 35 0 -0.421448 2.300333 0.098992 27 1 0 -1.036511 0.976586 -1.901144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6011798 0.3229422 0.2459625 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1208.8115454152 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515394/Gau-26813.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000214 0.000016 0.000102 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14652300. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 175. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1504 504. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 175. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1421 175. Error on total polarization charges = 0.00914 SCF Done: E(RB3LYP) = -3112.21308817 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0069 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 -0.000012790 -0.000043353 0.000006301 2 6 0.000028967 0.000015922 0.000024376 3 6 -0.000004806 -0.000012114 -0.000065412 4 6 0.000006448 0.000001511 0.000002010 5 6 0.000001270 0.000006485 -0.000016718 6 6 -0.000006712 0.000005865 0.000007050 7 6 0.000008924 -0.000000003 0.000000340 8 6 0.000005559 -0.000003425 0.000028323 9 1 0.000001705 -0.000004172 -0.000004145 10 1 0.000002291 -0.000001781 0.000000389 11 1 0.000010441 0.000003697 -0.000001835 12 1 0.000006722 0.000009832 -0.000000154 13 1 0.000005611 0.000005012 0.000000029 14 1 -0.000009852 0.000004537 0.000000582 15 6 0.000007802 0.000079364 -0.000011941 16 6 -0.000004456 -0.000047838 0.000007406 17 6 -0.000020534 0.000014010 -0.000006990 18 6 -0.000016572 -0.000012491 0.000002625 19 6 -0.000002293 0.000037156 -0.000000239 20 6 0.000011147 -0.000063137 0.000017072 21 1 -0.000000944 -0.000003851 -0.000000400 22 1 -0.000010144 -0.000013283 0.000000202 23 1 -0.000009022 -0.000002580 0.000004027 24 1 -0.000005662 0.000000551 0.000004065 25 1 0.000001691 0.000010808 -0.000001746 26 35 0.000007903 0.000011660 0.000007456 27 1 -0.000002696 0.000001620 -0.000002673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079364 RMS 0.000018166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040742 RMS 0.000008422 Search for a local minimum. Step number 9 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 1.30D-07 DEPred=-7.35D-08 R=-1.77D+00 Trust test=-1.77D+00 RLast= 4.45D-03 DXMaxT set to 1.39D-01 ITU= -1 -1 0 1 1 0 1 1 0 Eigenvalues --- 0.00201 0.00377 0.01382 0.01505 0.01649 Eigenvalues --- 0.01905 0.01963 0.01978 0.02019 0.02025 Eigenvalues --- 0.02090 0.02100 0.02110 0.02121 0.02137 Eigenvalues --- 0.02141 0.02160 0.02167 0.02192 0.02212 Eigenvalues --- 0.02259 0.02463 0.05436 0.07687 0.09741 Eigenvalues --- 0.12989 0.15617 0.15886 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16012 0.16055 Eigenvalues --- 0.16073 0.16220 0.17172 0.18892 0.21935 Eigenvalues --- 0.22003 0.22010 0.22205 0.23113 0.23571 Eigenvalues --- 0.24180 0.26276 0.29488 0.33588 0.34788 Eigenvalues --- 0.35073 0.35192 0.35224 0.35305 0.35327 Eigenvalues --- 0.35347 0.35350 0.35375 0.35406 0.35717 Eigenvalues --- 0.35988 0.38867 0.40262 0.41951 0.42102 Eigenvalues --- 0.43712 0.44037 0.44732 0.45388 0.45764 Eigenvalues --- 0.46540 0.46939 0.48200 0.49200 0.60292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.66186821D-08. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.52748 0.00000 0.14944 0.32309 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00130371 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80207 -0.00001 -0.00002 0.00001 -0.00001 2.80206 R2 2.88092 0.00002 0.00018 -0.00008 0.00010 2.88102 R3 3.73943 -0.00000 -0.00002 -0.00004 -0.00006 3.73937 R4 2.06012 0.00000 -0.00008 0.00012 0.00004 2.06016 R5 2.63394 -0.00003 -0.00006 -0.00001 -0.00007 2.63387 R6 2.06017 0.00001 0.00006 -0.00003 0.00002 2.06019 R7 2.71174 0.00000 0.00001 -0.00000 0.00001 2.71175 R8 2.71652 0.00003 0.00011 -0.00002 0.00009 2.71661 R9 2.60507 -0.00000 -0.00003 0.00002 -0.00001 2.60506 R10 2.04246 -0.00000 0.00001 -0.00003 -0.00002 2.04244 R11 2.65918 0.00001 0.00007 -0.00005 0.00002 2.65920 R12 2.04896 0.00000 0.00001 -0.00001 -0.00000 2.04896 R13 2.65204 -0.00000 -0.00005 0.00004 -0.00001 2.65203 R14 2.05185 0.00000 0.00002 -0.00001 0.00001 2.05186 R15 2.60674 -0.00000 0.00001 -0.00002 -0.00001 2.60673 R16 2.04865 0.00000 0.00001 -0.00001 0.00000 2.04865 R17 2.05068 0.00000 0.00001 -0.00002 -0.00000 2.05068 R18 2.65355 -0.00003 -0.00016 0.00009 -0.00007 2.65349 R19 2.65136 -0.00002 -0.00005 -0.00002 -0.00007 2.65129 R20 2.63121 0.00002 0.00005 0.00000 0.00005 2.63126 R21 2.05146 0.00000 -0.00001 0.00001 0.00000 2.05146 R22 2.64217 0.00000 0.00004 -0.00004 -0.00001 2.64216 R23 2.05138 0.00000 0.00001 -0.00000 0.00001 2.05138 R24 2.64196 -0.00001 -0.00006 0.00003 -0.00003 2.64193 R25 2.05202 -0.00000 -0.00000 0.00000 -0.00000 2.05202 R26 2.63337 0.00002 0.00010 -0.00002 0.00007 2.63344 R27 2.05158 0.00000 0.00000 0.00000 0.00001 2.05158 R28 2.05248 -0.00000 -0.00001 0.00000 -0.00001 2.05247 A1 1.81978 0.00001 -0.00014 0.00025 0.00012 1.81989 A2 2.06833 -0.00001 -0.00043 0.00049 0.00005 2.06838 A3 1.88619 0.00001 0.00045 -0.00051 -0.00006 1.88613 A4 1.96601 -0.00000 0.00021 -0.00036 -0.00015 1.96586 A5 1.90912 -0.00001 -0.00030 0.00028 -0.00002 1.90910 A6 1.81113 0.00001 0.00021 -0.00016 0.00005 1.81118 A7 2.36725 -0.00002 -0.00045 0.00056 0.00012 2.36737 A8 1.91373 0.00000 0.00031 -0.00044 -0.00013 1.91360 A9 1.99934 0.00001 0.00009 -0.00003 0.00006 1.99940 A10 2.19281 0.00001 0.00022 -0.00013 0.00009 2.19290 A11 2.01947 -0.00001 -0.00013 0.00007 -0.00006 2.01941 A12 2.07091 -0.00001 -0.00010 0.00006 -0.00003 2.07088 A13 2.09095 -0.00000 0.00000 -0.00001 -0.00001 2.09095 A14 2.09459 0.00000 0.00005 -0.00001 0.00004 2.09463 A15 2.09757 -0.00000 -0.00005 0.00002 -0.00003 2.09754 A16 2.09761 0.00001 0.00006 -0.00004 0.00003 2.09764 A17 2.09458 0.00000 0.00004 -0.00004 0.00000 2.09459 A18 2.09095 -0.00001 -0.00010 0.00007 -0.00003 2.09093 A19 2.11864 0.00000 -0.00002 0.00003 0.00001 2.11865 A20 2.08079 -0.00000 -0.00007 0.00005 -0.00003 2.08076 A21 2.08375 0.00000 0.00009 -0.00007 0.00002 2.08376 A22 2.08123 -0.00000 -0.00005 0.00003 -0.00002 2.08121 A23 2.09863 0.00000 0.00008 -0.00006 0.00002 2.09865 A24 2.10332 -0.00000 -0.00003 0.00003 0.00000 2.10332 A25 2.10696 0.00001 0.00010 -0.00007 0.00003 2.10699 A26 2.07516 -0.00001 -0.00011 0.00005 -0.00005 2.07511 A27 2.10105 0.00000 0.00001 0.00002 0.00002 2.10107 A28 2.10979 0.00002 0.00045 -0.00047 -0.00002 2.10978 A29 2.07856 -0.00004 -0.00062 0.00053 -0.00009 2.07847 A30 2.09437 0.00002 0.00017 -0.00007 0.00010 2.09447 A31 2.09189 -0.00002 -0.00017 0.00009 -0.00008 2.09181 A32 2.09934 0.00002 0.00024 -0.00014 0.00009 2.09943 A33 2.09171 -0.00000 -0.00007 0.00005 -0.00001 2.09169 A34 2.09586 0.00000 0.00008 -0.00005 0.00003 2.09589 A35 2.08900 -0.00001 -0.00008 0.00004 -0.00005 2.08895 A36 2.09832 0.00000 0.00000 0.00001 0.00002 2.09834 A37 2.09664 0.00000 0.00002 -0.00002 0.00001 2.09665 A38 2.09330 -0.00000 -0.00008 0.00006 -0.00001 2.09329 A39 2.09324 0.00000 0.00005 -0.00005 0.00001 2.09325 A40 2.09638 -0.00001 -0.00009 0.00007 -0.00002 2.09636 A41 2.09838 0.00001 0.00016 -0.00011 0.00006 2.09844 A42 2.08840 -0.00000 -0.00007 0.00004 -0.00004 2.08837 A43 2.09099 -0.00001 -0.00002 -0.00001 -0.00004 2.09096 A44 2.09523 0.00000 0.00004 -0.00000 0.00004 2.09527 A45 2.09685 0.00000 -0.00002 0.00002 -0.00000 2.09685 D1 -1.73963 -0.00001 0.00261 -0.00429 -0.00168 -1.74132 D2 1.31301 -0.00000 0.00200 -0.00294 -0.00094 1.31207 D3 0.46241 -0.00001 0.00247 -0.00421 -0.00174 0.46067 D4 -2.76813 -0.00001 0.00186 -0.00286 -0.00100 -2.76913 D5 2.51359 -0.00000 0.00282 -0.00451 -0.00169 2.51190 D6 -0.71695 0.00000 0.00221 -0.00316 -0.00094 -0.71789 D7 1.23400 -0.00001 0.00091 -0.00127 -0.00036 1.23364 D8 -1.87489 -0.00001 0.00069 -0.00088 -0.00019 -1.87508 D9 -1.03083 0.00001 0.00143 -0.00184 -0.00041 -1.03124 D10 2.14346 0.00001 0.00121 -0.00144 -0.00024 2.14322 D11 -3.03528 0.00000 0.00123 -0.00160 -0.00037 -3.03565 D12 0.13902 0.00000 0.00101 -0.00121 -0.00020 0.13881 D13 -0.10167 0.00001 -0.00090 0.00192 0.00102 -0.10065 D14 3.03782 0.00001 -0.00130 0.00251 0.00121 3.03903 D15 3.13202 0.00000 -0.00028 0.00054 0.00026 3.13228 D16 -0.01167 0.00000 -0.00068 0.00113 0.00044 -0.01123 D17 3.12864 -0.00000 -0.00093 0.00111 0.00018 3.12882 D18 -0.02605 0.00000 -0.00102 0.00143 0.00041 -0.02564 D19 -0.01080 -0.00000 -0.00051 0.00051 -0.00001 -0.01081 D20 3.11771 -0.00000 -0.00060 0.00082 0.00022 3.11792 D21 -3.13645 -0.00000 0.00086 -0.00113 -0.00027 -3.13672 D22 0.00046 -0.00000 0.00056 -0.00073 -0.00018 0.00028 D23 0.00320 0.00000 0.00048 -0.00059 -0.00010 0.00310 D24 3.14011 0.00000 0.00018 -0.00018 -0.00000 3.14010 D25 0.01128 0.00000 0.00023 -0.00013 0.00010 0.01138 D26 -3.13963 0.00000 0.00018 -0.00006 0.00011 -3.13952 D27 -3.11720 0.00000 0.00031 -0.00044 -0.00013 -3.11732 D28 0.01507 0.00000 0.00026 -0.00037 -0.00011 0.01496 D29 -0.00418 -0.00000 0.00011 -0.00020 -0.00009 -0.00427 D30 3.13352 -0.00000 -0.00003 -0.00006 -0.00009 3.13343 D31 -3.13646 -0.00000 0.00016 -0.00026 -0.00010 -3.13657 D32 0.00123 -0.00000 0.00002 -0.00012 -0.00010 0.00113 D33 -0.00351 -0.00000 -0.00014 0.00012 -0.00002 -0.00353 D34 3.14112 -0.00000 -0.00015 0.00016 0.00001 3.14113 D35 -3.14120 -0.00000 -0.00001 -0.00001 -0.00002 -3.14122 D36 0.00344 -0.00000 -0.00002 0.00003 0.00001 0.00344 D37 0.00381 0.00000 -0.00016 0.00027 0.00011 0.00393 D38 -3.13302 0.00000 0.00015 -0.00013 0.00002 -3.13301 D39 -3.14083 0.00000 -0.00015 0.00023 0.00008 -3.14075 D40 0.00552 0.00000 0.00016 -0.00018 -0.00001 0.00550 D41 -3.13306 0.00000 -0.00029 0.00056 0.00027 -3.13279 D42 0.03254 0.00000 -0.00038 0.00066 0.00028 0.03282 D43 -0.02446 0.00000 -0.00008 0.00017 0.00009 -0.02437 D44 3.14114 0.00000 -0.00017 0.00027 0.00010 3.14124 D45 3.13054 -0.00000 0.00027 -0.00049 -0.00022 3.13031 D46 -0.02685 -0.00000 0.00017 -0.00040 -0.00022 -0.02707 D47 0.02135 -0.00000 0.00004 -0.00009 -0.00005 0.02130 D48 -3.13603 -0.00000 -0.00005 0.00000 -0.00005 -3.13609 D49 0.01576 -0.00000 0.00008 -0.00015 -0.00006 0.01570 D50 -3.12838 -0.00000 0.00003 -0.00010 -0.00008 -3.12846 D51 3.13345 -0.00000 0.00017 -0.00024 -0.00007 3.13338 D52 -0.01069 -0.00000 0.00012 -0.00020 -0.00008 -0.01078 D53 -0.00399 -0.00000 -0.00005 0.00004 -0.00001 -0.00400 D54 3.13812 0.00000 -0.00003 0.00003 0.00000 3.13812 D55 3.14017 -0.00000 0.00001 -0.00001 0.00000 3.14018 D56 -0.00091 0.00000 0.00003 -0.00001 0.00002 -0.00089 D57 0.00087 0.00000 0.00000 0.00005 0.00005 0.00092 D58 -3.13373 0.00000 0.00007 0.00002 0.00009 -3.13365 D59 -3.14124 0.00000 -0.00002 0.00005 0.00004 -3.14120 D60 0.00734 0.00000 0.00005 0.00003 0.00008 0.00742 D61 -0.00957 -0.00000 0.00000 -0.00002 -0.00002 -0.00958 D62 -3.13535 0.00000 0.00009 -0.00011 -0.00002 -3.13537 D63 3.12507 -0.00000 -0.00006 0.00001 -0.00006 3.12502 D64 -0.00071 -0.00000 0.00003 -0.00009 -0.00006 -0.00077 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005444 0.001800 NO RMS Displacement 0.001304 0.001200 NO Predicted change in Energy=-1.490968D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092937 0.067344 0.120708 2 6 0 -0.030594 0.018721 1.601383 3 6 0 0.984770 -0.029603 2.554970 4 6 0 2.386499 -0.162412 2.277961 5 6 0 3.291492 -0.182262 3.317658 6 6 0 2.842983 -0.086533 4.648017 7 6 0 1.478451 0.035646 4.952376 8 6 0 0.558888 0.066566 3.924634 9 1 0 -0.500093 0.168526 4.138556 10 1 0 1.153432 0.107643 5.984099 11 1 0 3.568832 -0.111464 5.455159 12 1 0 4.351547 -0.280529 3.112119 13 1 0 2.729177 -0.258503 1.257423 14 1 0 -1.035335 0.113513 2.013768 15 6 0 -0.333826 1.538810 -0.197215 16 6 0 0.676531 2.493658 0.000572 17 6 0 0.429816 3.833511 -0.287018 18 6 0 -0.826988 4.230273 -0.753827 19 6 0 -1.838401 3.282807 -0.937924 20 6 0 -1.597801 1.939499 -0.655730 21 1 0 -2.381417 1.202212 -0.804084 22 1 0 -2.812601 3.587959 -1.307320 23 1 0 -1.017741 5.276292 -0.974282 24 1 0 1.216690 4.567673 -0.144753 25 1 0 1.656101 2.188780 0.355520 26 35 0 1.409841 -0.699168 -0.913573 27 1 0 -0.954578 -0.518064 -0.200821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482784 0.000000 3 C 2.663923 1.393782 0.000000 4 C 3.294561 2.516527 1.434998 0.000000 5 C 4.662312 3.744629 2.434330 1.378541 0.000000 6 C 5.398132 4.189332 2.799471 2.414808 1.407188 7 C 5.080874 3.675141 2.448578 2.831303 2.450899 8 C 3.859369 2.397347 1.437568 2.470653 2.810242 9 H 4.039693 2.584592 2.179866 3.450181 3.895259 10 H 5.994532 4.540708 3.436016 3.915207 3.430051 11 H 6.472781 5.274885 3.885250 3.390441 2.156581 12 H 5.368705 4.644894 3.421779 2.138033 1.084261 13 H 3.059840 2.794906 2.186088 1.080815 2.136956 14 H 2.115166 1.090207 2.096236 3.443092 4.528691 15 C 1.524570 2.374357 3.431200 4.052261 5.334730 16 C 2.548237 3.031160 3.603721 3.894252 5.000162 17 C 3.824071 4.281431 4.827889 5.135672 6.108134 18 C 4.316667 4.890646 5.690092 6.230081 7.280750 19 C 3.808746 4.513369 5.580561 6.329394 7.512155 20 C 2.524368 3.352623 4.566797 5.375800 6.647922 21 H 2.716672 3.565570 4.912416 5.839026 7.147546 22 H 4.672319 5.379551 6.513376 7.345078 8.536096 23 H 5.402536 5.937218 6.679685 7.193430 8.172273 24 H 4.694523 5.029679 5.336407 5.441664 6.233376 25 H 2.759486 3.017660 3.195229 3.123678 4.131658 26 Br 1.978792 2.985836 3.558061 3.380512 4.659519 27 H 1.090188 2.095191 3.405004 4.175362 5.524633 6 7 8 9 10 6 C 0.000000 7 C 1.403393 0.000000 8 C 2.400794 1.379422 0.000000 9 H 3.391278 2.143501 1.085172 0.000000 10 H 2.162731 1.084100 2.143961 2.478686 0.000000 11 H 1.085798 2.155023 3.381415 4.285789 2.482326 12 H 2.161569 3.426543 3.894216 4.979321 4.315888 13 H 3.396859 3.911972 3.453960 4.348732 4.995849 14 H 4.692615 3.867894 2.489008 2.191856 4.533681 15 C 6.017485 5.662343 4.466998 4.550190 6.516810 16 C 5.740177 5.586167 4.615504 4.890152 6.459342 17 C 6.748680 6.555506 5.651951 5.820871 7.330254 18 C 7.828372 7.447865 6.414445 6.367107 8.143573 19 C 8.029355 7.499413 6.303624 6.104135 8.182123 20 C 7.207988 6.673742 5.398048 5.227474 7.417028 21 H 7.660328 7.028249 5.682944 5.388652 7.731279 22 H 8.997420 8.379490 7.151258 6.833577 9.000379 23 H 8.676135 8.295819 7.323004 7.245574 8.935771 24 H 6.875835 6.825578 6.103489 6.375467 7.580152 25 H 5.001126 5.079235 4.294909 4.800204 6.022019 26 Br 5.775855 5.912192 4.971792 5.470351 6.949429 27 H 6.174052 5.725528 4.433030 4.416804 6.564180 11 12 13 14 15 11 H 0.000000 12 H 2.476098 0.000000 13 H 4.283414 2.464238 0.000000 14 H 5.752577 5.511819 3.857721 0.000000 15 C 7.064239 6.017841 3.837745 2.722505 0.000000 16 C 6.701088 5.557299 3.656148 3.556478 1.404164 17 C 7.641259 6.622645 4.941349 4.612881 2.420096 18 C 8.759304 7.880995 6.069641 4.964947 2.792310 19 C 9.034974 8.210705 6.182491 4.404750 2.419488 20 C 8.260963 7.383763 5.216714 3.282806 1.403004 21 H 8.735521 7.928933 5.701024 3.307188 2.161994 22 H 10.006975 9.263998 7.216958 5.124459 3.402304 23 H 9.560453 8.741063 7.046549 5.965152 3.878189 24 H 7.667197 6.628696 5.248399 5.437865 3.403067 25 H 5.912358 4.578400 2.820304 3.781581 2.165130 26 Br 6.750362 5.003508 2.578382 3.899829 2.926105 27 H 7.253735 6.259949 3.970378 2.304305 2.148506 16 17 18 19 20 16 C 0.000000 17 C 1.392401 0.000000 18 C 2.417750 1.398172 0.000000 19 C 2.797931 2.423172 1.398049 0.000000 20 C 2.431134 2.799010 2.418971 1.393555 0.000000 21 H 3.415605 3.885115 3.404105 2.154450 1.086120 22 H 3.883571 3.408017 2.159070 1.085651 2.148890 23 H 3.400581 2.156240 1.085884 2.156105 3.401784 24 H 2.148122 1.085544 2.159034 3.407871 3.884553 25 H 1.085586 2.149830 3.400599 3.883483 3.416526 26 Br 3.401109 4.679551 5.415561 5.138851 4.009358 27 H 3.430969 4.567294 4.782133 3.971282 2.580755 21 22 23 24 25 21 H 0.000000 22 H 2.476077 0.000000 23 H 4.299617 2.486545 0.000000 24 H 4.970656 4.306575 2.486552 0.000000 25 H 4.315039 4.969109 4.295409 2.470321 0.000000 26 Br 4.242743 6.030217 6.450036 5.326162 3.164093 27 H 2.314983 4.640691 5.846092 5.530124 3.801601 26 27 26 Br 0.000000 27 H 2.476144 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660387 0.631032 -0.937471 2 6 0 0.524829 -0.225045 -1.184546 3 6 0 1.740947 -0.452609 -0.542752 4 6 0 2.228481 0.261294 0.602617 5 6 0 3.447345 -0.075028 1.151828 6 6 0 4.218940 -1.105831 0.584144 7 6 0 3.774150 -1.817020 -0.540970 8 6 0 2.552794 -1.500685 -1.098669 9 1 0 2.187297 -2.044057 -1.963977 10 1 0 4.383964 -2.607528 -0.963459 11 1 0 5.180103 -1.352628 1.024839 12 1 0 3.818088 0.460867 2.018423 13 1 0 1.646190 1.067927 1.025041 14 1 0 0.339431 -0.868036 -2.045210 15 6 0 -1.679092 -0.310772 -0.305366 16 6 0 -1.497933 -0.797881 0.999082 17 6 0 -2.436562 -1.665357 1.551568 18 6 0 -3.547311 -2.065537 0.802584 19 6 0 -3.721798 -1.592510 -0.501387 20 6 0 -2.788533 -0.721177 -1.059772 21 1 0 -2.926651 -0.348850 -2.070689 22 1 0 -4.587492 -1.896333 -1.081820 23 1 0 -4.276133 -2.744682 1.234700 24 1 0 -2.300212 -2.030644 2.564672 25 1 0 -0.640985 -0.483650 1.586785 26 35 0 -0.420666 2.299853 0.098478 27 1 0 -1.035488 0.975529 -1.901385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6015052 0.3227799 0.2458969 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1208.7775286652 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515394/Gau-26813.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000148 0.000026 0.000127 Ang= 0.02 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= 14652300. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 160. Iteration 1 A*A^-1 deviation from orthogonality is 6.67D-15 for 1517 493. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 160. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1862 1289. Error on total polarization charges = 0.00914 SCF Done: E(RB3LYP) = -3112.21308810 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0069 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 0.000001104 -0.000001719 -0.000001204 2 6 0.000005460 -0.000023040 0.000002526 3 6 -0.000003268 -0.000005040 -0.000021251 4 6 0.000008476 0.000014283 0.000003958 5 6 0.000000829 0.000004677 -0.000007425 6 6 0.000004104 0.000002513 0.000000935 7 6 0.000001734 -0.000000047 -0.000002336 8 6 0.000009321 0.000004916 0.000006124 9 1 0.000001063 -0.000003053 0.000000096 10 1 0.000003347 -0.000002052 -0.000000393 11 1 0.000007887 0.000005977 -0.000002532 12 1 0.000005912 0.000007855 -0.000001772 13 1 0.000003191 0.000002193 -0.000004205 14 1 0.000001664 0.000006785 0.000003962 15 6 -0.000000084 0.000014437 0.000004314 16 6 -0.000004044 -0.000009213 0.000000951 17 6 -0.000009763 0.000003752 -0.000001075 18 6 -0.000008401 -0.000003790 0.000004265 19 6 -0.000006763 -0.000000744 -0.000000480 20 6 -0.000000192 -0.000014165 0.000005062 21 1 -0.000003083 -0.000006264 0.000000580 22 1 -0.000007724 -0.000008582 0.000002948 23 1 -0.000009051 -0.000002056 0.000002936 24 1 -0.000008417 0.000002488 0.000001420 25 1 -0.000001951 0.000004655 -0.000000663 26 35 0.000008507 0.000003579 0.000001452 27 1 0.000000136 0.000001655 0.000001808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023040 RMS 0.000006322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012539 RMS 0.000002810 Search for a local minimum. Step number 10 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 6.25D-08 DEPred=-1.49D-08 R=-4.19D+00 Trust test=-4.19D+00 RLast= 3.98D-03 DXMaxT set to 6.94D-02 ITU= -1 -1 -1 0 1 1 0 1 1 0 Eigenvalues --- 0.00197 0.00352 0.01387 0.01592 0.01634 Eigenvalues --- 0.01906 0.01943 0.01965 0.02019 0.02026 Eigenvalues --- 0.02089 0.02100 0.02117 0.02125 0.02139 Eigenvalues --- 0.02142 0.02162 0.02167 0.02198 0.02212 Eigenvalues --- 0.02305 0.02491 0.05481 0.07694 0.09700 Eigenvalues --- 0.12848 0.15153 0.15952 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16025 0.16044 Eigenvalues --- 0.16064 0.16148 0.17193 0.18836 0.20991 Eigenvalues --- 0.22002 0.22007 0.22103 0.22421 0.23390 Eigenvalues --- 0.24001 0.25014 0.29812 0.33543 0.34804 Eigenvalues --- 0.35048 0.35187 0.35240 0.35310 0.35336 Eigenvalues --- 0.35347 0.35350 0.35374 0.35408 0.35702 Eigenvalues --- 0.36117 0.38906 0.39779 0.41436 0.42016 Eigenvalues --- 0.42894 0.43827 0.44625 0.44832 0.45742 Eigenvalues --- 0.46305 0.46720 0.47258 0.49166 0.60366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.28628487D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 36 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.40793 0.04484 0.00000 0.30116 0.24607 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00289881 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80206 -0.00001 -0.00001 0.00000 -0.00001 2.80204 R2 2.88102 0.00000 0.00008 0.00000 0.00008 2.88110 R3 3.73937 0.00000 0.00005 0.00000 0.00005 3.73942 R4 2.06016 -0.00000 -0.00010 0.00000 -0.00010 2.06005 R5 2.63387 -0.00001 -0.00001 0.00000 -0.00001 2.63385 R6 2.06019 0.00000 0.00005 0.00000 0.00005 2.06024 R7 2.71175 0.00000 0.00002 0.00000 0.00002 2.71177 R8 2.71661 0.00001 0.00007 0.00000 0.00007 2.71668 R9 2.60506 -0.00000 -0.00003 0.00000 -0.00003 2.60504 R10 2.04244 0.00000 0.00003 0.00000 0.00003 2.04247 R11 2.65920 0.00000 0.00006 0.00000 0.00006 2.65926 R12 2.04896 0.00000 0.00002 0.00000 0.00002 2.04897 R13 2.65203 0.00000 -0.00004 0.00000 -0.00004 2.65199 R14 2.05186 0.00000 0.00002 0.00000 0.00002 2.05188 R15 2.60673 -0.00000 0.00001 0.00000 0.00001 2.60674 R16 2.04865 0.00000 0.00001 0.00000 0.00001 2.04866 R17 2.05068 0.00000 0.00002 0.00000 0.00002 2.05070 R18 2.65349 -0.00001 -0.00011 0.00000 -0.00011 2.65337 R19 2.65129 -0.00000 0.00001 0.00000 0.00001 2.65130 R20 2.63126 0.00000 0.00001 0.00000 0.00001 2.63127 R21 2.05146 0.00000 -0.00001 0.00000 -0.00001 2.05145 R22 2.64216 -0.00000 0.00004 0.00000 0.00004 2.64220 R23 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R24 2.64193 0.00000 -0.00004 0.00000 -0.00004 2.64189 R25 2.05202 0.00000 -0.00000 0.00000 -0.00000 2.05202 R26 2.63344 0.00000 0.00005 0.00000 0.00005 2.63349 R27 2.05158 0.00000 -0.00000 0.00000 -0.00000 2.05158 R28 2.05247 0.00000 -0.00000 0.00000 -0.00000 2.05247 A1 1.81989 0.00000 -0.00014 0.00000 -0.00014 1.81975 A2 2.06838 -0.00001 -0.00050 0.00000 -0.00050 2.06788 A3 1.88613 0.00000 0.00047 0.00000 0.00047 1.88660 A4 1.96586 0.00000 0.00031 0.00000 0.00031 1.96617 A5 1.90910 -0.00000 -0.00029 0.00000 -0.00029 1.90882 A6 1.81118 0.00000 0.00016 0.00000 0.00016 1.81134 A7 2.36737 -0.00001 -0.00053 0.00000 -0.00053 2.36684 A8 1.91360 0.00001 0.00040 0.00000 0.00040 1.91400 A9 1.99940 0.00000 0.00006 0.00000 0.00006 1.99946 A10 2.19290 0.00000 0.00017 0.00000 0.00017 2.19306 A11 2.01941 -0.00000 -0.00007 0.00000 -0.00007 2.01934 A12 2.07088 -0.00000 -0.00009 0.00000 -0.00009 2.07078 A13 2.09095 0.00000 0.00001 0.00000 0.00001 2.09096 A14 2.09463 -0.00000 -0.00000 0.00000 -0.00000 2.09463 A15 2.09754 0.00000 -0.00001 0.00000 -0.00001 2.09752 A16 2.09764 0.00000 0.00005 0.00000 0.00005 2.09769 A17 2.09459 0.00000 0.00004 0.00000 0.00004 2.09463 A18 2.09093 -0.00000 -0.00009 0.00000 -0.00009 2.09083 A19 2.11865 -0.00000 -0.00003 0.00000 -0.00003 2.11862 A20 2.08076 -0.00000 -0.00006 0.00000 -0.00006 2.08070 A21 2.08376 0.00000 0.00009 0.00000 0.00009 2.08385 A22 2.08121 -0.00000 -0.00004 0.00000 -0.00004 2.08117 A23 2.09865 0.00000 0.00007 0.00000 0.00007 2.09872 A24 2.10332 -0.00000 -0.00003 0.00000 -0.00003 2.10329 A25 2.10699 0.00000 0.00009 0.00000 0.00009 2.10709 A26 2.07511 -0.00000 -0.00008 0.00000 -0.00008 2.07503 A27 2.10107 -0.00000 -0.00002 0.00000 -0.00002 2.10105 A28 2.10978 0.00000 0.00046 0.00000 0.00046 2.11024 A29 2.07847 -0.00001 -0.00056 0.00000 -0.00056 2.07791 A30 2.09447 0.00001 0.00010 0.00000 0.00010 2.09458 A31 2.09181 -0.00000 -0.00012 0.00000 -0.00012 2.09169 A32 2.09943 0.00000 0.00018 0.00000 0.00018 2.09961 A33 2.09169 -0.00000 -0.00006 0.00000 -0.00006 2.09163 A34 2.09589 0.00000 0.00006 0.00000 0.00006 2.09595 A35 2.08895 -0.00000 -0.00005 0.00000 -0.00005 2.08890 A36 2.09834 -0.00000 -0.00001 0.00000 -0.00001 2.09833 A37 2.09665 0.00000 0.00003 0.00000 0.00003 2.09667 A38 2.09329 -0.00000 -0.00008 0.00000 -0.00008 2.09321 A39 2.09325 0.00000 0.00005 0.00000 0.00005 2.09330 A40 2.09636 -0.00000 -0.00009 0.00000 -0.00009 2.09627 A41 2.09844 0.00000 0.00013 0.00000 0.00013 2.09856 A42 2.08837 -0.00000 -0.00004 0.00000 -0.00004 2.08833 A43 2.09096 -0.00000 0.00001 0.00000 0.00001 2.09096 A44 2.09527 0.00000 0.00002 0.00000 0.00002 2.09529 A45 2.09685 -0.00000 -0.00003 0.00000 -0.00003 2.09683 D1 -1.74132 0.00000 0.00382 0.00000 0.00382 -1.73750 D2 1.31207 -0.00001 0.00271 0.00000 0.00271 1.31478 D3 0.46067 0.00000 0.00375 0.00000 0.00375 0.46442 D4 -2.76913 -0.00001 0.00264 0.00000 0.00264 -2.76649 D5 2.51190 0.00000 0.00401 0.00000 0.00401 2.51591 D6 -0.71789 -0.00000 0.00290 0.00000 0.00290 -0.71500 D7 1.23364 -0.00000 0.00089 0.00000 0.00089 1.23453 D8 -1.87508 -0.00000 0.00052 0.00000 0.00052 -1.87456 D9 -1.03124 0.00000 0.00143 0.00000 0.00143 -1.02982 D10 2.14322 0.00000 0.00106 0.00000 0.00106 2.14428 D11 -3.03565 -0.00000 0.00123 0.00000 0.00123 -3.03443 D12 0.13881 -0.00000 0.00086 0.00000 0.00086 0.13967 D13 -0.10065 -0.00000 -0.00154 0.00000 -0.00154 -0.10219 D14 3.03903 -0.00000 -0.00216 0.00000 -0.00216 3.03686 D15 3.13228 0.00000 -0.00040 0.00000 -0.00040 3.13188 D16 -0.01123 0.00000 -0.00102 0.00000 -0.00102 -0.01225 D17 3.12882 0.00000 -0.00112 0.00000 -0.00112 3.12770 D18 -0.02564 -0.00000 -0.00139 0.00000 -0.00139 -0.02702 D19 -0.01081 0.00000 -0.00048 0.00000 -0.00048 -0.01129 D20 3.11792 0.00000 -0.00075 0.00000 -0.00075 3.11717 D21 -3.13672 -0.00000 0.00108 0.00000 0.00108 -3.13564 D22 0.00028 0.00000 0.00073 0.00000 0.00073 0.00102 D23 0.00310 -0.00000 0.00051 0.00000 0.00051 0.00361 D24 3.14010 -0.00000 0.00016 0.00000 0.00016 3.14026 D25 0.01138 -0.00000 0.00016 0.00000 0.00016 0.01155 D26 -3.13952 -0.00000 0.00009 0.00000 0.00009 -3.13943 D27 -3.11732 0.00000 0.00043 0.00000 0.00043 -3.11689 D28 0.01496 0.00000 0.00036 0.00000 0.00036 0.01532 D29 -0.00427 -0.00000 0.00015 0.00000 0.00015 -0.00412 D30 3.13343 0.00000 0.00003 0.00000 0.00003 3.13346 D31 -3.13657 -0.00000 0.00022 0.00000 0.00022 -3.13635 D32 0.00113 0.00000 0.00010 0.00000 0.00010 0.00123 D33 -0.00353 0.00000 -0.00013 0.00000 -0.00013 -0.00366 D34 3.14113 -0.00000 -0.00016 0.00000 -0.00016 3.14098 D35 -3.14122 -0.00000 -0.00001 0.00000 -0.00001 -3.14123 D36 0.00344 -0.00000 -0.00004 0.00000 -0.00004 0.00341 D37 0.00393 0.00000 -0.00021 0.00000 -0.00021 0.00372 D38 -3.13301 0.00000 0.00015 0.00000 0.00015 -3.13286 D39 -3.14075 0.00000 -0.00018 0.00000 -0.00018 -3.14092 D40 0.00550 0.00000 0.00018 0.00000 0.00018 0.00568 D41 -3.13279 -0.00000 -0.00052 0.00000 -0.00052 -3.13331 D42 0.03282 -0.00000 -0.00060 0.00000 -0.00060 0.03222 D43 -0.02437 0.00000 -0.00016 0.00000 -0.00016 -0.02453 D44 3.14124 0.00000 -0.00024 0.00000 -0.00024 3.14100 D45 3.13031 0.00000 0.00046 0.00000 0.00046 3.13077 D46 -0.02707 0.00000 0.00033 0.00000 0.00033 -0.02674 D47 0.02130 -0.00000 0.00009 0.00000 0.00009 0.02138 D48 -3.13609 -0.00000 -0.00004 0.00000 -0.00004 -3.13612 D49 0.01570 -0.00000 0.00013 0.00000 0.00013 0.01583 D50 -3.12846 -0.00000 0.00010 0.00000 0.00010 -3.12836 D51 3.13338 -0.00000 0.00022 0.00000 0.00022 3.13360 D52 -0.01078 -0.00000 0.00018 0.00000 0.00018 -0.01060 D53 -0.00400 -0.00000 -0.00003 0.00000 -0.00003 -0.00403 D54 3.13812 0.00000 -0.00003 0.00000 -0.00003 3.13810 D55 3.14018 -0.00000 0.00001 0.00000 0.00001 3.14018 D56 -0.00089 0.00000 0.00001 0.00000 0.00001 -0.00088 D57 0.00092 0.00000 -0.00005 0.00000 -0.00005 0.00087 D58 -3.13365 0.00000 0.00001 0.00000 0.00001 -3.13363 D59 -3.14120 0.00000 -0.00005 0.00000 -0.00005 -3.14126 D60 0.00742 -0.00000 0.00001 0.00000 0.00001 0.00743 D61 -0.00958 -0.00000 0.00002 0.00000 0.00002 -0.00956 D62 -3.13537 0.00000 0.00014 0.00000 0.00014 -3.13523 D63 3.12502 -0.00000 -0.00004 0.00000 -0.00004 3.12498 D64 -0.00077 0.00000 0.00008 0.00000 0.00008 -0.00068 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.012429 0.001800 NO RMS Displacement 0.002901 0.001200 NO Predicted change in Energy=-2.281587D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094065 0.065753 0.119851 2 6 0 -0.032106 0.015586 1.600485 3 6 0 0.983557 -0.031012 2.553829 4 6 0 2.385506 -0.161364 2.276721 5 6 0 3.290714 -0.178329 3.316261 6 6 0 2.842301 -0.082264 4.646661 7 6 0 1.477584 0.037179 4.951186 8 6 0 0.557785 0.065167 3.923564 9 1 0 -0.501378 0.165125 4.137586 10 1 0 1.152542 0.109347 5.982896 11 1 0 3.568442 -0.104887 5.453622 12 1 0 4.350948 -0.274645 3.110671 13 1 0 2.728183 -0.258119 1.256230 14 1 0 -1.036991 0.108218 2.013076 15 6 0 -0.333365 1.537873 -0.196450 16 6 0 0.677849 2.491709 0.001410 17 6 0 0.432036 3.831881 -0.285499 18 6 0 -0.824685 4.229913 -0.751507 19 6 0 -1.836987 3.283418 -0.935550 20 6 0 -1.597269 1.939764 -0.654121 21 1 0 -2.381508 1.203155 -0.802542 22 1 0 -2.811145 3.589448 -1.304328 23 1 0 -1.014593 5.276211 -0.971366 24 1 0 1.219582 4.565334 -0.143285 25 1 0 1.657320 2.186013 0.355915 26 35 0 1.408680 -0.701437 -0.914021 27 1 0 -0.956200 -0.518142 -0.202920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482778 0.000000 3 C 2.663622 1.393775 0.000000 4 C 3.294229 2.516636 1.435006 0.000000 5 C 4.661903 3.744680 2.434333 1.378526 0.000000 6 C 5.397792 4.189389 2.799553 2.414857 1.407219 7 C 5.080619 3.675164 2.448680 2.831344 2.450891 8 C 3.859163 2.397317 1.437604 2.470622 2.810161 9 H 4.039551 2.584465 2.179860 3.450148 3.895189 10 H 5.994266 4.540673 3.436096 3.915255 3.430084 11 H 6.472417 5.274953 3.885342 3.390461 2.156580 12 H 5.368335 4.645004 3.421805 2.138052 1.084269 13 H 3.059629 2.795107 2.186106 1.080829 2.136946 14 H 2.115469 1.090232 2.096286 3.443207 4.528734 15 C 1.524615 2.374255 3.429245 4.049227 5.330895 16 C 2.548557 3.031874 3.601725 3.889978 4.994437 17 C 3.824240 4.282110 4.825754 5.130986 6.101352 18 C 4.316631 4.890868 5.687747 6.225657 7.274328 19 C 3.808545 4.513069 5.578233 6.325714 7.506990 20 C 2.524000 3.351931 4.564599 5.372808 6.643992 21 H 2.716043 3.564344 4.910404 5.836797 7.144728 22 H 4.671963 5.378985 6.510981 7.341505 8.531042 23 H 5.402500 5.937497 6.677292 7.188739 8.165257 24 H 4.694800 5.030672 5.334466 5.436679 6.225783 25 H 2.760177 3.018918 3.193741 3.119283 4.125740 26 Br 1.978817 2.985419 3.557553 3.380340 4.659504 27 H 1.090133 2.095491 3.405821 4.176471 5.525973 6 7 8 9 10 6 C 0.000000 7 C 1.403373 0.000000 8 C 2.400754 1.379427 0.000000 9 H 3.391247 2.143503 1.085184 0.000000 10 H 2.162759 1.084106 2.143953 2.478656 0.000000 11 H 1.085808 2.155067 3.381427 4.285825 2.482459 12 H 2.161548 3.426507 3.894143 4.979259 4.315892 13 H 3.396906 3.912020 3.453956 4.348726 4.995904 14 H 4.692650 3.867897 2.489002 2.191726 4.533600 15 C 6.013770 5.659486 4.465146 4.549344 6.514056 16 C 5.734854 5.582524 4.613655 4.889941 6.455940 17 C 6.742115 6.551015 5.649793 5.820656 7.325924 18 C 7.821885 7.443129 6.411913 6.366338 8.138838 19 C 8.024003 7.495205 6.301037 6.102811 8.177830 20 C 7.203934 6.670383 5.395699 5.225971 7.413628 21 H 7.657304 7.025488 5.680717 5.386767 7.728396 22 H 8.992063 8.375158 7.148504 6.831943 8.995864 23 H 8.668975 8.290659 7.320362 7.244859 8.930550 24 H 6.868549 6.820879 6.101536 6.375688 7.575646 25 H 4.995974 5.076052 4.293610 4.800521 6.019158 26 Br 5.775797 5.911934 4.971311 5.469734 6.949133 27 H 6.175519 5.726822 4.433990 4.417432 6.565429 11 12 13 14 15 11 H 0.000000 12 H 2.475995 0.000000 13 H 4.283412 2.464263 0.000000 14 H 5.752633 5.511913 3.857921 0.000000 15 C 7.060175 6.013740 3.835224 2.724152 0.000000 16 C 6.695107 5.550845 3.652396 3.559284 1.404104 17 C 7.633655 6.614786 4.937339 4.615967 2.419967 18 C 8.751782 7.873668 6.065996 4.967530 2.792233 19 C 9.028886 8.205014 6.179576 4.406391 2.419519 20 C 8.256494 7.379604 5.214371 3.283658 1.403008 21 H 8.732266 7.926103 5.699369 3.306708 2.162007 22 H 10.000857 9.258457 7.214179 5.125598 3.402315 23 H 9.552010 8.732930 7.042682 5.967876 3.878110 24 H 7.658555 6.619598 5.244065 5.441314 3.402939 25 H 5.906541 4.571559 2.816220 3.784537 2.165184 26 Br 6.750357 5.003723 2.578295 3.899326 2.926455 27 H 7.255317 6.261389 3.971323 2.304233 2.148293 16 17 18 19 20 16 C 0.000000 17 C 1.392408 0.000000 18 C 2.417819 1.398192 0.000000 19 C 2.798052 2.423189 1.398027 0.000000 20 C 2.431157 2.798940 2.418915 1.393583 0.000000 21 H 3.415608 3.885043 3.404051 2.154457 1.086118 22 H 3.883692 3.408081 2.159127 1.085650 2.148889 23 H 3.400604 2.156210 1.085884 2.156116 3.401769 24 H 2.148100 1.085545 2.159044 3.407875 3.884485 25 H 1.085581 2.149794 3.400627 3.883601 3.416601 26 Br 3.401221 4.679726 5.415952 5.139444 4.009890 27 H 3.430899 4.566915 4.781451 3.970440 2.579894 21 22 23 24 25 21 H 0.000000 22 H 2.476039 0.000000 23 H 4.299621 2.486691 0.000000 24 H 4.970585 4.306639 2.486485 0.000000 25 H 4.315109 4.969227 4.295361 2.470220 0.000000 26 Br 4.243280 6.030834 6.450412 5.326224 3.164162 27 H 2.313853 4.639636 5.845378 5.529857 3.802004 26 27 26 Br 0.000000 27 H 2.476271 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661197 0.632740 -0.937776 2 6 0 0.524823 -0.221585 -1.187010 3 6 0 1.740237 -0.450408 -0.544345 4 6 0 2.226479 0.260745 0.603293 5 6 0 3.444179 -0.077647 1.153773 6 6 0 4.216060 -1.107746 0.585126 7 6 0 3.772756 -1.816020 -0.542388 8 6 0 2.552554 -1.497558 -1.101413 9 1 0 2.188113 -2.038765 -1.968536 10 1 0 4.382751 -2.605937 -0.965734 11 1 0 5.176297 -1.356134 1.026972 12 1 0 3.813929 0.456091 2.022134 13 1 0 1.644238 1.067124 1.026305 14 1 0 0.340689 -0.862285 -2.049681 15 6 0 -1.677830 -0.311134 -0.305314 16 6 0 -1.495503 -0.798690 0.998738 17 6 0 -2.432976 -1.667514 1.551088 18 6 0 -3.543538 -2.068656 0.802303 19 6 0 -3.719085 -1.595237 -0.501360 20 6 0 -2.787021 -0.722474 -1.059586 21 1 0 -2.925984 -0.349703 -2.070221 22 1 0 -4.584600 -1.899735 -1.081705 23 1 0 -4.271356 -2.748868 1.234431 24 1 0 -2.295837 -2.033138 2.563965 25 1 0 -0.638656 -0.483964 1.586316 26 35 0 -0.421453 2.300706 0.099590 27 1 0 -1.038348 0.977698 -1.900663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6008730 0.3231209 0.2460602 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1208.8740462658 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515394/Gau-26813.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000372 -0.000025 -0.000175 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14678832. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1937 341. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1864 1289. Error on total polarization charges = 0.00914 SCF Done: E(RB3LYP) = -3112.21308829 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0069 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 0.000033761 0.000007896 0.000016024 2 6 -0.000008351 -0.000004461 -0.000017049 3 6 0.000005733 -0.000013842 0.000063760 4 6 -0.000003568 0.000011194 -0.000013929 5 6 0.000010421 0.000001537 0.000018933 6 6 0.000016715 -0.000000632 -0.000014181 7 6 0.000000640 -0.000005211 -0.000002476 8 6 -0.000006878 0.000005786 -0.000023753 9 1 0.000009203 -0.000004327 0.000001678 10 1 0.000008231 -0.000001336 -0.000003360 11 1 -0.000002152 0.000006871 -0.000003116 12 1 -0.000000340 0.000005979 -0.000006648 13 1 0.000004473 0.000015120 0.000002985 14 1 0.000017964 0.000013941 -0.000009776 15 6 -0.000041980 -0.000064832 -0.000013631 16 6 0.000003340 0.000037214 0.000002328 17 6 -0.000002878 -0.000003517 0.000007882 18 6 0.000004369 0.000008362 0.000003456 19 6 -0.000006316 -0.000039673 0.000007871 20 6 -0.000009927 0.000047889 -0.000012463 21 1 0.000000517 -0.000005975 0.000002641 22 1 -0.000004238 0.000000232 0.000004549 23 1 -0.000014252 -0.000002474 0.000002313 24 1 -0.000011487 0.000003965 0.000000780 25 1 -0.000005891 -0.000005602 -0.000003676 26 35 -0.000007305 0.000011617 -0.000021609 27 1 0.000010195 -0.000025721 0.000010466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064832 RMS 0.000016961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061707 RMS 0.000012300 Search for a local minimum. Step number 11 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.87D-07 DEPred=-2.28D-07 R= 8.21D-01 Trust test= 8.21D-01 RLast= 9.58D-03 DXMaxT set to 6.94D-02 ITU= 0 -1 -1 -1 0 1 1 0 1 1 0 Eigenvalues --- 0.00211 0.00348 0.01389 0.01580 0.01624 Eigenvalues --- 0.01907 0.01942 0.01964 0.02018 0.02026 Eigenvalues --- 0.02087 0.02100 0.02116 0.02123 0.02139 Eigenvalues --- 0.02142 0.02161 0.02167 0.02194 0.02213 Eigenvalues --- 0.02375 0.02472 0.05308 0.07716 0.09637 Eigenvalues --- 0.12866 0.14738 0.15792 0.15959 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16023 Eigenvalues --- 0.16069 0.16134 0.17190 0.18253 0.20120 Eigenvalues --- 0.21995 0.22006 0.22034 0.22368 0.23345 Eigenvalues --- 0.23928 0.24838 0.29486 0.33537 0.34804 Eigenvalues --- 0.35029 0.35185 0.35229 0.35306 0.35328 Eigenvalues --- 0.35347 0.35349 0.35373 0.35405 0.35681 Eigenvalues --- 0.35944 0.38293 0.39324 0.41241 0.42006 Eigenvalues --- 0.42727 0.43777 0.44461 0.44857 0.45509 Eigenvalues --- 0.46280 0.46673 0.47219 0.49143 0.61018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.77735716D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28681 0.70327 0.61188 -0.60196 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00281155 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000387 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 2.80204 0.00001 -0.00000 -0.00000 -0.00000 2.80204 R2 2.88110 0.00000 -0.00006 0.00000 -0.00005 2.88105 R3 3.73942 -0.00000 -0.00004 -0.00001 -0.00005 3.73937 R4 2.06005 0.00000 0.00009 0.00001 0.00010 2.06015 R5 2.63385 0.00002 -0.00001 0.00000 -0.00001 2.63385 R6 2.06024 -0.00002 -0.00004 0.00000 -0.00004 2.06020 R7 2.71177 -0.00000 -0.00002 0.00001 -0.00001 2.71175 R8 2.71668 -0.00002 -0.00008 0.00003 -0.00005 2.71663 R9 2.60504 0.00000 0.00003 -0.00000 0.00002 2.60506 R10 2.04247 -0.00001 -0.00003 0.00001 -0.00002 2.04245 R11 2.65926 -0.00001 -0.00006 0.00000 -0.00005 2.65921 R12 2.04897 -0.00000 -0.00002 0.00001 -0.00001 2.04896 R13 2.65199 0.00000 0.00003 0.00001 0.00004 2.65203 R14 2.05188 -0.00001 -0.00002 0.00000 -0.00002 2.05186 R15 2.60674 -0.00000 -0.00001 -0.00001 -0.00001 2.60673 R16 2.04866 -0.00000 -0.00001 0.00000 -0.00001 2.04865 R17 2.05070 -0.00000 -0.00003 0.00001 -0.00002 2.05068 R18 2.65337 0.00003 0.00010 -0.00001 0.00009 2.65346 R19 2.65130 0.00001 -0.00002 0.00001 -0.00002 2.65128 R20 2.63127 -0.00001 -0.00001 0.00000 -0.00000 2.63127 R21 2.05145 -0.00000 0.00001 -0.00000 0.00001 2.05146 R22 2.64220 -0.00001 -0.00004 -0.00000 -0.00004 2.64216 R23 2.05138 -0.00000 -0.00000 0.00000 -0.00000 2.05138 R24 2.64189 0.00001 0.00004 0.00000 0.00004 2.64193 R25 2.05202 0.00000 -0.00000 0.00000 0.00000 2.05202 R26 2.63349 -0.00002 -0.00004 0.00000 -0.00004 2.63345 R27 2.05158 -0.00000 0.00000 -0.00000 0.00000 2.05158 R28 2.05247 -0.00000 -0.00000 0.00001 0.00001 2.05247 A1 1.81975 -0.00001 0.00012 -0.00002 0.00010 1.81985 A2 2.06788 0.00004 0.00049 -0.00002 0.00047 2.06836 A3 1.88660 -0.00002 -0.00047 0.00003 -0.00044 1.88616 A4 1.96617 -0.00002 -0.00030 0.00001 -0.00029 1.96588 A5 1.90882 0.00002 0.00028 -0.00002 0.00025 1.90907 A6 1.81134 -0.00001 -0.00013 0.00003 -0.00010 1.81124 A7 2.36684 0.00006 0.00049 0.00000 0.00049 2.36733 A8 1.91400 -0.00003 -0.00039 0.00001 -0.00038 1.91362 A9 1.99946 -0.00002 -0.00004 -0.00002 -0.00006 1.99940 A10 2.19306 -0.00000 -0.00016 0.00003 -0.00013 2.19294 A11 2.01934 -0.00001 0.00005 -0.00000 0.00005 2.01939 A12 2.07078 0.00001 0.00011 -0.00003 0.00008 2.07086 A13 2.09096 -0.00000 -0.00002 0.00001 -0.00001 2.09095 A14 2.09463 0.00000 0.00002 -0.00001 0.00001 2.09464 A15 2.09752 -0.00000 0.00000 0.00001 0.00001 2.09753 A16 2.09769 -0.00000 -0.00005 0.00001 -0.00004 2.09765 A17 2.09463 -0.00000 -0.00004 0.00000 -0.00004 2.09459 A18 2.09083 0.00001 0.00010 -0.00002 0.00008 2.09091 A19 2.11862 0.00000 0.00003 -0.00001 0.00002 2.11865 A20 2.08070 0.00000 0.00006 -0.00001 0.00005 2.08075 A21 2.08385 -0.00001 -0.00009 0.00002 -0.00007 2.08378 A22 2.08117 0.00000 0.00004 -0.00001 0.00003 2.08120 A23 2.09872 -0.00000 -0.00006 0.00001 -0.00005 2.09867 A24 2.10329 0.00000 0.00002 -0.00000 0.00002 2.10331 A25 2.10709 -0.00001 -0.00011 0.00002 -0.00008 2.10701 A26 2.07503 0.00001 0.00007 -0.00001 0.00006 2.07510 A27 2.10105 0.00000 0.00004 -0.00002 0.00002 2.10107 A28 2.11024 -0.00004 -0.00044 0.00001 -0.00043 2.10981 A29 2.07791 0.00006 0.00052 -0.00003 0.00049 2.07840 A30 2.09458 -0.00002 -0.00009 0.00002 -0.00007 2.09450 A31 2.09169 0.00002 0.00011 -0.00002 0.00009 2.09179 A32 2.09961 -0.00002 -0.00017 0.00002 -0.00015 2.09946 A33 2.09163 0.00000 0.00006 0.00000 0.00006 2.09169 A34 2.09595 -0.00001 -0.00006 0.00001 -0.00006 2.09590 A35 2.08890 0.00001 0.00004 0.00000 0.00004 2.08895 A36 2.09833 -0.00000 0.00002 -0.00001 0.00001 2.09834 A37 2.09667 -0.00000 -0.00003 0.00001 -0.00002 2.09665 A38 2.09321 0.00000 0.00008 -0.00002 0.00006 2.09327 A39 2.09330 -0.00000 -0.00005 0.00001 -0.00004 2.09326 A40 2.09627 0.00001 0.00009 -0.00001 0.00008 2.09635 A41 2.09856 -0.00001 -0.00012 0.00002 -0.00011 2.09846 A42 2.08833 0.00000 0.00003 -0.00000 0.00003 2.08836 A43 2.09096 0.00000 -0.00001 -0.00000 -0.00002 2.09095 A44 2.09529 -0.00000 -0.00002 0.00002 -0.00000 2.09528 A45 2.09683 0.00000 0.00004 -0.00002 0.00002 2.09685 D1 -1.73750 -0.00000 -0.00372 0.00004 -0.00369 -1.74119 D2 1.31478 -0.00000 -0.00282 -0.00007 -0.00289 1.31189 D3 0.46442 -0.00001 -0.00368 0.00002 -0.00366 0.46076 D4 -2.76649 -0.00001 -0.00277 -0.00009 -0.00286 -2.76935 D5 2.51591 -0.00001 -0.00389 0.00006 -0.00383 2.51208 D6 -0.71500 -0.00001 -0.00298 -0.00005 -0.00303 -0.71803 D7 1.23453 0.00002 -0.00066 -0.00005 -0.00071 1.23382 D8 -1.87456 0.00002 -0.00031 -0.00007 -0.00037 -1.87493 D9 -1.02982 -0.00002 -0.00118 -0.00002 -0.00119 -1.03101 D10 2.14428 -0.00002 -0.00082 -0.00004 -0.00086 2.14343 D11 -3.03443 -0.00000 -0.00101 -0.00004 -0.00106 -3.03548 D12 0.13967 -0.00000 -0.00066 -0.00006 -0.00072 0.13895 D13 -0.10219 0.00001 0.00144 0.00000 0.00145 -0.10074 D14 3.03686 0.00001 0.00205 -0.00006 0.00199 3.03885 D15 3.13188 0.00001 0.00051 0.00011 0.00063 3.13251 D16 -0.01225 0.00001 0.00112 0.00005 0.00116 -0.01108 D17 3.12770 0.00001 0.00116 -0.00006 0.00110 3.12880 D18 -0.02702 0.00001 0.00138 -0.00008 0.00130 -0.02573 D19 -0.01129 0.00001 0.00054 0.00001 0.00055 -0.01074 D20 3.11717 0.00001 0.00076 -0.00001 0.00074 3.11792 D21 -3.13564 -0.00001 -0.00113 0.00004 -0.00109 -3.13672 D22 0.00102 -0.00000 -0.00069 -0.00001 -0.00071 0.00031 D23 0.00361 -0.00001 -0.00057 -0.00002 -0.00059 0.00302 D24 3.14026 -0.00000 -0.00013 -0.00007 -0.00021 3.14005 D25 0.01155 -0.00000 -0.00019 0.00001 -0.00018 0.01136 D26 -3.13943 -0.00000 -0.00013 0.00001 -0.00012 -3.13954 D27 -3.11689 -0.00000 -0.00041 0.00002 -0.00038 -3.11728 D28 0.01532 -0.00000 -0.00034 0.00003 -0.00032 0.01500 D29 -0.00412 -0.00000 -0.00016 -0.00000 -0.00016 -0.00428 D30 3.13346 0.00000 -0.00001 -0.00002 -0.00003 3.13343 D31 -3.13635 -0.00000 -0.00022 -0.00000 -0.00023 -3.13657 D32 0.00123 0.00000 -0.00007 -0.00002 -0.00010 0.00113 D33 -0.00366 0.00000 0.00014 -0.00001 0.00012 -0.00353 D34 3.14098 0.00000 0.00015 0.00000 0.00015 3.14113 D35 -3.14123 -0.00000 -0.00001 0.00000 -0.00001 -3.14124 D36 0.00341 -0.00000 0.00000 0.00002 0.00002 0.00343 D37 0.00372 0.00000 0.00023 0.00002 0.00026 0.00398 D38 -3.13286 -0.00000 -0.00021 0.00008 -0.00013 -3.13299 D39 -3.14092 0.00000 0.00022 0.00001 0.00023 -3.14069 D40 0.00568 -0.00000 -0.00022 0.00006 -0.00016 0.00552 D41 -3.13331 0.00000 0.00055 -0.00004 0.00052 -3.13279 D42 0.03222 0.00000 0.00059 0.00000 0.00059 0.03281 D43 -0.02453 0.00000 0.00021 -0.00002 0.00019 -0.02435 D44 3.14100 0.00000 0.00024 0.00002 0.00026 3.14126 D45 3.13077 -0.00000 -0.00049 0.00005 -0.00044 3.13033 D46 -0.02674 -0.00000 -0.00033 -0.00000 -0.00033 -0.02707 D47 0.02138 -0.00000 -0.00013 0.00003 -0.00010 0.02129 D48 -3.13612 0.00000 0.00003 -0.00002 0.00001 -3.13611 D49 0.01583 -0.00000 -0.00015 0.00001 -0.00014 0.01569 D50 -3.12836 0.00000 -0.00014 0.00003 -0.00011 -3.12847 D51 3.13360 -0.00000 -0.00019 -0.00003 -0.00022 3.13338 D52 -0.01060 -0.00000 -0.00017 -0.00001 -0.00019 -0.01079 D53 -0.00403 0.00000 0.00002 -0.00001 0.00001 -0.00401 D54 3.13810 0.00000 0.00003 0.00000 0.00003 3.13812 D55 3.14018 -0.00000 0.00000 -0.00003 -0.00002 3.14016 D56 -0.00088 -0.00000 0.00001 -0.00002 -0.00001 -0.00088 D57 0.00087 -0.00000 0.00006 0.00002 0.00008 0.00095 D58 -3.13363 -0.00000 -0.00000 0.00000 0.00000 -3.13363 D59 -3.14126 0.00000 0.00005 0.00001 0.00006 -3.14119 D60 0.00743 -0.00000 -0.00001 -0.00000 -0.00001 0.00742 D61 -0.00956 0.00000 -0.00000 -0.00003 -0.00003 -0.00960 D62 -3.13523 -0.00000 -0.00016 0.00002 -0.00015 -3.13537 D63 3.12498 0.00000 0.00006 -0.00002 0.00004 3.12502 D64 -0.00068 -0.00000 -0.00011 0.00003 -0.00007 -0.00076 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.012028 0.001800 NO RMS Displacement 0.002811 0.001200 NO Predicted change in Energy=-1.886947D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092901 0.067259 0.120617 2 6 0 -0.030618 0.018575 1.601284 3 6 0 0.984739 -0.029681 2.554867 4 6 0 2.386486 -0.162431 2.277916 5 6 0 3.291439 -0.182185 3.317645 6 6 0 2.842889 -0.086394 4.647989 7 6 0 1.478344 0.035767 4.952298 8 6 0 0.558822 0.066610 3.924520 9 1 0 -0.500171 0.168573 4.138394 10 1 0 1.153275 0.107809 5.984002 11 1 0 3.568729 -0.111251 5.455144 12 1 0 4.351508 -0.280431 3.112155 13 1 0 2.729207 -0.258617 1.257399 14 1 0 -1.035347 0.113554 2.013666 15 6 0 -0.333750 1.538773 -0.197194 16 6 0 0.676651 2.493579 0.000490 17 6 0 0.429899 3.833448 -0.287021 18 6 0 -0.826962 4.230239 -0.753649 19 6 0 -1.838404 3.282792 -0.937672 20 6 0 -1.597777 1.939469 -0.655544 21 1 0 -2.381416 1.202192 -0.803838 22 1 0 -2.812651 3.587947 -1.306942 23 1 0 -1.017717 5.276273 -0.974036 24 1 0 1.216798 4.567599 -0.144829 25 1 0 1.656271 2.188693 0.355292 26 35 0 1.409955 -0.699195 -0.913584 27 1 0 -0.954562 -0.518069 -0.200997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482776 0.000000 3 C 2.663884 1.393771 0.000000 4 C 3.294549 2.516543 1.434999 0.000000 5 C 4.662292 3.744631 2.434328 1.378538 0.000000 6 C 5.398108 4.189329 2.799482 2.414815 1.407192 7 C 5.080841 3.675127 2.448593 2.831311 2.450899 8 C 3.859329 2.397326 1.437576 2.470652 2.810230 9 H 4.039637 2.584552 2.179867 3.450179 3.895250 10 H 5.994488 4.540681 3.436026 3.915216 3.430059 11 H 6.472756 5.274883 3.885263 3.390442 2.156577 12 H 5.368702 4.644907 3.421780 2.138034 1.084262 13 H 3.059863 2.794947 2.186094 1.080816 2.136951 14 H 2.115179 1.090211 2.096225 3.443100 4.528675 15 C 1.524587 2.374324 3.431078 4.052154 5.334584 16 C 2.548268 3.031240 3.603693 3.894174 5.000035 17 C 3.824090 4.281475 4.827829 5.135580 6.107973 18 C 4.316664 4.890602 5.689943 6.229942 7.280532 19 C 3.808728 