Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273170/Gau-424817.inp" -scrdir="/scratch/webmo-1704971/273170/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 424818. 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). 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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 22-Aug-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq ------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; --------------- C10H10Cl2 trans --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 Cl 2 B8 3 A7 1 D6 0 Cl 2 B9 3 A8 1 D7 0 H 1 B10 3 A9 2 D8 0 C 1 B11 3 A10 2 D9 0 C 12 B12 1 A11 3 D10 0 C 13 B13 12 A12 1 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 14 A18 13 D17 0 H 14 B20 13 A19 12 D18 0 H 13 B21 12 A20 1 D19 0 Variables: B1 2.94704 B2 2.1409 B3 1.52538 B4 1.09236 B5 1.09163 B6 1.09235 B7 1.09133 B8 1.73807 B9 1.74882 B10 1.08615 B11 1.41673 B12 1.42001 B13 1.38047 B14 1.39669 B15 1.39355 B16 1.38446 B17 1.08101 B18 1.08364 B19 1.08314 B20 1.08358 B21 1.08413 A1 29.28056 A2 110.35427 A3 109.70717 A4 111.32325 A5 110.57605 A6 106.60613 A7 116.29265 A8 122.54563 A9 115.01196 A10 126.91617 A11 118.86857 A12 121.38048 A13 120.213 A14 119.60005 A15 120.67148 A16 119.20885 A17 119.82526 A18 120.19972 A19 119.81952 A20 118.67654 D1 123.47711 D2 177.51915 D3 -62.94172 D4 57.30381 D5 -118.42777 D6 77.79344 D7 -70.71727 D8 77.30464 D9 -87.94042 D10 172.78194 D11 176.29434 D12 1.08404 D13 -0.11001 D14 -0.40005 D15 -179.93472 D16 179.51724 D17 179.52993 D18 -179.48563 D19 -3.08411 Add virtual bond connecting atoms C3 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.504 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0861 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4167 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1409 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.7381 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.7488 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5254 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0924 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0916 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.42 calculate D2E/DX2 analytically ! ! R13 R(12,17) 1.4181 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.3805 calculate D2E/DX2 analytically ! ! R15 R(13,22) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.3967 calculate D2E/DX2 analytically ! ! R17 R(14,21) 1.0836 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3935 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.0831 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3845 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0836 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.081 calculate D2E/DX2 analytically ! ! A1 A(3,1,11) 115.012 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 126.9162 calculate D2E/DX2 analytically ! ! A3 A(11,1,12) 116.5313 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 116.2926 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 122.5456 calculate D2E/DX2 analytically ! ! A6 A(9,2,10) 113.9639 calculate D2E/DX2 analytically ! ! A7 A(1,3,2) 106.5971 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 113.3447 calculate D2E/DX2 analytically ! ! A9 A(1,3,8) 110.8275 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.3543 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 106.6061 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 108.8875 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.7072 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 111.3232 calculate D2E/DX2 analytically ! ! A15 A(3,4,7) 110.5761 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 108.044 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 108.9679 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 108.1493 calculate D2E/DX2 analytically ! ! A19 A(1,12,13) 118.8686 calculate D2E/DX2 analytically ! ! A20 A(1,12,17) 123.8319 calculate D2E/DX2 analytically ! ! A21 A(13,12,17) 117.2595 calculate D2E/DX2 analytically ! ! A22 A(12,13,14) 121.3805 calculate D2E/DX2 analytically ! ! A23 A(12,13,22) 118.6765 calculate D2E/DX2 analytically ! ! A24 A(14,13,22) 119.9401 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 120.213 calculate D2E/DX2 analytically ! ! A26 A(13,14,21) 119.8195 calculate D2E/DX2 analytically ! ! A27 A(15,14,21) 119.965 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 119.6 calculate D2E/DX2 analytically ! ! A29 A(14,15,20) 120.1997 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 120.1993 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.6715 calculate D2E/DX2 analytically ! ! A32 A(15,16,19) 119.8253 calculate D2E/DX2 analytically ! ! A33 A(17,16,19) 119.5032 calculate D2E/DX2 analytically ! ! A34 A(12,17,16) 120.8605 calculate D2E/DX2 analytically ! ! A35 A(12,17,18) 119.9306 calculate D2E/DX2 analytically ! ! A36 A(16,17,18) 119.2089 calculate D2E/DX2 analytically ! ! D1 D(11,1,3,2) 77.3046 calculate D2E/DX2 analytically ! ! D2 D(11,1,3,4) -44.2927 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,8) -167.0722 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,2) -87.9404 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,4) 150.4622 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,8) 27.6827 calculate D2E/DX2 analytically ! ! D7 D(3,1,12,13) 172.7819 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,17) -9.5834 calculate D2E/DX2 analytically ! ! D9 D(11,1,12,13) 7.7314 calculate D2E/DX2 analytically ! ! D10 D(11,1,12,17) -174.634 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,1) 77.7934 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,4) -158.7295 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,8) -40.6343 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,1) -70.7173 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,4) 52.7598 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,8) 170.855 calculate D2E/DX2 analytically ! ! D17 D(1,3,4,5) -63.0124 calculate D2E/DX2 analytically ! ! D18 D(1,3,4,6) 56.5267 calculate D2E/DX2 analytically ! ! D19 D(1,3,4,7) 176.7722 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 177.5192 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,6) -62.9417 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,7) 57.3038 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) 60.8333 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,6) -179.6276 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,7) -59.382 calculate D2E/DX2 analytically ! ! D26 D(1,12,13,14) 176.2943 calculate D2E/DX2 analytically ! ! D27 D(1,12,13,22) -3.0841 calculate D2E/DX2 analytically ! ! D28 D(17,12,13,14) -1.4954 calculate D2E/DX2 analytically ! ! D29 D(17,12,13,22) 179.1262 calculate D2E/DX2 analytically ! ! D30 D(1,12,17,16) -176.6918 calculate D2E/DX2 analytically ! ! D31 D(1,12,17,18) 3.1843 calculate D2E/DX2 analytically ! ! D32 D(13,12,17,16) 0.978 calculate D2E/DX2 analytically ! ! D33 D(13,12,17,18) -179.146 calculate D2E/DX2 analytically ! ! D34 D(12,13,14,15) 1.084 calculate D2E/DX2 analytically ! ! D35 D(12,13,14,21) -179.4856 calculate D2E/DX2 analytically ! ! D36 D(22,13,14,15) -179.5453 calculate D2E/DX2 analytically ! ! D37 D(22,13,14,21) -0.1149 calculate D2E/DX2 analytically ! ! D38 D(13,14,15,16) -0.11 calculate D2E/DX2 analytically ! ! D39 D(13,14,15,20) 179.5299 calculate D2E/DX2 analytically ! ! D40 D(21,14,15,16) -179.5395 calculate D2E/DX2 analytically ! ! D41 D(21,14,15,20) 0.1004 calculate D2E/DX2 analytically ! ! D42 D(14,15,16,17) -0.4 calculate D2E/DX2 analytically ! ! D43 D(14,15,16,19) 179.5172 calculate D2E/DX2 analytically ! ! D44 D(20,15,16,17) 179.96 calculate D2E/DX2 analytically ! ! D45 D(20,15,16,19) -0.1227 calculate D2E/DX2 analytically ! ! D46 D(15,16,17,12) -0.0578 calculate D2E/DX2 analytically ! ! D47 D(15,16,17,18) -179.9347 calculate D2E/DX2 analytically ! ! D48 D(19,16,17,12) -179.9754 calculate D2E/DX2 analytically ! ! D49 D(19,16,17,18) 0.1477 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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= 117 maximum allowed number of steps= 132. Search for a saddle point of order 1. 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 2.947040 3 6 0 1.047087 0.000000 1.079668 4 6 0 1.994658 1.192885 1.002716 5 1 0 2.555049 1.158321 0.065695 6 1 0 1.447685 2.137043 1.034950 7 1 0 2.698410 1.178660 1.838040 8 1 0 1.633879 -0.919704 1.051121 9 17 0 -0.663920 -1.523026 3.457425 10 17 0 -0.884762 1.391488 3.529553 11 1 0 -0.474995 0.960223 -0.179065 12 6 0 -0.621649 -1.131965 -0.582520 13 6 0 -1.702144 -0.933598 -1.482307 14 6 0 -2.296000 -1.993762 -2.137350 15 6 0 -1.854228 -3.298603 -1.907209 16 6 0 -0.808618 -3.523829 -1.013931 17 6 0 -0.198856 -2.467118 -0.359491 18 1 0 0.610843 -2.668814 0.327743 19 1 0 -0.468166 -4.535419 -0.826706 20 1 0 -2.325374 -4.130957 -2.415532 21 1 0 -3.113533 -1.812530 -2.825060 22 1 0 -2.053471 0.076745 -1.658698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.947040 0.000000 3 C 1.504020 2.140904 0.000000 4 C 2.531220 3.030187 1.525381 0.000000 5 H 2.806118 4.021459 2.154947 1.092356 0.000000 6 H 2.780983 3.212294 2.174726 1.091628 1.767373 7 H 3.471173 3.146512 2.165925 1.092353 1.778250 8 H 2.149482 2.666444 1.091327 2.143721 2.477460 9 Cl 3.835907 1.738071 3.301648 4.524357 5.390289 10 Cl 3.895740 1.748818 3.416171 3.836067 4.887227 11 H 1.086146 3.304570 2.196172 2.747712 3.046362 12 C 1.416730 3.758403 2.613216 3.842261 3.969510 13 C 2.442567 4.836116 3.872156 4.935951 4.989602 14 C 3.716850 5.924334 5.049805 6.198749 6.190454 15 C 4.237498 6.154891 5.312236 6.592045 6.572538 16 C 3.754902 5.362884 4.499352 5.845734 5.865354 17 C 2.501089 4.130298 3.116123 4.479145 4.572591 18 H 2.757374 3.788986 2.806826 4.157314 4.300648 19 H 4.633859 5.918645 5.147842 6.498135 6.508063 20 H 5.320429 7.157468 6.376106 7.660966 7.612587 21 H 4.578244 6.804153 5.986897 7.055353 7.022482 22 H 2.640817 5.043358 4.137391 4.971543 5.038035 6 7 8 9 10 6 H 0.000000 7 H 1.768548 0.000000 8 H 3.062455 2.481048 0.000000 9 Cl 4.870664 4.607252 3.381445 0.000000 10 Cl 3.495598 3.968077 4.222297 2.923760 0.000000 11 H 2.560359 3.766553 3.081368 4.407525 3.756028 12 C 4.193420 4.713904 2.793071 4.059048 4.831791 13 C 5.068219 5.903491 4.188974 5.081956 5.585059 14 C 6.414221 7.128262 5.173384 5.846947 6.750209 15 C 7.007509 7.402654 5.155363 5.774842 7.245358 16 C 6.429175 6.522758 4.124524 4.900731 6.693981 17 C 5.084670 5.149270 2.782667 3.959348 5.521230 18 H 4.929170 4.630549 2.151573 3.568299 5.382795 19 H 7.187350 7.055407 4.584563 5.240859 7.367413 20 H 8.088859 8.457145 6.164861 6.637270 8.241165 21 H 7.162648 8.029346 6.193532 6.749372 7.457497 22 H 4.874286 6.001813 4.683223 5.537583 5.478356 11 12 13 14 15 11 H 0.000000 12 C 2.135775 0.000000 13 C 2.605934 1.420012 0.000000 14 C 3.984592 2.442057 1.380469 0.000000 15 C 4.798580 2.822830 2.407679 1.396688 0.000000 16 C 4.573295 2.437639 2.779759 2.411531 1.393547 17 C 3.443178 1.418143 2.423277 2.789778 2.413929 18 H 3.821755 2.170143 3.411329 3.870674 3.386476 19 H 5.533675 3.415652 3.863369 3.393933 2.149038 20 H 5.860529 3.905965 3.388573 2.155423 1.083136 21 H 4.653100 3.420766 2.137177 1.083582 2.153303 22 H 2.336971 2.160845 1.084130 2.138908 3.390344 16 17 18 19 20 16 C 0.000000 17 C 1.384463 0.000000 18 H 2.132137 1.081011 0.000000 19 H 1.083640 2.137448 2.445654 0.000000 20 H 2.152589 3.393780 4.276072 2.477333 0.000000 21 H 3.394314 3.873352 4.954227 4.290164 2.482743 22 H 3.863873 3.405697 4.310755 4.947469 4.283863 21 22 21 H 0.000000 22 H 2.460385 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.242848 1.330026 0.088864 2 6 0 2.157344 -0.351571 -0.221551 3 6 0 0.871287 1.213374 -0.914715 4 6 0 1.659492 2.506703 -1.095876 5 1 0 1.003513 3.285546 -1.491271 6 1 0 2.068363 2.858622 -0.146861 7 1 0 2.490017 2.356210 -1.789284 8 1 0 0.487435 0.894691 -1.885330 9 17 0 1.609074 -1.977638 -0.497589 10 17 0 3.178030 -0.175703 1.187575 11 1 0 0.018671 1.847583 1.007262 12 6 0 -1.462465 0.609171 0.093967 13 6 0 -2.331430 0.739861 1.209428 14 6 0 -3.565455 0.121645 1.235629 15 6 0 -3.977251 -0.671288 0.162121 16 6 0 -3.135783 -0.832858 -0.936878 17 6 0 -1.900531 -0.209020 -0.978316 18 1 0 -1.267185 -0.349809 -1.842975 19 1 0 -3.448317 -1.453582 -1.768322 20 1 0 -4.942348 -1.162400 0.186227 21 1 0 -4.211897 0.245288 2.096428 22 1 0 -2.013179 1.348383 2.048329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0559719 0.3674695 0.3322244 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 797.7636929547 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.66D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. EnCoef did 5 forward-backward iterations EnCoef did 7 forward-backward iterations SCF Done: E(RB3LYP) = -1307.49599944 A.U. after 19 cycles NFock= 19 Conv=0.59D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 400 NBasis= 400 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 400 NOA= 52 NOB= 52 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.18865030D+03 **** Warning!!: The smallest alpha delta epsilon is 0.72009905D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3254455372. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 2.62D-14 1.45D-09 XBig12= 2.31D-01 1.75D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.62D-14 1.45D-09 XBig12= 5.69D-02 8.14D-02. 63 vectors produced by pass 2 Test12= 2.62D-14 1.45D-09 XBig12= 9.97D-04 6.98D-03. 63 vectors produced by pass 3 Test12= 2.62D-14 1.45D-09 XBig12= 7.22D-06 4.27D-04. 63 vectors produced by pass 4 Test12= 2.62D-14 1.45D-09 XBig12= 2.83D-08 2.10D-05. 60 vectors produced by pass 5 Test12= 2.62D-14 1.45D-09 XBig12= 8.10D-11 1.23D-06. 23 vectors produced by pass 6 Test12= 2.62D-14 1.45D-09 XBig12= 1.37D-13 4.00D-08. 1 vectors produced by pass 7 Test12= 2.62D-14 1.45D-09 XBig12= 8.62D-17 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 399 with 69 vectors. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.57947-101.57866 -10.30800 -10.22711 -10.19383 Alpha occ. eigenvalues -- -10.19311 -10.18279 -10.18248 -10.18196 -10.18138 Alpha occ. eigenvalues -- -10.18099 -10.17445 -9.49300 -9.49202 -7.25686 Alpha occ. eigenvalues -- -7.25598 -7.24919 -7.24807 -7.24714 -7.24626 Alpha occ. eigenvalues -- -0.91113 -0.87058 -0.84425 -0.80574 -0.76307 Alpha occ. eigenvalues -- -0.75784 -0.68338 -0.62655 -0.61054 -0.59407 Alpha occ. eigenvalues -- -0.56541 -0.52522 -0.47936 -0.46905 -0.45845 Alpha occ. eigenvalues -- -0.44784 -0.43917 -0.43287 -0.41150 -0.40159 Alpha occ. eigenvalues -- -0.39475 -0.38730 -0.38249 -0.36787 -0.35921 Alpha occ. eigenvalues -- -0.34380 -0.33982 -0.32410 -0.31236 -0.28080 Alpha occ. eigenvalues -- -0.26682 -0.18779 Alpha virt. eigenvalues -- -0.11578 -0.05442 -0.02057 -0.00314 -0.00050 Alpha virt. eigenvalues -- 0.00904 0.01264 0.02232 0.02469 0.03147 Alpha virt. eigenvalues -- 0.03328 0.03954 0.04731 0.05434 0.05987 Alpha virt. eigenvalues -- 0.06058 0.06728 0.07459 0.07823 0.08536 Alpha virt. eigenvalues -- 0.08887 0.09257 0.09927 0.09991 0.10503 Alpha virt. eigenvalues -- 0.11416 0.11725 0.12571 0.12930 0.13189 Alpha virt. eigenvalues -- 0.13442 0.13892 0.14045 0.14773 0.15236 Alpha virt. eigenvalues -- 0.15766 0.16319 0.16403 0.16642 0.17601 Alpha virt. eigenvalues -- 0.18281 0.19012 0.19150 0.19670 0.19880 Alpha virt. eigenvalues -- 0.19963 0.20451 0.20547 0.20671 0.21523 Alpha virt. eigenvalues -- 0.21961 0.22992 0.23391 0.23593 0.24020 Alpha virt. eigenvalues -- 0.24379 0.25244 0.25394 0.26169 0.27019 Alpha virt. eigenvalues -- 0.27160 0.27600 0.28262 0.29349 0.29715 Alpha virt. eigenvalues -- 0.31082 0.31607 0.31956 0.33463 0.34946 Alpha virt. eigenvalues -- 0.35968 0.37514 0.38435 0.40254 0.40989 Alpha virt. eigenvalues -- 0.42333 0.43094 0.43532 0.44320 0.44704 Alpha virt. eigenvalues -- 0.45154 0.45780 0.46454 0.47113 0.47970 Alpha virt. eigenvalues -- 0.48756 0.49210 0.49844 0.50561 0.50936 Alpha virt. eigenvalues -- 0.51531 0.51993 0.52555 0.53848 0.54016 Alpha virt. eigenvalues -- 0.54336 0.54481 0.55530 0.55847 0.56955 Alpha virt. eigenvalues -- 0.57522 0.58621 0.59774 0.60598 0.61045 Alpha virt. eigenvalues -- 0.62562 0.62911 0.63783 0.64057 0.64398 Alpha virt. eigenvalues -- 0.65216 0.65555 0.66142 0.67923 0.68216 Alpha virt. eigenvalues -- 0.69585 0.69731 0.70083 0.70672 0.71324 Alpha virt. eigenvalues -- 0.73076 0.73637 0.74688 0.75682 0.76737 Alpha virt. eigenvalues -- 0.76866 0.77717 0.78245 0.79559 0.79811 Alpha virt. eigenvalues -- 0.81248 0.81511 0.81852 0.82031 0.83304 Alpha virt. eigenvalues -- 0.84483 0.84931 0.85863 0.86715 0.88319 Alpha virt. eigenvalues -- 0.90163 0.90889 0.92123 0.93090 0.95419 Alpha virt. eigenvalues -- 0.97351 0.98980 1.01092 1.02888 1.05476 Alpha virt. eigenvalues -- 1.05714 1.08261 1.09706 1.10523 1.11624 Alpha virt. eigenvalues -- 1.13838 1.14942 1.16110 1.17722 1.19612 Alpha virt. eigenvalues -- 1.20421 1.22181 1.23345 1.23803 1.25060 Alpha virt. eigenvalues -- 1.28037 1.28555 1.29779 1.30812 1.31553 Alpha virt. eigenvalues -- 1.32638 1.33385 1.34065 1.35451 1.36360 Alpha virt. eigenvalues -- 1.39111 1.41126 1.43221 1.44642 1.45982 Alpha virt. eigenvalues -- 1.48228 1.49786 1.50012 1.52612 1.54257 Alpha virt. eigenvalues -- 1.57373 1.60098 1.61117 1.63086 1.67098 Alpha virt. eigenvalues -- 1.68411 1.76304 1.77589 1.78046 1.79504 Alpha virt. eigenvalues -- 1.86615 1.88367 1.90551 1.92994 1.97649 Alpha virt. eigenvalues -- 2.00989 2.04132 2.05425 2.10794 2.17418 Alpha virt. eigenvalues -- 2.20153 2.22106 2.24218 2.25411 2.25766 Alpha virt. eigenvalues -- 2.27952 2.29311 2.30895 2.32908 2.33524 Alpha virt. eigenvalues -- 2.34090 2.35347 2.36409 2.36941 2.37366 Alpha virt. eigenvalues -- 2.38004 2.39690 