4.513259 5.580362 6.329239 7.511929 20 C 2.524331 3.352476 4.566583 5.375642 6.647712 21 H 2.716614 3.565363 4.912169 5.838860 7.147335 22 H 4.672281 5.379397 6.513138 7.344901 8.535843 23 H 5.402534 5.937174 6.679531 7.193281 8.172032 24 H 4.694553 5.029769 5.336402 5.441603 6.233242 25 H 2.759557 3.017864 3.195351 3.123696 4.131630 26 Br 1.978788 2.985802 3.557979 3.380444 4.659462 27 H 1.090185 2.095203 3.405025 4.175415 5.524688 6 7 8 9 10 6 C 0.000000 7 C 1.403392 0.000000 8 C 2.400788 1.379420 0.000000 9 H 3.391276 2.143502 1.085175 0.000000 10 H 2.162740 1.084101 2.143954 2.478678 0.000000 11 H 1.085799 2.155035 3.381418 4.285800 2.482357 12 H 2.161565 3.426540 3.894206 4.979313 4.315893 13 H 3.396864 3.911981 3.453966 4.348737 4.995859 14 H 4.692585 3.867848 2.488964 2.191782 4.533615 15 C 6.017309 5.662153 4.466819 4.549997 6.516601 16 C 5.740043 5.586050 4.615417 4.890073 6.459217 17 C 6.748482 6.555309 5.651793 5.820708 7.330033 18 C 7.828079 7.447541 6.414162 6.366790 8.143200 19 C 8.029043 7.499049 6.303287 6.103743 8.181701 20 C 7.207711 6.673417 5.397732 5.227108 7.416660 21 H 7.660041 7.027901 5.682597 5.388238 7.730879 22 H 8.997062 8.379064 7.150863 6.833109 8.999878 23 H 8.675808 8.295460 7.322699 7.245233 8.935352 24 H 6.875676 6.825438 6.103395 6.375376 7.579995 25 H 5.001133 5.079292 4.294999 4.800311 6.022081 26 Br 5.775805 5.912142 4.971734 5.470292 6.949377 27 H 6.174111 5.725576 4.433065 4.416816 6.564215 11 12 13 14 15 11 H 0.000000 12 H 2.476078 0.000000 13 H 4.283407 2.464235 0.000000 14 H 5.752549 5.511815 3.857761 0.000000 15 C 7.064053 6.017719 3.837728 2.722386 0.000000 16 C 6.700933 5.557172 3.656145 3.556450 1.404153 17 C 7.641032 6.622493 4.941361 4.612777 2.420075 18 C 8.758981 7.880808 6.069636 4.964731 2.792292 19 C 9.034640 8.210522 6.182474 4.404471 2.419482 20 C 8.260675 7.383597 5.216678 3.282526 1.402999 21 H 8.735228 7.928773 5.700976 3.306866 2.161998 22 H 10.006593 9.263798 7.216931 5.124125 3.402294 23 H 9.560087 8.740852 7.046542 5.964926 3.878170 24 H 7.667002 6.628555 5.248427 5.437809 3.403047 25 H 5.912337 4.578337 2.820339 3.781694 2.165138 26 Br 6.750310 5.003466 2.578314 3.899854 2.926128 27 H 7.253798 6.260018 3.970439 2.304388 2.148492 16 17 18 19 20 16 C 0.000000 17 C 1.392407 0.000000 18 C 2.417760 1.398172 0.000000 19 C 2.797947 2.423173 1.398048 0.000000 20 C 2.431140 2.799006 2.418969 1.393561 0.000000 21 H 3.415611 3.885112 3.404103 2.154453 1.086121 22 H 3.883587 3.408026 2.159082 1.085651 2.148888 23 H 3.400583 2.156230 1.085884 2.156112 3.401789 24 H 2.148123 1.085544 2.159034 3.407872 3.884550 25 H 1.085585 2.149831 3.400604 3.883499 3.416538 26 Br 3.401041 4.679524 5.415598 5.138934 4.009438 27 H 3.430959 4.567256 4.782064 3.971197 2.580665 21 22 23 24 25 21 H 0.000000 22 H 2.476066 0.000000 23 H 4.299626 2.486576 0.000000 24 H 4.970654 4.306586 2.486536 0.000000 25 H 4.315053 4.969125 4.295402 2.470314 0.000000 26 Br 4.242855 6.030317 6.450075 5.326107 3.163956 27 H 2.314871 4.640579 5.846022 5.530097 3.801639 26 27 26 Br 0.000000 27 H 2.476193 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660416 0.631109 -0.937507 2 6 0 0.524791 -0.224952 -1.184633 3 6 0 1.740870 -0.452546 -0.542801 4 6 0 2.228433 0.261323 0.602579 5 6 0 3.447259 -0.075087 1.151813 6 6 0 4.218792 -1.105961 0.584166 7 6 0 3.773963 -1.817147 -0.540935 8 6 0 2.552634 -1.500737 -1.098644 9 1 0 2.187092 -2.044114 -1.963934 10 1 0 4.383716 -2.607710 -0.963411 11 1 0 5.179927 -1.352810 1.024898 12 1 0 3.818038 0.460796 2.018403 13 1 0 1.646224 1.068040 1.024957 14 1 0 0.339309 -0.868100 -2.045165 15 6 0 -1.679043 -0.310761 -0.305332 16 6 0 -1.497925 -0.797718 0.999166 17 6 0 -2.436521 -1.665243 1.551645 18 6 0 -3.547172 -2.065597 0.802609 19 6 0 -3.721622 -1.592681 -0.501406 20 6 0 -2.788386 -0.721311 -1.059794 21 1 0 -2.926471 -0.349070 -2.070748 22 1 0 -4.587243 -1.896616 -1.081889 23 1 0 -4.275952 -2.744777 1.234743 24 1 0 -2.300211 -2.030436 2.564789 25 1 0 -0.641061 -0.483358 1.586922 26 35 0 -0.420619 2.299899 0.098465 27 1 0 -1.035626 0.975562 -1.901392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6014742 0.3228007 0.2459059 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1208.7854037421 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515394/Gau-26813.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000380 0.000024 0.000178 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 14678832. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 167. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1819 343. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 167. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1483 528. Error on total polarization charges = 0.00914 SCF Done: E(RB3LYP) = -3112.21308810 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0069 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 0.000003651 0.000000200 -0.000001079 2 6 0.000003562 0.000001280 -0.000002174 3 6 0.000001663 -0.000001150 -0.000003457 4 6 0.000006031 0.000003889 0.000000707 5 6 0.000003133 0.000006269 -0.000002829 6 6 0.000005487 0.000002929 -0.000001174 7 6 0.000003020 0.000000779 -0.000001147 8 6 0.000006718 -0.000000297 0.000000884 9 1 0.000003252 -0.000003814 0.000000652 10 1 0.000004836 -0.000000958 -0.000000535 11 1 0.000005767 0.000005405 -0.000002264 12 1 0.000004837 0.000008391 -0.000002539 13 1 0.000002617 0.000004342 -0.000002351 14 1 0.000002100 -0.000005014 0.000001140 15 6 -0.000001343 -0.000002992 0.000001104 16 6 -0.000004283 0.000001105 0.000000977 17 6 -0.000006900 0.000000476 0.000001276 18 6 -0.000007748 -0.000002095 0.000002135 19 6 -0.000007242 -0.000006242 0.000002568 20 6 -0.000002613 -0.000002680 0.000001743 21 1 -0.000001818 -0.000006000 0.000001262 22 1 -0.000007068 -0.000006623 0.000002786 23 1 -0.000010522 -0.000002543 0.000002661 24 1 -0.000008966 0.000002487 0.000000947 25 1 -0.000002826 0.000002804 -0.000000401 26 35 0.000002553 0.000003062 -0.000000739 27 1 0.000002103 -0.000003009 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010522 RMS 0.000003852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001989 RMS 0.000000544 Search for a local minimum. Step number 12 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 12 DE= 1.93D-07 DEPred=-1.89D-07 R=-1.02D+00 Trust test=-1.02D+00 RLast= 9.42D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 1 1 0 1 1 0 Eigenvalues --- 0.00204 0.00344 0.01391 0.01576 0.01620 Eigenvalues --- 0.01903 0.01944 0.01965 0.02018 0.02026 Eigenvalues --- 0.02087 0.02100 0.02117 0.02123 0.02139 Eigenvalues --- 0.02143 0.02161 0.02168 0.02193 0.02213 Eigenvalues --- 0.02394 0.02459 0.05296 0.07749 0.09641 Eigenvalues --- 0.12931 0.14788 0.15761 0.15951 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16028 Eigenvalues --- 0.16076 0.16120 0.17189 0.18189 0.20227 Eigenvalues --- 0.21987 0.22008 0.22023 0.22376 0.23435 Eigenvalues --- 0.23835 0.24757 0.29367 0.33507 0.34815 Eigenvalues --- 0.35036 0.35183 0.35234 0.35304 0.35325 Eigenvalues --- 0.35347 0.35349 0.35376 0.35403 0.35669 Eigenvalues --- 0.35845 0.38004 0.39294 0.41365 0.42024 Eigenvalues --- 0.42807 0.43764 0.44460 0.44873 0.45574 Eigenvalues --- 0.46294 0.46667 0.47247 0.49127 0.60973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.59755525D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34887 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.65113 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012633 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80204 0.00000 0.00000 -0.00001 -0.00000 2.80204 R2 2.88105 -0.00000 -0.00005 0.00007 0.00001 2.88106 R3 3.73937 -0.00000 0.00014 -0.00017 -0.00003 3.73934 R4 2.06015 0.00000 -0.00009 0.00009 0.00000 2.06015 R5 2.63385 0.00000 0.00002 -0.00001 0.00001 2.63386 R6 2.06020 0.00000 0.00004 -0.00004 -0.00000 2.06020 R7 2.71175 0.00000 0.00004 -0.00004 -0.00000 2.71175 R8 2.71663 0.00000 0.00007 -0.00007 0.00000 2.71663 R9 2.60506 -0.00000 -0.00003 0.00003 -0.00000 2.60506 R10 2.04245 0.00000 0.00004 -0.00004 0.00000 2.04245 R11 2.65921 0.00000 0.00005 -0.00005 -0.00000 2.65921 R12 2.04896 0.00000 0.00002 -0.00002 0.00000 2.04896 R13 2.65203 0.00000 -0.00001 0.00002 0.00000 2.65203 R14 2.05186 0.00000 0.00002 -0.00002 -0.00000 2.05186 R15 2.60673 -0.00000 -0.00000 0.00000 -0.00000 2.60672 R16 2.04865 0.00000 0.00001 -0.00001 0.00000 2.04865 R17 2.05068 0.00000 0.00003 -0.00003 0.00000 2.05069 R18 2.65346 -0.00000 -0.00005 0.00005 0.00000 2.65346 R19 2.65128 0.00000 0.00006 -0.00006 0.00001 2.65129 R20 2.63127 0.00000 -0.00001 0.00001 0.00000 2.63127 R21 2.05146 0.00000 -0.00001 0.00000 -0.00000 2.05146 R22 2.64216 -0.00000 0.00003 -0.00003 -0.00000 2.64216 R23 2.05138 -0.00000 -0.00000 0.00000 -0.00000 2.05138 R24 2.64193 0.00000 -0.00002 0.00003 0.00000 2.64193 R25 2.05202 0.00000 0.00000 -0.00000 0.00000 2.05202 R26 2.63345 -0.00000 0.00002 -0.00002 -0.00000 2.63344 R27 2.05158 0.00000 -0.00000 0.00000 -0.00000 2.05158 R28 2.05247 0.00000 0.00000 -0.00000 0.00000 2.05247 A1 1.81985 0.00000 0.00006 -0.00010 -0.00004 1.81981 A2 2.06836 -0.00000 -0.00051 0.00051 0.00000 2.06836 A3 1.88616 -0.00000 0.00034 -0.00034 0.00001 1.88617 A4 1.96588 0.00000 0.00029 -0.00027 0.00002 1.96590 A5 1.90907 -0.00000 -0.00022 0.00022 -0.00000 1.90907 A6 1.81124 0.00000 0.00004 -0.00003 0.00001 1.81125 A7 2.36733 0.00000 -0.00048 0.00048 0.00000 2.36733 A8 1.91362 -0.00000 0.00038 -0.00037 0.00001 1.91363 A9 1.99940 -0.00000 0.00004 -0.00004 -0.00001 1.99939 A10 2.19294 0.00000 0.00009 -0.00009 0.00001 2.19294 A11 2.01939 0.00000 0.00002 -0.00002 0.00000 2.01939 A12 2.07086 -0.00000 -0.00011 0.00010 -0.00001 2.07085 A13 2.09095 0.00000 0.00003 -0.00002 0.00000 2.09095 A14 2.09464 -0.00000 -0.00008 0.00007 -0.00001 2.09463 A15 2.09753 0.00000 0.00004 -0.00004 0.00001 2.09754 A16 2.09765 0.00000 0.00004 -0.00004 0.00000 2.09765 A17 2.09459 -0.00000 0.00004 -0.00004 -0.00000 2.09459 A18 2.09091 -0.00000 -0.00009 0.00008 -0.00000 2.09091 A19 2.11865 -0.00000 -0.00003 0.00002 -0.00001 2.11864 A20 2.08075 -0.00000 -0.00004 0.00004 -0.00000 2.08075 A21 2.08378 0.00000 0.00007 -0.00006 0.00001 2.08379 A22 2.08120 -0.00000 -0.00004 0.00004 -0.00000 2.08120 A23 2.09867 0.00000 0.00005 -0.00004 0.00000 2.09867 A24 2.10331 -0.00000 -0.00001 0.00001 -0.00000 2.10331 A25 2.10701 0.00000 0.00010 -0.00010 0.00001 2.10701 A26 2.07510 -0.00000 -0.00005 0.00005 0.00000 2.07510 A27 2.10107 -0.00000 -0.00005 0.00004 -0.00001 2.10107 A28 2.10981 0.00000 0.00037 -0.00036 0.00000 2.10982 A29 2.07840 -0.00000 -0.00038 0.00038 -0.00000 2.07840 A30 2.09450 -0.00000 0.00003 -0.00003 -0.00000 2.09450 A31 2.09179 -0.00000 -0.00006 0.00007 0.00000 2.09179 A32 2.09946 -0.00000 0.00012 -0.00013 -0.00000 2.09945 A33 2.09169 0.00000 -0.00006 0.00006 0.00000 2.09169 A34 2.09590 -0.00000 0.00004 -0.00004 0.00000 2.09590 A35 2.08895 0.00000 -0.00001 0.00001 0.00001 2.08895 A36 2.09834 -0.00000 -0.00004 0.00003 -0.00001 2.09833 A37 2.09665 0.00000 0.00004 -0.00004 0.00000 2.09665 A38 2.09327 -0.00000 -0.00008 0.00007 -0.00001 2.09327 A39 2.09326 0.00000 0.00004 -0.00003 0.00001 2.09327 A40 2.09635 -0.00000 -0.00008 0.00008 -0.00000 2.09635 A41 2.09846 0.00000 0.00008 -0.00008 -0.00000 2.09846 A42 2.08836 0.00000 -0.00000 0.00000 0.00000 2.08836 A43 2.09095 0.00000 0.00004 -0.00003 0.00000 2.09095 A44 2.09528 0.00000 0.00001 -0.00000 0.00000 2.09529 A45 2.09685 -0.00000 -0.00004 0.00004 -0.00001 2.09684 D1 -1.74119 -0.00000 0.00392 -0.00395 -0.00003 -1.74122 D2 1.31189 -0.00000 0.00290 -0.00284 0.00006 1.31196 D3 0.46076 -0.00000 0.00400 -0.00403 -0.00004 0.46072 D4 -2.76935 0.00000 0.00298 -0.00292 0.00006 -2.76929 D5 2.51208 -0.00000 0.00399 -0.00400 -0.00001 2.51207 D6 -0.71803 0.00000 0.00297 -0.00289 0.00008 -0.71794 D7 1.23382 0.00000 0.00005 0.00011 0.00017 1.23398 D8 -1.87493 0.00000 -0.00038 0.00055 0.00017 -1.87477 D9 -1.03101 0.00000 0.00046 -0.00028 0.00018 -1.03083 D10 2.14343 0.00000 0.00003 0.00015 0.00018 2.14360 D11 -3.03548 -0.00000 0.00038 -0.00023 0.00015 -3.03533 D12 0.13895 -0.00000 -0.00005 0.00021 0.00015 0.13911 D13 -0.10074 0.00000 -0.00148 0.00149 0.00001 -0.10073 D14 3.03885 0.00000 -0.00225 0.00227 0.00002 3.03887 D15 3.13251 -0.00000 -0.00044 0.00035 -0.00009 3.13242 D16 -0.01108 -0.00000 -0.00121 0.00113 -0.00008 -0.01116 D17 3.12880 -0.00000 -0.00116 0.00114 -0.00002 3.12878 D18 -0.02573 -0.00000 -0.00150 0.00148 -0.00002 -0.02575 D19 -0.01074 -0.00000 -0.00037 0.00034 -0.00003 -0.01077 D20 3.11792 -0.00000 -0.00071 0.00068 -0.00002 3.11790 D21 -3.13672 -0.00000 0.00111 -0.00111 0.00000 -3.13672 D22 0.00031 0.00000 0.00081 -0.00081 0.00000 0.00031 D23 0.00302 -0.00000 0.00040 -0.00039 0.00001 0.00302 D24 3.14005 0.00000 0.00010 -0.00009 0.00001 3.14006 D25 0.01136 0.00000 0.00013 -0.00010 0.00003 0.01139 D26 -3.13954 0.00000 0.00003 -0.00001 0.00002 -3.13952 D27 -3.11728 0.00000 0.00046 -0.00044 0.00003 -3.11725 D28 0.01500 0.00000 0.00037 -0.00035 0.00002 0.01502 D29 -0.00428 -0.00000 0.00011 -0.00012 -0.00001 -0.00429 D30 3.13343 -0.00000 0.00006 -0.00007 -0.00001 3.13342 D31 -3.13657 -0.00000 0.00020 -0.00021 -0.00000 -3.13658 D32 0.00113 0.00000 0.00015 -0.00015 -0.00000 0.00113 D33 -0.00353 -0.00000 -0.00009 0.00008 -0.00001 -0.00354 D34 3.14113 -0.00000 -0.00012 0.00011 -0.00001 3.14112 D35 -3.14124 -0.00000 -0.00003 0.00002 -0.00001 -3.14125 D36 0.00343 -0.00000 -0.00006 0.00005 -0.00001 0.00342 D37 0.00398 0.00000 -0.00017 0.00018 0.00001 0.00399 D38 -3.13299 -0.00000 0.00013 -0.00012 0.00001 -3.13298 D39 -3.14069 0.00000 -0.00014 0.00015 0.00001 -3.14069 D40 0.00552 -0.00000 0.00016 -0.00015 0.00001 0.00553 D41 -3.13279 -0.00000 -0.00066 0.00065 -0.00001 -3.13280 D42 0.03281 0.00000 -0.00069 0.00070 0.00000 0.03282 D43 -0.02435 -0.00000 -0.00023 0.00022 -0.00001 -0.02435 D44 3.14126 0.00000 -0.00026 0.00027 0.00000 3.14127 D45 3.13033 0.00000 0.00056 -0.00056 0.00000 3.13033 D46 -0.02707 -0.00000 0.00039 -0.00038 0.00000 -0.02706 D47 0.02129 0.00000 0.00013 -0.00013 0.00000 0.02129 D48 -3.13611 -0.00000 -0.00005 0.00005 0.00000 -3.13611 D49 0.01569 0.00000 0.00016 -0.00016 0.00001 0.01570 D50 -3.12847 0.00000 0.00016 -0.00015 0.00001 -3.12846 D51 3.13338 -0.00000 0.00020 -0.00020 -0.00001 3.13337 D52 -0.01079 -0.00000 0.00020 -0.00020 -0.00000 -0.01079 D53 -0.00401 0.00000 0.00001 -0.00000 0.00000 -0.00401 D54 3.13812 0.00000 -0.00002 0.00001 -0.00000 3.13812 D55 3.14016 -0.00000 0.00001 -0.00001 0.00000 3.14016 D56 -0.00088 -0.00000 -0.00001 0.00001 -0.00000 -0.00089 D57 0.00095 -0.00000 -0.00011 0.00010 -0.00001 0.00094 D58 -3.13363 0.00000 -0.00001 0.00000 -0.00001 -3.13363 D59 -3.14119 -0.00000 -0.00009 0.00008 -0.00001 -3.14120 D60 0.00742 0.00000 0.00001 -0.00002 -0.00000 0.00741 D61 -0.00960 0.00000 0.00004 -0.00004 0.00001 -0.00959 D62 -3.13537 0.00000 0.00022 -0.00022 0.00001 -3.13537 D63 3.12502 -0.00000 -0.00006 0.00006 0.00000 3.12502 D64 -0.00076 0.00000 0.00012 -0.00012 0.00000 -0.00075 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000620 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-1.343681D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4828 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5246 -DE/DX = 0.0 ! ! R3 R(1,26) 1.9788 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0902 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3938 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0902 -DE/DX = 0.0 ! ! R7 R(3,4) 1.435 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4376 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3785 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0808 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4072 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4034 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0858 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3794 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0841 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0852 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4042 -DE/DX = 0.0 ! ! R19 R(15,20) 1.403 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3924 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0856 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3982 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0855 -DE/DX = 0.0 ! ! R24 R(18,19) 1.398 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0859 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3936 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0857 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,15) 104.2697 -DE/DX = 0.0 ! ! A2 A(2,1,26) 118.508 -DE/DX = 0.0 ! ! A3 A(2,1,27) 108.0689 -DE/DX = 0.0 ! ! A4 A(15,1,26) 112.6365 -DE/DX = 0.0 ! ! A5 A(15,1,27) 109.3816 -DE/DX = 0.0 ! ! A6 A(26,1,27) 103.7764 -DE/DX = 0.0 ! ! A7 A(1,2,3) 135.6381 -DE/DX = 0.0 ! ! A8 A(1,2,14) 109.6425 -DE/DX = 0.0 ! ! A9 A(3,2,14) 114.5569 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.6459 -DE/DX = 0.0 ! ! A11 A(2,3,8) 115.7023 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.6517 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.8023 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.0139 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.1796 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1862 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.0111 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.8005 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.3895 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.2182 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.3919 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.2442 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.2447 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.5109 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.7226 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8943 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.3826 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.8833 -DE/DX = 0.0 ! ! A29 A(1,15,20) 119.0838 -DE/DX = 0.0 ! ! A30 A(16,15,20) 120.0061 -DE/DX = 0.0 ! ! A31 A(15,16,17) 119.8507 -DE/DX = 0.0 ! ! A32 A(15,16,25) 120.2902 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.8449 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.086 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.6878 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.226 -DE/DX = 0.0 ! ! A37 A(17,18,19) 120.1293 -DE/DX = 0.0 ! ! A38 A(17,18,23) 119.9356 -DE/DX = 0.0 ! ! A39 A(19,18,23) 119.935 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.112 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.2328 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.654 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.8024 -DE/DX = 0.0 ! ! A44 A(15,20,21) 120.0509 -DE/DX = 0.0 ! ! A45 A(19,20,21) 120.1404 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -99.7627 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 75.1659 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 26.3994 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -158.672 -DE/DX = 0.0 ! ! D5 D(27,1,2,3) 143.9316 -DE/DX = 0.0 ! ! D6 D(27,1,2,14) -41.1398 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 70.6925 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) -107.4258 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -59.0725 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 122.8093 -DE/DX = 0.0 ! ! D11 D(27,1,15,16) -173.9203 -DE/DX = 0.0 ! ! D12 D(27,1,15,20) 7.9614 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -5.7722 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 174.1131 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) 179.4796 -DE/DX = 0.0 ! ! D16 D(14,2,3,8) -0.6351 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.2669 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) -1.4741 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -0.6154 -DE/DX = 0.0 ! ! D20 D(8,3,4,13) 178.6436 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -179.721 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.0179 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.1729 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 179.9117 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.6511 -DE/DX = 0.0 ! ! D26 D(3,4,5,12) -179.8827 -DE/DX = 0.0 ! ! D27 D(13,4,5,6) -178.6067 -DE/DX = 0.0 ! ! D28 D(13,4,5,12) 0.8595 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.2451 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.5324 -DE/DX = 0.0 ! ! D31 D(12,5,6,7) -179.7125 -DE/DX = 0.0 ! ! D32 D(12,5,6,11) 0.065 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.2025 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.9735 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) -179.9796 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.1964 -DE/DX = 0.0 ! ! D37 D(6,7,8,3) 0.2279 -DE/DX = 0.0 ! ! D38 D(6,7,8,9) -179.507 -DE/DX = 0.0 ! ! D39 D(10,7,8,3) -179.9485 -DE/DX = 0.0 ! ! D40 D(10,7,8,9) 0.3165 -DE/DX = 0.0 ! ! D41 D(1,15,16,17) -179.4959 -DE/DX = 0.0 ! ! D42 D(1,15,16,25) 1.88 -DE/DX = 0.0 ! ! D43 D(20,15,16,17) -1.395 -DE/DX = 0.0 ! ! D44 D(20,15,16,25) 179.981 -DE/DX = 0.0 ! ! D45 D(1,15,20,19) 179.3546 -DE/DX = 0.0 ! ! D46 D(1,15,20,21) -1.5509 -DE/DX = 0.0 ! ! D47 D(16,15,20,19) 1.2196 -DE/DX = 0.0 ! ! D48 D(16,15,20,21) -179.686 -DE/DX = 0.0 ! ! D49 D(15,16,17,18) 0.899 -DE/DX = 0.0 ! ! D50 D(15,16,17,24) -179.2482 -DE/DX = 0.0 ! ! D51 D(25,16,17,18) 179.5293 -DE/DX = 0.0 ! ! D52 D(25,16,17,24) -0.618 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) -0.23 -DE/DX = 0.0 ! ! D54 D(16,17,18,23) 179.8013 -DE/DX = 0.0 ! ! D55 D(24,17,18,19) 179.918 -DE/DX = 0.0 ! ! D56 D(24,17,18,23) -0.0506 -DE/DX = 0.0 ! ! D57 D(17,18,19,20) 0.0543 -DE/DX = 0.0 ! ! D58 D(17,18,19,22) -179.5437 -DE/DX = 0.0 ! ! D59 D(23,18,19,20) -179.9771 -DE/DX = 0.0 ! ! D60 D(23,18,19,22) 0.425 -DE/DX = 0.0 ! ! D61 D(18,19,20,15) -0.5499 -DE/DX = 0.0 ! ! D62 D(18,19,20,21) -179.6436 -DE/DX = 0.0 ! ! D63 D(22,19,20,15) 179.0504 -DE/DX = 0.0 ! ! D64 D(22,19,20,21) -0.0433 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092901 0.067259 0.120617 2 6 0 -0.030618 0.018575 1.601284 3 6 0 0.984739 -0.029681 2.554867 4 6 0 2.386486 -0.162431 2.277916 5 6 0 3.291439 -0.182185 3.317645 6 6 0 2.842889 -0.086394 4.647989 7 6 0 1.478344 0.035767 4.952298 8 6 0 0.558822 0.066610 3.924520 9 1 0 -0.500171 0.168573 4.138394 10 1 0 1.153275 0.107809 5.984002 11 1 0 3.568729 -0.111251 5.455144 12 1 0 4.351508 -0.280431 3.112155 13 1 0 2.729207 -0.258617 1.257399 14 1 0 -1.035347 0.113554 2.013666 15 6 0 -0.333750 1.538773 -0.197194 16 6 0 0.676651 2.493579 0.000490 17 6 0 0.429899 3.833448 -0.287021 18 6 0 -0.826962 4.230239 -0.753649 19 6 0 -1.838404 3.282792 -0.937672 20 6 0 -1.597777 1.939469 -0.655544 21 1 0 -2.381416 1.202192 -0.803838 22 1 0 -2.812651 3.587947 -1.306942 23 1 0 -1.017717 5.276273 -0.974036 24 1 0 1.216798 4.567599 -0.144829 25 1 0 1.656271 2.188693 0.355292 26 35 0 1.409955 -0.699195 -0.913584 27 1 0 -0.954562 -0.518069 -0.200997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482776 0.000000 3 C 2.663884 1.393771 0.000000 4 C 3.294549 2.516543 1.434999 0.000000 5 C 4.662292 3.744631 2.434328 1.378538 0.000000 6 C 5.398108 4.189329 2.799482 2.414815 1.407192 7 C 5.080841 3.675127 2.448593 2.831311 2.450899 8 C 3.859329 2.397326 1.437576 2.470652 2.810230 9 H 4.039637 2.584552 2.179867 3.450179 3.895250 10 H 5.994488 4.540681 3.436026 3.915216 3.430059 11 H 6.472756 5.274883 3.885263 3.390442 2.156577 12 H 5.368702 4.644907 3.421780 2.138034 1.084262 13 H 3.059863 2.794947 2.186094 1.080816 2.136951 14 H 2.115179 1.090211 2.096225 3.443100 4.528675 15 C 1.524587 2.374324 3.431078 4.052154 5.334584 16 C 2.548268 3.031240 3.603693 3.894174 5.000035 17 C 3.824090 4.281475 4.827829 5.135580 6.107973 18 C 4.316664 4.890602 5.689943 6.229942 7.280532 19 C 3.808728 4.513259 5.580362 6.329239 7.511929 20 C 2.524331 3.352476 4.566583 5.375642 6.647712 21 H 2.716614 3.565363 4.912169 5.838860 7.147335 22 H 4.672281 5.379397 6.513138 7.344901 8.535843 23 H 5.402534 5.937174 6.679531 7.193281 8.172032 24 H 4.694553 5.029769 5.336402 5.441603 6.233242 25 H 2.759557 3.017864 3.195351 3.123696 4.131630 26 Br 1.978788 2.985802 3.557979 3.380444 4.659462 27 H 1.090185 2.095203 3.405025 4.175415 5.524688 6 7 8 9 10 6 C 0.000000 7 C 1.403392 0.000000 8 C 2.400788 1.379420 0.000000 9 H 3.391276 2.143502 1.085175 0.000000 10 H 2.162740 1.084101 2.143954 2.478678 0.000000 11 H 1.085799 2.155035 3.381418 4.285800 2.482357 12 H 2.161565 3.426540 3.894206 4.979313 4.315893 13 H 3.396864 3.911981 3.453966 4.348737 4.995859 14 H 4.692585 3.867848 2.488964 2.191782 4.533615 15 C 6.017309 5.662153 4.466819 4.549997 6.516601 16 C 5.740043 5.586050 4.615417 4.890073 6.459217 17 C 6.748482 6.555309 5.651793 5.820708 7.330033 18 C 7.828079 7.447541 6.414162 6.366790 8.143200 19 C 8.029043 7.499049 6.303287 6.103743 8.181701 20 C 7.207711 6.673417 5.397732 5.227108 7.416660 21 H 7.660041 7.027901 5.682597 5.388238 7.730879 22 H 8.997062 8.379064 7.150863 6.833109 8.999878 23 H 8.675808 8.295460 7.322699 7.245233 8.935352 24 H 6.875676 6.825438 6.103395 6.375376 7.579995 25 H 5.001133 5.079292 4.294999 4.800311 6.022081 26 Br 5.775805 5.912142 4.971734 5.470292 6.949377 27 H 6.174111 5.725576 4.433065 4.416816 6.564215 11 12 13 14 15 11 H 0.000000 12 H 2.476078 0.000000 13 H 4.283407 2.464235 0.000000 14 H 5.752549 5.511815 3.857761 0.000000 15 C 7.064053 6.017719 3.837728 2.722386 0.000000 16 C 6.700933 5.557172 3.656145 3.556450 1.404153 17 C 7.641032 6.622493 4.941361 4.612777 2.420075 18 C 8.758981 7.880808 6.069636 4.964731 2.792292 19 C 9.034640 8.210522 6.182474 4.404471 2.419482 20 C 8.260675 7.383597 5.216678 3.282526 1.402999 21 H 8.735228 7.928773 5.700976 3.306866 2.161998 22 H 10.006593 9.263798 7.216931 5.124125 3.402294 23 H 9.560087 8.740852 7.046542 5.964926 3.878170 24 H 7.667002 6.628555 5.248427 5.437809 3.403047 25 H 5.912337 4.578337 2.820339 3.781694 2.165138 26 Br 6.750310 5.003466 2.578314 3.899854 2.926128 27 H 7.253798 6.260018 3.970439 2.304388 2.148492 16 17 18 19 20 16 C 0.000000 17 C 1.392407 0.000000 18 C 2.417760 1.398172 0.000000 19 C 2.797947 2.423173 1.398048 0.000000 20 C 2.431140 2.799006 2.418969 1.393561 0.000000 21 H 3.415611 3.885112 3.404103 2.154453 1.086121 22 H 3.883587 3.408026 2.159082 1.085651 2.148888 23 H 3.400583 2.156230 1.085884 2.156112 3.401789 24 H 2.148123 1.085544 2.159034 3.407872 3.884550 25 H 1.085585 2.149831 3.400604 3.883499 3.416538 26 Br 3.401041 4.679524 5.415598 5.138934 4.009438 27 H 3.430959 4.567256 4.782064 3.971197 2.580665 21 22 23 24 25 21 H 0.000000 22 H 2.476066 0.000000 23 H 4.299626 2.486576 0.000000 24 H 4.970654 4.306586 2.486536 0.000000 25 H 4.315053 4.969125 4.295402 2.470314 0.000000 26 Br 4.242855 6.030317 6.450075 5.326107 3.163956 27 H 2.314871 4.640579 5.846022 5.530097 3.801639 26 27 26 Br 0.000000 27 H 2.476193 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660416 0.631109 -0.937507 2 6 0 0.524791 -0.224952 -1.184633 3 6 0 1.740870 -0.452546 -0.542801 4 6 0 2.228433 0.261323 0.602579 5 6 0 3.447259 -0.075087 1.151813 6 6 0 4.218792 -1.105961 0.584166 7 6 0 3.773963 -1.817147 -0.540935 8 6 0 2.552634 -1.500737 -1.098644 9 1 0 2.187092 -2.044114 -1.963934 10 1 0 4.383716 -2.607710 -0.963411 11 1 0 5.179927 -1.352810 1.024898 12 1 0 3.818038 0.460796 2.018403 13 1 0 1.646224 1.068040 1.024957 14 1 0 0.339309 -0.868100 -2.045165 15 6 0 -1.679043 -0.310761 -0.305332 16 6 0 -1.497925 -0.797718 0.999166 17 6 0 -2.436521 -1.665243 1.551645 18 6 0 -3.547172 -2.065597 0.802609 19 6 0 -3.721622 -1.592681 -0.501406 20 6 0 -2.788386 -0.721311 -1.059794 21 1 0 -2.926471 -0.349070 -2.070748 22 1 0 -4.587243 -1.896616 -1.081889 23 1 0 -4.275952 -2.744777 1.234743 24 1 0 -2.300211 -2.030436 2.564789 25 1 0 -0.641061 -0.483358 1.586922 26 35 0 -0.420619 2.299899 0.098465 27 1 0 -1.035626 0.975562 -1.901392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6014742 0.3228007 0.2459059 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.92932 -61.89101 -56.41135 -56.40739 -56.40716 Alpha occ. eigenvalues -- -10.30782 -10.29541 -10.26303 -10.25669 -10.25538 Alpha occ. eigenvalues -- -10.25060 -10.23990 -10.23481 -10.23430 -10.21770 Alpha occ. eigenvalues -- -10.21693 -10.21249 -10.21016 -10.20985 -8.60133 Alpha occ. eigenvalues -- -6.55525 -6.54207 -6.54177 -2.67078 -2.66717 Alpha occ. eigenvalues -- -2.66692 -2.65642 -2.65641 -0.92003 -0.89459 Alpha occ. eigenvalues -- -0.85895 -0.81848 -0.79772 -0.77413 -0.76757 Alpha occ. eigenvalues -- -0.74601 -0.68568 -0.65363 -0.62948 -0.62427 Alpha occ. eigenvalues -- -0.59691 -0.55418 -0.53479 -0.52969 -0.51154 Alpha occ. eigenvalues -- -0.49275 -0.47720 -0.47057 -0.46846 -0.45306 Alpha occ. eigenvalues -- -0.44658 -0.44075 -0.41928 -0.40996 -0.39903 Alpha occ. eigenvalues -- -0.38832 -0.38036 -0.37247 -0.36343 -0.32976 Alpha occ. eigenvalues -- -0.30573 -0.30122 -0.29928 -0.27331 -0.26895 Alpha virt. eigenvalues -- -0.16451 -0.05423 -0.04287 -0.02311 -0.01323 Alpha virt. eigenvalues -- -0.00329 0.06372 0.08190 0.08805 0.11410 Alpha virt. eigenvalues -- 0.11587 0.12656 0.13402 0.14076 0.15111 Alpha virt. eigenvalues -- 0.15453 0.16647 0.17453 0.17989 0.18562 Alpha virt. eigenvalues -- 0.19920 0.20968 0.22452 0.26387 0.26852 Alpha virt. eigenvalues -- 0.28751 0.28779 0.29143 0.30310 0.30881 Alpha virt. eigenvalues -- 0.32236 0.34934 0.38055 0.40832 0.43168 Alpha virt. eigenvalues -- 0.43749 0.44463 0.45896 0.46790 0.47813 Alpha virt. eigenvalues -- 0.48458 0.49197 0.50283 0.50848 0.51280 Alpha virt. eigenvalues -- 0.51864 0.52374 0.53467 0.54786 0.55026 Alpha virt. eigenvalues -- 0.55656 0.56549 0.57244 0.57372 0.57682 Alpha virt. eigenvalues -- 0.58005 0.58810 0.59178 0.59708 0.59898 Alpha virt. eigenvalues -- 0.60183 0.61458 0.62702 0.64161 0.66349 Alpha virt. eigenvalues -- 0.68452 0.68741 0.71026 0.73492 0.75889 Alpha virt. eigenvalues -- 0.76684 0.78505 0.80131 0.80962 0.81645 Alpha virt. eigenvalues -- 0.82409 0.82745 0.83543 0.84010 0.84331 Alpha virt. eigenvalues -- 0.86315 0.87288 0.87890 0.90026 0.91611 Alpha virt. eigenvalues -- 0.91835 0.92291 0.93068 0.94861 0.96469 Alpha virt. eigenvalues -- 0.99038 1.00498 1.03600 1.05551 1.06188 Alpha virt. eigenvalues -- 1.08596 1.10518 1.11133 1.14225 1.15597 Alpha virt. eigenvalues -- 1.16593 1.18816 1.20208 1.22912 1.26078 Alpha virt. eigenvalues -- 1.29046 1.32752 1.37242 1.38455 1.39114 Alpha virt. eigenvalues -- 1.39901 1.41104 1.41860 1.42648 1.44468 Alpha virt. eigenvalues -- 1.45433 1.45671 1.46264 1.48603 1.48967 Alpha virt. eigenvalues -- 1.50785 1.54591 1.62421 1.68900 1.71182 Alpha virt. eigenvalues -- 1.74183 1.75664 1.77565 1.80198 1.80942 Alpha virt. eigenvalues -- 1.84243 1.85169 1.87274 1.89227 1.90255 Alpha virt. eigenvalues -- 1.90793 1.92747 1.95342 1.96026 1.99119 Alpha virt. eigenvalues -- 2.00013 2.01350 2.03659 2.07745 2.08384 Alpha virt. eigenvalues -- 2.10633 2.11506 2.11688 2.12937 2.15519 Alpha virt. eigenvalues -- 2.16650 2.19964 2.22396 2.23613 2.26106 Alpha virt. eigenvalues -- 2.26993 2.27678 2.28964 2.31935 2.32608 Alpha virt. eigenvalues -- 2.40676 2.48514 2.50442 2.54212 2.55363 Alpha virt. eigenvalues -- 2.56131 2.58855 2.59930 2.62703 2.67608 Alpha virt. eigenvalues -- 2.69404 2.70457 2.70668 2.71814 2.72268 Alpha virt. eigenvalues -- 2.74682 2.78993 2.85605 2.89714 3.02594 Alpha virt. eigenvalues -- 3.10936 3.34888 3.38024 4.02687 4.05167 Alpha virt. eigenvalues -- 4.06840 4.07691 4.09612 4.12044 4.18191 Alpha virt. eigenvalues -- 4.27713 4.28006 4.31864 4.38428 4.42491 Alpha virt. eigenvalues -- 4.67033 4.68089 8.65194 73.95410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243524 0.296420 -0.024934 -0.006664 0.000115 0.000006 2 C 0.296420 5.170712 0.462878 -0.057267 0.007464 0.000221 3 C -0.024934 0.462878 4.647303 0.479605 -0.017613 -0.028139 4 C -0.006664 -0.057267 0.479605 4.982698 0.525971 -0.032987 5 C 0.000115 0.007464 -0.017613 0.525971 4.866566 0.508776 6 C 0.000006 0.000221 -0.028139 -0.032987 0.508776 4.845230 7 C -0.000212 0.006227 -0.023826 -0.036042 -0.029169 0.514611 8 C 0.004670 -0.026346 0.447198 -0.052259 -0.039789 -0.029848 9 H 0.000287 -0.006371 -0.043636 0.004049 0.000133 0.004131 10 H 0.000001 -0.000163 0.003183 0.000424 0.003767 -0.036326 11 H -0.000000 -0.000000 0.000398 0.004539 -0.036639 0.364076 12 H 0.000000 -0.000181 0.002986 -0.033283 0.367691 -0.036611 13 H 0.001012 -0.008982 -0.039361 0.351731 -0.031005 0.004106 14 H -0.039701 0.347550 -0.031761 0.004495 -0.000133 0.000001 15 C 0.289577 -0.031136 -0.006031 -0.000530 0.000001 0.000002 16 C -0.065816 -0.001165 0.000755 -0.000479 -0.000022 0.000002 17 C 0.004806 0.000214 -0.000066 0.000023 0.000001 -0.000000 18 C 0.000422 -0.000049 0.000003 0.000000 -0.000000 -0.000000 19 C 0.005822 -0.000296 0.000009 -0.000000 -0.000000 -0.000000 20 C -0.040994 -0.002197 0.000042 -0.000007 0.000000 0.000000 21 H -0.008360 0.000081 -0.000007 0.000000 -0.000000 -0.000000 22 H -0.000163 -0.000001 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000007 0.000000 0.000000 -0.000000 0.000000 0.000000 24 H -0.000161 -0.000007 0.000003 -0.000001 -0.000000 -0.000000 25 H -0.006768 -0.000264 0.001402 0.002390 0.000084 -0.000002 26 Br 0.263387 -0.044627 -0.006863 -0.015350 0.000967 -0.000014 27 H 0.364054 -0.032679 0.003583 -0.000057 0.000002 0.000000 7 8 9 10 11 12 1 C -0.000212 0.004670 0.000287 0.000001 -0.000000 0.000000 2 C 0.006227 -0.026346 -0.006371 -0.000163 -0.000000 -0.000181 3 C -0.023826 0.447198 -0.043636 0.003183 0.000398 0.002986 4 C -0.036042 -0.052259 0.004049 0.000424 0.004539 -0.033283 5 C -0.029169 -0.039789 0.000133 0.003767 -0.036639 0.367691 6 C 0.514611 -0.029848 0.004131 -0.036326 0.364076 -0.036611 7 C 4.865059 0.523706 -0.032871 0.367799 -0.037010 0.003765 8 C 0.523706 4.971348 0.363498 -0.033227 0.004509 0.000539 9 H -0.032871 0.363498 0.492405 -0.004290 -0.000131 0.000012 10 H 0.367799 -0.033227 -0.004290 0.500456 -0.004393 -0.000120 11 H -0.037010 0.004509 -0.000131 -0.004393 0.496750 -0.004358 12 H 0.003765 0.000539 0.000012 -0.000120 -0.004358 0.501720 13 H 0.000101 0.004170 -0.000095 0.000011 -0.000125 -0.004254 14 H 0.000484 -0.006302 0.006628 -0.000017 -0.000000 0.000002 15 C 0.000004 -0.000364 -0.000025 -0.000000 0.000000 -0.000000 16 C 0.000006 -0.000242 0.000000 -0.000000 0.000000 -0.000000 17 C 0.000000 -0.000003 0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000001 0.000000 0.000000 -0.000000 0.000000 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000007 -0.000003 -0.000000 0.000000 -0.000000 21 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 24 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 25 H -0.000017 0.000019 0.000000 0.000000 -0.000000 0.000000 26 Br -0.000001 -0.000111 0.000003 -0.000000 0.000000 0.000021 27 H 0.000001 -0.000155 -0.000004 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.001012 -0.039701 0.289577 -0.065816 0.004806 0.000422 2 C -0.008982 0.347550 -0.031136 -0.001165 0.000214 -0.000049 3 C -0.039361 -0.031761 -0.006031 0.000755 -0.000066 0.000003 4 C 0.351731 0.004495 -0.000530 -0.000479 0.000023 0.000000 5 C -0.031005 -0.000133 0.000001 -0.000022 0.000001 -0.000000 6 C 0.004106 0.000001 0.000002 0.000002 -0.000000 -0.000000 7 C 0.000101 0.000484 0.000004 0.000006 0.000000 -0.000000 8 C 0.004170 -0.006302 -0.000364 -0.000242 -0.000003 0.000001 9 H -0.000095 0.006628 -0.000025 0.000000 0.000000 0.000000 10 H 0.000011 -0.000017 -0.000000 -0.000000 0.000000 0.000000 11 H -0.000125 -0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.004254 0.000002 -0.000000 -0.000000 -0.000000 0.000000 13 H 0.486987 -0.000035 -0.000350 0.000006 0.000005 0.000000 14 H -0.000035 0.459439 0.001283 -0.000012 -0.000007 -0.000001 15 C -0.000350 0.001283 4.821724 0.516764 -0.022424 -0.034093 16 C 0.000006 -0.000012 0.516764 4.949180 0.540067 -0.038283 17 C 0.000005 -0.000007 -0.022424 0.540067 4.849711 0.539798 18 C 0.000000 -0.000001 -0.034093 -0.038283 0.539798 4.858617 19 C 0.000000 -0.000031 -0.026236 -0.042226 -0.027187 0.540126 20 C -0.000005 0.001167 0.539518 -0.043544 -0.041918 -0.037608 21 H -0.000000 0.000187 -0.043204 0.004864 0.000259 0.004332 22 H 0.000000 0.000000 0.003908 0.000696 0.004210 -0.039374 23 H 0.000000 -0.000000 0.000615 0.004709 -0.039981 0.364424 24 H -0.000000 0.000000 0.003633 -0.037589 0.364046 -0.038960 25 H 0.000667 0.000005 -0.049103 0.359618 -0.032363 0.004378 26 Br 0.020532 0.003345 -0.049983 -0.003987 0.000049 0.000031 27 H 0.000124 -0.004483 -0.035425 0.004833 -0.000091 -0.000002 19 20 21 22 23 24 1 C 0.005822 -0.040994 -0.008360 -0.000163 0.000007 -0.000161 2 C -0.000296 -0.002197 0.000081 -0.000001 0.000000 -0.000007 3 C 0.000009 0.000042 -0.000007 0.000000 0.000000 0.000003 4 C -0.000000 -0.000007 0.000000 0.000000 -0.000000 -0.000001 5 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 6 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 C 0.000000 -0.000007 -0.000000 0.000000 -0.000000 0.000000 9 H -0.000000 -0.000003 -0.000000 0.000000 0.000000 0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000000 -0.000005 -0.000000 0.000000 0.000000 -0.000000 14 H -0.000031 0.001167 0.000187 0.000000 -0.000000 0.000000 15 C -0.026236 0.539518 -0.043204 0.003908 0.000615 0.003633 16 C -0.042226 -0.043544 0.004864 0.000696 0.004709 -0.037589 17 C -0.027187 -0.041918 0.000259 0.004210 -0.039981 0.364046 18 C 0.540126 -0.037608 0.004332 -0.039374 0.364424 -0.038960 19 C 4.863665 0.529889 -0.036162 0.363458 -0.040323 0.004192 20 C 0.529889 4.925901 0.361900 -0.037252 0.004563 0.000730 21 H -0.036162 0.361900 0.538828 -0.004886 -0.000147 0.000014 22 H 0.363458 -0.037252 -0.004886 0.543737 -0.004940 -0.000155 23 H -0.040323 0.004563 -0.000147 -0.004940 0.545837 -0.004880 24 H 0.004192 0.000730 0.000014 -0.000155 -0.004880 0.543506 25 H 0.000300 0.004590 -0.000135 0.000014 -0.000154 -0.004810 26 Br -0.000196 0.002115 0.000109 0.000003 -0.000000 0.000000 27 H 0.000299 -0.003901 0.005536 -0.000011 -0.000000 0.000002 25 26 27 1 C -0.006768 0.263387 0.364054 2 C -0.000264 -0.044627 -0.032679 3 C 0.001402 -0.006863 0.003583 4 C 0.002390 -0.015350 -0.000057 5 C 0.000084 0.000967 0.000002 6 C -0.000002 -0.000014 0.000000 7 C -0.000017 -0.000001 0.000001 8 C 0.000019 -0.000111 -0.000155 9 H 0.000000 0.000003 -0.000004 10 H 0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 0.000000 12 H 0.000000 0.000021 -0.000000 13 H 0.000667 0.020532 0.000124 14 H 0.000005 0.003345 -0.004483 15 C -0.049103 -0.049983 -0.035425 16 C 0.359618 -0.003987 0.004833 17 C -0.032363 0.000049 -0.000091 18 C 0.004378 0.000031 -0.000002 19 C 0.000300 -0.000196 0.000299 20 C 0.004590 0.002115 -0.003901 21 H -0.000135 0.000109 0.005536 22 H 0.000014 0.000003 -0.000011 23 H -0.000154 -0.000000 -0.000000 24 H -0.004810 0.000000 0.000002 25 H 0.545162 0.003772 0.000072 26 Br 0.003772 34.940752 -0.040260 27 H 0.000072 -0.040260 0.476796 Mulliken charges: 1 1 C -0.280338 2 C -0.080037 3 C 0.172888 4 C -0.121002 5 C -0.127167 6 C -0.077233 7 C -0.122614 8 C -0.131005 9 H 0.216279 10 H 0.202895 11 H 0.212384 12 H 0.202072 13 H 0.214761 14 H 0.257896 15 C 0.121878 16 C -0.148135 17 C -0.139148 18 C -0.123761 19 C -0.135104 20 C -0.162980 21 H 0.176792 22 H 0.170755 23 H 0.170271 24 H 0.170437 25 H 0.171143 26 Br -0.073696 27 H 0.261767 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018570 2 C 0.177859 3 C 0.172888 4 C 0.093759 5 C 0.074904 6 C 0.135152 7 C 0.080281 8 C 0.085274 15 C 0.121878 16 C 0.023008 17 C 0.031288 18 C 0.046510 19 C 0.035652 20 C 0.013813 26 Br -0.073696 Electronic spatial extent (au): = 4399.2810 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0360 Y= -5.0670 Z= -2.2571 Tot= 8.1977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3953 YY= -88.4309 ZZ= -80.0264 XY= -3.8281 XZ= 5.6064 YZ= 2.5275 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.8889 YY= -16.1467 ZZ= -7.7422 XY= -3.8281 XZ= 5.6064 YZ= 2.5275 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.8224 YYY= 57.1926 ZZZ= -5.7430 XYY= 7.6576 XXY= -61.9354 XXZ= 15.0024 XZZ= -0.8445 YZZ= 11.8958 YYZ= 2.1194 XYZ= 19.4611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2802.2919 YYYY= -1296.2716 ZZZZ= -517.5426 XXXY= -116.5187 XXXZ= 149.9955 YYYX= -53.9309 YYYZ= 31.1514 ZZZX= 15.7744 ZZZY= 8.1705 XXYY= -668.2380 XXZZ= -617.9748 YYZZ= -284.4610 XXYZ= 10.0823 YYXZ= -42.8513 ZZXY= -4.5745 N-N= 1.208785403742D+03 E-N=-9.782385253382D+03 KE= 3.091034747451D+03 B after Tr= 0.116571 -0.002344 -0.065313 Rot= 0.999921 -0.005211 0.007137 -0.008915 Ang= -1.44 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,B9,8,A8,3,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,3,A11,8,D10,0 H,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 C,15,B15,1,A14,2,D13,0 C,16,B16,15,A15,1,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,19,B19,18,A18,17,D17,0 H,20,B20,19,A19,18,D18,0 H,19,B21,18,A20,17,D19,0 H,18,B22,17,A21,16,D20,0 H,17,B23,16,A22,15,D21,0 H,16,B24,15,A23,20,D22,0 Br,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.48277599 B2=1.39377105 B3=1.43499855 B4=1.37853773 B5=1.4071916 B6=1.40339244 B7=1.43757641 B8=1.08517549 B9=1.08410064 B10=1.08579933 B11=1.08426215 B12=1.08081642 B13=1.09021069 B14=1.5245867 B15=1.40415307 B16=1.39240657 B17=1.39817154 B18=1.39804782 B19=1.39356129 B20=1.0861209 B21=1.08565064 B22=1.08588434 B23=1.08554436 B24=1.08558526 B25=1.978788 B26=1.09018531 A1=135.63812604 A2=125.6459315 A3=119.80232658 A4=120.18624977 A5=121.38952123 A6=118.65170636 A7=118.89426474 A8=120.51085485 A9=119.39191212 A10=119.80047465 A11=120.01388603 A12=109.6424692 A13=104.26970187 A14=120.88332021 A15=119.85068447 A16=120.08604394 A17=120.12930382 A18=120.11199873 A19=120.14042459 A20=120.23281667 A21=119.93563903 A22=119.68776854 A23=120.29017029 A24=118.50802256 A25=108.0688702 D1=-5.77221999 D2=179.26687742 D3=0.65108796 D4=-0.24513092 D5=-0.61540588 D6=179.91170186 D7=-179.94852768 D8=-179.97958652 D9=-179.71250259 D10=178.64363211 D11=174.92857637 D12=-99.76265224 D13=70.69245874 D14=-179.49591597 D15=0.89904452 D16=-0.23003557 D17=0.05427497 D18=-179.64356381 D19=-179.54369201 D20=179.80130733 D21=-179.24823725 D22=179.98100829 D23=26.39944007 D24=143.93157584 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\C14H12Br1(1+)\BESSELMAN\09- Sep-2020\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=C onnectivity\\C14H12Br(+1) cis/trans-stilbene bromonium opened cation ( H2O solvent)\\1,1\C,-0.0929007617,0.0672591021,0.1206171697\C,-0.03061 81392,0.0185748402,1.6012843706\C,0.9847385293,-0.0296810076,2.5548670 654\C,2.3864861318,-0.162430931,2.2779158647\C,3.2914388264,-0.1821852 154,3.3176449922\C,2.8428893615,-0.0863941149,4.6479891786\C,1.4783443 438,0.0357670738,4.9522980557\C,0.5588219433,0.0666097287,3.9245199786 \H,-0.5001714837,0.1685728241,4.1383944576\H,1.1532748028,0.107809313, 5.9840024265\H,3.5687289723,-0.1112514689,5.4551441618\H,4.351507815,- 0.2804308159,3.1121554558\H,2.7292071932,-0.2586171921,1.257399025\H,- 1.0353467897,0.1135538698,2.0136660668\C,-0.3337503134,1.538772705,-0. 1971938079\C,0.6766509904,2.4935794749,0.0004904549\C,0.4298989233,3.8 334476135,-0.2870209951\C,-0.8269616603,4.2302394368,-0.7536486721\C,- 1.8384041983,3.2827917727,-0.9376720693\C,-1.5977769668,1.9394692976,- 0.6555438688\H,-2.3814158448,1.2021920952,-0.8038376266\H,-2.812651118 1,3.5879469326,-1.3069423931\H,-1.0177166769,5.2762733229,-0.974035686 1\H,1.2167978282,4.5675988188,-0.14482859\H,1.6562707354,2.1886925251, 0.3552924466\Br,1.4099553697,-0.6991954168,-0.9135843911\H,-0.95456187 11,-0.5180685905,-0.2009969543\\Version=ES64L-G16RevC.01\State=1-A\HF= -3112.2130881\RMSD=4.365e-09\RMSF=3.852e-06\Dipole=-0.2903499,-0.10351 74,3.2104691\Quadrupole=1.832558,-9.4555443,7.6229864,-3.4396203,10.78 79623,-8.46775\PG=C01 [X(C14H12Br1)]\\@ The archive entry for this job was punched. The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 2 hours 6 minutes 25.4 seconds. Elapsed time: 0 days 0 hours 10 minutes 47.4 seconds. File lengths (MBytes): RWF= 206 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 9 07:52:03 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/515394/Gau-26813.chk" --------------------------------------------------------------------- C14H12Br(+1) cis/trans-stilbene bromonium opened cation (H2O solvent) --------------------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0929007617,0.0672591021,0.1206171697 C,0,-0.0306181392,0.0185748402,1.6012843706 C,0,0.9847385293,-0.0296810076,2.5548670654 C,0,2.3864861318,-0.162430931,2.2779158647 C,0,3.2914388264,-0.1821852154,3.3176449922 C,0,2.8428893615,-0.0863941149,4.6479891786 C,0,1.4783443438,0.0357670738,4.9522980557 C,0,0.5588219433,0.0666097287,3.9245199786 H,0,-0.5001714837,0.1685728241,4.1383944576 H,0,1.1532748028,0.107809313,5.9840024265 H,0,3.5687289723,-0.1112514689,5.4551441618 H,0,4.351507815,-0.2804308159,3.1121554558 H,0,2.7292071932,-0.2586171921,1.257399025 H,0,-1.0353467897,0.1135538698,2.0136660668 C,0,-0.3337503134,1.538772705,-0.1971938079 C,0,0.6766509904,2.4935794749,0.0004904549 C,0,0.4298989233,3.8334476135,-0.2870209951 C,0,-0.8269616603,4.2302394368,-0.7536486721 C,0,-1.8384041983,3.2827917727,-0.9376720693 C,0,-1.5977769668,1.9394692976,-0.6555438688 H,0,-2.3814158448,1.2021920952,-0.8038376266 H,0,-2.8126511181,3.5879469326,-1.3069423931 H,0,-1.0177166769,5.2762733229,-0.9740356861 H,0,1.2167978282,4.5675988188,-0.14482859 H,0,1.6562707354,2.1886925251,0.3552924466 Br,0,1.4099553697,-0.6991954168,-0.9135843911 H,0,-0.9545618711,-0.5180685905,-0.2009969543 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4828 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5246 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.9788 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0902 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3938 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.435 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4376 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3785 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0808 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4072 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0843 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4034 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0858 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3794 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0841 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0852 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4042 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.403 