2.42640 2.44383 2.45523 Alpha virt. eigenvalues -- 2.48106 2.49114 2.51942 2.55686 2.57597 Alpha virt. eigenvalues -- 2.58024 2.59369 2.64530 2.65420 2.66397 Alpha virt. eigenvalues -- 2.66797 2.67640 2.70772 2.72921 2.73769 Alpha virt. eigenvalues -- 2.75187 2.75723 2.77202 2.77425 2.80065 Alpha virt. eigenvalues -- 2.80982 2.83030 2.83795 2.84306 2.87029 Alpha virt. eigenvalues -- 2.89357 2.92723 2.95527 2.96564 2.98487 Alpha virt. eigenvalues -- 3.03360 3.06330 3.09824 3.10841 3.11339 Alpha virt. eigenvalues -- 3.13048 3.14737 3.16215 3.17594 3.23056 Alpha virt. eigenvalues -- 3.24031 3.26448 3.27995 3.28592 3.29573 Alpha virt. eigenvalues -- 3.30800 3.31538 3.32563 3.34580 3.35695 Alpha virt. eigenvalues -- 3.36520 3.37605 3.39369 3.40575 3.42731 Alpha virt. eigenvalues -- 3.44377 3.45066 3.48003 3.49128 3.49337 Alpha virt. eigenvalues -- 3.51512 3.53103 3.54248 3.55990 3.57364 Alpha virt. eigenvalues -- 3.58735 3.58778 3.60649 3.61787 3.63455 Alpha virt. eigenvalues -- 3.65759 3.66055 3.68946 3.70700 3.71232 Alpha virt. eigenvalues -- 3.72655 3.75055 3.75119 3.76581 3.77433 Alpha virt. eigenvalues -- 3.82039 3.83882 3.86602 3.89339 3.91449 Alpha virt. eigenvalues -- 3.93911 3.94238 3.97007 4.00095 4.06180 Alpha virt. eigenvalues -- 4.10164 4.14460 4.22164 4.24115 4.24947 Alpha virt. eigenvalues -- 4.40862 4.50211 4.54322 4.59967 4.71344 Alpha virt. eigenvalues -- 4.79763 5.01579 5.27888 9.73603 9.79810 Alpha virt. eigenvalues -- 23.37973 23.66838 23.83961 23.93917 23.98030 Alpha virt. eigenvalues -- 24.01600 24.04312 24.08432 24.10307 24.16536 Alpha virt. eigenvalues -- 25.86287 25.87063 25.97994 26.08444 26.87653 Alpha virt. eigenvalues -- 27.27212 215.73729 215.79573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 15.069218 -0.590129 -2.823147 -0.217319 -0.010316 -0.012229 2 C -0.590129 6.312291 0.013984 0.021601 0.007753 -0.006103 3 C -2.823147 0.013984 7.292873 0.161267 -0.026392 -0.064650 4 C -0.217319 0.021601 0.161267 5.724185 0.415711 0.399521 5 H -0.010316 0.007753 -0.026392 0.415711 0.549477 -0.030764 6 H -0.012229 -0.006103 -0.064650 0.399521 -0.030764 0.550749 7 H 0.021704 0.014383 -0.060054 0.398016 -0.029708 -0.026635 8 H 0.086182 -0.028260 0.277485 -0.048981 -0.003194 0.007995 9 Cl 0.331243 0.149629 -0.249389 -0.086824 -0.000264 0.001146 10 Cl -0.047353 0.097249 -0.125864 0.020776 -0.001246 0.007142 11 H 0.428657 0.008151 -0.102539 -0.002501 0.000427 0.006183 12 C -5.870590 0.349899 0.947145 -0.238381 -0.015733 0.036886 13 C 0.388343 -0.014201 -0.169370 0.107168 -0.004051 0.004901 14 C -0.259705 0.016586 -0.188415 -0.050765 0.000269 0.001447 15 C -0.302123 0.000362 0.145804 0.016330 -0.000363 -0.000073 16 C 1.113939 -0.040739 -0.348433 -0.027359 0.002062 -0.000553 17 C -0.806269 0.009186 0.745651 -0.031030 0.002025 -0.006023 18 H 0.013092 -0.000669 -0.032299 -0.004632 0.000008 0.000034 19 H -0.008651 0.000032 0.001135 0.000031 0.000000 0.000000 20 H 0.002043 -0.000038 0.000137 0.000005 -0.000000 0.000000 21 H 0.002138 -0.000002 0.000142 -0.000020 -0.000000 0.000000 22 H 0.010981 0.000581 -0.004702 0.001495 0.000003 0.000004 7 8 9 10 11 12 1 C 0.021704 0.086182 0.331243 -0.047353 0.428657 -5.870590 2 C 0.014383 -0.028260 0.149629 0.097249 0.008151 0.349899 3 C -0.060054 0.277485 -0.249389 -0.125864 -0.102539 0.947145 4 C 0.398016 -0.048981 -0.086824 0.020776 -0.002501 -0.238381 5 H -0.029708 -0.003194 -0.000264 -0.001246 0.000427 -0.015733 6 H -0.026635 0.007995 0.001146 0.007142 0.006183 0.036886 7 H 0.555480 -0.005406 -0.000281 -0.000822 -0.000286 0.005117 8 H -0.005406 0.600731 0.014313 0.004664 0.008244 -0.014599 9 Cl -0.000281 0.014313 16.762900 0.025576 -0.000737 0.043102 10 Cl -0.000822 0.004664 0.025576 16.883629 0.002504 0.163484 11 H -0.000286 0.008244 -0.000737 0.002504 0.582660 -0.081894 12 C 0.005117 -0.014599 0.043102 0.163484 -0.081894 12.380675 13 C 0.002729 0.012553 0.010899 -0.005537 0.065090 -1.612336 14 C 0.000091 0.008122 0.009213 0.005788 0.024763 1.011844 15 C 0.000007 -0.003327 -0.019587 -0.000357 0.002850 -0.833502 16 C -0.001172 0.007406 -0.014955 0.002453 -0.011183 -0.301351 17 C -0.005376 -0.014484 -0.077511 -0.015099 -0.024452 -0.734418 18 H 0.000081 0.004499 0.005881 0.000240 -0.000162 -0.048229 19 H 0.000000 0.000039 -0.000095 -0.000003 0.000031 0.039238 20 H -0.000000 -0.000001 0.000006 0.000001 -0.000004 -0.004700 21 H 0.000000 0.000000 0.000004 0.000001 -0.000067 0.014164 22 H 0.000001 0.000054 -0.000243 -0.000087 0.007935 -0.124559 13 14 15 16 17 18 1 C 0.388343 -0.259705 -0.302123 1.113939 -0.806269 0.013092 2 C -0.014201 0.016586 0.000362 -0.040739 0.009186 -0.000669 3 C -0.169370 -0.188415 0.145804 -0.348433 0.745651 -0.032299 4 C 0.107168 -0.050765 0.016330 -0.027359 -0.031030 -0.004632 5 H -0.004051 0.000269 -0.000363 0.002062 0.002025 0.000008 6 H 0.004901 0.001447 -0.000073 -0.000553 -0.006023 0.000034 7 H 0.002729 0.000091 0.000007 -0.001172 -0.005376 0.000081 8 H 0.012553 0.008122 -0.003327 0.007406 -0.014484 0.004499 9 Cl 0.010899 0.009213 -0.019587 -0.014955 -0.077511 0.005881 10 Cl -0.005537 0.005788 -0.000357 0.002453 -0.015099 0.000240 11 H 0.065090 0.024763 0.002850 -0.011183 -0.024452 -0.000162 12 C -1.612336 1.011844 -0.833502 -0.301351 -0.734418 -0.048229 13 C 10.055855 -1.106337 0.681067 -1.614791 -1.229038 0.034539 14 C -1.106337 6.383276 -0.031764 0.845395 -0.734167 -0.005600 15 C 0.681067 -0.031764 5.667768 -0.285322 0.653772 0.021031 16 C -1.614791 0.845395 -0.285322 7.638336 -0.815333 -0.075006 17 C -1.229038 -0.734167 0.653772 -0.815333 9.113481 0.420104 18 H 0.034539 -0.005600 0.021031 -0.075006 0.420104 0.589851 19 H -0.011952 0.026245 -0.077970 0.398155 -0.030550 -0.006229 20 H 0.033664 -0.080547 0.433157 -0.081337 0.034311 -0.000435 21 H -0.031088 0.401974 -0.064228 0.020215 -0.007445 0.000109 22 H 0.467425 -0.035678 0.030009 -0.012399 -0.003027 -0.000494 19 20 21 22 1 C -0.008651 0.002043 0.002138 0.010981 2 C 0.000032 -0.000038 -0.000002 0.000581 3 C 0.001135 0.000137 0.000142 -0.004702 4 C 0.000031 0.000005 -0.000020 0.001495 5 H 0.000000 -0.000000 -0.000000 0.000003 6 H 0.000000 0.000000 0.000000 0.000004 7 H 0.000000 -0.000000 0.000000 0.000001 8 H 0.000039 -0.000001 0.000000 0.000054 9 Cl -0.000095 0.000006 0.000004 -0.000243 10 Cl -0.000003 0.000001 0.000001 -0.000087 11 H 0.000031 -0.000004 -0.000067 0.007935 12 C 0.039238 -0.004700 0.014164 -0.124559 13 C -0.011952 0.033664 -0.031088 0.467425 14 C 0.026245 -0.080547 0.401974 -0.035678 15 C -0.077970 0.433157 -0.064228 0.030009 16 C 0.398155 -0.081337 0.020215 -0.012399 17 C -0.030550 0.034311 -0.007445 -0.003027 18 H -0.006229 -0.000435 0.000109 -0.000494 19 H 0.591210 -0.005573 -0.000423 0.000100 20 H -0.005573 0.588621 -0.005497 -0.000407 21 H -0.000423 -0.005497 0.591545 -0.006875 22 H 0.000100 -0.000407 -0.006875 0.585307 Mulliken charges: 1 1 C -0.519710 2 C -0.321546 3 C 0.609633 4 C -0.558294 5 H 0.144297 6 H 0.131024 7 H 0.132131 8 H 0.085964 9 Cl 0.095973 10 Cl -0.017138 11 H 0.086332 12 C 0.888740 13 C -0.065531 14 C -0.242033 15 C -0.033540 16 C -0.398028 17 C -0.444309 18 H 0.084285 19 H 0.085229 20 H 0.086594 21 H 0.085352 22 H 0.084576 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.433378 2 C -0.321546 3 C 0.695598 4 C -0.150842 9 Cl 0.095973 10 Cl -0.017138 12 C 0.888740 13 C 0.019044 14 C -0.156681 15 C 0.053054 16 C -0.312799 17 C -0.360024 APT charges: 1 1 C -0.325221 2 C -0.737751 3 C 0.194725 4 C -1.418127 5 H 0.475917 6 H 0.342608 7 H 0.500240 8 H 0.302247 9 Cl 0.272315 10 Cl 0.319384 11 H 0.309558 12 C -0.509721 13 C -0.530955 14 C -0.374098 15 C -0.410214 16 C -0.460108 17 C -0.715318 18 H 0.187767 19 H 0.586827 20 H 0.882866 21 H 0.757477 22 H 0.349583 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015663 2 C -0.737751 3 C 0.496971 4 C -0.099362 9 Cl 0.272315 10 Cl 0.319384 12 C -0.509721 13 C -0.181372 14 C 0.383380 15 C 0.472652 16 C 0.126719 17 C -0.527551 Electronic spatial extent (au): = 3403.8364 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2877 Y= 0.9109 Z= -0.2915 Tot= 1.6041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.9898 YY= -85.0287 ZZ= -81.9418 XY= 4.4660 XZ= -1.1428 YZ= 2.4533 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0030 YY= -1.0420 ZZ= 2.0450 XY= 4.4660 XZ= -1.1428 YZ= 2.4533 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6349 YYY= -9.4233 ZZZ= 3.3121 XYY= 12.5730 XXY= -16.3918 XXZ= 13.3199 XZZ= 1.7018 YZZ= 0.9701 YYZ= -3.0397 XYZ= -7.2293 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3082.4866 YYYY= -906.2230 ZZZZ= -533.9716 XXXY= 63.2740 XXXZ= -8.1868 YYYX= -8.7177 YYYZ= 10.7236 ZZZX= 11.4423 ZZZY= 15.9271 XXYY= -695.4318 XXZZ= -593.5604 YYZZ= -236.9348 XXYZ= 23.3318 YYXZ= 6.6597 ZZXY= -0.4156 N-N= 7.977636929547D+02 E-N=-4.680372704716D+03 KE= 1.303253354901D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 718.298 -95.736 291.202 -25.939 33.826 240.750 Calling FoFJK, ICntrl= 100127 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 0.028885651 0.006105270 0.063447723 2 6 0.039997868 0.000371046 -0.009801257 3 6 -0.034704252 0.005521665 -0.065273904 4 6 -0.011764163 0.000374605 0.019676019 5 1 -0.000437557 -0.002542600 0.000634752 6 1 0.000549606 0.001009375 -0.000504283 7 1 0.000602219 0.001139229 -0.000200772 8 1 -0.009019684 -0.003055889 0.017511327 9 17 -0.007009270 0.002634618 -0.007955615 10 17 -0.005682251 -0.004112136 -0.009706744 11 1 0.002567121 0.001028714 -0.003107699 12 6 -0.005250663 -0.009689426 -0.005545018 13 6 0.004325547 0.000462045 0.002551505 14 6 -0.000591880 -0.003413426 0.000011760 15 6 -0.001249147 0.001185484 -0.000950512 16 6 0.000137495 0.000385908 0.000746141 17 6 -0.002073642 0.002640677 -0.001646365 18 1 0.000548776 0.000006863 0.000472720 19 1 0.000004560 -0.000120541 -0.000008387 20 1 0.000092949 0.000011091 -0.000155035 21 1 -0.000091864 -0.000086336 -0.000050352 22 1 0.000162581 0.000143762 -0.000146002 ------------------------------------------------------------------- Cartesian Forces: Max 0.065273904 RMS 0.014307857 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059050532 RMS 0.008129758 Search for a saddle point. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07468 0.00177 0.00291 0.00547 0.00961 Eigenvalues --- 0.01414 0.01482 0.01620 0.01659 0.01714 Eigenvalues --- 0.02230 0.02241 0.02420 0.02439 0.02557 Eigenvalues --- 0.02682 0.02788 0.03228 0.03716 0.04414 Eigenvalues --- 0.04496 0.06959 0.07680 0.10478 0.10929 Eigenvalues --- 0.11527 0.11782 0.11893 0.12376 0.12483 Eigenvalues --- 0.12767 0.14018 0.14556 0.15481 0.15501 Eigenvalues --- 0.17108 0.19154 0.19488 0.20166 0.22385 Eigenvalues --- 0.22677 0.23837 0.28876 0.28932 0.33205 Eigenvalues --- 0.33301 0.33616 0.34003 0.34310 0.35106 Eigenvalues --- 0.35321 0.35555 0.35699 0.35801 0.36545 Eigenvalues --- 0.40409 0.43278 0.44079 0.46069 0.50504 Eigenvectors required to have negative eigenvalues: R4 R1 A10 A7 A6 1 0.95418 -0.14749 -0.12303 0.09615 -0.08047 D2 D20 D22 A5 D21 1 0.06000 -0.05690 -0.05461 0.05376 -0.05291 RFO step: Lambda0=6.776806000D-03 Lambda=-4.61781652D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.08178130 RMS(Int)= 0.00454056 Iteration 2 RMS(Cart)= 0.00596020 RMS(Int)= 0.00207201 Iteration 3 RMS(Cart)= 0.00003379 RMS(Int)= 0.00207190 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00207190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84219 -0.05905 0.00000 -0.20667 -0.20667 2.63552 R2 2.05252 0.00030 0.00000 0.00304 0.00304 2.05556 R3 2.67723 0.01046 0.00000 0.03816 0.03816 2.71539 R4 4.04572 -0.03731 0.00000 0.11636 0.11636 4.16209 R5 3.28448 -0.00197 0.00000 0.02096 0.02096 3.30544 R6 3.30479 -0.00363 0.00000 0.02138 0.02138 3.32617 R7 2.88255 -0.00787 0.00000 -0.02095 -0.02095 2.86161 R8 2.06231 -0.00273 0.00000 -0.00416 -0.00416 2.05815 R9 2.06425 -0.00069 0.00000 0.00078 0.00078 2.06504 R10 2.06288 0.00058 0.00000 0.00110 0.00110 2.06397 R11 2.06425 0.00022 0.00000 -0.00115 -0.00115 2.06309 R12 2.68343 -0.00325 0.00000 -0.01567 -0.01567 2.66777 R13 2.67990 -0.00273 0.00000 -0.01248 -0.01248 2.66742 R14 2.60871 0.00244 0.00000 0.00718 0.00718 2.61589 R15 2.04871 0.00010 0.00000 0.00034 0.00034 2.04905 R16 2.63936 -0.00215 0.00000 -0.00602 -0.00602 2.63334 R17 2.04767 0.00009 0.00000 -0.00008 -0.00008 2.04759 R18 2.63342 0.00018 0.00000 -0.00035 -0.00035 2.63307 R19 2.04683 0.00002 0.00000 0.00020 0.00020 2.04703 R20 2.61626 0.00005 0.00000 0.00186 0.00186 2.61811 R21 2.04778 0.00011 0.00000 -0.00003 -0.00003 2.04775 R22 2.04281 0.00071 0.00000 0.00137 0.00137 2.04418 A1 2.00734 0.00080 0.00000 0.02142 0.02129 2.02863 A2 2.21511 -0.00073 0.00000 0.00787 0.00769 2.22279 A3 2.03385 0.00027 0.00000 -0.02183 -0.02206 2.01179 A4 2.02969 -0.00552 0.00000 -0.03686 -0.04550 1.98419 A5 2.13882 -0.01058 0.00000 -0.06124 -0.06957 2.06925 A6 1.98905 0.00473 0.00000 -0.01565 -0.02724 1.96181 A7 1.86047 -0.00731 0.00000 -0.04021 -0.03714 1.82333 A8 1.97824 0.01384 0.00000 0.08292 0.07840 2.05664 A9 1.93430 0.00081 0.00000 0.04570 0.03977 1.97408 A10 1.92605 -0.00988 0.00000 -0.08046 -0.07868 1.84736 A11 1.86063 -0.00422 0.00000 -0.06117 -0.06024 1.80038 A12 1.90045 0.00526 0.00000 0.04119 0.03375 1.93420 A13 1.91475 -0.00393 0.00000 -0.00301 -0.00301 1.91174 A14 1.94296 0.00193 0.00000 0.00472 0.00471 1.94767 A15 1.92992 0.00210 0.00000 0.00489 0.00488 1.93480 A16 1.88572 0.00093 0.00000 0.00028 0.00029 1.88601 A17 1.90185 0.00019 0.00000 -0.00502 -0.00502 1.89683 A18 1.88756 -0.00121 0.00000 -0.00215 -0.00217 1.88539 A19 2.07465 0.00034 0.00000 -0.00204 -0.00204 2.07261 A20 2.16127 0.00015 0.00000 -0.00188 -0.00189 2.15939 A21 2.04657 -0.00049 0.00000 0.00412 0.00411 2.05068 A22 2.11849 0.00061 0.00000 0.00017 0.00017 2.11866 A23 2.07130 -0.00038 0.00000 0.00169 0.00169 2.07298 A24 2.09335 -0.00023 0.00000 -0.00184 -0.00184 2.09151 A25 2.09811 -0.00005 0.00000 -0.00194 -0.00194 2.09617 A26 2.09125 0.00013 0.00000 0.00046 0.00046 2.09171 A27 2.09378 -0.00008 0.00000 0.00149 0.00149 2.09528 A28 2.08741 -0.00105 0.00000 -0.00080 -0.00080 2.08661 A29 2.09788 0.00050 0.00000 0.00074 0.00074 2.09862 A30 2.09787 0.00055 0.00000 0.00007 0.00007 2.09794 A31 2.10611 0.00007 0.00000 -0.00175 -0.00175 2.10436 A32 2.09135 -0.00008 0.00000 0.00091 0.00091 2.09226 A33 2.08572 0.00001 0.00000 0.00084 0.00084 2.08656 A34 2.10941 0.00090 0.00000 0.00029 0.00029 2.10970 A35 2.09318 -0.00060 0.00000 0.00115 0.00115 2.09433 A36 2.08059 -0.00031 0.00000 -0.00144 -0.00144 2.07915 D1 1.34922 0.00225 0.00000 0.03804 0.03804 1.38726 D2 -0.77305 0.01114 0.00000 0.11541 0.11696 -0.65610 D3 -2.91596 -0.00647 0.00000 -0.03381 -0.03487 -2.95083 D4 -1.53485 0.00060 0.00000 0.00586 0.00553 -1.52932 D5 2.62606 0.00949 0.00000 0.08323 0.08445 2.71051 D6 0.48315 -0.00812 0.00000 -0.06599 -0.06737 0.41578 D7 3.01561 0.00127 0.00000 0.01760 0.01738 3.03300 D8 -0.16726 0.00146 0.00000 0.02353 0.02330 -0.14397 D9 0.13494 -0.00046 0.00000 -0.02060 -0.02037 0.11457 D10 -3.04794 -0.00027 0.00000 -0.01468 -0.01446 -3.06239 D11 1.35775 -0.01454 0.00000 -0.12262 -0.12096 1.23679 D12 -2.77035 -0.00823 0.00000 -0.09534 -0.09320 -2.86355 D13 -0.70920 -0.00971 0.00000 -0.12477 -0.12150 -0.83070 D14 -1.23425 0.00673 0.00000 0.11009 0.10704 -1.12721 D15 0.92083 0.01304 0.00000 0.13738 0.13480 1.05563 D16 2.98198 0.01157 0.00000 0.10794 0.10650 3.08848 D17 -1.09977 -0.00791 0.00000 -0.07653 -0.07819 -1.17797 D18 0.98658 -0.00810 0.00000 -0.07516 -0.07682 0.90975 D19 3.08526 -0.00695 0.00000 -0.07146 -0.07311 3.01215 D20 3.09829 -0.00087 0.00000 -0.02392 -0.02349 3.07481 D21 -1.09854 -0.00106 0.00000 -0.02255 -0.02211 -1.12065 D22 1.00014 0.00009 0.00000 -0.01885 -0.01840 0.98174 D23 1.06174 0.00677 0.00000 0.07167 0.07289 1.13463 D24 -3.13509 0.00658 0.00000 0.07305 0.07426 -3.06083 D25 -1.03641 0.00774 0.00000 0.07674 0.07797 -0.95844 D26 3.07692 0.00047 0.00000 0.00997 0.00997 3.08689 D27 -0.05383 0.00030 0.00000 0.00757 0.00757 -0.04625 D28 -0.02610 0.00029 0.00000 0.00456 0.00456 -0.02154 D29 3.12634 0.00012 0.00000 0.00216 0.00216 3.12850 D30 -3.08385 -0.00041 0.00000 -0.00860 -0.00860 -3.09246 D31 0.05558 -0.00022 0.00000 -0.00727 -0.00728 0.04830 D32 0.01707 -0.00021 0.00000 -0.00289 -0.00289 0.01418 D33 -3.12669 -0.00002 0.00000 -0.00156 -0.00157 -3.12825 D34 0.01892 -0.00022 0.00000 -0.00392 -0.00391 0.01501 D35 -3.13262 -0.00011 0.00000 -0.00158 -0.00158 -3.13419 D36 -3.13366 -0.00005 0.00000 -0.00147 -0.00147 -3.13512 D37 -0.00201 0.00006 0.00000 0.00087 0.00087 -0.00114 D38 -0.00192 0.00010 0.00000 0.00141 0.00141 -0.00051 D39 3.13339 0.00015 0.00000 0.00257 0.00257 3.13596 D40 -3.13356 -0.00002 0.00000 -0.00093 -0.00093 -3.13448 D41 0.00175 0.00003 0.00000 0.00024 0.00024 0.00199 D42 -0.00698 -0.00002 0.00000 0.00027 0.00026 -0.00672 D43 3.13317 -0.00000 0.00000 0.00054 0.00053 3.13370 D44 3.14089 -0.00007 0.00000 -0.00090 -0.00090 3.13999 D45 -0.00214 -0.00005 0.00000 -0.00063 -0.00064 -0.00278 D46 -0.00101 0.00009 0.00000 0.00062 0.00061 -0.00040 D47 -3.14045 -0.00010 0.00000 -0.00070 -0.00071 -3.14116 D48 -3.14116 0.00007 0.00000 0.00035 0.00034 -3.14082 D49 0.00258 -0.00012 0.00000 -0.00097 -0.00098 0.00160 Item Value Threshold Converged? Maximum Force 0.059051 0.000450 NO RMS Force 0.008130 0.000300 NO Maximum Displacement 0.412215 0.001800 NO RMS Displacement 0.083163 0.001200 NO Predicted change in Energy=-2.176289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064403 0.003617 0.011094 2 6 0 0.013874 -0.032705 2.896762 3 6 0 1.078181 0.004292 0.968861 4 6 0 1.995951 1.207413 1.026231 5 1 0 2.606539 1.244726 0.120726 6 1 0 1.431969 2.140357 1.093011 7 1 0 2.658107 1.150213 1.892360 8 1 0 1.651875 -0.921354 0.984649 9 17 0 -0.766689 -1.560108 3.239290 10 17 0 -0.990819 1.346084 3.329884 11 1 0 -0.419211 0.959468 -0.177790 