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3924 calculate D2E/DX2 analytically ! ! R21 R(16,25) 1.0856 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.3982 calculate D2E/DX2 analytically ! ! R23 R(17,24) 1.0855 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.398 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0859 calculate D2E/DX2 analytically ! ! R26 R(19,20) 1.3936 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.0857 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.0861 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 104.2697 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 118.508 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 108.0689 calculate D2E/DX2 analytically ! ! A4 A(15,1,26) 112.6365 calculate D2E/DX2 analytically ! ! A5 A(15,1,27) 109.3816 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 103.7764 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 135.6381 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 109.6425 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 114.5569 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.6459 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 115.7023 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.6517 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.8023 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.0139 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.1796 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1862 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.0111 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.8005 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.3895 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.2182 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 119.3919 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.2442 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.2447 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.5109 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.7226 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.8943 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.3826 calculate D2E/DX2 analytically ! ! A28 A(1,15,16) 120.8833 calculate D2E/DX2 analytically ! ! A29 A(1,15,20) 119.0838 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 120.0061 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 119.8507 calculate D2E/DX2 analytically ! ! A32 A(15,16,25) 120.2902 calculate D2E/DX2 analytically ! ! A33 A(17,16,25) 119.8449 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 120.086 calculate D2E/DX2 analytically ! ! A35 A(16,17,24) 119.6878 calculate D2E/DX2 analytically ! ! A36 A(18,17,24) 120.226 calculate D2E/DX2 analytically ! ! A37 A(17,18,19) 120.1293 calculate D2E/DX2 analytically ! ! A38 A(17,18,23) 119.9356 calculate D2E/DX2 analytically ! ! A39 A(19,18,23) 119.935 calculate D2E/DX2 analytically ! ! A40 A(18,19,20) 120.112 calculate D2E/DX2 analytically ! ! A41 A(18,19,22) 120.2328 calculate D2E/DX2 analytically ! ! A42 A(20,19,22) 119.654 calculate D2E/DX2 analytically ! ! A43 A(15,20,19) 119.8024 calculate D2E/DX2 analytically ! ! A44 A(15,20,21) 120.0509 calculate D2E/DX2 analytically ! ! A45 A(19,20,21) 120.1404 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -99.7627 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 75.1659 calculate D2E/DX2 analytically ! ! D3 D(26,1,2,3) 26.3994 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,14) -158.672 calculate D2E/DX2 analytically ! ! D5 D(27,1,2,3) 143.9316 calculate D2E/DX2 analytically ! ! D6 D(27,1,2,14) -41.1398 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) 70.6925 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) -107.4258 calculate D2E/DX2 analytically ! ! D9 D(26,1,15,16) -59.0725 calculate D2E/DX2 analytically ! ! D10 D(26,1,15,20) 122.8093 calculate D2E/DX2 analytically ! ! D11 D(27,1,15,16) -173.9203 calculate D2E/DX2 analytically ! ! D12 D(27,1,15,20) 7.9614 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -5.7722 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) 174.1131 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,4) 179.4796 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,8) -0.6351 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 179.2669 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,13) -1.4741 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) -0.6154 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,13) 178.6436 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,7) -179.721 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,9) 0.0179 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,7) 0.1729 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,9) 179.9117 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.6511 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,12) -179.8827 calculate D2E/DX2 analytically ! ! D27 D(13,4,5,6) -178.6067 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,12) 0.8595 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -0.2451 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,11) 179.5324 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,7) -179.7125 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,11) 0.065 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) -0.2025 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,10) 179.9735 calculate D2E/DX2 analytically ! ! D35 D(11,6,7,8) -179.9796 calculate D2E/DX2 analytically ! ! D36 D(11,6,7,10) 0.1964 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,3) 0.2279 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,9) -179.507 calculate D2E/DX2 analytically ! ! D39 D(10,7,8,3) -179.9485 calculate D2E/DX2 analytically ! ! D40 D(10,7,8,9) 0.3165 calculate D2E/DX2 analytically ! ! D41 D(1,15,16,17) -179.4959 calculate D2E/DX2 analytically ! ! D42 D(1,15,16,25) 1.88 calculate D2E/DX2 analytically ! ! D43 D(20,15,16,17) -1.395 calculate D2E/DX2 analytically ! ! D44 D(20,15,16,25) 179.981 calculate D2E/DX2 analytically ! ! D45 D(1,15,20,19) 179.3546 calculate D2E/DX2 analytically ! ! D46 D(1,15,20,21) -1.5509 calculate D2E/DX2 analytically ! ! D47 D(16,15,20,19) 1.2196 calculate D2E/DX2 analytically ! ! D48 D(16,15,20,21) -179.686 calculate D2E/DX2 analytically ! ! D49 D(15,16,17,18) 0.899 calculate D2E/DX2 analytically ! ! D50 D(15,16,17,24) -179.2482 calculate D2E/DX2 analytically ! ! D51 D(25,16,17,18) 179.5293 calculate D2E/DX2 analytically ! ! D52 D(25,16,17,24) -0.618 calculate D2E/DX2 analytically ! ! D53 D(16,17,18,19) -0.23 calculate D2E/DX2 analytically ! ! D54 D(16,17,18,23) 179.8013 calculate D2E/DX2 analytically ! ! D55 D(24,17,18,19) 179.918 calculate D2E/DX2 analytically ! ! D56 D(24,17,18,23) -0.0506 calculate D2E/DX2 analytically ! ! D57 D(17,18,19,20) 0.0543 calculate D2E/DX2 analytically ! ! D58 D(17,18,19,22) -179.5437 calculate D2E/DX2 analytically ! ! D59 D(23,18,19,20) -179.9771 calculate D2E/DX2 analytically ! ! D60 D(23,18,19,22) 0.425 calculate D2E/DX2 analytically ! ! D61 D(18,19,20,15) -0.5499 calculate D2E/DX2 analytically ! ! D62 D(18,19,20,21) -179.6436 calculate D2E/DX2 analytically ! ! D63 D(22,19,20,15) 179.0504 calculate D2E/DX2 analytically ! ! D64 D(22,19,20,21) -0.0433 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 -0.092901 0.067259 0.120617 2 6 0 -0.030618 0.018575 1.601284 3 6 0 0.984739 -0.029681 2.554867 4 6 0 2.386486 -0.162431 2.277916 5 6 0 3.291439 -0.182185 3.317645 6 6 0 2.842889 -0.086394 4.647989 7 6 0 1.478344 0.035767 4.952298 8 6 0 0.558822 0.066610 3.924520 9 1 0 -0.500171 0.168573 4.138394 10 1 0 1.153275 0.107809 5.984002 11 1 0 3.568729 -0.111251 5.455144 12 1 0 4.351508 -0.280431 3.112155 13 1 0 2.729207 -0.258617 1.257399 14 1 0 -1.035347 0.113554 2.013666 15 6 0 -0.333750 1.538773 -0.197194 16 6 0 0.676651 2.493579 0.000490 17 6 0 0.429899 3.833448 -0.287021 18 6 0 -0.826962 4.230239 -0.753649 19 6 0 -1.838404 3.282792 -0.937672 20 6 0 -1.597777 1.939469 -0.655544 21 1 0 -2.381416 1.202192 -0.803838 22 1 0 -2.812651 3.587947 -1.306942 23 1 0 -1.017717 5.276273 -0.974036 24 1 0 1.216798 4.567599 -0.144829 25 1 0 1.656271 2.188693 0.355292 26 35 0 1.409955 -0.699195 -0.913584 27 1 0 -0.954562 -0.518069 -0.200997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482776 0.000000 3 C 2.663884 1.393771 0.000000 4 C 3.294549 2.516543 1.434999 0.000000 5 C 4.662292 3.744631 2.434328 1.378538 0.000000 6 C 5.398108 4.189329 2.799482 2.414815 1.407192 7 C 5.080841 3.675127 2.448593 2.831311 2.450899 8 C 3.859329 2.397326 1.437576 2.470652 2.810230 9 H 4.039637 2.584552 2.179867 3.450179 3.895250 10 H 5.994488 4.540681 3.436026 3.915216 3.430059 11 H 6.472756 5.274883 3.885263 3.390442 2.156577 12 H 5.368702 4.644907 3.421780 2.138034 1.084262 13 H 3.059863 2.794947 2.186094 1.080816 2.136951 14 H 2.115179 1.090211 2.096225 3.443100 4.528675 15 C 1.524587 2.374324 3.431078 4.052154 5.334584 16 C 2.548268 3.031240 3.603693 3.894174 5.000035 17 C 3.824090 4.281475 4.827829 5.135580 6.107973 18 C 4.316664 4.890602 5.689943 6.229942 7.280532 19 C 3.808728 4.513259 5.580362 6.329239 7.511929 20 C 2.524331 3.352476 4.566583 5.375642 6.647712 21 H 2.716614 3.565363 4.912169 5.838860 7.147335 22 H 4.672281 5.379397 6.513138 7.344901 8.535843 23 H 5.402534 5.937174 6.679531 7.193281 8.172032 24 H 4.694553 5.029769 5.336402 5.441603 6.233242 25 H 2.759557 3.017864 3.195351 3.123696 4.131630 26 Br 1.978788 2.985802 3.557979 3.380444 4.659462 27 H 1.090185 2.095203 3.405025 4.175415 5.524688 6 7 8 9 10 6 C 0.000000 7 C 1.403392 0.000000 8 C 2.400788 1.379420 0.000000 9 H 3.391276 2.143502 1.085175 0.000000 10 H 2.162740 1.084101 2.143954 2.478678 0.000000 11 H 1.085799 2.155035 3.381418 4.285800 2.482357 12 H 2.161565 3.426540 3.894206 4.979313 4.315893 13 H 3.396864 3.911981 3.453966 4.348737 4.995859 14 H 4.692585 3.867848 2.488964 2.191782 4.533615 15 C 6.017309 5.662153 4.466819 4.549997 6.516601 16 C 5.740043 5.586050 4.615417 4.890073 6.459217 17 C 6.748482 6.555309 5.651793 5.820708 7.330033 18 C 7.828079 7.447541 6.414162 6.366790 8.143200 19 C 8.029043 7.499049 6.303287 6.103743 8.181701 20 C 7.207711 6.673417 5.397732 5.227108 7.416660 21 H 7.660041 7.027901 5.682597 5.388238 7.730879 22 H 8.997062 8.379064 7.150863 6.833109 8.999878 23 H 8.675808 8.295460 7.322699 7.245233 8.935352 24 H 6.875676 6.825438 6.103395 6.375376 7.579995 25 H 5.001133 5.079292 4.294999 4.800311 6.022081 26 Br 5.775805 5.912142 4.971734 5.470292 6.949377 27 H 6.174111 5.725576 4.433065 4.416816 6.564215 11 12 13 14 15 11 H 0.000000 12 H 2.476078 0.000000 13 H 4.283407 2.464235 0.000000 14 H 5.752549 5.511815 3.857761 0.000000 15 C 7.064053 6.017719 3.837728 2.722386 0.000000 16 C 6.700933 5.557172 3.656145 3.556450 1.404153 17 C 7.641032 6.622493 4.941361 4.612777 2.420075 18 C 8.758981 7.880808 6.069636 4.964731 2.792292 19 C 9.034640 8.210522 6.182474 4.404471 2.419482 20 C 8.260675 7.383597 5.216678 3.282526 1.402999 21 H 8.735228 7.928773 5.700976 3.306866 2.161998 22 H 10.006593 9.263798 7.216931 5.124125 3.402294 23 H 9.560087 8.740852 7.046542 5.964926 3.878170 24 H 7.667002 6.628555 5.248427 5.437809 3.403047 25 H 5.912337 4.578337 2.820339 3.781694 2.165138 26 Br 6.750310 5.003466 2.578314 3.899854 2.926128 27 H 7.253798 6.260018 3.970439 2.304388 2.148492 16 17 18 19 20 16 C 0.000000 17 C 1.392407 0.000000 18 C 2.417760 1.398172 0.000000 19 C 2.797947 2.423173 1.398048 0.000000 20 C 2.431140 2.799006 2.418969 1.393561 0.000000 21 H 3.415611 3.885112 3.404103 2.154453 1.086121 22 H 3.883587 3.408026 2.159082 1.085651 2.148888 23 H 3.400583 2.156230 1.085884 2.156112 3.401789 24 H 2.148123 1.085544 2.159034 3.407872 3.884550 25 H 1.085585 2.149831 3.400604 3.883499 3.416538 26 Br 3.401041 4.679524 5.415598 5.138934 4.009438 27 H 3.430959 4.567256 4.782064 3.971197 2.580665 21 22 23 24 25 21 H 0.000000 22 H 2.476066 0.000000 23 H 4.299626 2.486576 0.000000 24 H 4.970654 4.306586 2.486536 0.000000 25 H 4.315053 4.969125 4.295402 2.470314 0.000000 26 Br 4.242855 6.030317 6.450075 5.326107 3.163956 27 H 2.314871 4.640579 5.846022 5.530097 3.801639 26 27 26 Br 0.000000 27 H 2.476193 0.000000 Stoichiometry C14H12Br(1+) Framework group C1[X(C14H12Br)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660416 0.631109 -0.937507 2 6 0 0.524791 -0.224952 -1.184633 3 6 0 1.740870 -0.452546 -0.542801 4 6 0 2.228433 0.261323 0.602579 5 6 0 3.447259 -0.075087 1.151813 6 6 0 4.218792 -1.105961 0.584166 7 6 0 3.773963 -1.817147 -0.540935 8 6 0 2.552634 -1.500737 -1.098644 9 1 0 2.187092 -2.044114 -1.963934 10 1 0 4.383716 -2.607710 -0.963411 11 1 0 5.179927 -1.352810 1.024898 12 1 0 3.818038 0.460796 2.018403 13 1 0 1.646224 1.068040 1.024957 14 1 0 0.339309 -0.868100 -2.045165 15 6 0 -1.679043 -0.310761 -0.305332 16 6 0 -1.497925 -0.797718 0.999166 17 6 0 -2.436521 -1.665243 1.551645 18 6 0 -3.547172 -2.065597 0.802609 19 6 0 -3.721622 -1.592681 -0.501406 20 6 0 -2.788386 -0.721311 -1.059794 21 1 0 -2.926471 -0.349070 -2.070748 22 1 0 -4.587243 -1.896616 -1.081889 23 1 0 -4.275952 -2.744777 1.234743 24 1 0 -2.300211 -2.030436 2.564789 25 1 0 -0.641061 -0.483358 1.586922 26 35 0 -0.420619 2.299899 0.098465 27 1 0 -1.035626 0.975562 -1.901392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6014742 0.3228007 0.2459059 Standard basis: 6-31G(d) (6D, 7F) There are 264 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 523 primitive gaussians, 264 cartesian basis functions 65 alpha electrons 65 beta electrons nuclear repulsion energy 1208.7854037421 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 27. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/515394/Gau-26813.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= 14678832. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 167. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1423 173. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 167. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1847 1294. Error on total polarization charges = 0.00914 SCF Done: E(RB3LYP) = -3112.21308810 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0069 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 264 NBasis= 264 NAE= 65 NBE= 65 NFC= 0 NFV= 0 NROrb= 264 NOA= 65 NOB= 65 NVA= 199 NVB= 199 **** Warning!!: The largest alpha MO coefficient is 0.19778100D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=624974013. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.54D-14 1.19D-09 XBig12= 5.45D+02 1.51D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.54D-14 1.19D-09 XBig12= 3.60D+01 8.65D-01. 81 vectors produced by pass 2 Test12= 1.54D-14 1.19D-09 XBig12= 3.52D-01 6.38D-02. 81 vectors produced by pass 3 Test12= 1.54D-14 1.19D-09 XBig12= 1.05D-03 3.24D-03. 81 vectors produced by pass 4 Test12= 1.54D-14 1.19D-09 XBig12= 1.69D-06 1.27D-04. 68 vectors produced by pass 5 Test12= 1.54D-14 1.19D-09 XBig12= 1.80D-09 4.36D-06. 7 vectors produced by pass 6 Test12= 1.54D-14 1.19D-09 XBig12= 1.40D-12 1.22D-07. 3 vectors produced by pass 7 Test12= 1.54D-14 1.19D-09 XBig12= 1.21D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 483 with 84 vectors. Isotropic polarizability for W= 0.000000 249.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.92932 -61.89101 -56.41135 -56.40739 -56.40716 Alpha occ. eigenvalues -- -10.30782 -10.29541 -10.26303 -10.25669 -10.25538 Alpha occ. eigenvalues -- -10.25060 -10.23990 -10.23481 -10.23430 -10.21770 Alpha occ. eigenvalues -- -10.21693 -10.21249 -10.21016 -10.20985 -8.60133 Alpha occ. eigenvalues -- -6.55525 -6.54207 -6.54177 -2.67078 -2.66717 Alpha occ. eigenvalues -- -2.66692 -2.65642 -2.65641 -0.92003 -0.89459 Alpha occ. eigenvalues -- -0.85895 -0.81848 -0.79772 -0.77413 -0.76757 Alpha occ. eigenvalues -- -0.74601 -0.68568 -0.65363 -0.62948 -0.62427 Alpha occ. eigenvalues -- -0.59691 -0.55418 -0.53479 -0.52969 -0.51154 Alpha occ. eigenvalues -- -0.49275 -0.47720 -0.47057 -0.46846 -0.45306 Alpha occ. eigenvalues -- -0.44658 -0.44075 -0.41928 -0.40996 -0.39903 Alpha occ. eigenvalues -- -0.38832 -0.38036 -0.37247 -0.36343 -0.32976 Alpha occ. eigenvalues -- -0.30573 -0.30122 -0.29928 -0.27331 -0.26895 Alpha virt. eigenvalues -- -0.16451 -0.05423 -0.04287 -0.02311 -0.01323 Alpha virt. eigenvalues -- -0.00329 0.06372 0.08190 0.08805 0.11410 Alpha virt. eigenvalues -- 0.11587 0.12656 0.13402 0.14076 0.15111 Alpha virt. eigenvalues -- 0.15453 0.16647 0.17453 0.17989 0.18562 Alpha virt. eigenvalues -- 0.19920 0.20968 0.22452 0.26387 0.26852 Alpha virt. eigenvalues -- 0.28751 0.28779 0.29143 0.30310 0.30881 Alpha virt. eigenvalues -- 0.32236 0.34934 0.38055 0.40832 0.43168 Alpha virt. eigenvalues -- 0.43749 0.44463 0.45896 0.46790 0.47813 Alpha virt. eigenvalues -- 0.48458 0.49197 0.50283 0.50848 0.51280 Alpha virt. eigenvalues -- 0.51864 0.52374 0.53467 0.54786 0.55026 Alpha virt. eigenvalues -- 0.55656 0.56549 0.57244 0.57372 0.57682 Alpha virt. eigenvalues -- 0.58005 0.58810 0.59178 0.59708 0.59898 Alpha virt. eigenvalues -- 0.60183 0.61458 0.62702 0.64161 0.66349 Alpha virt. eigenvalues -- 0.68452 0.68741 0.71026 0.73492 0.75889 Alpha virt. eigenvalues -- 0.76684 0.78505 0.80131 0.80962 0.81645 Alpha virt. eigenvalues -- 0.82409 0.82745 0.83543 0.84010 0.84331 Alpha virt. eigenvalues -- 0.86315 0.87288 0.87890 0.90026 0.91611 Alpha virt. eigenvalues -- 0.91835 0.92291 0.93068 0.94861 0.96469 Alpha virt. eigenvalues -- 0.99038 1.00498 1.03600 1.05551 1.06188 Alpha virt. eigenvalues -- 1.08596 1.10518 1.11133 1.14225 1.15597 Alpha virt. eigenvalues -- 1.16593 1.18816 1.20208 1.22912 1.26078 Alpha virt. eigenvalues -- 1.29046 1.32752 1.37242 1.38455 1.39114 Alpha virt. eigenvalues -- 1.39901 1.41104 1.41860 1.42648 1.44468 Alpha virt. eigenvalues -- 1.45433 1.45671 1.46264 1.48603 1.48967 Alpha virt. eigenvalues -- 1.50785 1.54591 1.62421 1.68900 1.71182 Alpha virt. eigenvalues -- 1.74183 1.75664 1.77565 1.80198 1.80942 Alpha virt. eigenvalues -- 1.84243 1.85169 1.87274 1.89227 1.90255 Alpha virt. eigenvalues -- 1.90793 1.92747 1.95342 1.96027 1.99119 Alpha virt. eigenvalues -- 2.00013 2.01350 2.03659 2.07745 2.08384 Alpha virt. eigenvalues -- 2.10633 2.11506 2.11688 2.12937 2.15519 Alpha virt. eigenvalues -- 2.16650 2.19964 2.22396 2.23613 2.26106 Alpha virt. eigenvalues -- 2.26993 2.27678 2.28964 2.31935 2.32608 Alpha virt. eigenvalues -- 2.40676 2.48514 2.50442 2.54212 2.55363 Alpha virt. eigenvalues -- 2.56131 2.58855 2.59930 2.62703 2.67608 Alpha virt. eigenvalues -- 2.69404 2.70457 2.70668 2.71814 2.72268 Alpha virt. eigenvalues -- 2.74682 2.78993 2.85605 2.89714 3.02594 Alpha virt. eigenvalues -- 3.10936 3.34888 3.38024 4.02687 4.05167 Alpha virt. eigenvalues -- 4.06840 4.07691 4.09612 4.12045 4.18191 Alpha virt. eigenvalues -- 4.27713 4.28006 4.31864 4.38428 4.42491 Alpha virt. eigenvalues -- 4.67033 4.68089 8.65194 73.95410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243524 0.296420 -0.024934 -0.006664 0.000115 0.000006 2 C 0.296420 5.170711 0.462878 -0.057267 0.007464 0.000221 3 C -0.024934 0.462878 4.647303 0.479605 -0.017613 -0.028139 4 C -0.006664 -0.057267 0.479605 4.982698 0.525971 -0.032987 5 C 0.000115 0.007464 -0.017613 0.525971 4.866566 0.508776 6 C 0.000006 0.000221 -0.028139 -0.032987 0.508776 4.845230 7 C -0.000212 0.006227 -0.023826 -0.036042 -0.029169 0.514611 8 C 0.004670 -0.026346 0.447199 -0.052259 -0.039789 -0.029848 9 H 0.000287 -0.006371 -0.043636 0.004049 0.000133 0.004131 10 H 0.000001 -0.000163 0.003183 0.000424 0.003767 -0.036326 11 H -0.000000 -0.000000 0.000398 0.004539 -0.036639 0.364076 12 H 0.000000 -0.000181 0.002986 -0.033283 0.367691 -0.036611 13 H 0.001012 -0.008982 -0.039361 0.351731 -0.031005 0.004106 14 H -0.039701 0.347550 -0.031761 0.004495 -0.000133 0.000001 15 C 0.289577 -0.031136 -0.006031 -0.000530 0.000001 0.000002 16 C -0.065816 -0.001165 0.000755 -0.000479 -0.000022 0.000002 17 C 0.004806 0.000214 -0.000066 0.000023 0.000001 -0.000000 18 C 0.000422 -0.000049 0.000003 0.000000 -0.000000 -0.000000 19 C 0.005822 -0.000296 0.000009 -0.000000 -0.000000 -0.000000 20 C -0.040994 -0.002197 0.000042 -0.000007 0.000000 0.000000 21 H -0.008360 0.000081 -0.000007 0.000000 -0.000000 -0.000000 22 H -0.000163 -0.000001 0.000000 0.000000 -0.000000 -0.000000 23 H 0.000007 0.000000 0.000000 -0.000000 0.000000 0.000000 24 H -0.000161 -0.000007 0.000003 -0.000001 -0.000000 -0.000000 25 H -0.006768 -0.000264 0.001402 0.002390 0.000084 -0.000002 26 Br 0.263387 -0.044627 -0.006863 -0.015350 0.000967 -0.000014 27 H 0.364054 -0.032679 0.003583 -0.000057 0.000002 0.000000 7 8 9 10 11 12 1 C -0.000212 0.004670 0.000287 0.000001 -0.000000 0.000000 2 C 0.006227 -0.026346 -0.006371 -0.000163 -0.000000 -0.000181 3 C -0.023826 0.447199 -0.043636 0.003183 0.000398 0.002986 4 C -0.036042 -0.052259 0.004049 0.000424 0.004539 -0.033283 5 C -0.029169 -0.039789 0.000133 0.003767 -0.036639 0.367691 6 C 0.514611 -0.029848 0.004131 -0.036326 0.364076 -0.036611 7 C 4.865059 0.523706 -0.032871 0.367799 -0.037010 0.003765 8 C 0.523706 4.971347 0.363498 -0.033227 0.004509 0.000539 9 H -0.032871 0.363498 0.492405 -0.004290 -0.000131 0.000012 10 H 0.367799 -0.033227 -0.004290 0.500456 -0.004393 -0.000120 11 H -0.037010 0.004509 -0.000131 -0.004393 0.496750 -0.004358 12 H 0.003765 0.000539 0.000012 -0.000120 -0.004358 0.501720 13 H 0.000101 0.004170 -0.000095 0.000011 -0.000125 -0.004254 14 H 0.000484 -0.006302 0.006628 -0.000017 -0.000000 0.000002 15 C 0.000004 -0.000364 -0.000025 -0.000000 0.000000 -0.000000 16 C 0.000006 -0.000242 0.000000 -0.000000 0.000000 -0.000000 17 C 0.000000 -0.000003 0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 0.000001 0.000000 0.000000 -0.000000 0.000000 19 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000007 -0.000003 -0.000000 0.000000 -0.000000 21 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 24 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 25 H -0.000017 0.000019 0.000000 0.000000 -0.000000 0.000000 26 Br -0.000001 -0.000111 0.000003 -0.000000 0.000000 0.000021 27 H 0.000001 -0.000155 -0.000004 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.001012 -0.039701 0.289577 -0.065816 0.004806 0.000422 2 C -0.008982 0.347550 -0.031136 -0.001165 0.000214 -0.000049 3 C -0.039361 -0.031761 -0.006031 0.000755 -0.000066 0.000003 4 C 0.351731 0.004495 -0.000530 -0.000479 0.000023 0.000000 5 C -0.031005 -0.000133 0.000001 -0.000022 0.000001 -0.000000 6 C 0.004106 0.000001 0.000002 0.000002 -0.000000 -0.000000 7 C 0.000101 0.000484 0.000004 0.000006 0.000000 -0.000000 8 C 0.004170 -0.006302 -0.000364 -0.000242 -0.000003 0.000001 9 H -0.000095 0.006628 -0.000025 0.000000 0.000000 0.000000 10 H 0.000011 -0.000017 -0.000000 -0.000000 0.000000 0.000000 11 H -0.000125 -0.000000 0.000000 0.000000 -0.000000 -0.000000 12 H -0.004254 0.000002 -0.000000 -0.000000 -0.000000 0.000000 13 H 0.486987 -0.000035 -0.000350 0.000006 0.000005 0.000000 14 H -0.000035 0.459439 0.001283 -0.000012 -0.000007 -0.000001 15 C -0.000350 0.001283 4.821724 0.516764 -0.022424 -0.034093 16 C 0.000006 -0.000012 0.516764 4.949180 0.540067 -0.038283 17 C 0.000005 -0.000007 -0.022424 0.540067 4.849711 0.539798 18 C 0.000000 -0.000001 -0.034093 -0.038283 0.539798 4.858617 19 C 0.000000 -0.000031 -0.026236 -0.042226 -0.027187 0.540126 20 C -0.000005 0.001167 0.539518 -0.043544 -0.041918 -0.037608 21 