12 6 0 -0.587799 -1.138647 -0.567361 13 6 0 -1.686978 -0.929356 -1.428151 14 6 0 -2.315068 -1.985573 -2.065419 15 6 0 -1.877734 -3.291137 -1.850727 16 6 0 -0.805437 -3.524307 -0.992085 17 6 0 -0.167910 -2.470001 -0.358477 18 1 0 0.662384 -2.677730 0.303046 19 1 0 -0.465739 -4.538065 -0.815633 20 1 0 -2.370909 -4.119811 -2.344171 21 1 0 -3.152403 -1.795602 -2.726354 22 1 0 -2.034694 0.084263 -1.593663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.886339 0.000000 3 C 1.394656 2.202481 0.000000 4 C 2.492089 2.994229 1.514296 0.000000 5 H 2.831046 4.007507 2.143335 1.092771 0.000000 6 H 2.757977 3.160175 2.168722 1.092208 1.768363 7 H 3.403108 3.065956 2.159202 1.091743 1.774903 8 H 2.079290 2.670004 1.089125 2.156795 2.519850 9 Cl 3.682010 1.749161 3.317490 4.493215 5.382490 10 Cl 3.732302 1.760131 3.414030 3.774499 4.821820 11 H 1.087755 3.259577 2.114084 2.710009 3.053791 12 C 1.436922 3.685820 2.538066 3.836574 4.044468 13 C 2.451367 4.733049 3.776701 4.914646 5.055684 14 C 3.732380 5.819012 4.967953 6.191796 6.279830 15 C 4.253666 6.060876 5.248558 6.596914 6.676030 16 C 3.769514 5.290150 4.454698 5.857520 5.968550 17 C 2.511840 4.070631 3.071920 4.485876 4.661158 18 H 2.762687 3.760863 2.794537 4.170820 4.381625 19 H 4.646655 5.857489 5.118702 6.516356 6.614856 20 H 5.336730 7.061092 6.315112 7.668664 7.721979 21 H 4.591149 6.689735 5.898481 7.043121 7.107381 22 H 2.643474 4.937027 4.032731 4.936741 5.082012 6 7 8 9 10 6 H 0.000000 7 H 1.767133 0.000000 8 H 3.071510 2.475446 0.000000 9 Cl 4.809787 4.570480 3.367620 0.000000 10 Cl 3.391810 3.926767 4.198242 2.916230 0.000000 11 H 2.536986 3.713730 3.029546 4.259747 3.574911 12 C 4.193825 4.671726 2.733513 3.834087 4.639487 13 C 5.050468 5.850655 4.119418 4.798936 5.319884 14 C 6.406189 7.087287 5.115868 5.542421 6.477875 15 C 7.008627 7.369542 5.110124 5.489913 7.009220 16 C 6.437548 6.493635 4.089159 4.665202 6.514176 17 C 5.091349 5.114547 2.741152 3.759038 5.370632 18 H 4.942698 4.600215 2.128035 3.451500 5.299614 19 H 7.200385 7.031938 4.561349 5.039960 7.216941 20 H 8.091095 8.426884 6.123232 6.348279 7.998473 21 H 7.148132 7.985761 6.133265 6.429308 7.156861 22 H 4.843913 5.942305 4.609745 5.260155 5.188756 11 12 13 14 15 11 H 0.000000 12 C 2.140625 0.000000 13 C 2.595823 1.411721 0.000000 14 C 3.978779 2.438220 1.384269 0.000000 15 C 4.795170 2.818541 2.406859 1.393503 0.000000 16 C 4.573454 2.432926 2.775074 2.408056 1.393361 17 C 3.443408 1.411539 2.413578 2.785428 2.413415 18 H 3.824952 2.165489 3.401963 3.867030 3.386325 19 H 5.534608 3.410657 3.858676 3.390752 2.149413 20 H 5.856741 3.901778 3.389080 2.153090 1.083241 21 H 4.642837 3.416143 2.140837 1.083538 2.151309 22 H 2.319583 2.154602 1.084309 2.141351 3.388812 16 17 18 19 20 16 C 0.000000 17 C 1.385446 0.000000 18 H 2.132733 1.081735 0.000000 19 H 1.083622 2.138828 2.446416 0.000000 20 H 2.152549 3.393827 4.276473 2.478112 0.000000 21 H 3.391808 3.868961 4.950557 4.288371 2.481682 22 H 3.859371 3.396297 4.301202 4.942962 4.283754 21 22 21 H 0.000000 22 H 2.462957 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109288 1.343258 0.110695 2 6 0 2.146485 -0.405560 -0.318349 3 6 0 0.885306 1.314849 -0.866567 4 6 0 1.821529 2.501583 -0.957358 5 1 0 1.266052 3.380286 -1.294217 6 1 0 2.269693 2.734998 0.010932 7 1 0 2.629395 2.306064 -1.665190 8 1 0 0.508971 1.042387 -1.851620 9 17 0 1.376328 -1.953744 -0.582070 10 17 0 3.034325 -0.348014 1.200365 11 1 0 0.167697 1.783736 1.065928 12 6 0 -1.362843 0.640961 0.099600 13 6 0 -2.181981 0.695558 1.248073 14 6 0 -3.428081 0.093269 1.274225 15 6 0 -3.892440 -0.600743 0.158622 16 6 0 -3.094691 -0.682876 -0.980810 17 6 0 -1.850384 -0.074615 -1.015163 18 1 0 -1.250643 -0.152873 -1.912011 19 1 0 -3.447509 -1.227450 -1.848678 20 1 0 -4.865000 -1.077339 0.178445 21 1 0 -4.038997 0.156600 2.166876 22 1 0 -1.822425 1.229370 2.120707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0513323 0.3905922 0.3528868 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 808.0624004801 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.50D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999389 -0.029353 -0.000308 0.018988 Ang= -4.01 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.51629393 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0031 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 -0.006378176 0.003748686 0.027229783 2 6 0.025039443 -0.000029531 -0.002594908 3 6 0.004219527 0.001303446 -0.034956465 4 6 -0.008134595 0.001551227 0.014717763 5 1 0.000143365 -0.001445272 0.000300875 6 1 0.000308518 0.000507722 -0.000643740 7 1 0.000152439 0.000710174 -0.000047362 8 1 -0.005951228 -0.002404996 0.015056338 9 17 -0.005242595 0.002200081 -0.005122047 10 17 -0.004523841 -0.002983784 -0.006205112 11 1 0.002192024 0.000798878 -0.004131894 12 6 -0.002391076 -0.004627898 -0.004106232 13 6 0.001923895 0.000374139 0.000838001 14 6 -0.000624963 -0.001351288 0.000312192 15 6 -0.000461550 0.000496897 -0.000333210 16 6 -0.000021169 0.000027996 0.000474027 17 6 -0.000794246 0.001164217 -0.000468871 18 1 0.000324548 -0.000044006 0.000084655 19 1 0.000009829 -0.000039953 -0.000007649 20 1 0.000095025 -0.000002286 -0.000121432 21 1 -0.000035312 -0.000005213 -0.000003945 22 1 0.000150138 0.000050764 -0.000270767 ------------------------------------------------------------------- Cartesian Forces: Max 0.034956465 RMS 0.007210038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019553059 RMS 0.003850854 Search for a saddle point. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06968 0.00175 0.00291 0.00547 0.00884 Eigenvalues --- 0.01271 0.01441 0.01619 0.01659 0.01713 Eigenvalues --- 0.02230 0.02241 0.02380 0.02432 0.02555 Eigenvalues --- 0.02681 0.02787 0.03041 0.03518 0.04410 Eigenvalues --- 0.04497 0.06891 0.07667 0.10565 0.10931 Eigenvalues --- 0.11526 0.11799 0.11893 0.12377 0.12494 Eigenvalues --- 0.12770 0.14014 0.14546 0.15451 0.15512 Eigenvalues --- 0.17238 0.19191 0.19490 0.20167 0.22378 Eigenvalues --- 0.22848 0.25978 0.28924 0.29526 0.33212 Eigenvalues --- 0.33304 0.33769 0.34003 0.34324 0.35133 Eigenvalues --- 0.35321 0.35557 0.35708 0.35805 0.36551 Eigenvalues --- 0.40409 0.43301 0.44084 0.46094 0.50505 Eigenvectors required to have negative eigenvalues: R4 A10 A7 R1 A6 1 -0.96225 0.12485 -0.10327 0.09538 0.07159 A5 D20 D2 D22 D21 1 -0.06151 0.05623 -0.05475 0.05364 0.05251 RFO step: Lambda0=3.649781924D-03 Lambda=-2.39584343D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.12438120 RMS(Int)= 0.01045373 Iteration 2 RMS(Cart)= 0.01413158 RMS(Int)= 0.00494865 Iteration 3 RMS(Cart)= 0.00049678 RMS(Int)= 0.00494361 Iteration 4 RMS(Cart)= 0.00002072 RMS(Int)= 0.00494360 Iteration 5 RMS(Cart)= 0.00000084 RMS(Int)= 0.00494360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63552 -0.00902 0.00000 -0.04163 -0.04163 2.59388 R2 2.05556 0.00045 0.00000 0.00072 0.00072 2.05628 R3 2.71539 0.00542 0.00000 0.02236 0.02236 2.73775 R4 4.16209 -0.01955 0.00000 0.15430 0.15430 4.31639 R5 3.30544 -0.00058 0.00000 0.03006 0.03006 3.33550 R6 3.32617 -0.00128 0.00000 0.03438 0.03438 3.36055 R7 2.86161 -0.00297 0.00000 -0.02259 -0.02259 2.83902 R8 2.05815 -0.00087 0.00000 -0.00561 -0.00561 2.05254 R9 2.06504 -0.00022 0.00000 0.00247 0.00247 2.06751 R10 2.06397 0.00024 0.00000 -0.00034 -0.00034 2.06364 R11 2.06309 0.00002 0.00000 -0.00226 -0.00226 2.06083 R12 2.66777 -0.00127 0.00000 -0.00981 -0.00980 2.65796 R13 2.66742 -0.00108 0.00000 -0.00853 -0.00853 2.65890 R14 2.61589 0.00097 0.00000 0.00412 0.00412 2.62001 R15 2.04905 0.00004 0.00000 -0.00003 -0.00003 2.04901 R16 2.63334 -0.00074 0.00000 -0.00312 -0.00313 2.63021 R17 2.04759 0.00003 0.00000 -0.00031 -0.00031 2.04728 R18 2.63307 0.00013 0.00000 -0.00019 -0.00020 2.63287 R19 2.04703 0.00001 0.00000 0.00021 0.00021 2.04724 R20 2.61811 0.00002 0.00000 0.00107 0.00107 2.61918 R21 2.04775 0.00004 0.00000 -0.00029 -0.00029 2.04746 R22 2.04418 0.00031 0.00000 0.00036 0.00036 2.04455 A1 2.02863 0.00113 0.00000 0.01051 0.01000 2.03863 A2 2.22279 0.00017 0.00000 0.00830 0.00777 2.23056 A3 2.01179 -0.00092 0.00000 -0.00761 -0.00817 2.00362 A4 1.98419 -0.00546 0.00000 -0.09536 -0.11212 1.87207 A5 2.06925 -0.00895 0.00000 -0.12031 -0.13588 1.93337 A6 1.96181 0.00116 0.00000 -0.04646 -0.08068 1.88112 A7 1.82333 -0.00546 0.00000 -0.08570 -0.08257 1.74075 A8 2.05664 0.00805 0.00000 0.06496 0.05570 2.11234 A9 1.97408 0.00145 0.00000 0.07023 0.05895 2.03303 A10 1.84736 -0.00560 0.00000 -0.06064 -0.05788 1.78949 A11 1.80038 -0.00379 0.00000 -0.09234 -0.08949 1.71089 A12 1.93420 0.00227 0.00000 0.05488 0.04456 1.97876 A13 1.91174 -0.00193 0.00000 0.00298 0.00297 1.91471 A14 1.94767 0.00097 0.00000 0.00184 0.00183 1.94950 A15 1.93480 0.00112 0.00000 0.00120 0.00120 1.93600 A16 1.88601 0.00042 0.00000 -0.00058 -0.00059 1.88542 A17 1.89683 -0.00002 0.00000 -0.00700 -0.00700 1.88983 A18 1.88539 -0.00057 0.00000 0.00123 0.00123 1.88662 A19 2.07261 0.00011 0.00000 -0.00252 -0.00256 2.07005 A20 2.15939 -0.00006 0.00000 -0.00417 -0.00421 2.15517 A21 2.05068 -0.00004 0.00000 0.00712 0.00711 2.05779 A22 2.11866 0.00016 0.00000 -0.00271 -0.00271 2.11596 A23 2.07298 -0.00003 0.00000 0.00329 0.00328 2.07627 A24 2.09151 -0.00012 0.00000 -0.00055 -0.00056 2.09095 A25 2.09617 -0.00005 0.00000 -0.00214 -0.00214 2.09403 A26 2.09171 0.00004 0.00000 0.00070 0.00070 2.09241 A27 2.09528 0.00002 0.00000 0.00145 0.00145 2.09673 A28 2.08661 -0.00034 0.00000 0.00232 0.00231 2.08892 A29 2.09862 0.00018 0.00000 -0.00090 -0.00089 2.09773 A30 2.09794 0.00016 0.00000 -0.00142 -0.00141 2.09653 A31 2.10436 -0.00002 0.00000 -0.00248 -0.00248 2.10188 A32 2.09226 0.00000 0.00000 0.00104 0.00104 2.09330 A33 2.08656 0.00002 0.00000 0.00144 0.00144 2.08801 A34 2.10970 0.00030 0.00000 -0.00201 -0.00200 2.10770 A35 2.09433 -0.00016 0.00000 0.00007 0.00007 2.09440 A36 2.07915 -0.00015 0.00000 0.00194 0.00193 2.08108 D1 1.38726 0.00244 0.00000 0.08464 0.08508 1.47233 D2 -0.65610 0.00896 0.00000 0.18693 0.18925 -0.46685 D3 -2.95083 -0.00443 0.00000 -0.04056 -0.04296 -2.99378 D4 -1.52932 0.00043 0.00000 0.02326 0.02346 -1.50586 D5 2.71051 0.00695 0.00000 0.12555 0.12763 2.83814 D6 0.41578 -0.00644 0.00000 -0.10194 -0.10458 0.31121 D7 3.03300 0.00122 0.00000 0.02181 0.02169 3.05469 D8 -0.14397 0.00153 0.00000 0.03648 0.03630 -0.10767 D9 0.11457 -0.00099 0.00000 -0.04103 -0.04085 0.07372 D10 -3.06239 -0.00069 0.00000 -0.02636 -0.02624 -3.08863 D11 1.23679 -0.00962 0.00000 -0.16099 -0.15129 1.08549 D12 -2.86355 -0.00604 0.00000 -0.16209 -0.15209 -3.01564 D13 -0.83070 -0.00741 0.00000 -0.16535 -0.15656 -0.98726 D14 -1.12721 0.00570 0.00000 0.17335 0.16405 -0.96317 D15 1.05563 0.00927 0.00000 0.17225 0.16325 1.21888 D16 3.08848 0.00791 0.00000 0.16898 0.15878 -3.03592 D17 -1.17797 -0.00690 0.00000 -0.13399 -0.13532 -1.31328 D18 0.90975 -0.00703 0.00000 -0.13160 -0.13292 0.77683 D19 3.01215 -0.00634 0.00000 -0.12798 -0.12929 2.88285 D20 3.07481 -0.00053 0.00000 -0.01846 -0.01825 3.05656 D21 -1.12065 -0.00066 0.00000 -0.01607 -0.01586 -1.13651 D22 0.98174 0.00004 0.00000 -0.01244 -0.01223 0.96951 D23 1.13463 0.00575 0.00000 0.09539 0.09650 1.23113 D24 -3.06083 0.00562 0.00000 0.09778 0.09889 -2.96194 D25 -0.95844 0.00631 0.00000 0.10141 0.10252 -0.85592 D26 3.08689 0.00055 0.00000 0.01990 0.01992 3.10681 D27 -0.04625 0.00040 0.00000 0.01656 0.01659 -0.02967 D28 -0.02154 0.00027 0.00000 0.00636 0.00635 -0.01519 D29 3.12850 0.00012 0.00000 0.00303 0.00302 3.13152 D30 -3.09246 -0.00048 0.00000 -0.01850 -0.01850 -3.11096 D31 0.04830 -0.00035 0.00000 -0.01841 -0.01842 0.02988 D32 0.01418 -0.00017 0.00000 -0.00418 -0.00417 0.01000 D33 -3.12825 -0.00005 0.00000 -0.00409 -0.00409 -3.13234 D34 0.01501 -0.00023 0.00000 -0.00540 -0.00539 0.00962 D35 -3.13419 -0.00010 0.00000 -0.00217 -0.00216 -3.13635 D36 -3.13512 -0.00008 0.00000 -0.00202 -0.00201 -3.13713 D37 -0.00114 0.00005 0.00000 0.00121 0.00122 0.00008 D38 -0.00051 0.00010 0.00000 0.00197 0.00198 0.00147 D39 3.13596 0.00015 0.00000 0.00387 0.00387 3.13983 D40 -3.13448 -0.00004 0.00000 -0.00126 -0.00125 -3.13573 D41 0.00199 0.00002 0.00000 0.00063 0.00064 0.00263 D42 -0.00672 -0.00000 0.00000 0.00016 0.00015 -0.00657 D43 3.13370 0.00001 0.00000 0.00130 0.00129 3.13499 D44 3.13999 -0.00006 0.00000 -0.00174 -0.00174 3.13825 D45 -0.00278 -0.00004 0.00000 -0.00060 -0.00060 -0.00337 D46 -0.00040 0.00005 0.00000 0.00108 0.00107 0.00067 D47 -3.14116 -0.00008 0.00000 0.00099 0.00099 -3.14018 D48 -3.14082 0.00004 0.00000 -0.00006 -0.00007 -3.14089 D49 0.00160 -0.00009 0.00000 -0.00014 -0.00015 0.00145 Item Value Threshold Converged? Maximum Force 0.019553 0.000450 NO RMS Force 0.003851 0.000300 NO Maximum Displacement 0.738179 0.001800 NO RMS Displacement 0.131250 0.001200 NO Predicted change in Energy=-1.438598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126494 0.010132 0.000824 2 6 0 0.027880 -0.108376 2.853577 3 6 0 1.177507 0.014750 0.883686 4 6 0 2.022338 1.242143 1.075517 5 1 0 2.694424 1.364636 0.220940 6 1 0 1.411757 2.143833 1.157216 7 1 0 2.628461 1.160546 1.978425 8 1 0 1.736505 -0.911917 0.976137 9 17 0 -0.857666 -1.635221 2.848663 10 17 0 -1.161095 1.208604 2.973364 11 1 0 -0.347378 0.968229 -0.202972 12 6 0 -0.557577 -1.137510 -0.559401 13 6 0 -1.686024 -0.919205 -1.370133 14 6 0 -2.357417 -1.975102 -1.967253 15 6 0 -1.923935 -3.281334 -1.759663 16 6 0 -0.815970 -3.520120 -0.949381 17 6 0 -0.139687 -2.465615 -0.356347 18 1 0 0.719091 -2.673032 0.268191 19 1 0 -0.478747 -4.535754 -0.780066 20 1 0 -2.446976 -4.109089 -2.223236 21 1 0 -3.221402 -1.781509 -2.591558 22 1 0 -2.028689 0.096949 -1.530444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856917 0.000000 3 C 1.372624 2.284135 0.000000 4 C 2.503405 2.993871 1.502342 0.000000 5 H 2.911597 4.026289 2.135992 1.094078 0.000000 6 H 2.746238 3.140892 2.159326 1.092030 1.768897 7 H 3.390309 3.023091 2.148620 1.090544 1.770524 8 H 2.096079 2.662679 1.086157 2.175213 2.582755 9 Cl 3.433067 1.765070 3.274975 4.440460 5.340544 10 Cl 3.454014 1.778327 3.355756 3.706372 4.739748 11 H 1.088134 3.262268 2.101243 2.706495 3.096676 12 C 1.448754 3.612520 2.533914 3.871907 4.176742 13 C 2.455282 4.629756 3.761886 4.940099 5.189968 14 C 3.739558 5.693393 4.958130 6.228272 6.439188 15 C 4.258794 5.929523 5.241222 6.638762 6.843762 16 C 3.775421 5.178279 4.453020 5.902147 6.128079 17 C 2.515502 3.986009 3.069999 4.524605 4.799611 18 H 2.760802 3.706677 2.795201 4.204619 4.495212 19 H 4.652009 5.749932 5.120384 6.563742 6.773893 20 H 5.342019 6.921319 6.308398 7.713119 7.897446 21 H 4.597698 6.557950 5.886788 7.077197 7.266731 22 H 2.645209 4.846780 4.014284 4.951092 5.194437 6 7 8 9 10 6 H 0.000000 7 H 1.766807 0.000000 8 H 3.078289 2.468861 0.000000 9 Cl 4.721495 4.552660 3.280129 0.000000 10 Cl 3.285211 3.918284 4.108724 2.862684 0.000000 11 H 2.515295 3.694739 3.044309 4.043615 3.287708 12 C 4.194313 4.676800 2.769762 3.457263 4.283563 13 C 5.036461 5.844056 4.149547 4.358565 4.865088 14 C 6.398016 7.089404 5.153068 5.055474 5.998072 15 C 7.004817 7.377528 5.147578 5.008322 6.568334 16 C 6.440565 6.507287 4.126193 4.240250 6.153687 17 C 5.093610 5.124729 2.776614 3.387792 5.062621 18 H 4.946952 4.611607 2.153565 3.197194 5.091184 19 H 7.207215 7.050663 4.596062 4.660938 6.895758 20 H 8.088034 8.437006 6.161120 5.862600 7.545594 21 H 7.136370 7.985069 6.169723 5.933350 6.644847 22 H 4.821816 5.927263 4.634376 4.852656 4.719404 11 12 13 14 15 11 H 0.000000 12 C 2.146010 0.000000 13 C 2.591649 1.406533 0.000000 14 C 3.976951 2.433728 1.386449 0.000000 15 C 4.792453 2.811325 2.405824 1.391848 0.000000 16 C 4.574055 2.428102 2.774668 2.408154 1.393257 17 C 3.443536 1.407028 2.410457 2.784591 2.412102 18 H 3.823366 2.161623 3.397733 3.866422 3.386416 19 H 5.535714 3.406314 3.858125 3.390539 2.149826 20 H 5.853967 3.894670 3.388538 2.151150 1.083351 21 H 4.639657 3.411797 2.143090 1.083377 2.150568 22 H 2.312600 2.151972 1.084291 2.142956 3.387670 16 17 18 19 20 16 C 0.000000 17 C 1.386011 0.000000 18 H 2.134584 1.081928 0.000000 19 H 1.083467 2.140088 2.450182 0.000000 20 H 2.151690 3.392619 4.277083 2.477642 0.000000 21 H 3.391993 3.867963 4.949794 4.288301 2.480529 22 H 3.858951 3.393164 4.296297 4.942401 4.283185 21 22 21 H 0.000000 22 H 2.465184 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105381 1.342177 0.203483 2 6 0 2.143908 -0.545061 -0.463384 3 6 0 1.049882 1.433523 -0.788319 4 6 0 2.163360 2.438810 -0.707098 5 1 0 1.776900 3.436597 -0.935300 6 1 0 2.608481 2.468626 0.289650 7 1 0 2.951881 2.205344 -1.423349 8 1 0 0.706288 1.252056 -1.802592 9 17 0 0.977958 -1.840350 -0.743129 10 17 0 2.715086 -0.681719 1.215165 11 1 0 0.407353 1.659893 1.199428 12 6 0 -1.192763 0.702392 0.137268 13 6 0 -1.968703 0.630735 1.308215 14 6 0 -3.235459 0.067296 1.297905 15 6 0 -3.756499 -0.451014 0.115909 16 6 0 -2.998781 -0.401703 -1.052250 17 6 0 -1.734626 0.166535 -1.045512 18 1 0 -1.163496 0.195780 -1.963947 19 1 0 -3.397935 -0.809499 -1.973271 20 1 0 -4.745283 -0.893532 0.104301 21 1 0 -3.816188 0.027852 2.211635 22 1 0 -1.563943 1.029914 2.231531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0538229 0.4312627 0.3914696 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 825.2053260338 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.35D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997708 -0.054453 0.004077 0.039959 Ang= -7.76 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.52684847 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0030 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 -0.005533562 -0.000250026 0.014642958 2 6 0.002880798 -0.001103356 -0.007445484 3 6 0.005798677 -0.001079016 -0.021114229 4 6 -0.003931656 0.002326954 0.008080096 5 1 0.000346721 -0.000606848 0.000275728 6 1 0.000222581 0.000271949 -0.000628344 7 1 0.000090954 0.000500211 0.000221245 8 1 -0.004114689 -0.001672646 0.008472632 9 17 0.000932448 -0.001609062 0.001193531 10 17 0.000196858 0.002412081 0.000071533 11 1 0.001688257 0.000121095 -0.002286135 12 6 0.001885729 0.001525644 -0.000860530 13 6 -0.000699143 -0.000024734 -0.000549989 14 6 -0.000183948 0.000456431 0.000411255 15 6 0.000026746 -0.000317414 0.000014351 16 6 0.000079651 -0.000012355 0.000122852 17 6 0.000009262 -0.000834671 -0.000046178 18 1 0.000144012 -0.000061680 -0.000364249 19 1 0.000007782 -0.000019885 -0.000020959 20 1 0.000038514 -0.000011109 -0.000046272 21 1 -0.000022887 0.000007781 0.000014592 22 1 0.000136895 -0.000019345 -0.000158404 ------------------------------------------------------------------- Cartesian Forces: Max 0.021114229 RMS 0.003887446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007331583 RMS 0.001591815 Search for a saddle point. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06961 0.00171 0.00291 0.00544 0.01040 Eigenvalues --- 0.01427 0.01489 0.01658 0.01707 0.02102 Eigenvalues --- 0.02230 0.02244 0.02430 0.02552 0.02668 Eigenvalues --- 0.02712 0.02800 0.03392 0.04394 0.04479 Eigenvalues --- 0.04765 0.06799 0.07611 0.10431 0.10930 Eigenvalues --- 0.11516 0.11793 0.11893 0.12375 0.12438 Eigenvalues --- 0.12768 0.13841 0.14540 0.15283 0.15480 Eigenvalues --- 0.17204 0.19187 0.19489 0.20163 0.22137 Eigenvalues --- 0.22865 0.25995 0.28926 0.29510 0.33211 Eigenvalues --- 0.33305 0.33794 0.34010 0.34324 0.35137 Eigenvalues --- 0.35321 0.35558 0.35711 0.35807 0.36552 Eigenvalues --- 0.40409 0.43310 0.44084 0.46094 0.50505 Eigenvectors required to have negative eigenvalues: R4 A10 A7 R1 A5 1 -0.95815 0.13077 -0.10957 0.09845 -0.07887 A4 D20 D2 D22 D21 1 -0.05869 0.05868 -0.05608 0.05600 0.05532 RFO step: Lambda0=3.433085823D-04 Lambda=-6.30256719D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06649920 RMS(Int)= 0.00350286 Iteration 2 RMS(Cart)= 0.00375025 RMS(Int)= 0.00148013 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00148012 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00148012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59388 -0.00514 0.00000 -0.03607 -0.03607 2.55781 R2 2.05628 -0.00020 0.00000 -0.00261 -0.00261 2.05366 R3 2.73775 -0.00064 0.00000 0.00188 0.00188 2.73962 R4 4.31639 -0.00733 0.00000 0.00692 0.00692 4.32331 R5 3.33550 0.00092 0.00000 0.00606 0.00606 3.34155 R6 3.36055 0.00166 0.00000 0.01562 0.01562 3.37617 R7 2.83902 0.00121 0.00000 -0.01386 -0.01386 2.82515 R8 2.05254 0.00003 0.00000 -0.00554 -0.00554 2.04700 R9 2.06751 -0.00007 0.00000 0.00279 0.00279 2.07030 R10 2.06364 0.00005 0.00000 -0.00158 -0.00158 2.06206 R11 2.06083 0.00020 0.00000 -0.00011 -0.00011 2.06072 R12 2.65796 0.00070 0.00000 -0.00022 -0.00022 2.65774 R13 2.65890 0.00087 0.00000 -0.00010 -0.00010 2.65880 R14 2.62001 -0.00023 0.00000 0.00036 0.00036 2.62036 R15 2.04901 -0.00004 0.00000 -0.00006 -0.00006 2.04896 R16 2.63021 0.00036 0.00000 0.00019 0.00019 2.63040 R17 2.04728 0.00001 0.00000 0.00011 0.00011 2.04740 R18 2.63287 0.00006 0.00000 0.00000 0.00000 2.63288 R19 2.04724 0.00001 0.00000 -0.00002 -0.00002 2.04721 R20 2.61918 -0.00004 0.00000 0.00016 0.00016 2.61934 R21 2.04746 0.00002 0.00000 0.00011 0.00011 2.04756 R22 2.04455 -0.00008 0.00000 0.00046 0.00046 2.04501 A1 2.03863 -0.00026 0.00000 -0.00284 -0.00446 2.03417 A2 2.23056 0.00098 0.00000 0.01092 0.00930 2.23986 A3 2.00362 -0.00050 0.00000 0.00608 0.00447 2.00809 A4 1.87207 0.00226 0.00000 0.05983 0.05909 1.93116 A5 1.93337 -0.00184 0.00000 0.00754 0.00681 1.94018 A6 1.88112 0.00194 0.00000 0.01468 0.01330 1.89442 A7 1.74075 -0.00107 0.00000 -0.02915 -0.02813 1.71262 A8 2.11234 0.00214 0.00000 0.01799 0.01076 2.12310 A9 2.03303 0.00055 0.00000 0.06623 0.05969 2.09272 A10 1.78949 -0.00362 0.00000 -0.08668 -0.08634 1.70315 A11 1.71089 -0.00213 0.00000 -0.09376 -0.09156 1.61933 A12 1.97876 0.00127 0.00000 0.03790 0.02776 2.00651 A13 1.91471 -0.00062 0.00000 -0.00081 -0.00081 1.91390 A14 1.94950 0.00041 0.00000 -0.00533 -0.00533 1.94417 A15 1.93600 0.00066 0.00000 0.00558 0.00558 1.94158 A16 1.88542 0.00003 0.00000 -0.00123 -0.00125 1.88417 A17 1.88983 -0.00021 0.00000 -0.00499 -0.00499 1.88484 A18 1.88662 -0.00029 0.00000 0.00666 0.00666 1.89328 A19 2.07005 -0.00028 0.00000 0.00086 0.00085 2.07089 A20 2.15517 0.00059 0.00000 0.00005 0.00004 2.15521 A21 2.05779 -0.00031 0.00000 -0.00072 -0.00074 2.05704 A22 2.11596 0.00005 0.00000 -0.00004 -0.00006 2.11590 A23 2.07627 -0.00003 0.00000 0.00047 0.00048 2.07674 A24 2.09095 -0.00002 0.00000 -0.00041 -0.00041 2.09054 A25 2.09403 0.00011 0.00000 0.00092 0.00091 2.09494 A26 2.09241 -0.00006 0.00000 -0.00070 -0.00070 2.09172 A27 2.09673 -0.00005 0.00000 -0.00021 -0.00020 2.09653 A28 2.08892 0.00005 0.00000 -0.00094 -0.00094 2.08798 A29 2.09773 -0.00001 0.00000 0.00055 0.00055 2.09828 A30 2.09653 -0.00004 0.00000 0.00040 0.00040 2.09692 A31 2.10188 0.00003 0.00000 -0.00003 -0.00003 2.10185 A32 2.09330 -0.00003 0.00000 0.00006 0.00006 2.09336 A33 2.08801 -0.00000 0.00000 -0.00003 -0.00003 2.08797 A34 2.10770 0.00007 0.00000 0.00097 0.00096 2.10866 A35 2.09440 0.00007 0.00000 0.00017 0.00016 2.09456 A36 2.08108 -0.00014 0.00000 -0.00115 -0.00116 2.07992 D1 1.47233 0.00046 0.00000 0.05899 0.05949 1.53183 D2 -0.46685 0.00482 0.00000 0.17962 0.18079 -0.28606 D3 -2.99378 -0.00243 0.00000 -0.04575 -0.04768 -3.04146 D4 -1.50586 -0.00119 0.00000 -0.05223 -0.05155 -1.55742 D5 2.83814 0.00317 0.00000 0.06840 0.06974 2.90788 D6 0.31121 -0.00408 0.00000 -0.15697 -0.15873 0.15248 D7 3.05469 0.00036 0.00000 -0.00045 -0.00029 3.05439 D8 -0.10767 0.00045 0.00000 0.01097 0.01114 -0.09653 D9 0.07372 -0.00128 0.00000 -0.10907 -0.10923 -0.03551 D10 -3.08863 -0.00118 0.00000 -0.09764 -0.09780 3.09675 D11 1.08549 0.00126 0.00000 0.07069 0.07082 1.15631 D12 -3.01564 0.00185 0.00000 0.04717 0.04631 -2.96933 D13 -0.98726 0.00155 0.00000 0.03444 0.03627 -0.95099 D14 -0.96317 -0.00139 0.00000 0.01374 0.01314 -0.95002 D15 1.21888 -0.00081 0.00000 -0.00977 -0.01136 1.20752 D16 -3.03592 -0.00111 0.00000 -0.02250 -0.02140 -3.05733 D17 -1.31328 -0.00365 0.00000 -0.15853 -0.15856 -1.47184 D18 0.77683 -0.00377 0.00000 -0.16402 -0.16404 0.61279 D19 2.88285 -0.00340 0.00000 -0.15532 -0.15534 2.72751 D20 3.05656 -0.00068 0.00000 -0.06795 -0.06823 2.98833 D21 -1.13651 -0.00079 0.00000 -0.07344 -0.07371 -1.21022 D22 0.96951 -0.00043 0.00000 -0.06474 -0.06501 0.90450 D23 1.23113 0.00315 0.00000 0.06988 0.07017 1.30131 D24 -2.96194 0.00303 0.00000 0.06439 0.06469 -2.89725 D25 -0.85592 0.00339 0.00000 0.07309 0.07339 -0.78253 D26 3.10681 0.00030 0.00000 0.02407 0.02407 3.13088 D27 -0.02967 0.00020 0.00000 0.01910 0.01910 -0.01057 D28 -0.01519 0.00020 0.00000 0.01328 0.01328 -0.00191 D29 3.13152 0.00011 0.00000 0.00831 0.00830 3.13983 D30 -3.11096 -0.00019 0.00000 -0.01974 -0.01974 -3.13070 D31 0.02988 -0.00030 0.00000 -0.02898 -0.02898 0.00090 D32 0.01000 -0.00010 0.00000 -0.00837 -0.00838 0.00163 D33 -3.13234 -0.00021 0.00000 -0.01761 -0.01761 3.13323 D34 0.00962 -0.00017 0.00000 -0.00891 -0.00891 0.00071 D35 -3.13635 -0.00009 0.00000 -0.00497 -0.00497 -3.14133 D36 -3.13713 -0.00007 0.00000 -0.00389 -0.00390 -3.14103 D37 0.00008 0.00001 0.00000 0.00005 0.00004 0.00012 D38 0.00147 0.00004 0.00000 -0.00065 -0.00065 0.00082 D39 3.13983 0.00010 0.00000 0.00439 0.00439 -3.13896 D40 -3.13573 -0.00005 0.00000 -0.00460 -0.00460 -3.14033 D41 0.00263 0.00001 0.00000 0.00045 0.00045 0.00307 D42 -0.00657 0.00007 0.00000 0.00548 0.00548 -0.00109 D43 3.13499 0.00007 0.00000 0.00760 0.00760 -3.14060 D44 3.13825 0.00000 0.00000 0.00044 0.00044 3.13869 D45 -0.00337 0.00000 0.00000 0.00256 0.00256 -0.00082 D46 0.00067 -0.00004 0.00000 -0.00082 -0.00082 -0.00016 D47 -3.14018 0.00007 0.00000 0.00834 0.00834 -3.13184 D48 -3.14089 -0.00004 0.00000 -0.00294 -0.00294 3.13936 D49 0.00145 0.00007 0.00000 0.00623 0.00622 0.00768 Item Value Threshold Converged? Maximum Force 0.007332 0.000450 NO RMS Force 0.001592 0.000300 NO Maximum Displacement 0.242412 0.001800 NO RMS Displacement 0.067042 0.001200 NO Predicted change in Energy=-3.747835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149604 -0.010808 -0.009408 2 6 0 0.048211 -0.066233 2.806288 3 6 0 1.207526 -0.006266 0.834893 4 6 0 1.990669 1.238374 1.104341 5 1 0 2.748601 1.372929 0.324805 6 1 0 1.348363 2.120502 1.104852 7 1 0 2.502376 1.182894 2.065712 8 1 0 1.728869 -0.930537 1.052378 9 17 0 -0.812653 -1.601350 2.976941 10 17 0 -1.140244 1.264695 2.896438 11 1 0 -0.272545 0.957598 -0.264373 12 6 0 -0.540603 -1.150896 -0.580003 13 6 0 -1.690953 -0.923413 -1.356504 14 6 0 -2.385153 -1.973538 -1.937957 15 6 0 -1.947502 -3.282536 -1.757682 16 6 0 -0.811051 -3.529434 -0.990420 17 6 0 -0.115505 -2.481118 -0.408600 18 1 0 0.769765 -2.695387 0.175769 19 1 0 -0.465420 -4.546371 -0.847590 20 1 0 -2.486094 -4.105117 -2.212546 21 1 0 -3.268581 -1.772554 -2.532090 22 1 0 -2.035786 0.094605 -1.499161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818066 0.000000 3 C 1.353537 2.287795 0.000000 4 C 2.488054 2.893400 1.495007 0.000000 5 H 2.963311 3.939676 2.130090 1.095556 0.000000 6 H 2.687207 3.060570 2.148455 1.091195 1.768617 7 H 3.356573 2.851613 2.146079 1.090485 1.768473 8 H 2.113615 2.578340 1.083225 2.185273 2.622055 9 Cl 3.517675 1.768275 3.348699 4.407866 5.344407 10 Cl 3.425574 1.786594 3.373030 3.607620 4.663488 11 H 1.086751 3.252702 2.080391 2.659765 3.105954 12 C 1.449746 3.604187 2.523502 3.866906 4.243493 13 C 2.456658 4.592199 3.747607 4.927822 5.273483 14 C 3.741203 5.662768 4.946331 6.222522 6.532562 15 C 4.261281 5.929359 5.235417 6.643719 6.932783 16 C 3.777032 5.210287 4.451868 5.913515 6.199524 17 C 2.516360 4.024174 3.069458 4.534267 4.857433 18 H 2.761495 3.788499 2.803114 4.222243 4.526499 19 H 4.653185 5.803989 5.122699 6.580706 6.836853 20 H 5.344537 6.922715 6.303196 7.719847 7.990567 21 H 4.599093 6.512367 5.872978 7.067463 7.366301 22 H 2.646962 4.786001 3.997131 4.929379 5.277435 6 7 8 9 10 6 H 0.000000 7 H 1.770341 0.000000 8 H 3.075123 2.468147 0.000000 9 Cl 4.693281 4.423999 3.257801 0.000000 10 Cl 3.183606 3.737041 4.056034 2.885829 0.000000 11 H 2.419600 3.630460 3.050335 4.164859 3.292102 12 C 4.136299 4.658981 2.804234 3.595660 4.275545 13 C 4.955919 5.807934 4.183055 4.473227 4.814418 14 C 6.321312 7.062603 5.191834 5.173732 5.950406 15 C 6.946197 7.372911 5.190765 5.150818 6.556661 16 C 6.401173 6.521103 4.168751 4.411062 6.180591 17 C 5.060470 5.138142 2.817884 3.566776 5.099459 18 H 4.938700 4.649181 2.191579 3.398166 5.170341 19 H 7.179766 7.079521 4.636706 4.839500 6.945619 20 H 8.029104 8.435127 6.205127 6.000002 7.533120 21 H 7.049780 7.948484 6.207408 6.034096 6.574467 22 H 4.726268 5.872615 4.661963 4.940426 4.635989 11 12 13 14 15 11 H 0.000000 12 C 2.148772 0.000000 13 C 2.596697 1.406416 0.000000 14 C 3.981903 2.433751 1.386637 0.000000 15 C 4.797310 2.812505 2.406703 1.391946 0.000000 16 C 4.577181 2.428792 2.774814 2.407580 1.393259 17 C 3.445320 1.406975 2.409773 2.783501 2.412158 18 H 3.824190 2.161876 3.397482 3.865542 3.386225 19 H 5.538142 3.406833 3.858335 3.390243 2.149910 20 H 5.858861 3.895838 3.389438 2.151562 1.083338 21 H 4.644620 3.411593 2.142884 1.083435 2.150582 22 H 2.319155 2.152137 1.084261 2.142851 3.388172 16 17 18 19 20 16 C 0.000000 17 C 1.386098 0.000000 18 H 2.134153 1.082174 0.000000 19 H 1.083523 2.140192 2.449304 0.000000 20 H 2.151922 3.392829 4.276915 2.478090 0.000000 21 H 3.391582 3.866932 4.948975 4.288276 2.480976 22 H 3.859074 3.392809 4.296576 4.942596 4.283615 21 22 21 H 0.000000 22 H 2.464347 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080286 1.344586 0.135618 2 6 0 2.128909 -0.508172 -0.422890 3 6 0 0.998290 1.433198 -0.855079 4 6 0 2.163848 2.364918 -0.763330 5 1 0 1.864011 3.364282 -1.097414 6 1 0 2.527222 2.448017 0.262225 7 1 0 2.987180 2.031243 -1.395740 8 1 0 0.740349 1.121230 -1.859827 9 17 0 1.096208 -1.911519 -0.724455 10 17 0 2.685480 -0.566451 1.273799 11 1 0 0.363413 1.760634 1.098826 12 6 0 -1.222659 0.709895 0.100054 13 6 0 -1.973944 0.645243 1.287235 14 6 0 -3.231563 0.061654 1.311348 15 6 0 -3.772935 -0.475051 0.146711 16 6 0 -3.044055 -0.422754 -1.039531 17 6 0 -1.786896 0.160450 -1.065847 18 1 0 -1.242385 0.198162 -2.000291 19 1 0 -3.461052 -0.838177 -1.949233 20 1 0 -4.756215 -0.929543 0.161486 21 1 0 -3.790949 0.024250 2.238451 22 1 0 -1.555949 1.061581 2.196940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0422448 0.4257409 0.3888390 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 822.4564566168 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.29D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 0.017140 0.001877 -0.005628 Ang= 2.08 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.52993212 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0030 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 -0.007773693 -0.001519158 -0.001290349 2 6 0.000377900 -0.000002351 -0.000453994 3 6 0.007641989 0.000554847 -0.000235749 4 6 0.001774188 0.002686308 0.002451286 5 1 0.000243562 0.000047338 0.000421907 6 1 0.000417172 0.000497877 -0.000308637 7 1 -0.000262389 0.000248049 0.000103641 8 1 -0.002235340 -0.001909730 0.002032221 9 17 0.000612225 0.001495477 -0.001957898 10 17 0.000551027 -0.001511930 -0.000454947 11 1 -0.000723568 0.000125491 -0.000417286 12 6 -0.000549901 -0.000695726 -0.000251138 13 6 -0.000052486 -0.000059950 0.000277232 14 6 0.000023839 -0.000157429 -0.000110410 15 6 -0.000094906 0.000094044 -0.000099984 16 6 0.000074025 0.000081105 0.000063235 17 6 -0.000046555 -0.000042946 0.000027176 18 1 0.000043495 0.000071109 0.000167640 19 1 -0.000000644 -0.000005936 -0.000001629 20 1 -0.000031237 0.000004339 0.000028252 21 1 -0.000009504 -0.000017078 -0.000005160 22 1 0.000020801 0.000016251 0.000014592 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773693 RMS 0.001579085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008131866 RMS 0.001340842 Search for a saddle point. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06738 0.00050 0.00302 0.00510 0.01019 Eigenvalues --- 0.01255 0.01437 0.01658 0.01707 0.02071 Eigenvalues --- 0.02171 0.02232 0.02245 0.02437 0.02556 Eigenvalues --- 0.02684 0.02791 0.03839 0.04407 0.04505 Eigenvalues --- 0.05158 0.06713 0.07572 0.10247 0.10929 Eigenvalues --- 0.11505 0.11771 0.11892 0.12327 0.12382 Eigenvalues --- 0.12764 0.13980 0.14534 0.15338 0.15442 Eigenvalues --- 0.17202 0.19190 0.19489 0.20160 0.22235 Eigenvalues --- 0.22900 0.26045 0.28924 0.29743 0.33211 Eigenvalues --- 0.33306 0.33852 0.34010 0.34336 0.35155 Eigenvalues --- 0.35321 0.35559 0.35716 0.35810 0.36552 Eigenvalues --- 0.40409 0.43316 0.44082 0.46096 0.50505 Eigenvectors required to have negative eigenvalues: R4 A7 A10 R1 A5 1 -0.96629 -0.11276 0.11263 0.09076 -0.07554 A6 D20 D22 A4 R3 1 0.05840 0.04304 0.04046 -0.04035 -0.03907 RFO step: Lambda0=3.247904889D-04 Lambda=-3.58917056D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14699315 RMS(Int)= 0.01300601 Iteration 2 RMS(Cart)= 0.02586813 RMS(Int)= 0.00199539 Iteration 3 RMS(Cart)= 0.00034422 RMS(Int)= 0.00198307 Iteration 4 RMS(Cart)= 0.00000126 RMS(Int)= 0.00198307 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00198307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55781 0.00813 0.00000 0.03491 0.03491 2.59272 R2 2.05366 0.00049 0.00000 0.00006 0.00006 2.05372 R3 2.73962 0.00081 0.00000 0.00600 0.00600 2.74563 R4 4.32331 -0.00325 0.00000 0.11367 0.11367 4.43698 R5 3.34155 -0.00179 0.00000 -0.00865 -0.00865 3.33290 R6 3.37617 -0.00152 0.00000 -0.00249 -0.00249 3.37368 R7 2.82515 0.00452 0.00000 0.00303 0.00303 2.82818 R8 2.04700 0.00096 0.00000 -0.00010 -0.00010 2.04690 R9 2.07030 -0.00013 0.00000 0.00192 0.00192 2.07222 R10 2.06206 0.00016 0.00000 -0.00159 -0.00159 2.06047 R11 2.06072 -0.00004 0.00000 -0.00062 -0.00062 2.06010 R12 2.65774 -0.00007 0.00000 -0.00090 -0.00090 2.65684 R13 2.65880 -0.00008 0.00000 -0.00143 -0.00142 2.65738 R14 2.62036 0.00011 0.00000 0.00040 0.00040 2.62076 R15 2.04896 0.00001 0.00000 0.00001 0.00001 2.04897 R16 2.63040 -0.00010 0.00000 -0.00025 -0.00025 2.63014 R17 2.04740 0.00001 0.00000 0.00004 0.00004 2.04744 R18 2.63288 0.00011 0.00000 -0.00111 -0.00112 2.63176 R19 2.04721 0.00000 0.00000 0.00002 0.00002 2.04723 R20 2.61934 -0.00004 0.00000 0.00129 0.00129 2.62064 R21 2.04756 0.00001 0.00000 0.00004 0.00004 2.04760 R22 2.04501 0.00011 0.00000 -0.00005 -0.00005 2.04497 A1 2.03417 0.00124 0.00000 0.00765 0.00752 2.04169 A2 2.23986 -0.00108 0.00000 -0.00734 -0.00748 2.23239 A3 2.00809 -0.00017 0.00000 0.00098 0.00085 2.00894 A4 1.93116 -0.00464 0.00000 -0.09862 -0.09861 1.83256 A5 1.94018 0.00008 0.00000 0.03659 0.03660 1.97678 A6 1.89442 0.00072 0.00000 -0.00424 -0.00422 1.89021 A7 1.71262 -0.00320 0.00000 -0.13102 -0.13183 1.58080 A8 2.12310 0.00285 0.00000 0.04087 0.03883 2.16193 A9 2.09272 -0.00185 0.00000 -0.02408 -0.03832 2.05440 A10 1.70315 0.00151 0.00000 0.06727 0.06954 1.77269 A11 1.61933 -0.00075 0.00000 -0.10937 -0.11253 1.50680 A12 2.00651 -0.00011 0.00000 0.04777 0.04632 2.05283 A13 1.91390 0.00028 0.00000 -0.00602 -0.00602 1.90788 A14 1.94417 0.00074 0.00000 0.00399 0.00398 1.94815 A15 1.94158 -0.00006 0.00000 0.00248 0.00245 1.94403 A16 1.88417 -0.00046 0.00000 -0.00150 -0.00150 1.88268 A17 1.88484 -0.00020 0.00000 -0.00697 -0.00698 1.87786 A18 1.89328 -0.00034 0.00000 0.00767 0.00763 1.90092 A19 2.07089 0.00028 0.00000 -0.00133 -0.00137 2.06953 A20 2.15521 -0.00033 0.00000 0.00177 0.00173 2.15694 A21 2.05704 0.00005 0.00000 -0.00033 -0.00034 2.05670 A22 2.11590 -0.00000 0.00000 0.00043 0.00044 2.11634 A23 2.07674 -0.00003 0.00000 -0.00009 -0.00009 2.07665 A24 2.09054 0.00003 0.00000 -0.00034 -0.00035 2.09019 A25 2.09494 -0.00003 0.00000 -0.00001 -0.00001 2.09493 A26 2.09172 0.00003 0.00000 -0.00010 -0.00010 2.09162 A27 2.09653 -0.00001 0.00000 0.00011 0.00011 2.09664 A28 2.08798 -0.00001 0.00000 -0.00042 -0.00043 2.08755 A29 2.09828 -0.00001 0.00000 0.00014 0.00014 2.09842 A30 2.09692 0.00002 0.00000 0.00028 0.00028 2.09721 A31 2.10185 0.00002 0.00000 0.00016 0.00017 2.10202 A32 2.09336 -0.00001 0.00000 0.00021 0.00021 2.09357 A33 2.08797 -0.00001 0.00000 -0.00038 -0.00038 2.08759 A34 2.10866 -0.00003 0.00000 0.00017 0.00017 2.10883 A35 2.09456 -0.00009 0.00000 0.00099 0.00095 2.09552 A36 2.07992 0.00012 0.00000 -0.00128 -0.00132 2.07861 D1 1.53183 0.00129 0.00000 0.10608 0.10319 1.63502 D2 -0.28606 0.00075 0.00000 0.10010 0.09943 -0.18663 D3 -3.04146 -0.00193 0.00000 -0.10658 -0.10295 3.13878 D4 -1.55742 0.00157 0.00000 0.07417 0.07124 -1.48618 D5 2.90788 0.00103 0.00000 0.06819 0.06747 2.97536 D6 0.15248 -0.00165 0.00000 -0.13849 -0.13490 0.01758 D7 3.05439 -0.00013 0.00000 -0.06873 -0.06876 2.98563 D8 -0.09653 -0.00002 0.00000 -0.05408 -0.05411 -0.15064 D9 -0.03551 0.00011 0.00000 -0.10041 -0.10038 -0.13589 D10 3.09675 0.00022 0.00000 -0.08577 -0.08573 3.01102 D11 1.15631 -0.00291 0.00000 -0.06005 -0.05416 1.10215 D12 -2.96933 -0.00036 0.00000 -0.03337 -0.03327 -3.00260 D13 -0.95099 -0.00043 0.00000 0.00437 -0.00164 -0.95263 D14 -0.95002 -0.00075 0.00000 -0.01268 -0.00679 -0.95681 D15 1.20752 0.00180 0.00000 0.01400 0.01411 1.22163 D16 -3.05733 0.00173 0.00000 0.05173 0.04574 -3.01159 D17 -1.47184 -0.00170 0.00000 -0.25508 -0.25606 -1.72790 D18 0.61279 -0.00163 0.00000 -0.25835 -0.25935 0.35344 D19 2.72751 -0.00159 0.00000 -0.24408 -0.24505 2.48246 D20 2.98833 0.00033 0.00000 -0.15358 -0.15408 2.83425 D21 -1.21022 0.00040 0.00000 -0.15685 -0.15737 -1.36759 D22 0.90450 0.00044 0.00000 -0.14258 -0.14308 0.76142 D23 1.30131 0.00046 0.00000 -0.07277 -0.07128 1.23003 D24 -2.89725 0.00053 0.00000 -0.07604 -0.07456 -2.97181 D25 -0.78253 0.00057 0.00000 -0.06176 -0.06027 -0.84280 D26 3.13088 0.00001 0.00000 0.01777 0.01776 -3.13455 D27 -0.01057 0.00005 0.00000 0.01738 0.01737 0.00680 D28 -0.00191 -0.00009 0.00000 0.00394 0.00394 0.00203 D29 3.13983 -0.00004 0.00000 0.00355 0.00355 -3.13981 D30 -3.13070 -0.00004 0.00000 -0.01614 -0.01615 3.13633 D31 0.00090 0.00000 0.00000 -0.02966 -0.02968 -0.02878 D32 0.00163 0.00006 0.00000 -0.00160 -0.00160 0.00003 D33 3.13323 0.00010 0.00000 -0.01512 -0.01513 3.11810 D34 0.00071 0.00006 0.00000 -0.00272 -0.00272 -0.00201 D35 -3.14133 0.00003 0.00000 -0.00186 -0.00186 3.14000 D36 -3.14103 0.00002 0.00000 -0.00232 -0.00233 3.13983 D37 0.00012 -0.00001 0.00000 -0.00146 -0.00146 -0.00134 D38 0.00082 -0.00000 0.00000 -0.00092 -0.00092 -0.00011 D39 -3.13896 -0.00004 0.00000 0.00120 0.00120 -3.13776 D40 -3.14033 0.00003 0.00000 -0.00179 -0.00179 3.14107 D41 0.00307 -0.00001 0.00000 0.00034 0.00034 0.00341 D42 -0.00109 -0.00002 0.00000 0.00324 0.00324 0.00215 D43 -3.14060 -0.00004 0.00000 0.00638 0.00637 -3.13423 D44 3.13869 0.00002 0.00000 0.00112 0.00112 3.13981 D45 -0.00082 0.00000 0.00000 0.00425 0.00425 0.00343 D46 -0.00016 -0.00001 0.00000 -0.00195 -0.00195 -0.00211 D47 -3.13184 -0.00005 0.00000 0.01145 0.01143 -3.12041 D48 3.13936 0.00000 0.00000 -0.00507 -0.00507 3.13429 D49 0.00768 -0.00004 0.00000 0.00832 0.00831 0.01599 Item Value Threshold Converged? Maximum Force 0.008132 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.944566 0.001800 NO RMS Displacement 0.165842 0.001200 NO Predicted change in Energy=-2.430668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199501 0.024642 -0.039540 2 6 0 -0.120945 -0.153335 2.666996 3 6 0 1.286909 0.031477 0.797064 4 6 0 2.072818 1.259928 1.133361 5 1 0 2.975505 1.294446 0.511723 6 1 0 1.500201 2.167970 0.942469 7 1 0 2.390792 1.255323 2.176106 8 1 0 1.696771 -0.924895 1.098104 9 17 0 -0.930148 -1.708892 2.477098 10 17 0 -1.367996 1.122135 2.739433 11 1 0 -0.203740 0.990570 -0.331903 12 6 0 -0.507478 -1.126149 -0.575118 13 6 0 -1.714704 -0.913146 -1.263523 14 6 0 -2.439265 -1.971922 -1.790166 15 6 0 -1.973728 -3.275433 -1.644312 16 6 0 -0.778719 -3.507634 -0.967877 17 6 0 -0.054169 -2.450281 -0.438540 18 1 0 0.881495 -2.653692 0.065647 19 1 0 -0.407626 -4.519598 -0.857021 20 1 0 -2.535308 -4.104621 -2.057494 21 1 0 -3.367650 -1.781567 -2.315286 22 1 0 -2.080621 0.100711 -1.381134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731245 0.000000 3 C 1.372009 2.347947 0.000000 4 C 2.531984 3.026870 1.496609 0.000000 5 H 3.102014 4.040950 2.127878 1.096572 0.000000 6 H 2.692585 3.315202 2.152032 1.090353 1.767798 7 H 3.350435 2.921320 2.148979 1.090159 1.764537 8 H 2.106578 2.522067 1.083170 2.217229 2.627637 9 Cl 3.258023 1.763697 3.281271 4.431402 5.304419 10 Cl 3.374053 1.785275 3.465668 3.799691 4.884505 11 H 1.086783 3.210728 2.101539 2.720711 3.303278 12 C 1.452923 3.406917 2.538269 3.907709 4.378547 13 C 2.458000 4.308870 3.761384 4.981227 5.479326 14 C 3.743534 5.343048 4.959006 6.273018 6.729605 15 C 4.264822 5.636282 5.246687 6.682776 7.072989 16 C 3.780965 4.989619 4.461742 5.939369 6.272430 17 C 2.519681 3.863260 3.079664 4.556379 4.909674 18 H 2.765800 3.744822 2.812376 4.227964 4.491286 19 H 4.656930 5.618287 5.130276 6.596752 6.864557 20 H 5.348096 6.615333 6.313886 7.758528 8.131412 21 H 4.600650 6.165660 5.885471 7.123380 7.595357 22 H 2.646624 4.504690 4.011185 4.991745 5.529224 6 7 8 9 10 6 H 0.000000 7 H 1.774242 0.000000 8 H 3.103011 2.529250 0.000000 9 Cl 4.826151 4.461592 3.068709 0.000000 10 Cl 3.542514 3.803099 4.034487 2.876672 0.000000 11 H 2.431812 3.618259 3.053829 3.962985 3.287234 12 C 4.145488 4.651947 2.774687 3.135963 4.096526 13 C 4.969435 5.778269 4.149166 3.903971 4.504024 14 C 6.334461 7.033909 5.152200 4.533891 5.589103 15 C 6.956310 7.360188 5.149605 4.530908 6.238809 16 C 6.407447 6.528107 4.131206 3.889249 5.960382 17 C 5.064730 5.152252 2.784577 3.133359 4.958609 18 H 4.939639 4.691738 2.172414 3.160664 5.144532 19 H 7.183421 7.097937 4.601401 4.391976 6.759138 20 H 8.039310 8.421332 6.162706 5.373880 7.189722 21 H 7.064544 7.909168 6.167128 5.377141 6.162815 22 H 4.742887 5.829289 4.633269 4.414092 4.304673 11 12 13 14 15 11 H 0.000000 12 C 2.152188 0.000000 13 C 2.602895 1.405939 0.000000 14 C 3.987538 2.433819 1.386849 0.000000 15 C 4.801464 2.812914 2.406760 1.391812 0.000000 16 C 4.579181 2.428847 2.773958 2.406654 1.392669 17 C 3.445751 1.406224 2.408476 2.782877 2.412357 18 H 3.823144 2.161761 3.396534 3.864751 3.385678 19 H 5.538888 3.406602 3.857486 3.389539 2.149523 20 H 5.863007 3.896258 3.389586 2.151533 1.083349 21 H 4.650685 3.411501 2.143033 1.083459 2.150549 22 H 2.327105 2.151657 1.084267 2.142835 3.388073 16 17 18 19 20 16 C 0.000000 17 C 1.386782 0.000000 18 H 2.133940 1.082150 0.000000 19 H 1.083546 2.140592 2.448419 0.000000 20 H 2.151573 3.393215 4.276385 2.477978 0.000000 21 H 3.390779 3.866330 4.948199 4.287784 2.481094 22 H 3.858223 3.391541 4.295817 4.941748 4.283576 21 22 21 H 0.000000 22 H 2.464154 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296414 1.297579 0.481682 2 6 0 1.975987 -0.572495 -0.586756 3 6 0 1.202981 1.642387 -0.488706 4 6 0 2.470387 2.390866 -0.217965 5 1 0 2.322936 3.451368 -0.454741 6 1 0 2.763043 2.319569 0.829956 7 1 0 3.288373 2.025223 -0.838973 8 1 0 0.908045 1.511794 -1.522735 9 17 0 0.590218 -1.515693 -1.135071 10 17 0 2.495356 -1.208800 0.998355 11 1 0 0.605589 1.430853 1.515001 12 6 0 -1.036290 0.747126 0.303117 13 6 0 -1.730770 0.286237 1.435347 14 6 0 -3.002246 -0.257037 1.327883 15 6 0 -3.616095 -0.352129 0.082376 16 6 0 -2.946091 0.101021 -1.051324 17 6 0 -1.673666 0.642318 -0.945976 18 1 0 -1.180950 1.005881 -1.838222 19 1 0 -3.421473 0.035967 -2.022844 20 1 0 -4.610662 -0.772692 -0.004856 21 1 0 -3.515979 -0.606518 2.215478 22 1 0 -1.257353 0.359704 2.408031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0462069 0.4674942 0.4237150 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 838.1530350033 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.38D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.988007 -0.146807 -0.011368 0.046474 Ang= -17.76 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.52862598 A.U. after 16 cycles NFock= 16 Conv=0.12D-08 -V/T= 2.0030 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 0.011557583 0.001001804 0.002948940 2 6 0.000500703 -0.000387150 0.000264366 3 6 -0.016339247 -0.002229539 -0.005624763 4 6 0.000467521 -0.002171699 -0.001569618 5 1 -0.000143282 0.000352597 0.000679691 6 1 -0.000361371 0.000293963 0.000005178 7 1 -0.000396786 -0.000346149 0.000611794 8 1 0.003904502 0.001118040 -0.000155373 9 17 -0.000928202 0.000053352 0.006212058 10 17 0.000329314 0.000438682 -0.000694287 11 1 -0.000382553 0.000110263 0.000491596 12 6 0.000934797 0.001769723 -0.000997193 13 6 0.000127113 0.000230391 -0.000043410 14 6 -0.000124236 0.000068564 -0.000026119 15 6 0.000030050 0.000101789 0.000028394 16 6 0.000407626 -0.000010220 -0.000303879 17 6 0.000561430 -0.000451801 -0.002081937 18 1 -0.000110240 0.000085269 0.000074939 19 1 -0.000015255 0.000011596 0.000034636 20 1 -0.000005544 -0.000001727 0.000008952 21 1 0.000022772 0.000008526 0.000029295 22 1 -0.000036695 -0.000046275 0.000106740 ------------------------------------------------------------------- Cartesian Forces: Max 0.016339247 RMS 0.002816666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017495266 RMS 0.003115410 Search for a saddle point. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07069 -0.01027 0.00316 0.00493 0.01103 Eigenvalues --- 0.01433 0.01555 0.01659 0.01714 0.02065 Eigenvalues --- 0.02231 0.02244 0.02416 0.02481 0.02563 Eigenvalues --- 0.02684 0.02791 0.04253 0.04406 0.04547 Eigenvalues --- 0.05581 0.07047 0.08703 0.10613 0.10931 Eigenvalues --- 0.11496 0.11769 0.11890 0.12258 0.12379 Eigenvalues --- 0.12763 0.13998 0.14523 0.15418 0.15471 Eigenvalues --- 0.17229 0.19196 0.19491 0.20159 0.22191 Eigenvalues --- 0.23038 0.26121 0.28924 0.29939 0.33210 Eigenvalues --- 0.33306 0.33909 0.34010 0.34343 0.35170 Eigenvalues --- 0.35321 0.35560 0.35721 0.35814 0.36552 Eigenvalues --- 0.40409 0.43321 0.44079 0.46098 0.50505 Eigenvectors required to have negative eigenvalues: R4 A10 D20 A7 D21 1 0.95697 -0.10641 -0.09512 0.09379 -0.09099 D22 R1 A5 A6 D17 1 -0.08995 -0.08816 0.07502 -0.05634 -0.04871 RFO step: Lambda0=1.013202824D-03 Lambda=-1.44393646D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.18505396 RMS(Int)= 0.01424457 Iteration 2 RMS(Cart)= 0.01672003 RMS(Int)= 0.00072404 Iteration 3 RMS(Cart)= 0.00015211 RMS(Int)= 0.00072003 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00072003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59272 -0.01046 0.00000 -0.00294 -0.00294 2.58978 R2 2.05372 0.00011 0.00000 0.00079 0.00079 2.05451 R3 2.74563 -0.00110 0.00000 -0.00570 -0.00570 2.73993 R4 4.43698 0.00465 0.00000 -0.19296 -0.19296 4.24402 R5 3.33290 -0.00029 0.00000 -0.00992 -0.00992 3.32299 R6 3.37368 0.00006 0.00000 -0.00536 -0.00536 3.36832 R7 2.82818 -0.00182 0.00000 0.00163 0.00163 2.82981 R8 2.04690 0.00045 0.00000 0.00192 0.00192 2.04882 R9 2.07222 -0.00049 0.00000 -0.00073 -0.00073 2.07149 R10 2.06047 0.00043 0.00000 0.00064 0.00064 2.06111 R11 2.06010 0.00047 0.00000 0.00312 0.00312 2.06322 R12 2.65684 -0.00005 0.00000 0.00032 0.00033 2.65717 R13 2.65738 0.00029 0.00000 0.00141 0.00141 2.65879 R14 2.62076 -0.00005 0.00000 0.00042 0.00042 2.62119 R15 2.04897 -0.00004 0.00000 -0.00023 -0.00023 2.04873 R16 2.63014 0.00003 0.00000 -0.00062 -0.00062 2.62952 R17 2.04744 -0.00003 0.00000 -0.00014 -0.00014 2.04731 R18 2.63176 0.00005 0.00000 0.00246 0.00246 2.63422 R19 2.04723 0.00000 0.00000 -0.00002 -0.00002 2.04721 R20 2.62064 -0.00017 0.00000 -0.00273 -0.00272 2.61791 R21 2.04760 -0.00001 0.00000 -0.00012 -0.00012 2.04748 R22 2.04497 -0.00008 0.00000 0.00109 0.00109 2.04605 A1 2.04169 -0.00240 0.00000 -0.00785 -0.00797 2.03372 A2 2.23239 0.00464 0.00000 0.01689 0.01677 2.24916 A3 2.00894 -0.00221 0.00000 -0.00856 -0.00868 2.00027 A4 1.83256 0.01750 0.00000 0.12303 0.12432 1.95687 A5 1.97678 -0.00444 0.00000 -0.08273 -0.08135 1.89542 A6 1.89021 -0.00335 0.00000 -0.00852 -0.00590 1.88430 A7 1.58080 0.01149 0.00000 0.09932 0.09814 1.67894 A8 2.16193 -0.00383 0.00000 -0.01847 -0.01609 2.14584 A9 2.05440 0.00454 0.00000 0.05134 0.04941 2.10381 A10 1.77269 -0.01081 0.00000 -0.11135 -0.11143 1.66125 A11 1.50680 0.00251 0.00000 0.01908 0.01547 1.52227 A12 2.05283 -0.00115 0.00000 -0.03281 -0.03332 2.01951 A13 1.90788 0.00108 0.00000 0.01028 0.01029 1.91817 A14 1.94815 -0.00017 0.00000 -0.00193 -0.00195 1.94619 A15 1.94403 -0.00100 0.00000 -0.01132 -0.01132 1.93271 A16 1.88268 -0.00017 0.00000 0.00032 0.00031 1.88298 A17 1.87786 0.00001 0.00000 -0.00041 -0.00038 1.87748 A18 1.90092 0.00028 0.00000 0.00345 0.00342 1.90433 A19 2.06953 -0.00100 0.00000 0.00091 0.00085 2.07038 A20 2.15694 0.00115 0.00000 -0.00079 -0.00084 2.15610 A21 2.05670 -0.00015 0.00000 -0.00004 -0.00007 2.05663 A22 2.11634 0.00009 0.00000 -0.00039 -0.00038 2.11596 A23 2.07665 -0.00005 0.00000 -0.00016 -0.00016 2.07649 A24 2.09019 -0.00004 0.00000 0.00055 0.00054 2.09074 A25 2.09493 -0.00003 0.00000 -0.00029 -0.00030 2.09463 A26 2.09162 0.00000 0.00000 0.00027 0.00027 2.09189 A27 2.09664 0.00003 0.00000 0.00003 0.00003 2.09667 A28 2.08755 0.00007 0.00000 0.00092 0.00092 2.08847 A29 2.09842 -0.00003 0.00000 -0.00030 -0.00030 2.09812 A30 2.09721 -0.00004 0.00000 -0.00063 -0.00063 2.09658 A31 2.10202 -0.00010 0.00000 -0.00116 -0.00116 2.10086 A32 2.09357 0.00006 0.00000 -0.00002 -0.00002 2.09354 A33 2.08759 0.00004 0.00000 0.00117 0.00117 2.08876 A34 2.10883 0.00012 0.00000 0.00094 0.00094 2.10977 A35 2.09552 -0.00014 0.00000 -0.00293 -0.00294 2.09257 A36 2.07861 0.00002 0.00000 0.00187 0.00186 2.08046 D1 1.63502 -0.00662 0.00000 -0.11408 -0.11517 1.51984 D2 -0.18663 -0.00075 0.00000 -0.04415 -0.04393 -0.23056 D3 3.13878 0.00214 0.00000 -0.04161 -0.04074 3.09804 D4 -1.48618 -0.00825 0.00000 -0.14391 -0.14501 -1.63119 D5 2.97536 -0.00237 0.00000 -0.07398 -0.07376 2.90160 D6 0.01758 0.00052 0.00000 -0.07144 -0.07057 -0.05300 D7 2.98563 -0.00004 0.00000 -0.07385 -0.07385 2.91178 D8 -0.15064 -0.00097 0.00000 -0.09238 -0.09238 -0.24302 D9 -0.13589 -0.00163 0.00000 -0.10321 -0.10321 -0.23910 D10 3.01102 -0.00257 0.00000 -0.12174 -0.12173 2.88928 D11 1.10215 0.00570 0.00000 0.06965 0.07100 1.17315 D12 -3.00260 0.00302 0.00000 0.05883 0.05673 -2.94587 D13 -0.95263 0.00197 0.00000 0.02529 0.02393 -0.92870 D14 -0.95681 0.00111 0.00000 0.04657 0.04932 -0.90749 D15 1.22163 -0.00156 0.00000 0.03574 0.03505 1.25668 D16 -3.01159 -0.00261 0.00000 0.00220 0.00225 -3.00934 D17 -1.72790 0.00239 0.00000 -0.14395 -0.14372 -1.87162 D18 0.35344 0.00278 0.00000 -0.13807 -0.13783 0.21561 D19 2.48246 0.00231 0.00000 -0.14305 -0.14279 2.33967 D20 2.83425 -0.00303 0.00000 -0.18269 -0.18253 2.65172 D21 -1.36759 -0.00265 0.00000 -0.17681 -0.17665 -1.54424 D22 0.76142 -0.00312 0.00000 -0.18179 -0.18160 0.57982 D23 1.23003 0.00006 0.00000 -0.13829 -0.13872 1.09131 D24 -2.97181 0.00045 0.00000 -0.13241 -0.13284 -3.10465 D25 -0.84280 -0.00002 0.00000 -0.13739 -0.13779 -0.98058 D26 -3.13455 -0.00057 0.00000 -0.00757 -0.00758 3.14106 D27 0.00680 -0.00064 0.00000 -0.01014 -0.01015 -0.00335 D28 0.00203 0.00032 0.00000 0.00988 0.00988 0.01192 D29 -3.13981 0.00025 0.00000 0.00731 0.00731 -3.13249 D30 3.13633 0.00072 0.00000 0.01010 0.01009 -3.13676 D31 -0.02878 0.00065 0.00000 0.00372 0.00372 -0.02506 D32 0.00003 -0.00021 0.00000 -0.00830 -0.00830 -0.00827 D33 3.11810 -0.00028 0.00000 -0.01468 -0.01467 3.10342 D34 -0.00201 -0.00021 0.00000 -0.00475 -0.00475 -0.00676 D35 3.14000 -0.00012 0.00000 -0.00385 -0.00385 3.13615 D36 3.13983 -0.00014 0.00000 -0.00215 -0.00216 3.13767 D37 -0.00134 -0.00005 0.00000 -0.00125 -0.00126 -0.00260 D38 -0.00011 -0.00002 0.00000 -0.00222 -0.00222 -0.00233 D39 -3.13776 0.00006 0.00000 0.00098 0.00099 -3.13678 D40 3.14107 -0.00011 0.00000 -0.00312 -0.00313 3.13794 D41 0.00341 -0.00003 0.00000 0.00008 0.00008 0.00349 D42 0.00215 0.00012 0.00000 0.00377 0.00377 0.00592 D43 -3.13423 0.00008 0.00000 0.00644 0.00645 -3.12778 D44 3.13981 0.00005 0.00000 0.00056 0.00057 3.14037 D45 0.00343 0.00000 0.00000 0.00324 0.00324 0.00667 D46 -0.00211 -0.00000 0.00000 0.00163 0.00163 -0.00048 D47 -3.12041 0.00006 0.00000 0.00802 0.00802 -3.11238 D48 3.13429 0.00004 0.00000 -0.00104 -0.00105 3.13324 D49 0.01599 0.00011 0.00000 0.00535 0.00535 0.02134 Item Value Threshold Converged? Maximum Force 0.017495 0.000450 NO RMS Force 0.003115 0.000300 NO Maximum Displacement 1.021254 0.001800 NO RMS Displacement 0.187608 0.001200 NO Predicted change in Energy=-8.365763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154725 -0.039178 -0.000236 2 6 0 0.007569 0.062147 2.748287 3 6 0 1.220970 -0.029227 0.860671 4 6 0 2.019777 1.203064 1.153567 5 1 0 3.001171 1.135321 0.669936 6 1 0 1.523404 2.099559 0.780038 7 1 0 2.187961 1.308628 2.227168 8 1 0 1.635649 -0.958492 1.234795 9 17 0 -0.910271 -1.413396 3.017523 10 17 0 -1.148592 1.412301 2.616135 11 1 0 -0.235111 0.929987 -0.301489 12 6 0 -0.532430 -1.174420 -0.584425 13 6 0 -1.770103 -0.960338 -1.216475 14 6 0 -2.473525 -2.007185 -1.793777 15 6 0 -1.952894 -3.297188 -1.761243 16 6 0 -0.722254 -3.529157 -1.148982 17 6 0 -0.020923 -2.485021 -0.568393 18 1 0 0.945739 -2.681622 -0.122067 19 1 0 -0.306433 -4.529527 -1.132206 20 1 0 -2.497430 -4.116443 -2.215031 21 1 0 -3.427706 -1.817698 -2.270600 22 1 0 -2.177397 0.043923 -1.247110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.754324 0.000000 3 C 1.370452 2.245838 0.000000 4 C 2.520485 2.809592 1.497472 0.000000 5 H 3.151323 3.799066 2.135806 1.096186 0.000000 6 H 2.656371 3.212913 2.151674 1.090694 1.767958 