H -0.000000 0.000187 -0.043204 0.004864 0.000259 0.004332 22 H 0.000000 0.000000 0.003908 0.000696 0.004210 -0.039374 23 H 0.000000 -0.000000 0.000615 0.004709 -0.039981 0.364424 24 H -0.000000 0.000000 0.003633 -0.037589 0.364046 -0.038960 25 H 0.000667 0.000005 -0.049103 0.359618 -0.032363 0.004378 26 Br 0.020532 0.003345 -0.049983 -0.003987 0.000049 0.000031 27 H 0.000124 -0.004483 -0.035425 0.004833 -0.000091 -0.000002 19 20 21 22 23 24 1 C 0.005822 -0.040994 -0.008360 -0.000163 0.000007 -0.000161 2 C -0.000296 -0.002197 0.000081 -0.000001 0.000000 -0.000007 3 C 0.000009 0.000042 -0.000007 0.000000 0.000000 0.000003 4 C -0.000000 -0.000007 0.000000 0.000000 -0.000000 -0.000001 5 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 6 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 8 C 0.000000 -0.000007 -0.000000 0.000000 -0.000000 0.000000 9 H -0.000000 -0.000003 -0.000000 0.000000 0.000000 0.000000 10 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 12 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000000 -0.000005 -0.000000 0.000000 0.000000 -0.000000 14 H -0.000031 0.001167 0.000187 0.000000 -0.000000 0.000000 15 C -0.026236 0.539518 -0.043204 0.003908 0.000615 0.003633 16 C -0.042226 -0.043544 0.004864 0.000696 0.004709 -0.037589 17 C -0.027187 -0.041918 0.000259 0.004210 -0.039981 0.364046 18 C 0.540126 -0.037608 0.004332 -0.039374 0.364424 -0.038960 19 C 4.863664 0.529890 -0.036162 0.363458 -0.040323 0.004192 20 C 0.529890 4.925901 0.361900 -0.037252 0.004563 0.000730 21 H -0.036162 0.361900 0.538828 -0.004886 -0.000147 0.000014 22 H 0.363458 -0.037252 -0.004886 0.543737 -0.004940 -0.000155 23 H -0.040323 0.004563 -0.000147 -0.004940 0.545837 -0.004880 24 H 0.004192 0.000730 0.000014 -0.000155 -0.004880 0.543506 25 H 0.000300 0.004590 -0.000135 0.000014 -0.000154 -0.004810 26 Br -0.000196 0.002115 0.000109 0.000003 -0.000000 0.000000 27 H 0.000299 -0.003901 0.005536 -0.000011 -0.000000 0.000002 25 26 27 1 C -0.006768 0.263387 0.364054 2 C -0.000264 -0.044627 -0.032679 3 C 0.001402 -0.006863 0.003583 4 C 0.002390 -0.015350 -0.000057 5 C 0.000084 0.000967 0.000002 6 C -0.000002 -0.000014 0.000000 7 C -0.000017 -0.000001 0.000001 8 C 0.000019 -0.000111 -0.000155 9 H 0.000000 0.000003 -0.000004 10 H 0.000000 -0.000000 -0.000000 11 H -0.000000 0.000000 0.000000 12 H 0.000000 0.000021 -0.000000 13 H 0.000667 0.020532 0.000124 14 H 0.000005 0.003345 -0.004483 15 C -0.049103 -0.049983 -0.035425 16 C 0.359618 -0.003987 0.004833 17 C -0.032363 0.000049 -0.000091 18 C 0.004378 0.000031 -0.000002 19 C 0.000300 -0.000196 0.000299 20 C 0.004590 0.002115 -0.003901 21 H -0.000135 0.000109 0.005536 22 H 0.000014 0.000003 -0.000011 23 H -0.000154 -0.000000 -0.000000 24 H -0.004810 0.000000 0.000002 25 H 0.545162 0.003772 0.000072 26 Br 0.003772 34.940752 -0.040260 27 H 0.000072 -0.040260 0.476796 Mulliken charges: 1 1 C -0.280338 2 C -0.080037 3 C 0.172889 4 C -0.121002 5 C -0.127168 6 C -0.077233 7 C -0.122614 8 C -0.131005 9 H 0.216279 10 H 0.202895 11 H 0.212384 12 H 0.202072 13 H 0.214761 14 H 0.257896 15 C 0.121877 16 C -0.148135 17 C -0.139148 18 C -0.123761 19 C -0.135103 20 C -0.162980 21 H 0.176792 22 H 0.170755 23 H 0.170271 24 H 0.170437 25 H 0.171143 26 Br -0.073696 27 H 0.261767 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018570 2 C 0.177859 3 C 0.172889 4 C 0.093759 5 C 0.074904 6 C 0.135152 7 C 0.080281 8 C 0.085274 15 C 0.121877 16 C 0.023008 17 C 0.031288 18 C 0.046510 19 C 0.035652 20 C 0.013813 26 Br -0.073696 APT charges: 1 1 C 0.385384 2 C 1.227583 3 C -0.850822 4 C 0.293005 5 C -0.410817 6 C 0.426215 7 C -0.377548 8 C 0.419785 9 H 0.083630 10 H 0.069355 11 H 0.070977 12 H 0.068587 13 H 0.146920 14 H 0.045560 15 C -0.373819 16 C -0.073624 17 C -0.083960 18 C 0.038590 19 C -0.112679 20 C 0.128072 21 H 0.047614 22 H 0.036362 23 H 0.025959 24 H 0.038419 25 H 0.061578 26 Br -0.362390 27 H 0.032064 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.417448 2 C 1.273143 3 C -0.850822 4 C 0.439925 5 C -0.342230 6 C 0.497192 7 C -0.308193 8 C 0.503415 15 C -0.373819 16 C -0.012046 17 C -0.045541 18 C 0.064549 19 C -0.076317 20 C 0.175686 26 Br -0.362390 Electronic spatial extent (au): = 4399.2810 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0360 Y= -5.0670 Z= -2.2571 Tot= 8.1977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.3954 YY= -88.4309 ZZ= -80.0265 XY= -3.8281 XZ= 5.6064 YZ= 2.5275 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.8889 YY= -16.1467 ZZ= -7.7422 XY= -3.8281 XZ= 5.6064 YZ= 2.5275 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.8223 YYY= 57.1926 ZZZ= -5.7430 XYY= 7.6576 XXY= -61.9354 XXZ= 15.0023 XZZ= -0.8445 YZZ= 11.8958 YYZ= 2.1194 XYZ= 19.4611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2802.2926 YYYY= -1296.2717 ZZZZ= -517.5426 XXXY= -116.5186 XXXZ= 149.9954 YYYX= -53.9309 YYYZ= 31.1514 ZZZX= 15.7744 ZZZY= 8.1705 XXYY= -668.2380 XXZZ= -617.9749 YYZZ= -284.4610 XXYZ= 10.0823 YYXZ= -42.8513 ZZXY= -4.5745 N-N= 1.208785403742D+03 E-N=-9.782385249282D+03 KE= 3.091034746373D+03 Exact polarizability: 374.576 14.105 182.559 33.650 7.135 189.885 Approx polarizability: 413.805 12.208 221.890 54.925 9.615 252.451 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 --- -13.2419 -8.9952 -3.9586 0.0091 0.0106 0.0110 Low frequencies --- 28.8695 33.5936 55.2783 Diagonal vibrational polarizability: 208.4748709 32.7728715 10.2065792 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 -- 28.4973 33.1537 55.2645 Red. masses -- 5.2811 3.8911 3.9762 Frc consts -- 0.0025 0.0025 0.0072 IR Inten -- 3.0031 0.3405 0.9291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.03 0.00 -0.03 -0.03 -0.00 -0.04 -0.00 2 6 -0.02 0.11 -0.08 0.03 0.01 -0.04 0.01 -0.01 -0.02 3 6 -0.05 0.03 -0.04 0.01 0.01 -0.01 0.00 -0.01 -0.00 4 6 -0.09 -0.06 0.03 -0.07 -0.05 0.06 -0.09 -0.13 0.11 5 6 -0.15 -0.16 0.09 -0.09 -0.06 0.11 -0.09 -0.11 0.11 6 6 -0.16 -0.17 0.08 -0.04 -0.01 0.08 0.03 0.05 -0.03 7 6 -0.12 -0.07 -0.00 0.04 0.06 0.01 0.13 0.17 -0.14 8 6 -0.07 0.04 -0.07 0.07 0.07 -0.04 0.10 0.13 -0.12 9 1 -0.04 0.11 -0.13 0.12 0.11 -0.09 0.17 0.20 -0.20 10 1 -0.13 -0.07 -0.02 0.08 0.10 -0.01 0.21 0.29 -0.24 11 1 -0.21 -0.25 0.13 -0.06 -0.01 0.12 0.04 0.08 -0.04 12 1 -0.17 -0.24 0.15 -0.15 -0.11 0.17 -0.16 -0.21 0.20 13 1 -0.07 -0.05 0.04 -0.11 -0.09 0.08 -0.17 -0.24 0.20 14 1 0.00 0.17 -0.14 0.07 0.05 -0.08 0.06 0.04 -0.07 15 6 0.05 0.03 0.00 0.02 -0.02 -0.01 -0.01 -0.02 0.01 16 6 0.08 0.08 0.02 0.14 -0.16 -0.08 -0.08 0.07 0.06 17 6 0.15 0.02 0.04 0.14 -0.14 -0.04 -0.12 0.13 0.08 18 6 0.19 -0.11 0.04 0.01 0.02 0.05 -0.08 0.07 0.05 19 6 0.16 -0.16 0.02 -0.11 0.16 0.12 -0.00 -0.03 0.00 20 6 0.09 -0.10 0.00 -0.10 0.14 0.09 0.03 -0.08 -0.01 21 1 0.07 -0.14 -0.01 -0.20 0.24 0.14 0.08 -0.16 -0.05 22 1 0.20 -0.26 0.02 -0.20 0.29 0.20 0.03 -0.08 -0.02 23 1 0.25 -0.16 0.05 0.01 0.04 0.08 -0.11 0.12 0.07 24 1 0.17 0.06 0.05 0.23 -0.25 -0.10 -0.17 0.21 0.12 25 1 0.05 0.17 0.02 0.24 -0.29 -0.15 -0.11 0.11 0.08 26 35 -0.00 0.07 -0.01 -0.01 -0.00 -0.05 0.03 -0.03 -0.02 27 1 -0.08 0.09 -0.00 -0.01 -0.03 -0.02 -0.01 -0.04 0.00 4 5 6 A A A Frequencies -- 88.2317 131.5922 140.9739 Red. masses -- 6.3554 8.9244 5.3417 Frc consts -- 0.0292 0.0911 0.0625 IR Inten -- 4.2920 4.0176 11.9399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.08 -0.06 0.01 -0.09 -0.04 -0.06 0.10 2 6 -0.12 -0.08 0.13 -0.09 0.01 -0.16 0.04 0.07 -0.00 3 6 -0.12 -0.09 0.13 -0.10 0.07 -0.13 0.12 0.19 -0.12 4 6 -0.10 -0.08 0.12 -0.17 0.14 -0.14 0.13 0.16 -0.10 5 6 -0.02 0.02 0.00 -0.21 0.21 -0.03 0.03 -0.01 0.02 6 6 0.04 0.12 -0.10 -0.17 0.17 0.11 -0.07 -0.14 0.11 7 6 -0.01 0.09 -0.06 -0.10 0.09 0.13 -0.02 -0.02 0.02 8 6 -0.10 -0.04 0.07 -0.05 0.04 -0.00 0.09 0.15 -0.11 9 1 -0.13 -0.06 0.10 0.02 -0.02 0.01 0.11 0.22 -0.16 10 1 0.03 0.15 -0.13 -0.06 0.05 0.24 -0.07 -0.09 0.06 11 1 0.11 0.23 -0.21 -0.21 0.20 0.19 -0.17 -0.31 0.24 12 1 0.00 0.04 -0.01 -0.28 0.29 -0.05 0.02 -0.07 0.06 13 1 -0.14 -0.15 0.19 -0.19 0.15 -0.21 0.19 0.22 -0.14 14 1 -0.15 -0.11 0.16 -0.08 -0.00 -0.16 0.02 0.04 0.02 15 6 -0.10 0.06 0.09 -0.05 0.01 -0.06 -0.06 -0.04 0.13 16 6 -0.08 -0.04 0.05 -0.00 0.04 -0.06 -0.13 -0.08 0.12 17 6 -0.01 -0.19 -0.05 0.04 0.04 -0.01 -0.16 -0.12 0.04 18 6 0.04 -0.22 -0.10 0.03 -0.01 0.04 -0.12 -0.12 -0.03 19 6 -0.00 -0.08 -0.05 -0.03 -0.04 0.03 -0.06 -0.05 -0.01 20 6 -0.07 0.05 0.05 -0.07 -0.03 -0.02 -0.04 -0.02 0.08 21 1 -0.09 0.13 0.08 -0.11 -0.05 -0.02 0.00 0.02 0.09 22 1 0.03 -0.10 -0.09 -0.04 -0.07 0.07 -0.02 -0.04 -0.08 23 1 0.11 -0.34 -0.19 0.06 -0.01 0.08 -0.12 -0.15 -0.09 24 1 0.01 -0.28 -0.08 0.08 0.07 -0.00 -0.21 -0.16 0.03 25 1 -0.10 -0.05 0.09 0.01 0.08 -0.09 -0.16 -0.10 0.18 26 35 0.11 0.08 -0.06 0.17 -0.13 0.06 0.05 0.02 -0.04 27 1 -0.04 -0.02 0.06 -0.11 0.10 -0.04 -0.09 -0.09 0.11 7 8 9 A A A Frequencies -- 199.5283 217.7874 265.6564 Red. masses -- 5.0161 4.5340 6.4390 Frc consts -- 0.1177 0.1267 0.2677 IR Inten -- 7.8397 17.5276 2.8721 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.08 0.04 -0.03 0.01 -0.03 -0.02 -0.05 2 6 0.00 -0.05 -0.10 -0.00 -0.15 -0.01 0.01 -0.05 -0.01 3 6 -0.02 -0.13 -0.11 0.06 -0.12 -0.13 0.05 -0.07 -0.05 4 6 -0.13 -0.07 -0.13 -0.02 -0.05 -0.14 0.04 -0.05 -0.06 5 6 -0.13 0.07 -0.06 -0.07 -0.01 -0.01 0.03 -0.01 -0.00 6 6 -0.05 0.09 0.01 0.00 0.00 0.09 0.07 -0.02 0.06 7 6 0.03 -0.02 0.04 0.14 -0.00 0.03 0.11 -0.03 0.04 8 6 0.04 -0.12 -0.04 0.16 -0.09 -0.07 0.11 -0.06 -0.01 9 1 0.10 -0.18 -0.03 0.24 -0.14 -0.08 0.17 -0.09 -0.02 10 1 0.10 -0.01 0.13 0.22 0.03 0.09 0.14 -0.02 0.07 11 1 -0.04 0.19 0.04 -0.04 0.02 0.19 0.05 -0.00 0.10 12 1 -0.20 0.14 -0.08 -0.18 0.02 0.02 -0.02 0.02 -0.00 13 1 -0.21 -0.09 -0.19 -0.07 -0.05 -0.23 0.02 -0.05 -0.09 14 1 -0.06 0.04 -0.16 -0.13 -0.21 0.06 -0.00 -0.04 -0.01 15 6 0.15 -0.11 0.10 -0.07 0.15 0.05 -0.14 -0.07 -0.20 16 6 0.06 -0.18 0.10 -0.08 0.19 0.06 -0.05 -0.05 -0.21 17 6 -0.08 -0.06 0.04 0.02 0.03 0.00 0.01 0.01 -0.03 18 6 -0.10 0.08 -0.02 0.12 -0.11 -0.06 -0.08 -0.03 0.13 19 6 0.06 0.04 -0.05 0.02 0.02 0.00 -0.14 -0.17 0.09 20 6 0.18 -0.06 0.02 -0.08 0.18 0.06 -0.19 -0.20 -0.09 21 1 0.29 -0.04 0.02 -0.12 0.23 0.09 -0.30 -0.32 -0.13 22 1 0.07 0.12 -0.12 0.05 -0.02 -0.01 -0.18 -0.24 0.18 23 1 -0.23 0.19 -0.04 0.24 -0.30 -0.14 -0.07 0.05 0.27 24 1 -0.19 -0.08 0.04 0.05 -0.00 -0.02 0.13 0.10 -0.01 25 1 0.07 -0.28 0.15 -0.13 0.26 0.09 0.00 -0.01 -0.30 26 35 -0.00 0.08 0.02 -0.04 -0.00 0.02 0.03 0.13 0.06 27 1 -0.08 -0.01 0.14 0.11 -0.02 -0.01 0.10 0.09 -0.06 10 11 12 A A A Frequencies -- 317.1338 396.6833 409.1323 Red. masses -- 3.0567 2.9979 2.9204 Frc consts -- 0.1811 0.2779 0.2880 IR Inten -- 37.9975 2.4280 0.9948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.04 -0.00 -0.02 0.03 0.00 -0.02 0.01 2 6 0.13 0.18 -0.18 -0.04 -0.07 0.07 0.00 -0.01 -0.00 3 6 0.02 0.01 -0.03 -0.04 -0.06 0.06 0.01 0.01 -0.00 4 6 -0.05 -0.12 0.09 -0.08 -0.10 0.09 0.01 0.01 -0.00 5 6 0.05 0.03 -0.03 0.10 0.16 -0.15 -0.01 -0.01 0.01 6 6 0.09 0.07 -0.05 -0.05 -0.06 0.05 0.00 0.01 -0.01 7 6 -0.03 -0.11 0.11 -0.05 -0.07 0.06 -0.00 0.00 -0.01 8 6 0.03 -0.03 0.02 0.10 0.15 -0.14 -0.01 -0.01 0.01 9 1 0.06 0.00 -0.02 0.24 0.37 -0.34 -0.03 -0.03 0.03 10 1 -0.08 -0.19 0.18 -0.10 -0.14 0.12 -0.00 0.01 -0.01 11 1 0.18 0.21 -0.17 -0.14 -0.19 0.16 0.01 0.02 -0.02 12 1 0.07 0.09 -0.08 0.20 0.31 -0.28 -0.01 -0.03 0.03 13 1 -0.10 -0.19 0.16 -0.19 -0.25 0.23 0.01 0.02 -0.01 14 1 0.31 0.43 -0.41 -0.02 -0.01 0.02 0.00 -0.02 0.01 15 6 -0.01 -0.00 0.01 -0.02 0.01 -0.00 0.00 -0.01 -0.00 16 6 -0.07 0.03 0.04 0.03 -0.01 -0.02 0.11 -0.16 -0.08 17 6 -0.05 -0.00 0.02 0.02 0.02 0.00 -0.11 0.17 0.07 18 6 -0.01 -0.09 -0.01 0.02 0.03 -0.00 0.01 -0.00 -0.00 19 6 -0.04 -0.01 0.03 0.02 -0.01 -0.02 0.11 -0.16 -0.07 20 6 -0.06 0.04 0.06 -0.00 0.01 -0.02 -0.11 0.17 0.07 21 1 -0.09 0.07 0.07 0.01 0.02 -0.02 -0.25 0.37 0.16 22 1 -0.03 -0.01 0.01 0.03 -0.04 -0.02 0.22 -0.34 -0.15 23 1 0.05 -0.17 -0.04 0.01 0.05 0.01 0.02 -0.02 -0.01 24 1 -0.06 0.01 0.03 0.01 0.02 0.00 -0.22 0.34 0.15 25 1 -0.10 0.05 0.07 0.05 -0.03 -0.04 0.25 -0.36 -0.17 26 35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.10 0.04 0.01 0.05 -0.03 0.01 0.00 -0.02 0.01 13 14 15 A A A Frequencies -- 455.4367 469.8789 527.7208 Red. masses -- 3.0781 4.6466 4.3411 Frc consts -- 0.3762 0.6044 0.7123 IR Inten -- 6.4848 11.6584 156.5834 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.07 -0.17 0.18 0.03 0.17 0.02 0.06 2 6 -0.03 -0.07 0.09 -0.14 0.14 -0.03 0.21 0.06 0.06 3 6 0.13 0.16 -0.15 -0.09 -0.04 -0.05 0.10 -0.08 0.09 4 6 -0.03 -0.03 0.03 0.06 -0.09 -0.07 -0.04 0.07 0.04 5 6 -0.06 -0.06 0.06 0.07 -0.04 -0.01 -0.06 0.09 0.02 6 6 0.05 0.12 -0.12 0.14 -0.03 0.10 -0.19 0.02 -0.05 7 6 -0.09 -0.13 0.10 0.09 0.04 0.07 -0.01 -0.02 -0.11 8 6 0.03 0.03 -0.05 0.05 -0.02 0.04 -0.02 -0.10 -0.06 9 1 0.00 0.02 -0.03 0.16 -0.09 0.03 -0.12 -0.03 -0.05 10 1 -0.18 -0.29 0.26 0.09 0.06 0.02 0.12 0.05 -0.07 11 1 0.17 0.30 -0.27 0.13 -0.04 0.13 -0.20 0.00 -0.02 12 1 -0.14 -0.19 0.18 -0.02 0.05 -0.03 0.07 0.07 -0.03 13 1 -0.16 -0.19 0.17 0.12 -0.05 -0.06 -0.09 0.12 -0.12 14 1 -0.18 -0.26 0.27 -0.17 0.21 -0.09 0.27 0.21 -0.06 15 6 -0.06 0.06 0.02 -0.13 0.20 0.11 -0.08 0.20 0.02 16 6 0.01 0.00 -0.02 0.04 -0.04 0.01 -0.06 0.01 -0.05 17 6 0.05 -0.02 -0.02 0.05 -0.08 -0.03 0.02 -0.09 -0.04 18 6 -0.01 0.07 0.02 -0.09 0.15 0.05 -0.12 0.05 0.10 19 6 0.03 -0.02 -0.02 0.07 -0.09 -0.06 0.06 -0.10 0.02 20 6 0.01 -0.01 -0.04 0.02 -0.01 0.01 -0.01 0.02 0.02 21 1 0.05 -0.07 -0.06 0.12 -0.11 -0.04 0.01 -0.17 -0.05 22 1 0.05 -0.09 -0.03 0.18 -0.25 -0.14 0.20 -0.28 -0.09 23 1 -0.04 0.13 0.05 -0.18 0.28 0.10 -0.16 0.11 0.12 24 1 0.09 -0.08 -0.04 0.13 -0.25 -0.10 0.21 -0.23 -0.12 25 1 0.05 -0.02 -0.06 0.14 -0.19 -0.06 0.02 -0.16 -0.09 26 35 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.01 -0.02 -0.01 27 1 0.10 -0.04 0.03 -0.25 0.15 0.05 0.31 0.01 0.00 16 17 18 A A A Frequencies -- 565.1162 580.7767 617.7900 Red. masses -- 5.0084 4.6392 6.3343 Frc consts -- 0.9424 0.9220 1.4244 IR Inten -- 61.9014 68.6775 4.2812 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 0.32 0.14 0.30 -0.10 -0.01 -0.09 -0.11 2 6 -0.00 0.23 0.20 -0.07 0.03 0.09 0.02 -0.07 -0.05 3 6 0.05 -0.09 -0.03 0.01 0.01 -0.05 0.03 -0.11 -0.07 4 6 0.04 -0.07 -0.07 0.01 -0.06 -0.03 0.22 -0.15 -0.01 5 6 -0.01 0.04 0.06 0.03 0.01 0.00 0.19 0.10 0.27 6 6 -0.05 0.06 0.03 0.02 0.02 0.02 -0.03 0.10 0.07 7 6 -0.02 0.02 0.00 -0.03 0.02 0.03 -0.25 0.19 0.05 8 6 -0.01 -0.11 -0.11 -0.00 0.01 -0.04 -0.16 -0.07 -0.22 9 1 0.01 -0.12 -0.12 0.04 -0.01 -0.05 -0.03 -0.10 -0.26 10 1 0.09 0.07 0.08 -0.05 -0.03 0.09 -0.14 0.23 0.14 11 1 -0.02 0.07 -0.03 -0.00 -0.05 0.04 0.05 -0.13 -0.23 12 1 -0.04 0.10 0.03 -0.07 -0.02 0.06 0.12 0.19 0.25 13 1 -0.00 -0.02 -0.24 -0.09 -0.20 0.09 0.12 -0.13 -0.18 14 1 -0.09 0.45 0.06 -0.34 -0.23 0.34 0.05 -0.08 -0.05 15 6 -0.02 -0.15 -0.06 0.17 0.08 -0.10 0.02 0.01 0.05 16 6 0.00 -0.03 -0.04 -0.05 -0.05 -0.09 0.08 0.06 0.05 17 6 0.01 0.07 0.06 -0.14 0.00 -0.03 0.02 0.03 -0.10 18 6 0.12 -0.02 -0.04 -0.12 -0.19 0.07 -0.04 0.03 -0.03 19 6 -0.04 0.06 -0.00 0.03 0.02 0.14 -0.07 -0.06 -0.04 20 6 -0.04 -0.02 -0.13 0.09 -0.02 0.10 -0.02 -0.03 0.10 21 1 -0.10 0.10 -0.07 -0.11 -0.03 0.12 0.06 -0.04 0.09 22 1 -0.18 0.14 0.16 0.03 0.20 0.04 -0.02 -0.08 -0.12 23 1 0.13 -0.03 -0.04 -0.12 -0.22 0.03 0.02 0.02 0.06 24 1 -0.08 0.21 0.12 -0.05 0.17 0.02 -0.00 -0.05 -0.12 25 1 -0.04 0.17 -0.09 -0.14 -0.13 0.07 0.08 -0.01 0.08 26 35 0.00 -0.03 -0.03 -0.01 -0.02 -0.01 -0.00 0.01 0.01 27 1 0.02 0.08 0.29 0.18 0.23 -0.14 -0.02 -0.10 -0.10 19 20 21 A A A Frequencies -- 627.5262 655.7253 698.8285 Red. masses -- 6.4337 1.8270 1.8388 Frc consts -- 1.4927 0.4628 0.5291 IR Inten -- 0.8292 47.4764 43.9113 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.04 0.01 0.01 -0.01 -0.02 0.01 -0.02 2 6 -0.01 -0.07 -0.10 -0.01 -0.02 0.01 -0.01 0.01 0.02 3 6 -0.04 -0.01 -0.03 -0.07 -0.09 0.09 0.01 -0.00 0.00 4 6 0.07 -0.05 -0.01 0.03 0.07 -0.06 -0.00 0.00 -0.00 5 6 0.07 0.01 0.07 -0.06 -0.09 0.06 -0.00 0.00 0.00 6 6 0.04 0.01 0.04 0.02 0.02 -0.03 -0.01 0.00 -0.00 7 6 -0.09 0.09 0.03 -0.05 -0.09 0.07 0.01 -0.01 -0.00 8 6 -0.07 0.02 -0.03 0.05 0.07 -0.04 0.01 -0.01 -0.01 9 1 -0.01 -0.01 -0.03 0.24 0.36 -0.30 0.01 0.00 -0.02 10 1 -0.11 0.10 0.01 0.08 0.11 -0.12 0.02 -0.01 0.01 11 1 0.06 -0.07 -0.06 0.25 0.38 -0.32 -0.01 0.01 0.00 12 1 0.03 0.05 0.06 0.07 0.11 -0.12 -0.00 -0.00 0.00 13 1 0.09 -0.03 -0.02 0.24 0.34 -0.31 -0.01 -0.01 -0.00 14 1 0.04 -0.05 -0.13 0.03 0.06 -0.05 -0.02 -0.02 0.05 15 6 -0.09 0.01 -0.10 0.01 0.01 -0.01 0.07 -0.10 -0.05 16 6 -0.25 -0.12 -0.06 -0.00 -0.00 -0.01 -0.04 0.06 0.03 17 6 -0.04 -0.17 0.29 -0.01 0.00 -0.01 0.07 -0.11 -0.04 18 6 0.07 0.01 0.12 -0.01 -0.01 0.01 -0.04 0.05 0.03 19 6 0.29 0.14 0.08 0.01 0.00 0.01 0.08 -0.10 -0.04 20 6 0.04 0.15 -0.25 0.01 0.00 0.01 -0.04 0.07 0.03 21 1 -0.06 0.05 -0.27 -0.00 -0.01 0.01 -0.27 0.40 0.18 22 1 0.25 0.03 0.20 0.01 0.02 -0.00 -0.07 0.13 0.06 23 1 -0.14 0.02 -0.22 -0.01 -0.02 0.00 -0.30 0.43 0.19 24 1 0.11 -0.13 0.28 0.00 0.01 -0.01 -0.10 0.14 0.07 25 1 -0.18 -0.06 -0.20 -0.01 -0.01 0.00 -0.28 0.40 0.19 26 35 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 0.02 -0.00 -0.01 0.02 0.01 -0.01 -0.03 -0.00 -0.03 22 23 24 A A A Frequencies -- 709.7004 772.1158 794.0596 Red. masses -- 5.3740 1.8929 1.6379 Frc consts -- 1.5948 0.6649 0.6085 IR Inten -- 12.3830 23.7173 40.5860 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.05 0.33 -0.00 -0.03 0.04 0.03 0.03 -0.02 2 6 0.01 -0.10 -0.13 0.01 -0.05 -0.06 0.01 0.01 -0.01 3 6 -0.10 0.04 -0.05 0.00 0.01 -0.01 0.06 0.09 -0.08 4 6 -0.03 -0.07 -0.07 0.00 0.01 0.03 -0.04 -0.06 0.05 5 6 0.00 -0.08 -0.10 0.01 0.01 0.02 0.01 0.01 -0.01 6 6 0.14 -0.05 0.06 -0.01 -0.01 -0.00 -0.04 -0.07 0.06 7 6 -0.09 0.15 0.07 0.00 -0.00 -0.01 -0.00 0.00 0.00 8 6 -0.10 0.14 0.11 -0.00 -0.01 0.01 -0.05 -0.06 0.06 9 1 -0.05 0.05 0.16 -0.01 -0.02 0.02 0.11 0.17 -0.15 10 1 -0.27 0.11 -0.10 0.02 0.02 -0.02 0.27 0.41 -0.37 11 1 0.14 -0.09 0.03 0.00 0.00 -0.03 0.16 0.24 -0.22 12 1 -0.11 0.05 -0.13 0.07 0.04 -0.02 0.23 0.35 -0.32 13 1 0.12 -0.00 -0.01 0.03 0.05 -0.00 0.04 0.06 -0.06 14 1 -0.02 0.12 -0.27 0.04 0.01 -0.11 -0.13 -0.19 0.17 15 6 0.04 -0.01 -0.03 -0.09 0.15 0.06 -0.01 -0.01 0.00 16 6 -0.02 0.08 -0.06 0.05 -0.08 -0.06 0.01 -0.01 0.03 17 6 0.03 0.02 -0.11 -0.00 0.01 -0.03 0.00 -0.01 0.03 18 6 -0.05 0.01 0.04 0.05 -0.10 -0.03 0.01 0.02 -0.01 19 6 -0.03 -0.07 0.01 0.01 0.01 0.01 -0.03 -0.01 -0.02 20 6 -0.04 0.02 0.03 0.06 -0.07 -0.02 -0.02 -0.00 -0.02 21 1 -0.06 -0.03 0.02 -0.07 0.10 0.06 -0.01 0.00 -0.01 22 1 0.02 -0.12 -0.04 -0.26 0.44 0.18 -0.04 -0.04 0.01 23 1 0.01 0.00 0.13 -0.24 0.35 0.18 0.02 0.01 -0.01 24 1 0.13 0.02 -0.13 -0.27 0.47 0.17 -0.03 -0.05 0.03 25 1 -0.05 0.09 -0.03 -0.12 0.18 0.06 0.02 -0.00 0.01 26 35 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 1 0.30 0.08 0.37 -0.00 0.01 0.06 0.03 0.02 -0.03 25 26 27 A A A Frequencies -- 803.5867 825.5896 848.0461 Red. masses -- 4.2387 3.8790 1.2655 Frc consts -- 1.6127 1.5577 0.5362 IR Inten -- 41.0845 8.5736 0.3858 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.19 -0.11 -0.04 -0.14 -0.15 0.01 0.01 -0.00 2 6 0.06 -0.00 -0.03 0.10 0.11 0.24 -0.00 -0.00 -0.01 3 6 -0.02 -0.06 0.06 0.06 0.01 0.02 -0.00 -0.00 0.00 4 6 0.02 0.02 -0.06 -0.05 -0.14 -0.14 -0.00 0.00 0.01 5 6 -0.01 -0.02 -0.04 -0.09 -0.09 -0.15 0.00 0.00 0.01 6 6 0.04 0.03 -0.02 0.08 -0.01 0.06 -0.00 0.00 -0.00 7 6 -0.04 0.03 0.03 -0.07 0.12 0.05 0.00 -0.00 -0.00 8 6 -0.01 0.06 0.00 -0.05 0.07 0.02 0.00 0.00 -0.00 9 1 0.01 0.08 -0.02 -0.10 -0.05 0.13 -0.01 -0.01 0.01 10 1 -0.16 -0.09 0.08 -0.22 0.04 0.00 -0.00 -0.02 0.02 11 1 -0.04 -0.11 0.09 0.08 0.03 0.07 -0.01 -0.00 0.00 12 1 -0.19 -0.20 0.15 -0.24 0.15 -0.25 0.01 0.01 -0.00 13 1 -0.07 -0.12 0.07 0.00 -0.04 -0.28 0.01 0.02 -0.01 14 1 -0.05 -0.13 0.09 0.32 0.17 0.15 -0.02 -0.01 0.00 15 6 -0.06 0.03 0.04 -0.04 0.05 0.02 0.00 -0.00 -0.00 16 6 0.05 -0.06 0.16 0.02 -0.02 -0.00 0.05 -0.07 -0.02 17 6 0.02 -0.08 0.19 -0.01 -0.01 -0.01 0.03 -0.05 -0.01 18 6 0.10 0.06 -0.07 0.00 -0.03 -0.01 -0.00 0.01 -0.00 19 6 -0.16 -0.07 -0.12 0.03 0.02 0.01 -0.04 0.05 0.02 20 6 -0.11 -0.05 -0.10 0.03 0.00 0.02 -0.05 0.06 0.03 21 1 -0.10 0.08 -0.05 0.06 -0.05 -0.00 0.27 -0.41 -0.19 22 1 -0.34 -0.04 0.13 0.01 0.09 0.00 0.23 -0.38 -0.17 23 1 -0.00 0.22 0.01 -0.09 0.09 0.02 0.02 -0.03 -0.02 24 1 -0.26 -0.11 0.23 -0.08 0.12 0.05 -0.21 0.30 0.15 25 1 0.09 -0.04 0.12 -0.02 0.03 0.03 -0.29 0.44 0.20 26 35 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 27 1 0.29 0.17 -0.15 0.17 -0.31 -0.30 0.00 0.03 0.00 28 29 30 A A A Frequencies -- 854.1020 935.9751 969.4604 Red. masses -- 1.3152 1.3390 1.4808 Frc consts -- 0.5653 0.6912 0.8200 IR Inten -- 5.0255 1.6798 40.4831 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.01 -0.00 0.00 -0.00 0.02 0.03 -0.03 2 6 -0.02 -0.03 -0.00 0.01 -0.02 0.00 -0.10 -0.10 0.09 3 6 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 0.04 -0.05 4 6 -0.04 -0.05 0.07 0.00 -0.00 -0.00 0.01 0.02 -0.01 5 6 -0.02 -0.03 0.05 -0.00 0.00 -0.01 0.02 0.02 0.01 6 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.02 7 6 0.03 0.02 -0.04 -0.01 0.00 0.00 -0.00 -0.04 0.01 8 6 0.04 0.05 -0.05 -0.00 0.00 0.01 0.01 0.01 -0.01 9 1 -0.22 -0.33 0.30 0.00 0.01 -0.00 -0.12 -0.15 0.14 10 1 -0.18 -0.31 0.27 0.00 0.03 -0.02 0.16 0.18 -0.17 11 1 0.01 0.03 -0.03 -0.00 -0.01 0.00 0.07 0.12 -0.10 12 1 0.26 0.34 -0.30 -0.03 -0.03 0.02 -0.02 -0.06 0.07 13 1 0.22 0.32 -0.29 -0.00 -0.01 -0.01 -0.05 -0.07 0.08 14 1 -0.02 0.01 -0.03 0.06 0.04 -0.05 0.31 0.59 -0.51 15 6 0.01 -0.01 -0.01 -0.02 0.04 0.01 0.03 0.01 -0.03 16 6 0.00 0.00 0.02 0.05 -0.08 -0.03 0.01 0.01 0.03 17 6 -0.00 -0.00 0.02 -0.02 0.02 0.02 0.00 -0.02 0.02 18 6 -0.00 0.01 -0.00 -0.05 0.07 0.03 -0.00 -0.01 -0.00 19 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 20 6 -0.01 -0.01 -0.01 0.05 -0.07 -0.03 -0.01 0.00 -0.00 21 1 -0.03 0.04 0.01 -0.29 0.43 0.20 -0.00 -0.02 -0.01 22 1 -0.02 -0.01 0.00 0.03 -0.06 -0.03 0.00 -0.02 -0.02 23 1 0.02 -0.02 -0.02 0.26 -0.40 -0.19 -0.03 0.02 -0.00 24 1 0.01 -0.06 -0.00 0.12 -0.19 -0.08 -0.05 0.00 0.04 25 1 0.02 -0.01 0.00 -0.29 0.45 0.20 0.04 -0.06 0.03 26 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 0.03 0.05 -0.01 0.03 0.00 -0.02 0.19 0.03 -0.09 31 32 33 A A A Frequencies -- 978.9258 1004.6846 1008.4908 Red. masses -- 1.3602 5.5417 1.4563 Frc consts -- 0.7680 3.2957 0.8727 IR Inten -- 0.7953 38.4675 5.4667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.04 0.04 0.02 0.01 -0.00 -0.01 2 6 0.01 0.00 -0.00 0.00 -0.03 -0.03 -0.04 -0.03 0.04 3 6 -0.00 -0.00 0.00 0.04 -0.01 0.00 0.01 0.04 -0.04 4 6 0.00 0.00 -0.00 0.17 -0.28 -0.16 -0.03 -0.02 0.04 5 6 -0.00 -0.00 0.00 0.03 0.06 0.07 -0.00 -0.01 0.02 6 6 0.00 -0.00 0.00 -0.28 0.08 -0.15 0.05 0.05 -0.05 7 6 -0.00 0.00 -0.00 0.03 -0.06 -0.04 0.03 0.02 -0.03 8 6 -0.00 -0.00 -0.00 0.09 0.21 0.31 -0.06 -0.09 0.06 9 1 0.00 -0.00 -0.00 0.02 0.35 0.28 0.30 0.43 -0.42 10 1 -0.01 -0.01 0.01 -0.03 -0.06 -0.11 -0.12 -0.20 0.17 11 1 0.01 0.00 -0.00 -0.33 0.02 -0.12 -0.19 -0.30 0.27 12 1 0.01 0.02 -0.02 -0.02 0.03 0.10 0.02 0.02 -0.01 13 1 -0.01 -0.01 0.01 0.07 -0.27 -0.36 0.16 0.25 -0.22 14 1 -0.01 -0.03 0.02 0.06 -0.05 -0.02 0.08 0.20 -0.16 15 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 16 6 -0.04 0.05 0.02 0.01 0.01 0.01 0.03 0.01 0.03 17 6 0.05 -0.08 -0.04 -0.00 0.00 -0.01 -0.00 -0.00 0.01 18 6 -0.01 0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.03 0.01 19 6 -0.04 0.07 0.04 0.01 0.01 0.01 -0.00 0.00 0.00 20 6 0.04 -0.07 -0.03 -0.01 0.01 -0.02 -0.00 0.01 -0.03 21 1 -0.24 0.36 0.16 -0.02 -0.00 -0.02 -0.02 0.01 -0.03 22 1 0.26 -0.40 -0.18 0.03 -0.03 -0.01 0.02 -0.02 -0.02 23 1 0.06 -0.09 -0.04 -0.04 0.03 0.03 -0.05 0.00 0.02 24 1 -0.30 0.46 0.20 0.00 0.00 -0.01 -0.01 -0.01 0.00 25 1 0.19 -0.29 -0.12 0.03 -0.03 0.01 0.05 -0.00 0.02 26 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 -0.00 -0.01 -0.00 -0.10 0.03 0.04 0.10 0.00 -0.05 34 35 36 A A A Frequencies -- 1014.1051 1015.0554 1017.9566 Red. masses -- 1.5540 3.1688 1.3898 Frc consts -- 0.9416 1.9236 0.8485 IR Inten -- 7.1024 5.4048 1.5963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.01 0.00 -0.01 -0.03 0.02 0.00 0.01 -0.01 3 6 0.01 0.00 -0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 4 6 -0.01 -0.01 0.01 0.02 -0.00 -0.02 -0.06 -0.07 0.07 5 6 0.00 0.00 -0.01 -0.01 -0.02 0.02 0.04 0.06 -0.04 6 6 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.03 0.03 -0.03 7 6 -0.01 0.00 0.00 0.02 0.02 -0.02 -0.04 -0.06 0.05 8 6 -0.00 -0.00 0.00 -0.02 -0.02 0.04 0.02 0.03 -0.03 9 1 0.01 0.01 -0.01 0.11 0.17 -0.13 -0.10 -0.13 0.12 10 1 0.00 0.02 -0.01 -0.09 -0.13 0.11 0.18 0.27 -0.27 11 1 -0.02 -0.03 0.02 -0.04 -0.03 0.02 -0.10 -0.18 0.16 12 1 -0.02 -0.03 0.02 0.07 0.11 -0.09 -0.22 -0.31 0.29 13 1 0.03 0.05 -0.04 -0.03 -0.07 0.04 0.26 0.41 -0.41 14 1 0.02 0.01 -0.02 0.07 0.11 -0.10 -0.05 -0.07 0.07 15 6 0.02 0.00 -0.01 0.03 0.02 -0.02 0.00 -0.00 -0.00 16 6 -0.06 -0.03 -0.06 -0.19 -0.05 -0.13 -0.02 0.00 -0.01 17 6 -0.03 0.05 0.05 0.04 -0.06 0.04 0.01 -0.01 0.01 18 6 0.11 -0.03 -0.07 0.11 0.20 -0.06 0.00 0.02 -0.00 19 6 -0.06 0.06 0.02 -0.01 -0.06 -0.06 0.00 -0.01 -0.01 20 6 0.03 -0.05 0.07 0.03 -0.06 0.24 0.00 -0.00 0.03 21 1 -0.09 0.16 0.17 0.16 -0.18 0.19 0.03 -0.03 0.02 22 1 0.26 -0.40 -0.21 -0.22 0.29 0.08 -0.04 0.07 0.01 23 1 -0.27 0.53 0.18 0.38 -0.19 -0.25 0.06 -0.06 -0.05 24 1 0.24 -0.34 -0.13 -0.13 0.24 0.16 -0.04 0.07 0.04 25 1 -0.13 0.10 -0.03 -0.12 -0.12 -0.22 0.02 -0.03 -0.07 26 35 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 27 1 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 37 38 39 A A A Frequencies -- 1041.1384 1046.9038 1052.8300 Red. masses -- 2.4632 1.4055 2.3379 Frc consts -- 1.5731 0.9076 1.5268 IR Inten -- 1.1196 0.6859 3.3560 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.01 -0.00 0.00 -0.00 -0.02 -0.02 0.01 2 6 -0.01 0.04 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 3 6 -0.04 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 4 6 -0.04 -0.01 -0.06 -0.01 -0.03 0.03 0.01 0.00 -0.01 5 6 -0.01 0.15 0.15 0.05 0.05 -0.07 -0.01 -0.01 0.01 6 6 0.14 -0.06 0.08 -0.07 -0.08 0.06 0.01 0.01 -0.00 7 6 0.05 -0.14 -0.15 0.03 0.07 -0.04 -0.00 -0.01 -0.00 8 6 -0.05 0.04 0.01 -0.01 -0.02 0.02 0.00 0.01 -0.00 9 1 -0.27 0.21 -0.01 0.11 0.09 -0.10 -0.03 -0.01 0.02 10 1 -0.26 -0.29 -0.35 -0.17 -0.27 0.30 0.02 0.02 -0.04 11 1 0.23 0.05 -0.02 0.26 0.43 -0.38 -0.02 -0.04 0.04 12 1 -0.34 0.32 0.20 -0.19 -0.38 0.29 0.02 0.08 -0.05 13 1 -0.27 -0.08 -0.24 0.13 0.17 -0.14 -0.04 -0.06 0.05 14 1 -0.07 -0.00 0.05 -0.00 0.00 -0.00 -0.01 -0.03 0.03 15 6 -0.01 0.00 0.00 0.00 0.00 -0.00 0.03 0.03 -0.01 16 6 -0.00 -0.01 -0.00 0.00 0.01 -0.01 0.01 0.04 -0.07 17 6 -0.00 0.00 -0.00 0.01 -0.00 0.02 0.09 -0.02 0.17 18 6 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.11 -0.10 0.07 19 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.12 -0.01 -0.15 20 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.07 0.04 0.01 21 1 -0.02 0.01 0.01 0.03 0.01 0.00 0.34 0.21 0.04 22 1 0.00 -0.01 0.01 -0.00 0.02 -0.04 -0.02 0.20 -0.45 23 1 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.11 -0.12 0.08 24 1 -0.00 -0.01 -0.01 0.03 0.02 0.02 0.41 0.19 0.22 25 1 -0.02 0.01 0.02 0.02 0.02 -0.04 0.12 0.21 -0.32 26 35 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 27 1 0.07 -0.06 -0.03 0.00 0.00 -0.00 -0.05 -0.03 0.02 40 41 42 A A A Frequencies -- 1086.1369 1115.0052 1140.1139 Red. masses -- 3.2212 1.6112 1.6430 Frc consts -- 2.2389 1.1802 1.2583 IR Inten -- 25.0856 11.0423 9.3996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.17 0.05 0.00 0.01 -0.02 0.02 -0.03 -0.02 2 6 0.13 -0.18 -0.02 -0.01 -0.01 0.01 -0.03 0.06 0.02 3 6 0.22 -0.07 0.04 0.00 0.01 0.00 -0.02 -0.06 -0.07 4 6 -0.07 0.04 0.00 0.00 -0.01 0.00 -0.08 0.06 0.00 5 6 -0.04 0.01 -0.01 0.00 -0.00 -0.01 0.03 0.03 0.06 6 6 0.08 -0.05 0.00 0.00 0.00 0.00 0.00 -0.07 -0.07 7 6 -0.09 0.06 0.00 0.00 -0.00 -0.00 -0.03 0.05 0.04 8 6 -0.01 0.02 0.03 -0.00 -0.00 -0.01 0.08 0.01 0.07 9 1 -0.03 0.10 -0.00 -0.01 0.01 -0.01 0.40 -0.22 0.09 10 1 -0.32 0.00 -0.20 0.01 -0.00 0.01 -0.18 0.03 -0.11 11 1 0.11 -0.18 -0.12 -0.00 0.02 0.02 0.06 -0.40 -0.39 12 1 -0.08 0.04 -0.01 -0.01 -0.01 0.01 0.30 -0.13 0.06 13 1 -0.30 0.02 -0.27 0.02 0.02 -0.03 -0.34 0.00 -0.21 14 1 0.30 -0.09 -0.13 0.04 0.02 -0.02 -0.15 0.09 0.02 15 6 0.03 -0.01 -0.02 0.05 0.02 0.05 -0.02 -0.01 0.01 16 6 0.01 0.01 0.01 -0.09 -0.06 -0.00 -0.01 -0.01 -0.00 17 6 -0.00 -0.00 0.00 0.00 0.03 -0.07 0.00 0.01 -0.01 18 6 -0.01 -0.01 0.01 0.05 0.00 0.08 0.00 -0.00 0.00 19 6 0.00 0.01 -0.00 -0.08 -0.04 -0.03 -0.00 -0.00 -0.00 20 6 -0.02 0.01 -0.01 0.04 0.06 -0.09 0.01 0.00 0.00 21 1 0.01 -0.07 -0.04 0.32 0.25 -0.07 0.05 0.04 0.01 22 1 -0.00 0.01 0.00 -0.17 -0.20 0.18 0.00 0.01 -0.01 23 1 -0.01 -0.02 -0.01 0.30 -0.01 0.47 0.01 -0.00 0.03 24 1 -0.01 0.01 0.01 0.20 0.15 -0.06 0.04 0.02 -0.00 25 1 0.05 -0.06 -0.01 -0.24 -0.28 0.32 -0.02 -0.00 0.02 26 35 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.39 0.32 0.18 -0.18 -0.14 0.00 0.16 -0.12 -0.11 43 44 45 A A A Frequencies -- 1178.6582 1194.0912 1202.6356 Red. masses -- 3.2517 1.1045 1.1239 Frc consts -- 2.6616 0.9278 0.9577 IR Inten -- 40.7601 4.5471 4.4660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 0.08 0.00 -0.01 0.00 -0.04 -0.02 0.00 2 6 0.00 0.03 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 3 6 -0.03 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 4 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 5 6 0.00 0.01 0.01 -0.00 0.00 0.00 0.02 -0.02 -0.00 6 6 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.04 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.03 8 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 9 1 0.08 -0.06 0.01 0.00 -0.00 0.00 0.12 -0.08 0.01 10 1 0.01 0.00 0.01 0.01 0.00 0.01 -0.34 -0.08 -0.35 11 1 0.01 -0.06 -0.06 0.00 -0.02 -0.02 -0.08 0.43 0.43 12 1 0.00 0.01 0.01 -0.01 0.01 0.00 0.36 -0.25 -0.01 13 1 -0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.07 -0.01 -0.06 14 1 -0.04 -0.06 0.08 -0.00 0.00 0.00 -0.05 -0.01 0.02 15 6 0.26 0.24 -0.15 0.01 0.02 -0.01 -0.00 0.01 -0.03 16 6 0.04 0.02 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.01 17 6 -0.01 -0.05 0.10 -0.04 -0.03 0.00 0.00 0.00 0.00 18 6 0.01 0.02 -0.03 0.03 -0.00 0.05 0.00 0.00 0.00 19 6 -0.08 -0.04 -0.02 0.01 0.02 -0.04 -0.00 -0.00 -0.00 20 6 -0.02 -0.00 -0.04 -0.01 -0.00 -0.01 0.01 0.00 0.01 21 1 -0.48 -0.29 -0.10 -0.20 -0.12 -0.03 0.04 0.02 0.01 22 1 -0.17 -0.18 0.18 0.15 0.27 -0.38 0.01 0.03 -0.04 23 1 -0.10 0.01 -0.21 0.34 -0.02 0.55 0.04 -0.00 0.06 24 1 -0.11 -0.12 0.10 -0.42 -0.26 -0.03 -0.02 -0.01 0.00 25 1 -0.09 -0.25 0.38 0.05 0.08 -0.11 -0.03 -0.06 0.08 26 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 1 -0.14 -0.15 0.10 -0.06 -0.06 0.01 0.26 0.23 -0.02 46 47 48 A A A Frequencies -- 1203.0651 1213.1327 1225.8847 Red. masses -- 1.1931 1.1627 1.1471 Frc consts -- 1.0174 1.0082 1.0156 IR Inten -- 118.8082 34.5414 94.5672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.01 0.01 0.00 -0.00 0.01 0.02 -0.00 2 6 0.02 0.01 -0.01 -0.00 0.00 -0.01 0.01 -0.01 0.01 3 6 -0.02 0.02 0.01 0.01 -0.00 0.01 -0.02 0.01 -0.01 4 6 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.04 -0.01 0.03 5 6 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.03 0.02 -0.00 6 6 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.02 0.00 -0.01 7 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.04 -0.00 -0.03 8 6 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.05 -0.03 0.01 9 1 0.01 -0.01 -0.00 -0.11 0.07 -0.00 0.45 -0.30 0.01 10 1 0.12 0.03 0.12 0.09 0.02 0.09 -0.33 -0.07 -0.32 11 1 0.03 -0.19 -0.18 0.01 -0.02 -0.02 -0.01 -0.01 -0.02 12 1 -0.22 0.15 0.00 0.04 -0.03 0.00 -0.38 0.25 0.00 13 1 0.09 0.01 0.08 -0.05 -0.00 -0.06 0.34 0.07 0.30 14 1 0.03 -0.08 0.05 -0.03 -0.00 -0.00 0.12 -0.03 0.01 15 6 -0.02 0.00 -0.05 -0.02 -0.02 0.01 -0.00 -0.01 0.01 16 6 -0.00 -0.01 0.03 -0.02 -0.04 0.04 -0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.04 0.03 -0.01 0.01 0.01 -0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 -0.01 -0.01 0.01 0.02 0.03 -0.03 0.01 0.01 -0.01 20 6 0.03 0.01 0.02 -0.05 -0.03 0.00 -0.01 -0.01 -0.00 21 1 0.19 0.11 0.03 -0.36 -0.23 -0.02 -0.10 -0.06 -0.01 22 1 0.00 0.01 -0.01 0.17 0.29 -0.38 0.03 0.06 -0.07 23 1 0.08 -0.01 0.11 0.00 0.01 -0.00 -0.00 0.00 -0.01 24 1 -0.07 -0.05 -0.01 0.44 0.27 0.03 0.10 0.06 0.00 25 1 -0.03 -0.09 0.11 -0.16 -0.27 0.37 -0.02 -0.04 0.05 26 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 0.55 0.62 0.00 0.07 0.06 -0.01 -0.08 -0.05 0.01 49 50 51 A A A Frequencies -- 1274.2154 1315.1984 1362.4083 Red. masses -- 1.3520 1.5625 3.6221 Frc consts -- 1.2934 1.5924 3.9612 IR Inten -- 8.7011 101.2132 4.6843 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.04 0.06 -0.09 -0.08 -0.07 0.00 -0.00 2 6 -0.02 0.01 0.05 -0.05 0.04 0.04 0.02 0.00 -0.01 3 6 -0.06 0.09 0.04 0.09 -0.10 -0.04 -0.02 -0.01 -0.02 4 6 -0.02 -0.02 -0.04 0.02 0.02 0.04 -0.01 0.00 -0.00 5 6 0.03 -0.01 0.01 -0.03 0.01 -0.02 0.00 0.00 0.01 6 6 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 7 6 -0.00 -0.01 -0.01 0.00 0.02 0.03 0.00 -0.00 -0.00 8 6 0.01 -0.02 -0.02 0.01 0.01 0.02 -0.01 0.00 0.00 9 1 0.23 -0.17 -0.03 -0.24 0.19 0.03 -0.01 0.01 0.00 10 1 0.07 0.00 0.05 -0.13 -0.01 -0.11 0.01 -0.00 0.01 11 1 0.00 0.01 0.01 -0.00 -0.03 -0.04 0.00 -0.01 -0.00 12 1 0.11 -0.06 0.01 -0.09 0.04 -0.02 0.04 -0.02 0.01 13 1 -0.22 -0.07 -0.22 0.16 0.06 0.17 0.04 0.01 0.05 14 1 0.41 -0.14 0.07 -0.48 0.27 -0.05 0.05 -0.04 0.01 15 6 0.00 0.00 0.03 0.01 0.01 0.03 0.15 -0.01 0.23 16 6 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.04 0.08 -0.11 17 6 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.18 -0.10 -0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.01 0.08 -0.00 0.13 19 6 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.06 0.11 -0.16 20 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.14 -0.08 -0.02 21 1 -0.06 -0.02 -0.00 -0.06 -0.01 -0.00 -0.18 -0.12 -0.03 22 1 -0.00 -0.01 0.01 -0.02 -0.03 0.03 -0.13 -0.21 0.28 23 1 -0.02 0.00 -0.02 -0.00 0.01 0.00 -0.01 0.00 -0.02 24 1 0.03 0.02 -0.00 0.03 0.02 0.00 0.34 0.22 0.01 25 1 0.01 0.04 -0.05 0.00 0.03 -0.03 0.07 0.14 -0.20 26 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.39 0.52 0.36 -0.33 0.49 0.30 0.53 0.17 -0.18 52 53 54 A A A Frequencies -- 1370.1743 1390.8091 1424.4216 Red. masses -- 1.4979 1.3975 4.1184 Frc consts -- 1.6569 1.5927 4.9233 IR Inten -- 10.5513 123.2743 145.5615 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 2 6 -0.01 0.00 -0.00 0.04 -0.00 0.04 -0.07 -0.01 -0.08 3 6 0.01 0.00 0.01 -0.06 -0.02 -0.07 0.07 0.15 0.21 4 6 0.00 0.00 0.01 -0.08 -0.01 -0.07 -0.10 -0.01 -0.09 5 6 0.00 -0.00 -0.00 0.00 0.02 0.02 0.15 -0.14 -0.04 6 6 -0.00 -0.00 -0.00 -0.00 0.06 0.06 -0.05 0.16 0.14 7 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.13 0.00 -0.09 8 6 0.00 -0.00 -0.00 0.05 -0.02 0.01 0.21 -0.15 -0.00 9 1 0.02 -0.01 -0.00 -0.32 0.23 0.01 -0.23 0.15 0.01 10 1 -0.00 0.00 -0.00 -0.12 -0.04 -0.13 -0.21 -0.01 -0.17 11 1 -0.00 0.01 0.01 0.06 -0.25 -0.23 0.02 -0.25 -0.27 12 1 -0.03 0.02 -0.00 0.37 -0.23 0.03 -0.21 0.11 -0.04 13 1 -0.02 0.00 -0.03 0.40 0.10 0.39 -0.15 -0.03 -0.13 14 1 -0.03 0.02 -0.01 0.32 -0.13 0.08 -0.50 0.19 -0.14 15 6 -0.02 0.00 -0.03 -0.00 -0.00 -0.01 0.00 0.00 0.00 16 6 0.05 0.07 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.02 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 18 6 0.06 -0.00 0.10 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.02 0.02 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 20 6 -0.09 -0.07 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 21 1 0.48 0.30 0.07 0.03 0.02 0.00 -0.01 -0.01 0.00 22 1 0.11 0.16 -0.22 0.01 0.02 -0.03 -0.01 -0.02 0.03 23 1 -0.19 0.01 -0.30 -0.01 0.00 -0.02 0.01 0.00 0.02 24 1 -0.25 -0.16 -0.01 -0.02 -0.02 -0.00 0.02 0.01 0.00 25 1 -0.17 -0.29 0.44 -0.01 -0.03 0.03 0.00 0.02 -0.02 26 35 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 27 1 -0.13 -0.06 0.04 -0.07 0.02 0.03 0.13 -0.06 -0.06 55 56 57 A A A Frequencies -- 1479.3513 1496.7688 1512.6073 Red. masses -- 2.3585 2.2013 1.7520 Frc consts -- 3.0410 2.9057 2.3618 IR Inten -- 136.9236 21.0352 112.2539 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.03 0.00 0.01 0.02 -0.00 0.01 2 6 -0.09 0.03 -0.05 0.01 -0.00 0.00 -0.09 0.06 -0.00 3 6 0.02 0.06 0.08 0.00 -0.00 0.00 -0.00 -0.08 -0.09 4 6 0.12 -0.04 0.04 -0.01 -0.00 -0.01 -0.00 0.07 0.07 5 6 -0.12 0.04 -0.05 -0.00 0.01 0.00 0.10 -0.08 -0.01 6 6 -0.03 0.01 -0.02 0.00 -0.00 0.00 -0.04 -0.01 -0.03 7 6 0.15 0.04 0.16 -0.00 -0.00 -0.01 -0.03 0.03 0.02 8 6 -0.02 -0.07 -0.09 -0.01 0.01 0.00 0.07 -0.02 0.03 9 1 -0.25 0.08 -0.10 0.03 -0.02 0.00 -0.33 0.25 0.03 10 1 -0.48 -0.11 -0.48 0.03 0.00 0.02 -0.08 0.03 -0.03 11 1 0.01 -0.25 -0.27 0.00 0.00 0.01 -0.07 0.15 0.11 12 1 0.12 -0.14 -0.06 0.03 -0.01 0.00 -0.38 0.26 -0.01 13 1 -0.15 -0.11 -0.23 0.03 0.01 0.02 -0.20 0.04 -0.10 14 1 0.19 -0.13 0.01 -0.01 0.01 0.00 0.59 -0.29 0.11 15 6 -0.00 0.00 -0.01 -0.09 0.00 -0.14 -0.01 -0.00 -0.00 16 6 0.00 0.00 0.00 0.09 0.06 0.01 0.01 0.01 -0.01 17 6 -0.01 -0.00 0.00 -0.09 -0.09 0.06 0.00 -0.00 0.01 18 6 -0.00 0.00 -0.00 -0.07 0.00 -0.10 -0.01 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.10 0.09 -0.06 0.00 0.00 -0.01 20 6 0.00 -0.00 0.01 -0.02 -0.05 0.09 0.01 0.00 0.01 21 1 0.00 0.00 0.01 0.16 0.05 0.12 -0.03 -0.02 0.01 22 1 -0.01 -0.01 0.02 -0.07 -0.22 0.37 -0.02 -0.03 0.03 23 1 0.02 -0.00 0.02 0.33 -0.02 0.53 0.01 -0.00 0.02 24 1 0.02 0.01 0.00 0.33 0.17 0.12 -0.02 -0.01 0.01 25 1 0.00 0.00 0.00 0.02 -0.09 0.23 -0.02 -0.02 0.04 26 35 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.10 -0.06 -0.04 -0.18 -0.09 0.06 0.06 -0.03 -0.01 58 59 60 A A A Frequencies -- 1532.2038 1563.7511 1596.2836 Red. masses -- 2.0508 3.5047 3.5797 Frc consts -- 2.8366 5.0493 5.3742 IR Inten -- 4.5710 519.3972 0.5467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.04 0.04 -0.02 -0.00 0.00 -0.00 2 6 -0.01 0.01 -0.00 0.27 -0.10 0.10 0.02 0.00 0.02 3 6 0.00 -0.01 -0.01 -0.26 0.08 -0.11 -0.00 -0.09 -0.11 4 6 -0.00 0.01 0.00 0.02 0.03 0.05 0.10 0.05 0.13 5 6 0.01 -0.01 0.00 0.10 -0.07 -0.00 0.00 -0.11 -0.12 6 6 -0.00 -0.00 -0.00 -0.07 0.01 -0.04 -0.04 0.23 0.22 7 6 -0.00 0.00 0.00 0.09 0.03 0.10 0.05 -0.12 -0.10 8 6 0.01 -0.00 0.00 0.03 -0.05 -0.03 -0.13 0.11 0.03 9 1 -0.02 0.02 0.00 -0.28 0.15 -0.04 0.30 -0.18 0.02 10 1 -0.01 0.00 -0.00 -0.24 -0.04 -0.23 0.12 -0.13 -0.06 11 1 -0.01 0.02 0.01 -0.08 0.04 -0.02 0.09 -0.48 -0.46 12 1 -0.03 0.02 0.00 -0.26 0.17 -0.00 -0.08 -0.07 -0.14 13 1 -0.02 0.00 -0.00 -0.27 -0.03 -0.23 -0.27 -0.02 -0.22 14 1 0.04 -0.03 0.02 -0.45 0.30 -0.03 0.08 -0.03 0.02 15 6 0.08 0.08 -0.06 -0.00 -0.01 0.01 0.00 -0.00 0.00 16 6 0.00 -0.05 0.12 0.01 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.11 -0.05 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.05 0.06 -0.05 -0.00 0.00 -0.01 -0.00 0.00 -0.01 19 6 0.00 -0.06 0.12 0.01 0.00 0.00 -0.00 -0.00 0.01 20 6 -0.11 -0.05 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.41 0.28 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 22 1 0.19 0.26 -0.30 0.01 0.01 -0.00 0.01 0.01 -0.01 23 1 0.10 0.07 -0.01 0.01 -0.00 0.02 0.01 0.00 0.01 24 1 0.39 0.26 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 25 1 0.20 0.27 -0.33 0.00 -0.01 0.01 -0.00 0.00 0.00 26 35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 -0.04 -0.03 0.02 -0.17 0.05 0.04 -0.02 0.01 0.01 61 62 63 A A A Frequencies -- 1630.3677 1641.0208 1649.6260 Red. masses -- 5.1869 5.3227 5.2591 Frc consts -- 8.1232 8.4453 8.4321 IR Inten -- 2.1022 204.9519 520.1631 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 2 6 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.02 3 6 -0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.14 -0.03 0.07 4 6 -0.01 0.00 -0.00 0.06 -0.01 0.04 -0.24 0.03 -0.15 5 6 0.01 -0.01 0.00 -0.08 0.03 -0.02 0.25 -0.11 0.07 6 6 -0.01 0.01 0.00 0.03 -0.01 0.01 -0.11 0.03 -0.05 7 6 0.01 -0.00 0.00 -0.07 0.01 -0.04 0.23 -0.02 0.15 8 6 -0.01 0.00 -0.00 0.07 -0.03 0.02 -0.25 0.10 -0.07 9 1 0.01 -0.01 -0.00 -0.08 0.07 0.02 0.29 -0.27 -0.08 10 1 -0.01 -0.01 -0.01 0.05 0.04 0.08 -0.16 -0.13 -0.27 11 1 -0.00 -0.00 -0.01 0.04 -0.01 0.02 -0.13 0.04 -0.06 12 1 -0.01 0.01 0.00 0.08 -0.07 -0.02 -0.23 0.24 0.09 13 1 -0.01 0.00 -0.00 -0.05 -0.04 -0.08 0.22 0.14 0.30 14 1 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.00 -0.01 -0.01 15 6 -0.16 -0.01 -0.22 -0.07 -0.10 0.10 -0.02 -0.02 0.04 16 6 0.05 -0.04 0.16 0.14 0.18 -0.20 0.03 0.05 -0.06 17 6 -0.19 -0.06 -0.14 -0.20 -0.17 0.07 -0.05 -0.04 0.02 18 6 0.21 0.01 0.29 0.06 0.09 -0.11 0.01 0.02 -0.04 19 6 -0.10 0.00 -0.15 -0.13 -0.18 0.20 -0.04 -0.05 0.06 20 6 0.20 0.09 0.10 0.18 0.15 -0.07 0.05 0.04 -0.02 21 1 -0.28 -0.21 0.06 -0.26 -0.12 -0.12 -0.07 -0.03 -0.03 22 1 -0.17 -0.10 -0.04 0.08 0.20 -0.32 0.02 0.05 -0.08 23 1 -0.25 0.04 -0.45 0.15 0.10 0.01 0.04 0.03 0.01 24 1 0.19 0.19 -0.12 0.29 0.13 0.13 0.06 0.02 0.04 25 1 0.18 0.16 -0.11 -0.08 -0.20 0.34 -0.03 -0.06 0.10 26 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.14 -0.08 0.04 0.05 0.01 -0.02 0.03 0.03 -0.01 64 65 66 A A A Frequencies -- 3133.7246 3177.9962 3200.6918 Red. masses -- 1.0855 1.0877 1.0869 Frc consts -- 6.2808 6.4727 6.5607 IR Inten -- 8.2670 4.7977 1.1344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.07 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 6 0.00 0.01 0.01 -0.02 -0.05 -0.07 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 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 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 1 -0.02 -0.07 -0.09 0.16 0.58 0.78 -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 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.01 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.02 20 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.05 21 1 -0.00 0.01 -0.03 0.00 -0.00 0.00 0.08 -0.22 0.59 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 -0.14 -0.28 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.29 0.27 -0.17 24 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.11 0.29 25 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.15 -0.05 -0.10 26 35 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 27 1 0.35 -0.33 0.86 0.05 -0.04 0.10 0.01 -0.01 0.02 67 68 69 A A A Frequencies -- 3205.3233 3211.4855 3219.2012 Red. masses -- 1.0882 1.0910 1.0947 Frc consts -- 6.5872 6.6296 6.6844 IR Inten -- 0.4887 8.2508 26.6256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 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 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 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 1 -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 6 -0.03 -0.01 -0.02 -0.04 -0.02 -0.03 -0.03 -0.01 -0.02 17 6 0.01 -0.02 0.04 0.00 -0.00 0.01 -0.00 0.02 -0.04 18 6 0.02 0.02 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.01 19 6 0.01 0.00 0.01 0.02 0.01 0.01 -0.04 -0.02 -0.03 20 6 -0.01 0.02 -0.05 0.00 -0.01 0.03 -0.00 0.01 -0.03 21 1 0.07 -0.19 0.53 -0.05 0.13 -0.35 0.04 -0.11 0.28 22 1 -0.09 -0.03 -0.06 -0.24 -0.09 -0.16 0.50 0.18 0.33 23 1 -0.24 -0.23 0.15 0.39 0.36 -0.23 0.09 0.09 -0.06 24 1 -0.07 0.18 -0.51 -0.02 0.05 -0.15 0.06 -0.17 0.47 25 1 0.38 0.14 0.26 0.50 0.18 0.34 0.38 0.14 0.26 26 35 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 27 1 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 3221.2675 3226.3440 3227.1985 Red. masses -- 1.0891 1.0981 1.0908 Frc consts -- 6.6582 6.7345 6.6933 IR Inten -- 1.4439 34.1613 0.7670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.01 0.01 0.02 0.00 0.00 0.00 0.01 0.01 0.01 6 6 -0.06 0.02 -0.03 -0.00 0.00 -0.00 -0.03 0.01 -0.01 7 6 0.02 -0.02 -0.01 -0.00 0.00 0.00 -0.01 0.02 0.01 8 6 0.01 0.01 0.02 -0.00 -0.00 -0.01 -0.02 -0.04 -0.06 9 1 -0.11 -0.16 -0.25 0.03 0.04 0.06 0.29 0.42 0.68 10 1 -0.21 0.27 0.15 0.01 -0.01 -0.01 0.16 -0.21 -0.11 11 1 0.71 -0.18 0.33 0.03 -0.01 0.01 0.33 -0.08 0.15 12 1 -0.11 -0.16 -0.26 -0.01 -0.01 -0.02 -0.07 -0.11 -0.17 13 1 -0.02 0.03 0.02 -0.00 0.00 0.00 -0.01 0.02 0.01 14 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 -0.00 -0.01 0.02 -0.05 0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.03 0.03 -0.02 -0.00 -0.00 0.00 19 6 -0.00 -0.00 -0.00 0.03 0.01 0.02 -0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 -0.00 21 1 0.00 -0.00 0.00 -0.02 0.06 -0.17 0.00 -0.01 0.02 22 1 0.00 0.00 0.00 -0.38 -0.13 -0.25 0.03 0.01 0.02 23 1 0.00 0.00 -0.00 -0.38 -0.35 0.22 0.03 0.03 -0.02 24 1 0.00 -0.00 0.00 0.07 -0.19 0.52 -0.01 0.02 -0.05 25 1 0.00 0.00 -0.00 0.25 0.09 0.17 -0.02 -0.01 -0.02 26 35 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 73 74 75 A A A Frequencies -- 3236.5623 3243.0743 3273.1466 Red. masses -- 1.0934 1.0976 1.0929 Frc consts -- 6.7484 6.8017 6.8986 IR Inten -- 4.7969 8.9703 18.4999 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 0.01 0.01 0.00 -0.00 -0.00 0.05 -0.06 -0.03 5 6 -0.03 -0.04 -0.06 0.01 0.01 0.02 -0.01 -0.00 -0.01 6 6 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.00 0.00 -0.00 7 6 0.02 -0.02 -0.01 0.04 -0.05 -0.03 -0.00 0.00 0.00 8 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.00 0.00 0.00 9 1 0.07 0.10 0.16 0.12 0.18 0.28 -0.00 -0.00 -0.00 10 1 -0.19 0.24 0.13 -0.46 0.59 0.32 0.01 -0.01 -0.00 11 1 0.25 -0.07 0.11 -0.31 0.08 -0.15 0.01 -0.00 0.00 12 1 0.29 0.43 0.69 -0.09 -0.14 -0.22 0.05 0.06 0.11 13 1 0.06 -0.09 -0.05 -0.03 0.04 0.02 -0.53 0.74 0.38 14 1 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 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 35 and mass 78.91834 Atom 27 has atomic number 1 and mass 1.00783 Molecular mass: 259.01224 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3000.529525 5590.884659 7339.154917 X 0.999808 0.018825 0.005384 Y -0.018811 0.999820 -0.002600 Z -0.005432 0.002498 0.999982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02887 0.01549 0.01180 Rotational constants (GHZ): 0.60147 0.32280 0.24591 Zero-point vibrational energy 571510.6 (Joules/Mol) 136.59431 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.00 47.70 79.51 126.95 189.33 (Kelvin) 202.83 287.08 313.35 382.22 456.28 570.74 588.65 655.27 676.05 759.27 813.08 835.61 888.86 902.87 943.44 1005.46 1021.10 1110.90 1142.47 1156.18 1187.84 1220.15 1228.86 1346.66 1394.84 1408.46 1445.52 1450.99 1459.07 1460.44 1464.61 1497.97 1506.26 1514.79 1562.71 1604.24 1640.37 1695.83 1718.03 1730.32 1730.94 1745.43 1763.77 1833.31 1892.28 1960.20 1971.38 2001.06 2049.42 2128.46 2153.52 2176.30 2204.50 2249.89 2296.70 2345.74 2361.06 2373.44 4508.73 4572.43 4605.08 4611.75 4620.61 4631.71 4634.69 4641.99 4643.22 4656.69 4666.06 4709.33 Zero-point correction= 0.217677 (Hartree/Particle) Thermal correction to Energy= 0.230562 Thermal correction to Enthalpy= 0.231507 Thermal correction to Gibbs Free Energy= 0.175437 Sum of electronic and zero-point Energies= -3111.995411 Sum of electronic and thermal Energies= -3111.982526 Sum of electronic and thermal Enthalpies= -3111.981581 Sum of electronic and thermal Free Energies= -3112.037652 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 144.680 49.358 118.010 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.555 Rotational 0.889 2.981 33.176 Vibrational 142.903 43.397 42.279 Vibration 1 0.593 1.984 5.931 Vibration 2 0.594 1.983 5.631 Vibration 3 0.596 1.975 4.620 Vibration 4 0.601 1.957 3.699 Vibration 5 0.612 1.922 2.923 Vibration 6 0.615 1.912 2.791 Vibration 7 0.638 1.841 2.137 Vibration 8 0.646 1.814 1.977 Vibration 9 0.671 1.736 1.624 Vibration 10 0.704 1.641 1.325 Vibration 11 0.763 1.477 0.975 Vibration 12 0.773 1.450 0.930 Vibration 13 0.814 1.349 0.780 Vibration 14 0.827 1.317 0.738 Vibration 15 0.883 1.189 0.592 Vibration 16 0.921 1.107 0.514 Vibration 17 0.937 1.073 0.484 Vibration 18 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.201778D-80 -80.695127 -185.807396 Total V=0 0.268658D+20 19.429200 44.737386 Vib (Bot) 0.310050D-95 -95.508569 -219.916607 Vib (Bot) 1 0.726601D+01 0.861296 1.983207 Vib (Bot) 2 0.624376D+01 0.795446 1.831583 Vib (Bot) 3 0.373860D+01 0.572709 1.318711 Vib (Bot) 4 0.233099D+01 0.367541 0.846295 Vib (Bot) 5 0.154860D+01 0.189938 0.437349 Vib (Bot) 6 0.144198D+01 0.158960 0.366019 Vib (Bot) 7 0.999512D+00 -0.000212 -0.000488 Vib (Bot) 8 0.909080D+00 -0.041398 -0.095322 Vib (Bot) 9 0.729086D+00 -0.137221 -0.315964 Vib (Bot) 10 0.593766D+00 -0.226385 -0.521270 Vib (Bot) 11 0.450404D+00 -0.346398 -0.797610 Vib (Bot) 12 0.432713D+00 -0.363800 -0.837681 Vib (Bot) 13 0.374867D+00 -0.426123 -0.981184 Vib (Bot) 14 0.359010D+00 -0.444894 -1.024405 Vib (Bot) 15 0.303698D+00 -0.517558 -1.191720 Vib (Bot) 16 0.273655D+00 -0.562797 -1.295887 Vib (Bot) 17 0.262172D+00 -0.581414 -1.338755 Vib (Bot) 18 0.237267D+00 -0.624762 -1.438568 Vib (V=0) 0.412817D+05 4.615758 10.628175 Vib (V=0) 1 0.778319D+01 0.891158 2.051966 Vib (V=0) 2 0.676375D+01 0.830188 1.911577 Vib (V=0) 3 0.427189D+01 0.630620 1.452056 Vib (V=0) 4 0.288402D+01 0.459998 1.059184 Vib (V=0) 5 0.212731D+01 0.327832 0.754860 Vib (V=0) 6 0.202621D+01 0.306684 0.706167 Vib (V=0) 7 0.161760D+01 0.208871 0.480942 Vib (V=0) 8 0.153751D+01 0.186818 0.430164 Vib (V=0) 9 0.138406D+01 0.141156 0.325023 Vib (V=0) 10 0.127625D+01 0.105934 0.243923 Vib (V=0) 11 0.117295D+01 0.069280 0.159523 Vib (V=0) 12 0.116124D+01 0.064923 0.149490 Vib (V=0) 13 0.112492D+01 0.051122 0.117712 Vib (V=0) 14 0.111554D+01 0.047485 0.109338 Vib (V=0) 15 0.108501D+01 0.035432 0.081586 Vib (V=0) 16 0.106999D+01 0.029379 0.067648 Vib (V=0) 17 0.106457D+01 0.027172 0.062567 Vib (V=0) 18 0.105344D+01 0.022610 0.052061 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.163845D+09 8.214434 18.914434 Rotational 0.397199D+07 6.599008 15.194777 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003618 0.000000211 -0.000001015 2 6 0.000003607 0.000001285 -0.000002136 3 6 0.000001626 -0.000001145 -0.000003430 4 6 0.000005957 0.000003894 0.000000693 5 6 0.000003157 0.000006264 -0.000002856 6 6 0.000005458 0.000002936 -0.000001138 7 6 0.000002969 0.000000779 -0.000001182 8 6 0.000006769 -0.000000307 0.000000827 9 1 0.000003264 -0.000003816 0.000000654 10 1 0.000004847 -0.000000958 -0.000000528 11 1 0.000005783 0.000005405 -0.000002255 12 1 0.000004852 0.000008390 -0.000002536 13 1 0.000002631 0.000004343 -0.000002353 14 1 0.000002110 -0.000005011 0.000001125 15 6 -0.000001305 -0.000002991 0.000001110 16 6 -0.000004294 0.000001123 0.000000972 17 6 -0.000006947 0.000000457 0.000001262 18 6 -0.000007751 -0.000002154 0.000002144 19 6 -0.000007192 -0.000006219 0.000002581 20 6 -0.000002632 -0.000002633 0.000001731 21 1 -0.000001821 -0.000006011 0.000001261 22 1 -0.000007068 -0.000006629 0.000002786 23 1 -0.000010520 -0.000002542 0.000002661 24 1 -0.000008961 0.000002489 0.000000948 25 1 -0.000002830 0.000002802 -0.000000403 26 35 0.000002571 0.000003051 -0.000000757 27 1 0.000002102 -0.000003013 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010520 RMS 0.000003851 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001974 RMS 0.000000539 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 --- 0.00216 0.00366 0.01034 0.01277 0.01490 Eigenvalues --- 0.01552 0.01677 0.01755 0.01808 0.02088 Eigenvalues --- 0.02262 0.02281 0.02303 0.02323 0.02479 Eigenvalues --- 0.02518 0.02683 0.02758 0.02784 0.02794 Eigenvalues --- 0.02882 0.03027 0.04462 0.06500 0.08348 Eigenvalues --- 0.11016 0.11140 0.11483 0.11663 0.12016 Eigenvalues --- 0.12189 0.12490 0.12546 0.12693 0.12966 Eigenvalues --- 0.13004 0.13791 0.15310 0.16161 0.16781 Eigenvalues --- 0.18206 0.18443 0.19108 0.19324 0.19434 Eigenvalues --- 0.20322 0.20785 0.27496 0.29505 0.29891 Eigenvalues --- 0.30327 0.34587 0.34834 0.35828 0.36151 Eigenvalues --- 0.36316 0.36424 0.36533 0.36637 0.36646 Eigenvalues --- 0.36752 0.36860 0.36983 0.37029 0.39794 Eigenvalues --- 0.41474 0.42065 0.43632 0.44983 0.46291 Eigenvalues --- 0.46620 0.47523 0.51144 0.52595 0.61473 Angle between quadratic step and forces= 68.09 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80204 0.00000 0.00000 -0.00000 -0.00000 2.80204 R2 2.88105 -0.00000 0.00000 -0.00000 -0.00000 2.88105 R3 3.73937 -0.00000 0.00000 -0.00001 -0.00001 3.73936 R4 2.06015 0.00000 0.00000 0.00000 0.00000 2.06016 R5 2.63385 0.00000 0.00000 0.00000 0.00000 2.63385 R6 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R7 2.71175 0.00000 0.00000 0.00000 0.00000 2.71176 R8 2.71663 0.00000 0.00000 0.00000 0.00000 2.71663 R9 2.60506 -0.00000 0.00000 -0.00000 -0.00000 2.60506 R10 2.04245 0.00000 0.00000 0.00000 0.00000 2.04245 R11 2.65921 0.00000 0.00000 0.00000 0.00000 2.65921 R12 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R13 2.65203 0.00000 0.00000 0.00000 0.00000 2.65203 R14 2.05186 0.00000 0.00000 0.00000 0.00000 2.05186 R15 2.60673 -0.00000 0.00000 -0.00000 -0.00000 2.60672 R16 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R17 2.05068 0.00000 0.00000 0.00000 0.00000 2.05069 R18 2.65346 -0.00000 0.00000 -0.00000 -0.00000 2.65346 R19 2.65128 0.00000 0.00000 0.00000 0.00000 2.65129 R20 2.63127 0.00000 0.00000 0.00000 0.00000 2.63127 R21 2.05146 0.00000 0.00000 0.00000 0.00000 2.05146 R22 2.64216 -0.00000 0.00000 -0.00000 -0.00000 2.64216 R23 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R24 2.64193 0.00000 0.00000 0.00000 0.00000 2.64193 R25 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R26 2.63345 -0.00000 0.00000 -0.00000 -0.00000 2.63345 R27 2.05158 0.00000 0.00000 0.00000 0.00000 2.05158 R28 2.05247 0.00000 0.00000 0.00000 0.00000 2.05247 A1 1.81985 0.00000 0.00000 -0.00000 -0.00000 1.81985 A2 2.06836 -0.00000 0.00000 -0.00000 -0.00000 2.06835 A3 1.88616 -0.00000 0.00000 -0.00000 -0.00000 1.88615 A4 1.96588 0.00000 0.00000 0.00001 0.00001 1.96588 A5 1.90907 -0.00000 0.00000 -0.00000 -0.00000 1.90906 A6 1.81124 0.00000 0.00000 0.00001 0.00001 1.81125 A7 2.36733 0.00000 0.00000 0.00001 0.00001 2.36734 A8 1.91362 -0.00000 0.00000 0.00000 0.00000 1.91362 A9 1.99940 -0.00000 0.00000 -0.00001 -0.00001 1.99939 A10 2.19294 0.00000 0.00000 0.00001 0.00001 2.19294 A11 2.01939 0.00000 0.00000 0.00000 0.00000 2.01939 A12 2.07086 -0.00000 0.00000 -0.00001 -0.00001 2.07085 A13 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A14 2.09464 -0.00000 0.00000 -0.00001 -0.00001 2.09463 A15 2.09753 0.00000 0.00000 0.00001 0.00001 2.09754 A16 2.09765 0.00000 0.00000 0.00000 0.00000 2.09765 A17 2.09459 -0.00000 0.00000 0.00000 0.00000 2.09459 A18 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A19 2.11865 -0.00000 0.00000 -0.00000 -0.00000 2.11864 A20 2.08075 -0.00000 0.00000 -0.00000 -0.00000 2.08075 A21 2.08378 0.00000 0.00000 0.00001 0.00001 2.08379 A22 2.08120 -0.00000 0.00000 -0.00000 -0.00000 2.08120 A23 2.09867 0.00000 0.00000 0.00000 0.00000 2.09867 A24 2.10331 0.00000 0.00000 -0.00000 -0.00000 2.10331 A25 2.10701 0.00000 0.00000 0.00001 0.00001 2.10701 A26 2.07510 -0.00000 0.00000 -0.00000 -0.00000 2.07510 A27 2.10107 -0.00000 0.00000 -0.00001 -0.00001 2.10107 A28 2.10981 0.00000 0.00000 0.00000 0.00000 2.10981 A29 2.07840 -0.00000 0.00000 0.00000 0.00000 2.07840 A30 2.09450 -0.00000 0.00000 -0.00000 -0.00000 2.09450 A31 2.09179 -0.00000 0.00000 -0.00000 -0.00000 2.09179 A32 2.09946 -0.00000 0.00000 -0.00000 -0.00000 2.09946 A33 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A34 2.09590 -0.00000 0.00000 -0.00000 -0.00000 2.09590 A35 2.08895 0.00000 0.00000 0.00000 0.00000 2.08895 A36 2.09834 -0.00000 0.00000 -0.00000 -0.00000 2.09834 A37 2.09665 0.00000 0.00000 0.00000 0.00000 2.09665 A38 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A39 2.09326 0.00000 0.00000 0.00000 0.00000 2.09326 A40 2.09635 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A41 2.09846 0.00000 0.00000 -0.00000 -0.00000 2.09846 A42 2.08836 0.00000 0.00000 0.00000 0.00000 2.08836 A43 2.09095 0.00000 0.00000 0.00000 0.00000 2.09095 A44 2.09528 0.00000 0.00000 0.00000 0.00000 2.09529 A45 2.09685 -0.00000 0.00000 -0.00000 -0.00000 2.09684 D1 -1.74119 -0.00000 0.00000 -0.00004 -0.00004 -1.74123 D2 1.31189 -0.00000 0.00000 -0.00001 -0.00001 1.31188 D3 0.46076 -0.00000 0.00000 -0.00004 -0.00004 0.46072 D4 -2.76935 0.00000 0.00000 -0.00001 -0.00001 -2.76935 D5 2.51208 -0.00000 0.00000 -0.00003 -0.00003 2.51205 D6 -0.71803 0.00000 0.00000 -0.00000 -0.00000 -0.71803 D7 1.23382 0.00000 0.00000 0.00005 0.00005 1.23386 D8 -1.87493 0.00000 0.00000 0.00005 0.00005 -1.87489 D9 -1.03101 0.00000 0.00000 0.00005 0.00005 -1.03096 D10 2.14343 0.00000 0.00000 0.00005 0.00005 2.14347 D11 -3.03548 -0.00000 0.00000 0.00004 0.00004 -3.03545 D12 0.13895 -0.00000 0.00000 0.00004 0.00004 0.13899 D13 -0.10074 0.00000 0.00000 0.00001 0.00001 -0.10073 D14 3.03885 0.00000 0.00000 0.00000 0.00000 3.03885 D15 3.13251 -0.00000 0.00000 -0.00002 -0.00002 3.13249 D16 -0.01108 -0.00000 0.00000 -0.00003 -0.00003 -0.01111 D17 3.12880 -0.00000 0.00000 -0.00002 -0.00002 3.12877 D18 -0.02573 -0.00000 0.00000 -0.00003 -0.00003 -0.02576 D19 -0.01074 -0.00000 0.00000 -0.00001 -0.00001 -0.01075 D20 3.11792 -0.00000 0.00000 -0.00002 -0.00002 3.11790 D21 -3.13672 -0.00000 0.00000 0.00001 0.00001 -3.13672 D22 0.00031 0.00000 0.00000 0.00001 0.00001 0.00033 D23 0.00302 -0.00000 0.00000 -0.00001 -0.00001 0.00301 D24 3.14005 0.00000 0.00000 0.00000 0.00000 3.14005 D25 0.01136 0.00000 0.00000 0.00002 0.00002 0.01138 D26 -3.13954 0.00000 0.00000 0.00001 0.00001 -3.13953 D27 -3.11728 0.00000 0.00000 0.00002 0.00002 -3.11725 D28 0.01500 0.00000 0.00000 0.00002 0.00002 0.01502 D29 -0.00428 -0.00000 0.00000 -0.00001 -0.00001 -0.00429 D30 3.13343 -0.00000 0.00000 -0.00001 -0.00001 3.13342 D31 -3.13657 -0.00000 0.00000 -0.00000 -0.00000 -3.13658 D32 0.00113 0.00000 0.00000 0.00000 0.00000 0.00114 D33 -0.00353 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D34 3.14113 -0.00000 0.00000 -0.00001 -0.00001 3.14112 D35 -3.14124 -0.00000 0.00000 -0.00001 -0.00001 -3.14125 D36 0.00343 -0.00000 0.00000 -0.00001 -0.00001 0.00342 D37 0.00398 0.00000 0.00000 0.00001 0.00001 0.00399 D38 -3.13299 -0.00000 0.00000 0.00000 0.00000 -3.13298 D39 -3.14069 0.00000 0.00000 0.00001 0.00001 -3.14068 D40 0.00552 -0.00000 0.00000 0.00001 0.00001 0.00553 D41 -3.13279 -0.00000 0.00000 -0.00000 -0.00000 -3.13280 D42 0.03281 0.00000 0.00000 0.00001 0.00001 0.03283 D43 -0.02435 -0.00000 0.00000 -0.00001 -0.00001 -0.02435 D44 3.14126 0.00000 0.00000 0.00001 0.00001 3.14127 D45 3.13033 0.00000 0.00000 -0.00000 -0.00000 3.13033 D46 -0.02707 -0.00000 0.00000 -0.00001 -0.00001 -0.02707 D47 0.02129 0.00000 0.00000 0.00000 0.00000 0.02129 D48 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D49 0.01569 0.00000 0.00000 0.00000 0.00000 0.01570 D50 -3.12847 0.00000 0.00000 0.00001 0.00001 -3.12846 D51 3.13338 -0.00000 0.00000 -0.00001 -0.00001 3.13337 D52 -0.01079 -0.00000 0.00000 -0.00001 -0.00001 -0.01079 D53 -0.00401 0.00000 0.00000 0.00000 0.00000 -0.00401 D54 3.13812 0.00000 0.00000 0.00000 0.00000 3.13813 D55 3.14016 -0.00000 0.00000 -0.00000 -0.00000 3.14016 D56 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D57 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D58 -3.13363 0.00000 0.00000 0.00000 0.00000 -3.13363 D59 -3.14119 -0.00000 0.00000 -0.00001 -0.00001 -3.14120 D60 0.00742 0.00000 0.00000 -0.00000 -0.00000 0.00742 D61 -0.00960 0.00000 0.00000 0.00000 0.00000 -0.00959 D62 -3.13537 0.00000 0.00000 0.00001 0.00001 -3.13536 D63 3.12502 -0.00000 0.00000 -0.00000 -0.00000 3.12501 D64 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00075 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000199 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-1.798859D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4828 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5246 -DE/DX = 0.0 ! ! R3 R(1,26) 1.9788 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0902 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3938 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0902 -DE/DX = 0.0 ! ! R7 R(3,4) 1.435 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4376 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3785 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0808 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4072 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0843 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4034 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0858 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3794 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0841 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0852 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4042 -DE/DX = 0.0 ! ! R19 R(15,20) 1.403 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3924 -DE/DX = 0.0 ! ! R21 R(16,25) 1.0856 -DE/DX = 0.0 ! ! R22 R(17,18) 1.3982 -DE/DX = 0.0 ! ! R23 R(17,24) 1.0855 -DE/DX = 0.0 ! ! R24 R(18,19) 1.398 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0859 -DE/DX = 0.0 ! ! R26 R(19,20) 1.3936 -DE/DX = 0.0 ! ! R27 R(19,22) 1.0857 -DE/DX = 0.0 ! ! R28 R(20,21) 1.0861 -DE/DX = 0.0 ! ! A1 A(2,1,15) 104.2697 -DE/DX = 0.0 ! ! A2 A(2,1,26) 118.508 -DE/DX = 0.0 ! ! A3 A(2,1,27) 108.0689 -DE/DX = 0.0 ! ! A4 A(15,1,26) 112.6365 -DE/DX = 0.0 ! ! A5 A(15,1,27) 109.3816 -DE/DX = 0.0 ! ! A6 A(26,1,27) 103.7764 -DE/DX = 0.0 ! ! A7 A(1,2,3) 135.6381 -DE/DX = 0.0 ! ! A8 A(1,2,14) 109.6425 -DE/DX = 0.0 ! ! A9 A(3,2,14) 114.5569 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.6459 -DE/DX = 0.0 ! ! A11 A(2,3,8) 115.7023 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.6517 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.8023 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.0139 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.1796 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.1862 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.0111 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.8005 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.3895 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.2182 -DE/DX = 0.0 ! ! A21 A(7,6,11) 119.3919 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.2442 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.2447 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.5109 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.7226 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.8943 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.3826 -DE/DX = 0.0 ! ! A28 A(1,15,16) 120.8833 -DE/DX = 0.0 ! ! A29 A(1,15,20) 119.0838 -DE/DX = 0.0 ! ! A30 A(16,15,20) 120.0061 -DE/DX = 0.0 ! ! A31 A(15,16,17) 119.8507 -DE/DX = 0.0 ! ! A32 A(15,16,25) 120.2902 -DE/DX = 0.0 ! ! A33 A(17,16,25) 119.8449 -DE/DX = 0.0 ! ! A34 A(16,17,18) 120.086 -DE/DX = 0.0 ! ! A35 A(16,17,24) 119.6878 -DE/DX = 0.0 ! ! A36 A(18,17,24) 120.226 -DE/DX = 0.0 ! ! A37 A(17,18,19) 120.1293 -DE/DX = 0.0 ! ! A38 A(17,18,23) 119.9356 -DE/DX = 0.0 ! ! A39 A(19,18,23) 119.935 -DE/DX = 0.0 ! ! A40 A(18,19,20) 120.112 -DE/DX = 0.0 ! ! A41 A(18,19,22) 120.2328 -DE/DX = 0.0 ! ! A42 A(20,19,22) 119.654 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.8024 -DE/DX = 0.0 ! ! A44 A(15,20,21) 120.0509 -DE/DX = 0.0 ! ! A45 A(19,20,21) 120.1404 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -99.7627 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 75.1659 -DE/DX = 0.0 ! ! D3 D(26,1,2,3) 26.3994 -DE/DX = 0.0 ! ! D4 D(26,1,2,14) -158.672 -DE/DX = 0.0 ! ! D5 D(27,1,2,3) 143.9316 -DE/DX = 0.0 ! ! D6 D(27,1,2,14) -41.1398 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 70.6925 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) -107.4258 -DE/DX = 0.0 ! ! D9 D(26,1,15,16) -59.0725 -DE/DX = 0.0 ! ! D10 D(26,1,15,20) 122.8093 -DE/DX = 0.0 ! ! D11 D(27,1,15,16) -173.9203 -DE/DX = 0.0 ! ! D12 D(27,1,15,20) 7.9614 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -5.7722 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 174.1131 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) 179.4796 -DE/DX = 0.0 ! ! D16 D(14,2,3,8) -0.6351 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 179.2669 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) -1.4741 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) -0.6154 -DE/DX = 0.0 ! ! D20 D(8,3,4,13) 178.6436 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) -179.721 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.0179 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.1729 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 179.9117 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.6511 -DE/DX = 0.0 ! ! D26 D(3,4,5,12) -179.8827 -DE/DX = 0.0 ! ! D27 D(13,4,5,6) -178.6067 -DE/DX = 0.0 ! ! D28 D(13,4,5,12) 0.8595 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.2451 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 179.5324 -DE/DX = 0.0 ! ! D31 D(12,5,6,7) -179.7125 -DE/DX = 0.0 ! ! D32 D(12,5,6,11) 0.065 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -0.2025 -DE/DX = 0.0 ! ! D34 D(5,6,7,10) 179.9735 -DE/DX = 0.0 ! ! D35 D(11,6,7,8) -179.9796 -DE/DX = 0.0 ! ! D36 D(11,6,7,10) 0.1964 -DE/DX = 0.0 ! ! D37 D(6,7,8,3) 0.2279 -DE/DX = 0.0 ! ! D38 D(6,7,8,9) -179.507 -DE/DX = 0.0 ! ! D39 D(10,7,8,3) -179.9485 -DE/DX = 0.0 ! ! D40 D(10,7,8,9) 0.3165 -DE/DX = 0.0 ! ! D41 D(1,15,16,17) -179.4959 -DE/DX = 0.0 ! ! D42 D(1,15,16,25) 1.88 -DE/DX = 0.0 ! ! D43 D(20,15,16,17) -1.395 -DE/DX = 0.0 ! ! D44 D(20,15,16,25) 179.981 -DE/DX = 0.0 ! ! D45 D(1,15,20,19) 179.3546 -DE/DX = 0.0 ! ! D46 D(1,15,20,21) -1.5509 -DE/DX = 0.0 ! ! D47 D(16,15,20,19) 1.2196 -DE/DX = 0.0 ! ! D48 D(16,15,20,21) -179.686 -DE/DX = 0.0 ! ! D49 D(15,16,17,18) 0.899 -DE/DX = 0.0 ! ! D50 D(15,16,17,24) -179.2482 -DE/DX = 0.0 ! ! D51 D(25,16,17,18) 179.5293 -DE/DX = 0.0 ! ! D52 D(25,16,17,24) -0.618 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) -0.23 -DE/DX = 0.0 ! ! D54 D(16,17,18,23) 179.8013 -DE/DX = 0.0 ! ! D55 D(24,17,18,19) 179.918 -DE/DX = 0.0 ! ! D56 D(24,17,18,23) -0.0506 -DE/DX = 0.0 ! ! D57 D(17,18,19,20) 0.0543 -DE/DX = 0.0 ! ! D58 D(17,18,19,22) -179.5437 -DE/DX = 0.0 ! ! D59 D(23,18,19,20) -179.9771 -DE/DX = 0.0 ! ! D60 D(23,18,19,22) 0.425 -DE/DX = 0.0 ! ! D61 D(18,19,20,15) -0.5499 -DE/DX = 0.0 ! ! D62 D(18,19,20,21) -179.6436 -DE/DX = 0.0 ! ! D63 D(22,19,20,15) 179.0504 -DE/DX = 0.0 ! ! D64 D(22,19,20,21) -0.0433 -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 0.322523D+01 0.819772D+01 0.273447D+02 x -0.290352D+00 -0.738001D+00 -0.246171D+01 y -0.103516D+00 -0.263112D+00 -0.877648D+00 z 0.321047D+01 0.816020D+01 0.272195D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.249006D+03 0.368990D+02 0.410556D+02 aniso 0.199158D+03 0.295122D+02 0.328368D+02 xx 0.261024D+03 0.386798D+02 0.430371D+02 yx -0.507222D+02 -0.751626D+01 -0.836297D+01 yy 0.211605D+03 0.313567D+02 0.348890D+02 zx 0.800544D+02 0.118628D+02 0.131992D+02 zy -0.560902D+02 -0.831171D+01 -0.924803D+01 zz 0.274390D+03 0.406604D+02 0.452408D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.15450827 0.13460558 0.23861511 6 0.21473939 0.13228846 3.01621874 6 2.28805059 0.09620370 4.64017103 6 4.87945842 -0.17516120 3.88878720 6 6.75956121 -0.15188654 5.69184098 6 6.14142816 0.11095467 8.26481718 6 3.62472062 0.36387760 9.06197608 6 1.71919971 0.36231083 7.28320923 1 -0.23777388 0.57076344 7.85949796 1 3.18824259 0.56341208 11.05362195 1 7.64487879 0.11097489 9.66116222 1 8.71997536 -0.35281211 5.13091651 1 5.35112684 -0.41966747 1.91664738 1 -1.60631540 0.33944133 3.95710642 6 -0.66589291 2.89531082 -0.40748781 6 1.26675166 4.70792779 -0.26543234 6 0.74977306 7.22184147 -0.84555082 6 -1.69617233 7.94641949 -1.53355818 6 -3.62847268 6.14853345 -1.65018574 6 -3.12392769 3.62778564 -1.07894207 1 -4.62198663 2.22840290 -1.17986140 1 -5.52571131 6.70516427 -2.19757768 1 -2.09553820 9.90927159 -1.97911523 1 2.25293811 8.61494100 -0.75647360 1 3.17164010 4.15091131 0.25381326 35 2.50009941 -1.37987481 -1.91597897 1 -1.82931057 -0.98808121 -0.18427559 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.322523D+01 0.819772D+01 0.273447D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.322523D+01 0.819772D+01 0.273447D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.249006D+03 0.368990D+02 0.410556D+02 aniso 0.199158D+03 0.295122D+02 0.328368D+02 xx 0.275649D+03 0.408469D+02 0.454483D+02 yx -0.528759D+02 -0.783540D+01 -0.871806D+01 yy 0.208211D+03 0.308537D+02 0.343293D+02 zx 0.817685D+02 0.121168D+02 0.134818D+02 zy -0.495196D+02 -0.733805D+01 -0.816469D+01 zz 0.263160D+03 0.389963D+02 0.433892D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\C14H12Br1(1+)\BESSELMAN\09- Sep-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq\\C14H12Br(+1) cis/trans-stilbene bromonium opened cation (H 2O solvent)\\1,1\C,-0.0929007617,0.0672591021,0.1206171697\C,-0.030618 1392,0.0185748402,1.6012843706\C,0.9847385293,-0.0296810076,2.55486706 54\C,2.3864861318,-0.162430931,2.2779158647\C,3.2914388264,-0.18218521 54,3.3176449922\C,2.8428893615,-0.0863941149,4.6479891786\C,1.47834434 38,0.0357670738,4.9522980557\C,0.5588219433,0.0666097287,3.9245199786\ H,-0.5001714837,0.1685728241,4.1383944576\H,1.1532748028,0.107809313,5 .9840024265\H,3.5687289723,-0.1112514689,5.4551441618\H,4.351507815,-0 .2804308159,3.1121554558\H,2.7292071932,-0.2586171921,1.257399025\H,-1 .0353467897,0.1135538698,2.0136660668\C,-0.3337503134,1.538772705,-0.1 971938079\C,0.6766509904,2.4935794749,0.0004904549\C,0.4298989233,3.83 34476135,-0.2870209951\C,-0.8269616603,4.2302394368,-0.7536486721\C,-1 .8384041983,3.2827917727,-0.9376720693\C,-1.5977769668,1.9394692976,-0 .6555438688\H,-2.3814158448,1.2021920952,-0.8038376266\H,-2.8126511181 ,3.5879469326,-1.3069423931\H,-1.0177166769,5.2762733229,-0.9740356861 \H,1.2167978282,4.5675988188,-0.14482859\H,1.6562707354,2.1886925251,0 .3552924466\Br,1.4099553697,-0.6991954168,-0.9135843911\H,-0.954561871 1,-0.5180685905,-0.2009969543\\Version=ES64L-G16RevC.01\State=1-A\HF=- 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WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 1 hours 18 minutes 0.8 seconds. Elapsed time: 0 days 0 hours 6 minutes 31.7 seconds. File lengths (MBytes): RWF= 331 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 9 07:58:35 2020.