7 H 3.303326 2.565033 2.142952 1.091810 1.765309 8 H 2.136253 2.446019 1.084186 2.196924 2.562766 9 Cl 3.482751 1.758449 3.333184 4.348031 5.225562 10 Cl 3.263560 1.782438 3.282451 3.495919 4.591835 11 H 1.087201 3.180122 2.095443 2.697458 3.385166 12 C 1.449908 3.595507 2.544442 3.897025 4.403938 13 C 2.456162 4.463735 3.758726 4.965943 5.542147 14 C 3.741328 5.573895 4.960615 6.259576 6.776247 15 C 4.261200 5.955200 5.256179 6.673117 7.078173 16 C 3.777388 5.349655 4.479323 5.934170 6.239368 17 C 2.517101 4.182014 3.100878 4.553193 4.875796 18 H 2.760988 4.080118 2.841958 4.227480 4.406941 19 H 4.653736 6.019991 5.153370 6.595347 6.802828 20 H 5.344467 6.954866 6.323905 7.749178 8.132569 21 H 4.599076 6.365859 5.883339 7.108094 7.661432 22 H 2.645826 4.553856 3.999624 4.972236 5.628835 6 7 8 9 10 6 H 0.000000 7 H 1.778030 0.000000 8 H 3.093716 2.535683 0.000000 9 Cl 4.823894 4.199180 3.141141 0.000000 10 Cl 3.314082 3.360748 3.909061 2.863995 0.000000 11 H 2.372757 3.522606 3.070222 4.118631 3.095094 12 C 4.099653 4.633694 2.838442 3.629587 4.161054 13 C 4.918965 5.716044 4.196174 4.344111 4.550230 14 C 6.282142 6.992286 5.211268 5.093619 5.735474 15 C 6.904175 7.366658 5.227177 5.241406 6.479786 16 C 6.359759 6.578139 4.224976 4.676704 6.227028 17 C 5.022109 5.204431 2.885482 3.846831 5.157710 18 H 4.899713 4.794176 2.299180 3.861372 5.352026 19 H 7.137910 7.182719 4.703899 5.224475 7.075635 20 H 7.986002 8.433115 6.241498 6.099603 7.465021 21 H 7.011761 7.844715 6.218006 5.870705 6.285494 22 H 4.693708 5.720703 4.658756 4.681503 4.225584 11 12 13 14 15 11 H 0.000000 12 C 2.144057 0.000000 13 C 2.601294 1.406112 0.000000 14 C 3.983014 2.433901 1.387072 0.000000 15 C 4.790686 2.812252 2.406461 1.391482 0.000000 16 C 4.565032 2.428897 2.775135 2.408133 1.393968 17 C 3.432112 1.406972 2.409211 2.783011 2.411435 18 H 3.803988 2.161115 3.396520 3.865339 3.386428 19 H 5.522814 3.407034 3.858567 3.390600 2.150623 20 H 5.852024 3.895587 3.389265 2.151045 1.083338 21 H 4.649714 3.411688 2.143337 1.083387 2.150211 22 H 2.334906 2.151610 1.084143 2.143264 3.387883 16 17 18 19 20 16 C 0.000000 17 C 1.385341 0.000000 18 H 2.134261 1.082725 0.000000 19 H 1.083480 2.139955 2.450116 0.000000 20 H 2.152351 3.392056 4.277222 2.478632 0.000000 21 H 3.392136 3.866394 4.948695 4.288625 2.480469 22 H 3.859270 3.392137 4.295148 4.942687 4.283449 21 22 21 H 0.000000 22 H 2.465043 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109391 1.238820 0.346520 2 6 0 2.133353 -0.421798 -0.509183 3 6 0 1.022890 1.526312 -0.633789 4 6 0 2.227576 2.384021 -0.398229 5 1 0 2.091793 3.358811 -0.880898 6 1 0 2.393277 2.557241 0.665797 7 1 0 3.119493 1.924438 -0.828714 8 1 0 0.815307 1.281121 -1.669285 9 17 0 1.151843 -1.778900 -1.044958 10 17 0 2.588101 -0.709297 1.190122 11 1 0 0.401802 1.474389 1.366819 12 6 0 -1.216149 0.666138 0.215321 13 6 0 -1.866451 0.200918 1.371966 14 6 0 -3.135247 -0.356005 1.309013 15 6 0 -3.791911 -0.455266 0.086244 16 6 0 -3.169189 0.009832 -1.070928 17 6 0 -1.900273 0.562351 -1.009739 18 1 0 -1.445409 0.942532 -1.915750 19 1 0 -3.681379 -0.053398 -2.023605 20 1 0 -4.784742 -0.885589 0.033982 21 1 0 -3.613504 -0.711955 2.213611 22 1 0 -1.359625 0.279804 2.327094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0572978 0.4247274 0.3942770 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 825.0529892194 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.37D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997593 0.053145 0.013181 -0.042548 Ang= 7.95 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.52849649 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0030 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 0.010758289 -0.000397547 0.000280159 2 6 -0.002090789 0.001012547 -0.001462010 3 6 -0.009668669 0.000402719 0.002650859 4 6 0.003918484 0.000529861 -0.002168991 5 1 -0.000716278 0.000244967 -0.000561984 6 1 0.000021795 0.000418352 0.000536962 7 1 0.000354927 0.000225073 -0.001061689 8 1 0.001349385 -0.001288864 -0.004855418 9 17 -0.000824861 -0.003853023 -0.001141094 10 17 -0.002208044 0.003320709 0.002641353 11 1 0.000071294 0.000054810 0.001079684 12 6 -0.001343556 -0.001661139 0.002626622 13 6 -0.000080148 0.000351810 -0.000102742 14 6 0.000105962 -0.000037608 0.000025072 15 6 0.000156999 -0.000079633 0.000095371 16 6 -0.000534944 -0.000058507 -0.000130706 17 6 0.000865658 0.000413957 0.000861695 18 1 -0.000054777 0.000364879 0.000672447 19 1 -0.000011009 -0.000003740 0.000011905 20 1 0.000015740 0.000010034 -0.000051801 21 1 0.000018967 0.000021019 -0.000027004 22 1 -0.000104426 0.000009325 0.000081310 ------------------------------------------------------------------- Cartesian Forces: Max 0.010758289 RMS 0.002233889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011074743 RMS 0.002177359 Search for a saddle point. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07113 -0.00133 0.00331 0.00530 0.01196 Eigenvalues --- 0.01436 0.01566 0.01659 0.01714 0.02057 Eigenvalues --- 0.02231 0.02244 0.02426 0.02517 0.02566 Eigenvalues --- 0.02685 0.02791 0.04365 0.04463 0.04813 Eigenvalues --- 0.05584 0.07123 0.09473 0.10925 0.11490 Eigenvalues --- 0.11726 0.11888 0.12121 0.12379 0.12695 Eigenvalues --- 0.12827 0.14039 0.14531 0.15411 0.15639 Eigenvalues --- 0.17322 0.19201 0.19495 0.20187 0.22324 Eigenvalues --- 0.23420 0.26391 0.28975 0.29940 0.33211 Eigenvalues --- 0.33308 0.33920 0.34014 0.34346 0.35170 Eigenvalues --- 0.35321 0.35560 0.35722 0.35814 0.36564 Eigenvalues --- 0.40412 0.43337 0.44090 0.46115 0.50505 Eigenvectors required to have negative eigenvalues: R4 A10 A7 D20 D21 1 0.95795 -0.11267 0.09735 -0.09064 -0.08626 D22 R1 A5 A6 D5 1 -0.08544 -0.08471 0.06821 -0.05933 0.04709 RFO step: Lambda0=4.096900266D-05 Lambda=-4.21124567D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09862086 RMS(Int)= 0.01954016 Iteration 2 RMS(Cart)= 0.02020555 RMS(Int)= 0.00091776 Iteration 3 RMS(Cart)= 0.00050231 RMS(Int)= 0.00081701 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00081701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58978 -0.01107 0.00000 -0.05742 -0.05742 2.53236 R2 2.05451 -0.00028 0.00000 0.00078 0.00078 2.05530 R3 2.73993 -0.00065 0.00000 0.00317 0.00317 2.74310 R4 4.24402 0.00282 0.00000 -0.07676 -0.07676 4.16726 R5 3.32299 0.00349 0.00000 0.01324 0.01324 3.33623 R6 3.36832 0.00375 0.00000 0.01070 0.01070 3.37902 R7 2.82981 0.00244 0.00000 0.01164 0.01164 2.84145 R8 2.04882 -0.00005 0.00000 0.00426 0.00426 2.05307 R9 2.07149 -0.00041 0.00000 -0.00274 -0.00274 2.06875 R10 2.06111 0.00015 0.00000 0.00087 0.00087 2.06199 R11 2.06322 -0.00097 0.00000 -0.00080 -0.00080 2.06242 R12 2.65717 -0.00005 0.00000 -0.00043 -0.00043 2.65674 R13 2.65879 -0.00063 0.00000 -0.00100 -0.00100 2.65780 R14 2.62119 -0.00001 0.00000 -0.00025 -0.00026 2.62093 R15 2.04873 0.00005 0.00000 0.00013 0.00013 2.04886 R16 2.62952 0.00021 0.00000 0.00071 0.00070 2.63022 R17 2.04731 -0.00000 0.00000 0.00007 0.00007 2.04737 R18 2.63422 -0.00001 0.00000 -0.00158 -0.00158 2.63264 R19 2.04721 0.00001 0.00000 0.00005 0.00005 2.04726 R20 2.61791 0.00028 0.00000 0.00198 0.00198 2.61990 R21 2.04748 -0.00000 0.00000 0.00011 0.00011 2.04759 R22 2.04605 0.00016 0.00000 -0.00041 -0.00041 2.04565 A1 2.03372 0.00186 0.00000 0.01285 0.01227 2.04599 A2 2.24916 -0.00513 0.00000 -0.01957 -0.02014 2.22902 A3 2.00027 0.00329 0.00000 0.00720 0.00663 2.00690 A4 1.95687 -0.00693 0.00000 -0.02371 -0.02530 1.93157 A5 1.89542 0.00855 0.00000 0.12919 0.12771 2.02313 A6 1.88430 0.00037 0.00000 0.01985 0.01730 1.90160 A7 1.67894 -0.00502 0.00000 -0.01716 -0.01851 1.66042 A8 2.14584 0.00142 0.00000 0.01763 0.01469 2.16053 A9 2.10381 -0.00243 0.00000 -0.04002 -0.04171 2.06209 A10 1.66125 0.00688 0.00000 0.10969 0.10898 1.77024 A11 1.52227 0.00045 0.00000 0.04078 0.04095 1.56322 A12 2.01951 0.00062 0.00000 -0.00156 -0.00690 2.01261 A13 1.91817 -0.00046 0.00000 -0.01971 -0.01968 1.89848 A14 1.94619 0.00047 0.00000 0.00653 0.00648 1.95267 A15 1.93271 0.00079 0.00000 0.01154 0.01151 1.94423 A16 1.88298 -0.00021 0.00000 0.00211 0.00212 1.88510 A17 1.87748 -0.00002 0.00000 0.00013 0.00019 1.87767 A18 1.90433 -0.00060 0.00000 -0.00100 -0.00109 1.90324 A19 2.07038 0.00128 0.00000 0.00348 0.00346 2.07384 A20 2.15610 -0.00216 0.00000 -0.00569 -0.00571 2.15039 A21 2.05663 0.00089 0.00000 0.00209 0.00209 2.05872 A22 2.11596 -0.00056 0.00000 -0.00130 -0.00130 2.11466 A23 2.07649 0.00032 0.00000 0.00056 0.00056 2.07705 A24 2.09074 0.00024 0.00000 0.00074 0.00074 2.09147 A25 2.09463 0.00002 0.00000 0.00034 0.00034 2.09497 A26 2.09189 -0.00002 0.00000 0.00005 0.00005 2.09193 A27 2.09667 0.00001 0.00000 -0.00039 -0.00039 2.09628 A28 2.08847 0.00014 0.00000 0.00022 0.00022 2.08869 A29 2.09812 -0.00008 0.00000 -0.00031 -0.00030 2.09781 A30 2.09658 -0.00006 0.00000 0.00010 0.00010 2.09668 A31 2.10086 -0.00004 0.00000 0.00025 0.00025 2.10111 A32 2.09354 0.00002 0.00000 -0.00010 -0.00011 2.09344 A33 2.08876 0.00002 0.00000 -0.00014 -0.00014 2.08862 A34 2.10977 -0.00044 0.00000 -0.00155 -0.00156 2.10821 A35 2.09257 -0.00029 0.00000 -0.00137 -0.00139 2.09118 A36 2.08046 0.00074 0.00000 0.00320 0.00318 2.08364 D1 1.51984 0.00324 0.00000 0.01580 0.01574 1.53559 D2 -0.23056 -0.00202 0.00000 -0.10966 -0.10881 -0.33936 D3 3.09804 0.00053 0.00000 0.04872 0.04782 -3.13733 D4 -1.63119 0.00492 0.00000 0.08254 0.08255 -1.54864 D5 2.90160 -0.00034 0.00000 -0.04293 -0.04200 2.85960 D6 -0.05300 0.00221 0.00000 0.11546 0.11462 0.06163 D7 2.91178 -0.00017 0.00000 -0.05298 -0.05292 2.85886 D8 -0.24302 0.00012 0.00000 -0.06358 -0.06350 -0.30652 D9 -0.23910 0.00147 0.00000 0.01272 0.01265 -0.22645 D10 2.88928 0.00177 0.00000 0.00213 0.00206 2.89135 D11 1.17315 -0.00126 0.00000 -0.00843 -0.00814 1.16501 D12 -2.94587 0.00059 0.00000 0.02754 0.02687 -2.91899 D13 -0.92870 0.00118 0.00000 0.02798 0.03022 -0.89848 D14 -0.90749 -0.00307 0.00000 -0.10301 -0.10396 -1.01145 D15 1.25668 -0.00121 0.00000 -0.06704 -0.06895 1.18773 D16 -3.00934 -0.00062 0.00000 -0.06660 -0.06560 -3.07494 D17 -1.87162 0.00103 0.00000 -0.16052 -0.15981 -2.03143 D18 0.21561 0.00076 0.00000 -0.16668 -0.16599 0.04962 D19 2.33967 0.00086 0.00000 -0.15542 -0.15466 2.18501 D20 2.65172 0.00215 0.00000 -0.21783 -0.21842 2.43330 D21 -1.54424 0.00188 0.00000 -0.22400 -0.22460 -1.76884 D22 0.57982 0.00198 0.00000 -0.21274 -0.21327 0.36655 D23 1.09131 -0.00171 0.00000 -0.31581 -0.31597 0.77534 D24 -3.10465 -0.00198 0.00000 -0.32198 -0.32215 2.85638 D25 -0.98058 -0.00188 0.00000 -0.31072 -0.31083 -1.29141 D26 3.14106 0.00004 0.00000 -0.01503 -0.01507 3.12599 D27 -0.00335 0.00009 0.00000 -0.01466 -0.01469 -0.01804 D28 0.01192 -0.00022 0.00000 -0.00498 -0.00498 0.00694 D29 -3.13249 -0.00017 0.00000 -0.00461 -0.00460 -3.13710 D30 -3.13676 -0.00015 0.00000 0.01625 0.01623 -3.12053 D31 -0.02506 0.00012 0.00000 0.02716 0.02713 0.00207 D32 -0.00827 0.00015 0.00000 0.00574 0.00574 -0.00253 D33 3.10342 0.00041 0.00000 0.01665 0.01665 3.12007 D34 -0.00676 0.00012 0.00000 -0.00002 -0.00002 -0.00678 D35 3.13615 0.00010 0.00000 0.00108 0.00108 3.13723 D36 3.13767 0.00008 0.00000 -0.00039 -0.00040 3.13727 D37 -0.00260 0.00005 0.00000 0.00071 0.00070 -0.00190 D38 -0.00233 0.00005 0.00000 0.00440 0.00441 0.00208 D39 -3.13678 -0.00002 0.00000 0.00201 0.00201 -3.13477 D40 3.13794 0.00008 0.00000 0.00330 0.00330 3.14124 D41 0.00349 0.00000 0.00000 0.00090 0.00090 0.00439 D42 0.00592 -0.00012 0.00000 -0.00364 -0.00364 0.00228 D43 -3.12778 -0.00014 0.00000 -0.00527 -0.00527 -3.13305 D44 3.14037 -0.00004 0.00000 -0.00125 -0.00125 3.13912 D45 0.00667 -0.00007 0.00000 -0.00287 -0.00288 0.00379 D46 -0.00048 0.00002 0.00000 -0.00152 -0.00152 -0.00200 D47 -3.11238 -0.00023 0.00000 -0.01228 -0.01230 -3.12469 D48 3.13324 0.00004 0.00000 0.00010 0.00010 3.13335 D49 0.02134 -0.00021 0.00000 -0.01067 -0.01068 0.01066 Item Value Threshold Converged? Maximum Force 0.011075 0.000450 NO RMS Force 0.002177 0.000300 NO Maximum Displacement 0.431293 0.001800 NO RMS Displacement 0.111017 0.001200 NO Predicted change in Energy=-3.012946D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160084 0.003887 -0.008051 2 6 0 -0.090480 -0.005269 2.661206 3 6 0 1.181285 0.002518 0.859665 4 6 0 2.059135 1.195237 1.119868 5 1 0 3.081304 0.954602 0.810491 6 1 0 1.733280 2.070720 0.555979 7 1 0 2.086372 1.445453 2.181837 8 1 0 1.597745 -0.955059 1.159593 9 17 0 -0.980353 -1.524663 2.789292 10 17 0 -1.240361 1.355737 2.811995 11 1 0 -0.242561 0.970786 -0.301126 12 6 0 -0.531386 -1.143323 -0.567407 13 6 0 -1.780434 -0.948173 -1.182479 14 6 0 -2.474670 -2.006827 -1.748943 15 6 0 -1.933312 -3.288807 -1.722142 16 6 0 -0.694175 -3.501773 -1.122141 17 6 0 -0.000960 -2.445805 -0.550771 18 1 0 0.967773 -2.626775 -0.102850 19 1 0 -0.264978 -4.496547 -1.105786 20 1 0 -2.470413 -4.116551 -2.169406 21 1 0 -3.437667 -1.833144 -2.213997 22 1 0 -2.203332 0.049815 -1.208743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.681007 0.000000 3 C 1.340070 2.205220 0.000000 4 C 2.509564 2.904786 1.503631 0.000000 5 H 3.179214 3.795617 2.125783 1.094737 0.000000 6 H 2.657983 3.473876 2.162032 1.091156 1.768520 7 H 3.253353 2.659525 2.156242 1.091388 1.763920 8 H 2.085628 2.450928 1.086439 2.199599 2.443282 9 Cl 3.385586 1.765458 3.275427 4.407190 5.153588 10 Cl 3.426573 1.788100 3.392221 3.711567 4.779510 11 H 1.087616 3.122694 2.076612 2.714297 3.504859 12 C 1.451586 3.451595 2.506538 3.876411 4.399026 13 C 2.459941 4.303362 3.721015 4.963598 5.588290 14 C 3.743742 5.398149 4.920195 6.248095 6.796294 15 C 4.261720 5.778529 5.215292 6.642538 7.040393 16 C 3.776322 5.186878 4.441280 5.888058 6.152121 17 C 2.514254 4.034976 3.062894 4.504688 4.787082 18 H 2.753495 3.953757 2.808060 4.158592 4.257636 19 H 4.651839 5.864491 5.118228 6.538459 6.677181 20 H 5.344996 6.775067 6.283065 7.716944 8.088136 21 H 4.602683 6.189700 5.843952 7.106376 7.708180 22 H 2.651322 4.409499 3.966886 4.990296 5.729165 6 7 8 9 10 6 H 0.000000 7 H 1.777371 0.000000 8 H 3.088375 2.654467 0.000000 9 Cl 5.027751 4.312238 3.102734 0.000000 10 Cl 3.800441 3.387079 4.015602 2.892201 0.000000 11 H 2.418353 3.437200 3.037977 4.040085 3.291703 12 C 4.089106 4.594863 2.747940 3.407994 4.262430 13 C 4.947943 5.656877 4.110650 4.092363 4.642790 14 C 6.296499 6.940632 5.113743 4.802191 5.799354 15 C 6.881734 7.335675 5.120463 4.936940 6.527662 16 C 6.305657 6.566792 4.116426 4.392058 6.274644 17 C 4.963012 5.192879 2.775523 3.600519 5.224561 18 H 4.804842 4.801468 2.187524 3.657093 5.406716 19 H 7.062824 7.186422 4.598240 4.951311 7.109825 20 H 7.961223 8.404373 6.134099 5.790237 7.501554 21 H 7.046390 7.783801 6.124338 5.582692 6.344896 22 H 4.763950 5.643173 4.589878 4.467544 4.335790 11 12 13 14 15 11 H 0.000000 12 C 2.150298 0.000000 13 C 2.612325 1.405887 0.000000 14 C 3.993077 2.432698 1.386937 0.000000 15 C 4.798131 2.811034 2.406902 1.391855 0.000000 16 C 4.569661 2.428274 2.775693 2.407884 1.393132 17 C 3.434209 1.406445 2.410080 2.783444 2.411794 18 H 3.800877 2.159611 3.396461 3.865795 3.387726 19 H 5.526274 3.406601 3.859203 3.390442 2.149853 20 H 5.859589 3.894394 3.389500 2.151218 1.083366 21 H 4.661523 3.410803 2.143274 1.083422 2.150339 22 H 2.348740 2.151812 1.084211 2.143646 3.388641 16 17 18 19 20 16 C 0.000000 17 C 1.386391 0.000000 18 H 2.136972 1.082509 0.000000 19 H 1.083537 2.140861 2.453895 0.000000 20 H 2.151682 3.392575 4.279160 2.477827 0.000000 21 H 3.391639 3.866863 4.949211 4.288100 2.480225 22 H 3.859901 3.392859 4.294536 4.943402 4.284018 21 22 21 H 0.000000 22 H 2.465695 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156877 1.244294 0.497813 2 6 0 2.016500 -0.384725 -0.539441 3 6 0 1.040232 1.590531 -0.448543 4 6 0 2.217261 2.493589 -0.203607 5 1 0 2.096327 3.400801 -0.804266 6 1 0 2.291360 2.789955 0.843913 7 1 0 3.152523 2.019741 -0.506721 8 1 0 0.745386 1.483481 -1.488714 9 17 0 0.906687 -1.599562 -1.179226 10 17 0 2.711955 -0.984119 0.994955 11 1 0 0.466156 1.361343 1.533937 12 6 0 -1.160049 0.662348 0.313017 13 6 0 -1.793508 0.056236 1.412051 14 6 0 -3.059253 -0.498464 1.294625 15 6 0 -3.728826 -0.454229 0.075209 16 6 0 -3.120222 0.146916 -1.024355 17 6 0 -1.852918 0.697405 -0.910417 18 1 0 -1.401724 1.174486 -1.771024 19 1 0 -3.640699 0.190857 -1.973685 20 1 0 -4.720199 -0.881077 -0.017856 21 1 0 -3.526072 -0.963939 2.154403 22 1 0 -1.276534 0.023525 2.364512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0567377 0.4371960 0.3988888 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 828.1211324421 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.44D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998142 -0.058816 -0.013495 0.008450 Ang= -6.99 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.52835511 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0030 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 -0.019859822 0.002071181 -0.015676234 2 6 0.003372597 0.000338070 0.005789872 3 6 0.018690349 -0.001862816 0.015494701 4 6 -0.000480583 -0.001234447 -0.000073108 5 1 -0.000321008 0.001114591 -0.000204270 6 1 -0.000837342 0.000032945 0.000805218 7 1 0.000489002 -0.000533362 0.000203822 8 1 0.000329311 0.001472111 0.000605668 9 17 -0.000772837 0.000722222 -0.002231334 10 17 0.000416331 -0.001516963 -0.003756984 11 1 0.000358881 0.000011975 -0.000819264 12 6 -0.001228880 -0.000768192 -0.000526563 13 6 0.000429947 -0.000040786 -0.000225173 14 6 0.000004840 -0.000249025 0.000013739 15 6 -0.000209239 0.000082845 -0.000084589 16 6 0.000180139 0.000051348 0.000283615 17 6 -0.000710107 0.000467734 0.000524384 18 1 0.000150340 -0.000174237 -0.000073523 19 1 0.000000890 0.000000352 0.000018011 20 1 0.000020901 0.000007569 -0.000017673 21 1 -0.000014287 0.000005434 0.000007760 22 1 -0.000009424 0.000001448 -0.000058075 ------------------------------------------------------------------- Cartesian Forces: Max 0.019859822 RMS 0.004467809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026690881 RMS 0.002853808 Search for a saddle point. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07185 -0.00308 0.00332 0.00531 0.01198 Eigenvalues --- 0.01436 0.01563 0.01660 0.01715 0.02104 Eigenvalues --- 0.02231 0.02244 0.02431 0.02547 0.02597 Eigenvalues --- 0.02688 0.02792 0.04379 0.04476 0.05167 Eigenvalues --- 0.05922 0.07282 0.09598 0.10926 0.11495 Eigenvalues --- 0.11782 0.11893 0.12213 0.12380 0.12731 Eigenvalues --- 0.12876 0.14224 0.14536 0.15508 0.15755 Eigenvalues --- 0.17333 0.19208 0.19496 0.20192 0.22427 Eigenvalues --- 0.23430 0.27105 0.28980 0.30333 0.33217 Eigenvalues --- 0.33309 0.34004 0.34094 0.34372 0.35204 Eigenvalues --- 0.35322 0.35563 0.35735 0.35831 0.36577 Eigenvalues --- 0.40413 0.43372 0.44099 0.46136 0.50506 Eigenvectors required to have negative eigenvalues: R4 A10 A7 R1 A6 1 0.96063 -0.12049 0.09643 -0.08735 -0.06488 D20 A5 D21 D22 D2 1 -0.06425 0.06063 -0.05977 -0.05972 0.05338 RFO step: Lambda0=3.305357623D-04 Lambda=-4.98275467D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10560363 RMS(Int)= 0.01127726 Iteration 2 RMS(Cart)= 0.01121844 RMS(Int)= 0.00074761 Iteration 3 RMS(Cart)= 0.00016326 RMS(Int)= 0.00073247 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00073247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53236 0.02669 0.00000 0.12892 0.12892 2.66129 R2 2.05530 0.00010 0.00000 -0.00160 -0.00160 2.05369 R3 2.74310 0.00120 0.00000 -0.00548 -0.00548 2.73762 R4 4.16726 -0.00190 0.00000 0.07493 0.07493 4.24219 R5 3.33623 -0.00039 0.00000 0.00863 0.00863 3.34486 R6 3.37902 -0.00174 0.00000 0.00408 0.00408 3.38310 R7 2.84145 -0.00104 0.00000 -0.00268 -0.00268 2.83877 R8 2.05307 -0.00100 0.00000 -0.00408 -0.00408 2.04900 R9 2.06875 -0.00049 0.00000 -0.00310 -0.00310 2.06566 R10 2.06199 -0.00014 0.00000 -0.00043 -0.00043 2.06155 R11 2.06242 0.00009 0.00000 0.00259 0.00259 2.06501 R12 2.65674 -0.00014 0.00000 0.00035 0.00035 2.65709 R13 2.65780 -0.00043 0.00000 -0.00011 -0.00011 2.65769 R14 2.62093 0.00015 0.00000 0.00010 0.00010 2.62103 R15 2.04886 0.00001 0.00000 -0.00015 -0.00015 2.04871 R16 2.63022 -0.00018 0.00000 0.00005 0.00005 2.63028 R17 2.04737 0.00001 0.00000 -0.00011 -0.00011 2.04726 R18 2.63264 0.00008 0.00000 0.00132 0.00132 2.63396 R19 2.04726 -0.00001 0.00000 0.00001 0.00001 2.04727 R20 2.61990 -0.00015 0.00000 -0.00152 -0.00151 2.61838 R21 2.04759 -0.00000 0.00000 -0.00015 -0.00015 2.04744 R22 2.04565 0.00013 0.00000 0.00011 0.00011 2.04575 A1 2.04599 0.00021 0.00000 -0.01207 -0.01232 2.03367 A2 2.22902 0.00013 0.00000 -0.00525 -0.00552 2.22350 A3 2.00690 -0.00034 0.00000 0.01530 0.01501 2.02191 A4 1.93157 -0.00293 0.00000 -0.00576 -0.00827 1.92330 A5 2.02313 -0.00815 0.00000 -0.11501 -0.11757 1.90557 A6 1.90160 0.00241 0.00000 -0.00829 -0.01340 1.88820 A7 1.66042 -0.00025 0.00000 0.03365 0.03297 1.69339 A8 2.16053 -0.00059 0.00000 -0.03816 -0.03828 2.12225 A9 2.06209 0.00101 0.00000 0.01492 0.01329 2.07539 A10 1.77024 -0.00046 0.00000 -0.03016 -0.02982 1.74042 A11 1.56322 0.00026 0.00000 0.05282 0.05252 1.61574 A12 2.01261 -0.00022 0.00000 0.00670 0.00679 2.01940 A13 1.89848 0.00147 0.00000 0.02374 0.02372 1.92221 A14 1.95267 -0.00060 0.00000 -0.00591 -0.00596 1.94671 A15 1.94423 -0.00041 0.00000 -0.00399 -0.00401 1.94022 A16 1.88510 -0.00020 0.00000 0.00297 0.00291 1.88802 A17 1.87767 -0.00042 0.00000 -0.01145 -0.01144 1.86623 A18 1.90324 0.00018 0.00000 -0.00528 -0.00534 1.89790 A19 2.07384 0.00036 0.00000 0.00379 0.00378 2.07763 A20 2.15039 -0.00028 0.00000 -0.00733 -0.00734 2.14305 A21 2.05872 -0.00007 0.00000 0.00363 0.00363 2.06235 A22 2.11466 0.00004 0.00000 -0.00288 -0.00289 2.11177 A23 2.07705 0.00001 0.00000 0.00197 0.00197 2.07902 A24 2.09147 -0.00006 0.00000 0.00091 0.00091 2.09238 A25 2.09497 -0.00001 0.00000 -0.00012 -0.00013 2.09484 A26 2.09193 -0.00000 0.00000 0.00011 0.00011 2.09205 A27 2.09628 0.00001 0.00000 0.00001 0.00002 2.09630 A28 2.08869 -0.00013 0.00000 0.00187 0.00187 2.09056 A29 2.09781 0.00007 0.00000 -0.00101 -0.00101 2.09680 A30 2.09668 0.00006 0.00000 -0.00085 -0.00085 2.09583 A31 2.10111 0.00001 0.00000 -0.00117 -0.00117 2.09994 A32 2.09344 0.00000 0.00000 0.00018 0.00018 2.09362 A33 2.08862 -0.00002 0.00000 0.00100 0.00100 2.08962 A34 2.10821 0.00016 0.00000 -0.00130 -0.00131 2.10689 A35 2.09118 0.00010 0.00000 -0.00301 -0.00303 2.08815 A36 2.08364 -0.00026 0.00000 0.00450 0.00448 2.08812 D1 1.53559 0.00052 0.00000 0.04604 0.04578 1.58137 D2 -0.33936 0.00146 0.00000 0.07053 0.07085 -0.26851 D3 -3.13733 0.00080 0.00000 0.12604 0.12636 -3.01097 D4 -1.54864 0.00053 0.00000 0.09090 0.09039 -1.45825 D5 2.85960 0.00146 0.00000 0.11539 0.11546 2.97505 D6 0.06163 0.00080 0.00000 0.17089 0.17097 0.23259 D7 2.85886 0.00051 0.00000 0.02218 0.02201 2.88087 D8 -0.30652 0.00072 0.00000 0.02649 0.02631 -0.28022 D9 -0.22645 0.00050 0.00000 0.06694 0.06712 -0.15934 D10 2.89135 0.00071 0.00000 0.07124 0.07142 2.96276 D11 1.16501 -0.00210 0.00000 -0.04389 -0.04177 1.12324 D12 -2.91899 -0.00292 0.00000 -0.08122 -0.07977 -2.99876 D13 -0.89848 -0.00313 0.00000 -0.06539 -0.06477 -0.96325 D14 -1.01145 0.00359 0.00000 0.06384 0.06316 -0.94829 D15 1.18773 0.00278 0.00000 0.02650 0.02516 1.21290 D16 -3.07494 0.00256 0.00000 0.04234 0.04017 -3.03478 D17 -2.03143 -0.00011 0.00000 -0.21564 -0.21552 -2.24695 D18 0.04962 0.00023 0.00000 -0.20015 -0.20001 -0.15039 D19 2.18501 -0.00027 0.00000 -0.21412 -0.21396 1.97105 D20 2.43330 0.00077 0.00000 -0.22131 -0.22158 2.21171 D21 -1.76884 0.00111 0.00000 -0.20582 -0.20608 -1.97491 D22 0.36655 0.00061 0.00000 -0.21979 -0.22003 0.14652 D23 0.77534 0.00076 0.00000 -0.26794 -0.26783 0.50750 D24 2.85638 0.00110 0.00000 -0.25244 -0.25233 2.60406 D25 -1.29141 0.00059 0.00000 -0.26641 -0.26628 -1.55769 D26 3.12599 0.00018 0.00000 -0.00074 -0.00074 3.12526 D27 -0.01804 0.00016 0.00000 -0.00131 -0.00130 -0.01934 D28 0.00694 -0.00001 0.00000 -0.00467 -0.00468 0.00225 D29 -3.13710 -0.00003 0.00000 -0.00524 -0.00525 3.14084 D30 -3.12053 -0.00022 0.00000 -0.00026 -0.00025 -3.12078 D31 0.00207 -0.00020 0.00000 0.01158 0.01157 0.01364 D32 -0.00253 -0.00001 0.00000 0.00401 0.00402 0.00148 D33 3.12007 0.00001 0.00000 0.01586 0.01584 3.13591 D34 -0.00678 0.00002 0.00000 0.00106 0.00106 -0.00572 D35 3.13723 -0.00000 0.00000 0.00056 0.00056 3.13780 D36 3.13727 0.00003 0.00000 0.00163 0.00163 3.13890 D37 -0.00190 0.00002 0.00000 0.00113 0.00113 -0.00077 D38 0.00208 0.00000 0.00000 0.00333 0.00333 0.00541 D39 -3.13477 0.00000 0.00000 0.00062 0.00062 -3.13415 D40 3.14124 0.00002 0.00000 0.00383 0.00384 -3.13811 D41 0.00439 0.00002 0.00000 0.00112 0.00112 0.00552 D42 0.00228 -0.00003 0.00000 -0.00398 -0.00398 -0.00170 D43 -3.13305 -0.00001 0.00000 -0.00666 -0.00666 -3.13972 D44 3.13912 -0.00002 0.00000 -0.00127 -0.00127 3.13785 D45 0.00379 -0.00001 0.00000 -0.00395 -0.00395 -0.00016 D46 -0.00200 0.00003 0.00000 0.00024 0.00025 -0.00176 D47 -3.12469 0.00000 0.00000 -0.01147 -0.01149 -3.13618 D48 3.13335 0.00001 0.00000 0.00291 0.00292 3.13627 D49 0.01066 -0.00001 0.00000 -0.00880 -0.00882 0.00184 Item Value Threshold Converged? Maximum Force 0.026691 0.000450 NO RMS Force 0.002854 0.000300 NO Maximum Displacement 0.423736 0.001800 NO RMS Displacement 0.108105 0.001200 NO Predicted change in Energy=-3.861586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171835 0.013495 -0.066070 2 6 0 0.017866 -0.136990 2.717741 3 6 0 1.246406 0.003633 0.844144 4 6 0 2.031518 1.247668 1.148481 5 1 0 3.101408 1.054645 1.034723 6 1 0 1.760389 2.065960 0.479896 7 1 0 1.874478 1.570760 2.180502 8 1 0 1.752638 -0.933429 1.047392 9 17 0 -0.865463 -1.670375 2.755641 10 17 0 -1.176430 1.196508 2.739469 11 1 0 -0.225739 0.987981 -0.336951 12 6 0 -0.543023 -1.129761 -0.595824 13 6 0 -1.777020 -0.925407 -1.238105 14 6 0 -2.486393 -1.988437 -1.777078 15 6 0 -1.975827 -3.280556 -1.692887 16 6 0 -0.753882 -3.502211 -1.060051 17 6 0 -0.045182 -2.442713 -0.516854 18 1 0 0.905203 -2.626720 -0.032231 19 1 0 -0.352966 -4.506621 -0.994430 20 1 0 -2.525087 -4.111308 -2.119328 21 1 0 -3.437195 -1.810493 -2.264921 22 1 0 -2.175640 0.080411 -1.307174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.792124 0.000000 3 C 1.408294 2.244872 0.000000 4 C 2.541011 2.904246 1.502213 0.000000 5 H 3.298202 3.709551 2.140555 1.093098 0.000000 6 H 2.652206 3.591285 2.156397 1.090927 1.768876 7 H 3.220428 2.579155 2.153187 1.092757 1.756286 8 H 2.152999 2.536497 1.084282 2.201176 2.402453 9 Cl 3.445789 1.770022 3.303955 4.414797 5.111102 10 Cl 3.329923 1.790260 3.299294 3.581171 4.607188 11 H 1.086767 3.264360 2.128646 2.714619 3.599422 12 C 1.448687 3.504269 2.561278 3.914464 4.551064 13 C 2.460333 4.414968 3.786817 4.992295 5.734580 14 C 3.741852 5.468325 4.977243 6.280350 6.956299 15 C 4.255556 5.771522 5.254066 6.681093 7.211944 16 C 3.768971 5.117815 4.462966 5.932741 6.325842 17 C 2.506643 3.972775 3.083038 4.550267 4.953779 18 H 2.740385 3.814246 2.793423 4.203992 4.417483 19 H 4.644213 5.745555 5.126474 6.587083 6.854038 20 H 5.338844 6.757149 6.319737 7.756278 8.263931 21 H 4.602931 6.290071 5.907069 7.135159 7.864477 22 H 2.656211 4.588973 4.042829 5.009282 5.854985 6 7 8 9 10 6 H 0.000000 7 H 1.774909 0.000000 8 H 3.052614 2.751318 0.000000 9 Cl 5.102384 4.282876 3.211800 0.000000 10 Cl 3.806117 3.124188 3.997399 2.883744 0.000000 11 H 2.402911 3.329882 3.085806 4.127981 3.226710 12 C 4.083566 4.565644 2.829976 3.410066 4.115447 13 C 4.940959 5.590274 4.205003 4.163643 4.548003 14 C 6.290249 6.880954 5.201929 4.824326 5.679707 15 C 6.874993 7.305016 5.188409 4.859526 6.350505 16 C 6.300598 6.568448 4.162043 4.234097 6.057463 17 C 4.957997 5.202767 2.820808 3.461010 5.012712 18 H 4.797382 4.842987 2.179671 3.438326 5.160677 19 H 7.059655 7.209456 4.622803 4.729691 6.866278 20 H 7.954868 8.374402 6.198868 5.698932 7.321181 21 H 7.041008 7.707693 6.218925 5.642648 6.260753 22 H 4.756927 5.548737 4.690760 4.613923 4.315022 11 12 13 14 15 11 H 0.000000 12 C 2.156968 0.000000 13 C 2.622900 1.406071 0.000000 14 C 4.005445 2.430921 1.386988 0.000000 15 C 4.808511 2.807561 2.406881 1.391882 0.000000 16 C 4.578606 2.426621 2.778207 2.409820 1.393830 17 C 3.440149 1.406387 2.412817 2.784609 2.410898 18 H 3.799730 2.157749 3.397487 3.867147 3.389044 19 H 5.535261 3.405612 3.861658 3.391946 2.150525 20 H 5.870828 3.890921 3.389118 2.150631 1.083369 21 H 4.675679 3.409621 2.143341 1.083365 2.150326 22 H 2.359477 2.153131 1.084130 2.144181 3.388923 16 17 18 19 20 16 C 0.000000 17 C 1.385589 0.000000 18 H 2.139033 1.082566 0.000000 19 H 1.083457 2.140684 2.458219 0.000000 20 H 2.151797 3.391469 4.280989 2.477857 0.000000 21 H 3.393197 3.867971 4.950510 4.289023 2.479292 22 H 3.862337 3.395528 4.294838 4.945787 4.283949 21 22 21 H 0.000000 22 H 2.466642 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184323 1.343665 0.348967 2 6 0 2.039742 -0.549310 -0.528542 3 6 0 1.148303 1.506474 -0.664703 4 6 0 2.383959 2.333402 -0.450258 5 1 0 2.496753 3.058494 -1.260432 6 1 0 2.341080 2.880537 0.492571 7 1 0 3.281461 1.710029 -0.453948 8 1 0 0.852049 1.362778 -1.697782 9 17 0 0.837755 -1.767722 -0.979850 10 17 0 2.544217 -0.860976 1.160659 11 1 0 0.487828 1.617901 1.355815 12 6 0 -1.128562 0.743653 0.226440 13 6 0 -1.824771 0.380923 1.392954 14 6 0 -3.091995 -0.178601 1.323597 15 6 0 -3.696489 -0.382657 0.086551 16 6 0 -3.021539 -0.028961 -1.080540 17 6 0 -1.753714 0.526114 -1.014441 18 1 0 -1.241522 0.801422 -1.927576 19 1 0 -3.490114 -0.184942 -2.044898 20 1 0 -4.689062 -0.813185 0.030580 21 1 0 -3.610446 -0.454537 2.233953 22 1 0 -1.357099 0.541156 2.357811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0490224 0.4468598 0.4097280 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 830.3434828205 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.43D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997186 0.072657 0.009314 0.015976 Ang= 8.60 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.52652613 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0031 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 0.024428102 -0.003527774 0.024996173 2 6 -0.000319764 -0.000822658 -0.005506118 3 6 -0.024214078 0.001166624 -0.024706087 4 6 0.001162964 0.000904815 0.000880739 5 1 -0.000121344 0.000303834 -0.001015382 6 1 -0.000399153 0.000527626 0.000880850 7 1 0.000691960 -0.000005922 -0.000647781 8 1 -0.003950752 -0.000353808 0.003027116 9 17 0.001193628 0.000794234 -0.000178995 10 17 -0.000514079 0.000454252 0.001759785 11 1 -0.000376769 -0.000439175 0.001173498 12 6 0.003303847 0.002471281 -0.000342278 13 6 -0.000168968 -0.000162932 -0.000604052 14 6 0.000081053 0.000295888 0.000105488 15 6 0.000041007 -0.000154668 -0.000014643 16 6 0.000128972 0.000016247 0.000065811 17 6 -0.000929965 -0.000990118 0.000881536 18 1 -0.000127978 -0.000470883 -0.000734041 19 1 -0.000011772 -0.000003970 -0.000016334 20 1 -0.000002985 -0.000009142 0.000036200 21 1 -0.000003206 -0.000005945 0.000002601 22 1 0.000109280 0.000012192 -0.000044088 ------------------------------------------------------------------- Cartesian Forces: Max 0.024996173 RMS 0.006182507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036704721 RMS 0.003687488 Search for a saddle point. Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07193 -0.00503 0.00333 0.00517 0.01265 Eigenvalues --- 0.01437 0.01591 0.01660 0.01716 0.02180 Eigenvalues --- 0.02231 0.02244 0.02431 0.02551 0.02620 Eigenvalues --- 0.02689 0.02792 0.04379 0.04476 0.05142 Eigenvalues --- 0.05936 0.07331 0.09660 0.10926 0.11498 Eigenvalues --- 0.11807 0.11895 0.12319 0.12382 0.12747 Eigenvalues --- 0.12933 0.14129 0.14547 0.15450 0.15706 Eigenvalues --- 0.17373 0.19218 0.19496 0.20192 0.22302 Eigenvalues --- 0.23479 0.27969 0.28980 0.31296 0.33222 Eigenvalues --- 0.33311 0.34015 0.34262 0.34679 0.35320 Eigenvalues --- 0.35396 0.35578 0.35769 0.36059 0.36638 Eigenvalues --- 0.40415 0.43438 0.44108 0.46170 0.50507 Eigenvectors required to have negative eigenvalues: R4 A10 R1 A7 D20 1 -0.95935 0.11905 0.09669 -0.09364 0.06784 A5 D22 D21 A6 D2 1 -0.06452 0.06359 0.06319 0.06046 -0.05497 RFO step: Lambda0=7.985044306D-08 Lambda=-6.08105287D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09940726 RMS(Int)= 0.01357059 Iteration 2 RMS(Cart)= 0.01668574 RMS(Int)= 0.00039156 Iteration 3 RMS(Cart)= 0.00037270 RMS(Int)= 0.00016076 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00016076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66129 -0.03670 0.00000 -0.15813 -0.15813 2.50316 R2 2.05369 -0.00055 0.00000 0.00059 0.00059 2.05428 R3 2.73762 -0.00174 0.00000 0.00197 0.00197 2.73959 R4 4.24219 -0.00350 0.00000 -0.05498 -0.05498 4.18721 R5 3.34486 -0.00129 0.00000 -0.00838 -0.00838 3.33647 R6 3.38310 0.00070 0.00000 0.00840 0.00840 3.39150 R7 2.83877 0.00215 0.00000 0.01656 0.01656 2.85533 R8 2.04900 -0.00097 0.00000 -0.00252 -0.00252 2.04647 R9 2.06566 -0.00007 0.00000 -0.00267 -0.00267 2.06298 R10 2.06155 -0.00004 0.00000 0.00007 0.00007 2.06162 R11 2.06501 -0.00071 0.00000 -0.00179 -0.00179 2.06322 R12 2.65709 0.00035 0.00000 0.00033 0.00033 2.65742 R13 2.65769 0.00121 0.00000 0.00089 0.00090 2.65858 R14 2.62103 -0.00021 0.00000 -0.00090 -0.00090 2.62012 R15 2.04871 -0.00003 0.00000 0.00003 0.00003 2.04874 R16 2.63028 -0.00001 0.00000 0.00036 0.00036 2.63063 R17 2.04726 0.00000 0.00000 0.00001 0.00001 2.04727 R18 2.63396 -0.00017 0.00000 -0.00201 -0.00202 2.63194 R19 2.04727 -0.00001 0.00000 -0.00002 -0.00002 2.04725 R20 2.61838 -0.00008 0.00000 0.00159 0.00159 2.61998 R21 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 R22 2.04575 -0.00036 0.00000 -0.00041 -0.00041 2.04534 A1 2.03367 -0.00101 0.00000 0.00611 0.00589 2.03956 A2 2.22350 0.00160 0.00000 0.01682 0.01659 2.24009 A3 2.02191 -0.00057 0.00000 -0.01962 -0.01986 2.00205 A4 1.92330 -0.00167 0.00000 -0.02646 -0.02636 1.89694 A5 1.90557 0.00512 0.00000 0.02647 0.02656 1.93213 A6 1.88820 -0.00045 0.00000 -0.00501 -0.00482 1.88338 A7 1.69339 -0.00206 0.00000 -0.02578 -0.02595 1.66744 A8 2.12225 0.00088 0.00000 0.01813 0.01802 2.14027 A9 2.07539 -0.00107 0.00000 0.00051 -0.00056 2.07482 A10 1.74042 0.00227 0.00000 0.02358 0.02372 1.76414 A11 1.61574 -0.00152 0.00000 -0.04434 -0.04438 1.57136 A12 2.01940 0.00066 0.00000 -0.00142 -0.00144 2.01796 A13 1.92221 -0.00014 0.00000 0.00579 0.00577 1.92798 A14 1.94671 0.00043 0.00000 -0.00327 -0.00326 1.94345 A15 1.94022 0.00066 0.00000 0.00688 0.00686 1.94708 A16 1.88802 -0.00024 0.00000 0.00171 0.00171 1.88973 A17 1.86623 -0.00006 0.00000 -0.00147 -0.00151 1.86472 A18 1.89790 -0.00070 0.00000 -0.00983 -0.00982 1.88808 A19 2.07763 -0.00153 0.00000 -0.00857 -0.00861 2.06902 A20 2.14305 0.00234 0.00000 0.01241 0.01237 2.15542 A21 2.06235 -0.00081 0.00000 -0.00360 -0.00362 2.05873 A22 2.11177 0.00043 0.00000 0.00277 0.00278 2.11455 A23 2.07902 -0.00029 0.00000 -0.00204 -0.00205 2.07698 A24 2.09238 -0.00014 0.00000 -0.00073 -0.00073 2.09165 A25 2.09484 0.00011 0.00000 0.00008 0.00008 2.09492 A26 2.09205 -0.00005 0.00000 -0.00025 -0.00025 2.09180 A27 2.09630 -0.00006 0.00000 0.00017 0.00017 2.09647 A28 2.09056 -0.00006 0.00000 -0.00140 -0.00141 2.08915 A29 2.09680 0.00005 0.00000 0.00072 0.00072 2.09751 A30 2.09583 0.00002 0.00000 0.00069 0.00069 2.09652 A31 2.09994 0.00013 0.00000 0.00109 0.00109 2.10104 A32 2.09362 -0.00008 0.00000 0.00011 0.00011 2.09372 A33 2.08962 -0.00004 0.00000 -0.00119 -0.00119 2.08842 A34 2.10689 0.00020 0.00000 0.00105 0.00106 2.10795 A35 2.08815 0.00052 0.00000 0.00561 0.00560 2.09375 A36 2.08812 -0.00073 0.00000 -0.00670 -0.00671 2.08141 D1 1.58137 0.00116 0.00000 0.06116 0.06116 1.64253 D2 -0.26851 -0.00048 0.00000 0.04445 0.04468 -0.22383 D3 -3.01097 -0.00198 0.00000 -0.00482 -0.00474 -3.01571 D4 -1.45825 0.00089 0.00000 0.02144 0.02123 -1.43702 D5 2.97505 -0.00074 0.00000 0.00472 0.00475 2.97980 D6 0.23259 -0.00225 0.00000 -0.04454 -0.04467 0.18792 D7 2.88087 0.00056 0.00000 0.09901 0.09884 2.97971 D8 -0.28022 0.00071 0.00000 0.11313 0.11299 -0.16723 D9 -0.15934 0.00032 0.00000 0.05824 0.05838 -0.10096 D10 2.96276 0.00047 0.00000 0.07236 0.07253 3.03529 D11 1.12324 -0.00020 0.00000 -0.00469 -0.00426 1.11898 D12 -2.99876 0.00073 0.00000 0.01307 0.01306 -2.98571 D13 -0.96325 0.00139 0.00000 0.00533 0.00475 -0.95850 D14 -0.94829 -0.00177 0.00000 0.00111 0.00165 -0.94663 D15 1.21290 -0.00085 0.00000 0.01888 0.01897 1.23187 D16 -3.03478 -0.00019 0.00000 0.01114 0.01067 -3.02411 D17 -2.24695 0.00006 0.00000 -0.25928 -0.25919 -2.50614 D18 -0.15039 -0.00006 0.00000 -0.25539 -0.25531 -0.40571 D19 1.97105 -0.00019 0.00000 -0.26545 -0.26538 1.70566 D20 2.21171 0.00073 0.00000 -0.24993 -0.25000 1.96171 D21 -1.97491 0.00061 0.00000 -0.24604 -0.24612 -2.22103 D22 0.14652 0.00048 0.00000 -0.25609 -0.25619 -0.10966 D23 0.50750 0.00114 0.00000 -0.21127 -0.21125 0.29625 D24 2.60406 0.00102 0.00000 -0.20738 -0.20737 2.39669 D25 -1.55769 0.00089 0.00000 -0.21743 -0.21744 -1.77513 D26 3.12526 0.00020 0.00000 0.01120 0.01111 3.13637 D27 -0.01934 0.00018 0.00000 0.01282 0.01274 -0.00660 D28 0.00225 0.00002 0.00000 -0.00245 -0.00244 -0.00018 D29 3.14084 -0.00000 0.00000 -0.00084 -0.00081 3.14003 D30 -3.12078 -0.00014 0.00000 -0.00960 -0.00966 -3.13044 D31 0.01364 -0.00037 0.00000 -0.01526 -0.01534 -0.00169 D32 0.00148 0.00001 0.00000 0.00435 0.00435 0.00584 D33 3.13591 -0.00022 0.00000 -0.00131 -0.00132 3.13459 D34 -0.00572 -0.00001 0.00000 0.00024 0.00023 -0.00549 D35 3.13780 -0.00002 0.00000 0.00041 0.00041 3.13821 D36 3.13890 0.00001 0.00000 -0.00138 -0.00142 3.13749 D37 -0.00077 0.00000 0.00000 -0.00121 -0.00123 -0.00200 D38 0.00541 -0.00003 0.00000 0.00013 0.00014 0.00555 D39 -3.13415 -0.00000 0.00000 -0.00129 -0.00128 -3.13543 D40 -3.13811 -0.00001 0.00000 -0.00004 -0.00004 -3.13815 D41 0.00552 0.00001 0.00000 -0.00146 -0.00147 0.00405 D42 -0.00170 0.00005 0.00000 0.00177 0.00177 0.00007 D43 -3.13972 0.00007 0.00000 -0.00220 -0.00222 3.14125 D44 3.13785 0.00002 0.00000 0.00319 0.00320 3.14105 D45 -0.00016 0.00005 0.00000 -0.00078 -0.00079 -0.00095 D46 -0.00176 -0.00004 0.00000 -0.00407 -0.00408 -0.00584 D47 -3.13618 0.00018 0.00000 0.00155 0.00150 -3.13468 D48 3.13627 -0.00006 0.00000 -0.00011 -0.00010 3.13616 D49 0.00184 0.00016 0.00000 0.00551 0.00548 0.00732 Item Value Threshold Converged? Maximum Force 0.036705 0.000450 NO RMS Force 0.003687 0.000300 NO Maximum Displacement 0.354650 0.001800 NO RMS Displacement 0.108134 0.001200 NO Predicted change in Energy=-4.843639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185067 0.021340 -0.022581 2 6 0 0.068748 -0.246693 2.650497 3 6 0 1.234122 0.028543 0.786141 4 6 0 2.005314 1.287147 1.108971 5 1 0 3.070956 1.068778 1.201139 6 1 0 1.876782 2.042061 0.331935 7 1 0 1.687646 1.719544 2.059846 8 1 0 1.755892 -0.901589 0.974250 9 17 0 -0.725463 -1.822541 2.593709 10 17 0 -1.205701 1.008835 2.793280 11 1 0 -0.239971 0.987057 -0.284248 12 6 0 -0.528018 -1.120458 -0.560651 13 6 0 -1.736846 -0.896936 -1.243511 14 6 0 -2.459886 -1.948767 -1.785060 15 6 0 -1.989201 -3.253205 -1.663570 16 6 0 -0.794090 -3.495709 -0.990748 17 6 0 -0.072638 -2.446333 -0.442560 18 1 0 0.857079 -2.654878 0.070876 19 1 0 -0.423980 -4.509328 -0.893407 20 1 0 -2.549307 -4.076284 -2.090748 21 1 0 -3.390310 -1.752701 -2.304250 22 1 0 -2.104304 0.118153 -1.343222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.688999 0.000000 3 C 1.324613 2.215778 0.000000 4 C 2.489172 2.911916 1.510974 0.000000 5 H 3.304992 3.583902 2.151342 1.091684 0.000000 6 H 2.659115 3.726005 2.161844 1.090963 1.768855 7 H 3.078659 2.614534 2.165062 1.091807 1.753403 8 H 2.076767 2.466809 1.082948 2.207017 2.379752 9 Cl 3.327753 1.765586 3.245580 4.396789 4.971095 10 Cl 3.292181 1.794703 3.307917 3.636616 4.563804 11 H 1.087077 3.198464 2.058502 2.659403 3.629779 12 C 1.449729 3.380986 2.497837 3.873238 4.566101 13 C 2.455128 4.341231 3.715192 4.930330 5.740672 14 C 3.739443 5.381934 4.915946 6.227726 6.972315 15 C 4.259451 5.646719 5.211598 6.652663 7.245087 16 C 3.777000 4.955730 4.437491 5.926314 6.370047 17 C 2.516388 3.798079 3.056524 4.545768 4.993990 18 H 2.760883 3.615973 2.802591 4.235050 4.477093 19 H 4.653625 5.565258 5.114925 6.596220 6.907747 20 H 5.342718 6.633203 6.280161 7.729759 8.300334 21 H 4.597451 6.227572 5.840266 7.071316 7.873783 22 H 2.644746 4.561256 3.960720 4.926333 5.844722 6 7 8 9 10 6 H 0.000000 7 H 1.767899 0.000000 8 H 3.015337 2.837871 0.000000 9 Cl 5.179040 4.319083 3.102890 0.000000 10 Cl 4.077681 3.068304 3.966059 2.878740 0.000000 11 H 2.444046 3.122023 3.022296 4.051195 3.225568 12 C 4.072014 4.454412 2.760448 3.237575 4.030136 13 C 4.917118 5.430036 4.137355 4.074788 4.495527 14 C 6.262193 6.741056 5.146179 4.711451 5.592994 15 C 6.853298 7.218813 5.149166 4.665646 6.216298 16 C 6.288874 6.531768 4.134379 3.956328 5.897389 17 C 4.954368 5.168672 2.781566 3.167685 4.867513 18 H 4.813437 4.876619 2.167481 3.092234 5.008926 19 H 7.050933 7.209682 4.610398 4.412448 6.682280 20 H 7.930561 8.292817 6.165034 5.509075 7.177565 21 H 7.006565 7.542377 6.160873 5.576404 6.195434 22 H 4.728278 5.340806 4.616456 4.600753 4.325673 11 12 13 14 15 11 H 0.000000 12 C 2.144992 0.000000 13 C 2.590415 1.406245 0.000000 14 C 3.974861 2.432568 1.386510 0.000000 15 C 4.789796 2.810710 2.406685 1.392071 0.000000 16 C 4.571802 2.428496 2.776021 2.408077 1.392762 17 C 3.441109 1.406862 2.410756 2.783672 2.411456 18 H 3.820121 2.161426 3.398002 3.865921 3.386385 19 H 5.533098 3.406756 3.859476 3.390638 2.149630 20 H 5.850973 3.894061 3.389123 2.151225 1.083356 21 H 4.638029 3.410657 2.142765 1.083369 2.150602 22 H 2.313472 2.152035 1.084147 2.143320 3.388499 16 17 18 19 20 16 C 0.000000 17 C 1.386431 0.000000 18 H 2.135510 1.082350 0.000000 19 H 1.083457 2.140713 2.451518 0.000000 20 H 2.151245 3.392219 4.277438 2.477532 0.000000 21 H 3.391713 3.867035 4.949289 4.288190 2.480304 22 H 3.860168 3.393442 4.296413 4.943622 4.283705 21 22 21 H 0.000000 22 H 2.465255 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276567 1.352745 0.246077 2 6 0 1.971059 -0.601255 -0.489653 3 6 0 1.188160 1.459970 -0.708962 4 6 0 2.452491 2.270126 -0.541163 5 1 0 2.718402 2.761294 -1.479149 6 1 0 2.333752 3.037514 0.225138 7 1 0 3.299240 1.639386 -0.263266 8 1 0 0.902867 1.243523 -1.730986 9 17 0 0.689229 -1.740803 -0.908743 10 17 0 2.457473 -0.917854 1.208618 11 1 0 0.562580 1.692276 1.238374 12 6 0 -1.048951 0.771509 0.163131 13 6 0 -1.776778 0.585588 1.351923 14 6 0 -3.051409 0.040213 1.334778 15 6 0 -3.635351 -0.328147 0.125984 16 6 0 -2.930927 -0.152301 -1.062566 17 6 0 -1.653624 0.386643 -1.047451 18 1 0 -1.125213 0.521267 -1.982405 19 1 0 -3.381214 -0.437822 -2.005751 20 1 0 -4.633394 -0.749206 0.109254 21 1 0 -3.591971 -0.096537 2.263638 22 1 0 -1.326412 0.874936 2.294697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0606951 0.4653679 0.4265165 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 840.5400773637 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.32D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999478 0.028803 0.000572 0.014590 Ang= 3.70 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.52569238 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0029 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 -0.032676011 0.000338636 -0.024024526 2 6 -0.001739320 0.000387792 0.000116026 3 6 0.035147445 0.000504882 0.022269544 4 6 0.000874904 -0.000770984 0.001558720 5 1 -0.000136939 0.000117626 -0.000865534 6 1 -0.000443125 0.000197768 -0.000196949 7 1 -0.000075777 -0.000303545 -0.000114208 8 1 -0.000518369 -0.000663359 0.002825803 9 17 0.000637909 0.000196945 0.002907723 10 17 0.000410931 0.000316885 0.000431666 11 1 -0.001716611 0.000069232 -0.000039562 12 6 0.000018790 -0.000069022 -0.003096856 13 6 0.000143646 -0.000446451 0.000026495 14 6 -0.000100460 0.000148277 -0.000193968 15 6 0.000017861 -0.000017528 0.000130499 16 6 0.000019195 -0.000042984 -0.000217327 17 6 0.000189794 0.000146558 -0.000933830 18 1 -0.000062912 -0.000075123 -0.000550815 19 1 0.000042041 -0.000003733 -0.000049908 20 1 -0.000016024 -0.000014827 0.000020178 21 1 -0.000014399 -0.000021804 -0.000030985 22 1 -0.000002568 0.000004759 0.000027813 ------------------------------------------------------------------- Cartesian Forces: Max 0.035147445 RMS 0.007195218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044717072 RMS 0.004588415 Search for a saddle point. Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07191 -0.01153 0.00332 0.00520 0.01305 Eigenvalues --- 0.01439 0.01579 0.01660 0.01716 0.02180 Eigenvalues --- 0.02232 0.02244 0.02430 0.02550 0.02616 Eigenvalues --- 0.02689 0.02792 0.04377 0.04478 0.05179 Eigenvalues --- 0.05990 0.07341 0.09622 0.10926 0.11498 Eigenvalues --- 0.11801 0.11895 0.12347 0.12384 0.12759 Eigenvalues --- 0.13084 0.14134 0.14545 0.15449 0.15806 Eigenvalues --- 0.17373 0.19220 0.19496 0.20190 0.22303 Eigenvalues --- 0.23477 0.28315 0.28987 0.32218 0.33228 Eigenvalues --- 0.33316 0.34016 0.34288 0.34933 0.35321 Eigenvalues --- 0.35525 0.35623 0.35781 0.36466 0.38088 Eigenvalues --- 0.40415 0.43624 0.44171 0.46303 0.50512 Eigenvectors required to have negative eigenvalues: R4 A10 R1 A7 D20 1 0.95857 -0.11899 -0.09696 0.09420 -0.07191 D22 D21 A5 A6 D2 1 -0.06774 -0.06721 0.06481 -0.06022 0.05535 RFO step: Lambda0=7.094805543D-06 Lambda=-1.43642097D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13474829 RMS(Int)= 0.01307736 Iteration 2 RMS(Cart)= 0.02170801 RMS(Int)= 0.00071244 Iteration 3 RMS(Cart)= 0.00031565 RMS(Int)= 0.00065595 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00065595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50316 0.04472 0.00000 0.19177 0.19177 2.69492 R2 2.05428 0.00074 0.00000 -0.00114 -0.00114 2.05314 R3 2.73959 0.00200 0.00000 -0.01149 -0.01149 2.72810 R4 4.18721 0.00316 0.00000 -0.05296 -0.05296 4.13425 R5 3.33647 -0.00056 0.00000 -0.00285 -0.00285 3.33362 R6 3.39150 -0.00004 0.00000 0.00228 0.00228 3.39378 R7 2.85533 -0.00044 0.00000 -0.00791 -0.00791 2.84742 R8 2.04647 0.00081 0.00000 -0.00237 -0.00237 2.04410 R9 2.06298 -0.00023 0.00000 -0.00297 -0.00297 2.06001 R10 2.06162 0.00033 0.00000 0.00153 0.00153 2.06315 R11 2.06322 -0.00020 0.00000 -0.00201 -0.00201 2.06120 R12 2.65742 0.00006 0.00000 0.00456 0.00456 2.66197 R13 2.65858 0.00003 0.00000 0.00252 0.00252 2.66110 R14 2.62012 0.00000 0.00000 -0.00169 -0.00169 2.61843 R15 2.04874 0.00000 0.00000 -0.00001 -0.00001 2.04873 R16 2.63063 -0.00010 0.00000 0.00104 0.00103 2.63167 R17 2.04727 0.00002 0.00000 0.00008 0.00008 2.04735 R18 2.63194 -0.00013 0.00000 0.00074 0.00074 2.63268 R19 2.04725 0.00001 0.00000 -0.00009 -0.00009 2.04715 R20 2.61998 0.00012 0.00000 -0.00106 -0.00106 2.61892 R21 2.04744 0.00001 0.00000 0.00007 0.00007 2.04751 R22 2.04534 -0.00030 0.00000 -0.00079 -0.00079 2.04456 A1 2.03956 -0.00095 0.00000 -0.01151 -0.01214 2.02742 A2 2.24009 0.00419 0.00000 0.01007 0.00944 2.24953 A3 2.00205 -0.00316 0.00000 0.00480 0.00417 2.00622 A4 1.89694 0.00741 0.00000 0.05196 0.04923 1.94617 A5 1.93213 -0.00010 0.00000 0.07137 0.06876 2.00089 A6 1.88338 -0.00113 0.00000 0.00994 0.00541 1.88879 A7 1.66744 0.00526 0.00000 0.04779 0.04786 1.71530 A8 2.14027 -0.00137 0.00000 -0.01195 -0.01208 2.12819 A9 2.07482 0.00115 0.00000 -0.01465 -0.01407 2.06075 A10 1.76414 -0.00517 0.00000 -0.00946 -0.00919 1.75495 A11 1.57136 0.00032 0.00000 -0.05568 -0.05519 1.51617 A12 2.01796 0.00009 0.00000 0.03100 0.03051 2.04847 A13 1.92798 0.00004 0.00000 0.00402 0.00401 1.93199 A14 1.94345 -0.00037 0.00000 -0.00553 -0.00553 1.93792 A15 1.94708 -0.00024 0.00000 0.00090 0.00088 1.94796 A16 1.88973 0.00002 0.00000 -0.00406 -0.00406 1.88567 A17 1.86472 0.00039 0.00000 0.00688 0.00686 1.87157 A18 1.88808 0.00020 0.00000 -0.00197 -0.00198 1.88610 A19 2.06902 -0.00055 0.00000 -0.00490 -0.00491 2.06410 A20 2.15542 0.00107 0.00000 0.00818 0.00817 2.16360 A21 2.05873 -0.00053 0.00000 -0.00331 -0.00330 2.05543 A22 2.11455 0.00044 0.00000 0.00177 0.00177 2.11633 A23 2.07698 -0.00024 0.00000 -0.00109 -0.00109 2.07589 A24 2.09165 -0.00021 0.00000 -0.00068 -0.00068 2.09097 A25 2.09492 -0.00011 0.00000 0.00029 0.00028 2.09520 A26 2.09180 0.00008 0.00000 -0.00033 -0.00033 2.09147 A27 2.09647 0.00003 0.00000 0.00004 0.00004 2.09651 A28 2.08915 -0.00009 0.00000 -0.00104 -0.00105 2.08810 A29 2.09751 0.00005 0.00000 0.00061 0.00061 2.09812 A30 2.09652 0.00004 0.00000 0.00043 0.00043 2.09695 A31 2.10104 0.00008 0.00000 0.00129 0.00129 2.10233 A32 2.09372 -0.00003 0.00000 -0.00023 -0.00023 2.09350 A33 2.08842 -0.00005 0.00000 -0.00106 -0.00107 2.08736 A34 2.10795 0.00021 0.00000 0.00102 0.00101 2.10896 A35 2.09375 0.00008 0.00000 0.00109 0.00106 2.09481 A36 2.08141 -0.00029 0.00000 -0.00225 -0.00228 2.07913 D1 1.64253 -0.00390 0.00000 -0.03871 -0.03885 1.60368 D2 -0.22383 -0.00085 0.00000 -0.05699 -0.05717 -0.28100 D3 -3.01571 -0.00046 0.00000 -0.07790 -0.07792 -3.09363 D4 -1.43702 -0.00537 0.00000 -0.10888 -0.10880 -1.54582 D5 2.97980 -0.00232 0.00000 -0.12716 -0.12711 2.85269 D6 0.18792 -0.00193 0.00000 -0.14807 -0.14787 0.04005 D7 2.97971 0.00004 0.00000 0.07278 0.07295 3.05266 D8 -0.16723 -0.00061 0.00000 0.06662 0.06678 -0.10044 D9 -0.10096 -0.00147 0.00000 0.00436 0.00420 -0.09676 D10 3.03529 -0.00211 0.00000 -0.00180 -0.00197 3.03332 D11 1.11898 0.00297 0.00000 0.05229 0.05303 1.17200 D12 -2.98571 0.00183 0.00000 0.05196 0.05286 -2.93285 D13 -0.95850 0.00149 0.00000 0.07061 0.07234 -0.88616 D14 -0.94663 -0.00013 0.00000 -0.03362 -0.03512 -0.98176 D15 1.23187 -0.00127 0.00000 -0.03395 -0.03529 1.19658 D16 -3.02411 -0.00161 0.00000 -0.01529 -0.01581 -3.03992 D17 -2.50614 0.00130 0.00000 -0.20913 -0.20921 -2.71536 D18 -0.40571 0.00111 0.00000 -0.21521 -0.21529 -0.62100 D19 1.70566 0.00094 0.00000 -0.22096 -0.22104 1.48462 D20 1.96171 -0.00108 0.00000 -0.25743 -0.25755 1.70416 D21 -2.22103 -0.00127 0.00000 -0.26350 -0.26364 -2.48467 D22 -0.10966 -0.00144 0.00000 -0.26925 -0.26939 -0.37905 D23 0.29625 0.00113 0.00000 -0.19699 -0.19677 0.09948 D24 2.39669 0.00093 0.00000 -0.20307 -0.20286 2.19383 D25 -1.77513 0.00076 0.00000 -0.20882 -0.20860 -1.98373 D26 3.13637 -0.00035 0.00000 -0.00148 -0.00146 3.13491 D27 -0.00660 -0.00038 0.00000 0.00005 0.00007 -0.00653 D28 -0.00018 0.00026 0.00000 0.00430 0.00429 0.00411 D29 3.14003 0.00023 0.00000 0.00583 0.00582 -3.13733 D30 -3.13044 0.00043 0.00000 0.00201 0.00203 -3.12841 D31 -0.00169 0.00017 0.00000 -0.01067 -0.01067 -0.01236 D32 0.00584 -0.00021 0.00000 -0.00412 -0.00412 0.00172 D33 3.13459 -0.00047 0.00000 -0.01680 -0.01681 3.11777 D34 -0.00549 -0.00011 0.00000 0.00014 0.00014 -0.00535 D35 3.13821 -0.00007 0.00000 0.00041 0.00041 3.13862 D36 3.13749 -0.00007 0.00000 -0.00141 -0.00140 3.13609 D37 -0.00200 -0.00004 0.00000 -0.00113 -0.00112 -0.00312 D38 0.00555 -0.00010 0.00000 -0.00483 -0.00484 0.00072 D39 -3.13543 0.00004 0.00000 -0.00118 -0.00119 -3.13662 D40 -3.13815 -0.00014 0.00000 -0.00511 -0.00511 3.13992 D41 0.00405 -0.00000 0.00000 -0.00146 -0.00146 0.00259 D42 0.00007 0.00014 0.00000 0.00501 0.00501 0.00508 D43 3.14125 0.00021 0.00000 0.00599 0.00599 -3.13594 D44 3.14105 0.00001 0.00000 0.00136 0.00136 -3.14077 D45 -0.00095 0.00007 0.00000 0.00235 0.00235 0.00139 D46 -0.00584 0.00001 0.00000 -0.00048 -0.00047 -0.00631 D47 -3.13468 0.00027 0.00000 0.01209 0.01209 -3.12259 D48 3.13616 -0.00005 0.00000 -0.00146 -0.00145 3.13471 D49 0.00732 0.00021 0.00000 0.01111 0.01111 0.01843 Item Value Threshold Converged? Maximum Force 0.044717 0.000450 NO RMS Force 0.004588 0.000300 NO Maximum Displacement 0.689050 0.001800 NO RMS Displacement 0.149210 0.001200 NO Predicted change in Energy=-1.055226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077839 -0.003107 0.006085 2 6 0 0.199013 -0.154515 2.777536 3 6 0 1.224433 0.027005 0.853524 4 6 0 2.015047 1.289515 1.080266 5 1 0 3.038993 1.055650 1.372136 6 1 0 2.052178 1.896765 0.173717 7 1 0 1.582699 1.896668 1.876607 8 1 0 1.707655 -0.911497 1.089676 9 17 0 -0.561650 -1.735866 2.958339 10 17 0 -1.043725 1.104875 3.085482 11 1 0 -0.355232 0.960294 -0.248347 12 6 0 -0.590389 -1.143523 -0.574474 13 6 0 -1.779545 -0.923435 -1.296817 14 6 0 -2.467149 -1.972021 -1.886388 15 6 0 -1.982418 -3.272940 -1.776703 16 6 0 -0.805113 -3.512334 -1.071350 17 6 0 -0.118708 -2.466618 -0.474719 18 1 0 0.802782 -2.674520 0.052738 19 1 0 -0.420656 -4.521834 -0.987323 20 1 0 -2.515348 -4.094188 -2.240478 21 1 0 -3.381106 -1.776759 -2.434414 22 1 0 -2.157703 0.088424 -1.389008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.778228 0.000000 3 C 1.426091 2.187752 0.000000 4 C 2.564666 2.874705 1.506790 0.000000 5 H 3.428629 3.391921 2.149348 1.090113 0.000000 6 H 2.745110 3.797610 2.154832 1.091771 1.765641 7 H 3.061470 2.633175 2.161178 1.090742 1.755732 8 H 2.157694 2.387026 1.081692 2.222394 2.392052 9 Cl 3.482414 1.764078 3.275371 4.395391 4.824234 10 Cl 3.459510 1.795910 3.359759 3.662113 4.427930 11 H 1.086474 3.271996 2.140207 2.737119 3.762422 12 C 1.443650 3.582912 2.588994 3.930157 4.668839 13 C 2.448353 4.594158 3.814602 4.994658 5.853067 14 C 3.732967 5.671326 5.013083 6.287188 7.078303 15 C 4.256148 5.935007 5.300153 6.705072 7.339376 16 C 3.775599 5.205492 4.511221 5.969967 6.450911 17 C 2.517676 4.002990 3.128324 4.591234 5.078220 18 H 2.768423 3.760251 2.849085 4.270711 4.544845 19 H 4.653412 5.799278 5.175612 6.631693 6.974563 20 H 5.339346 6.933199 6.367342 7.780494 8.391813 21 H 4.589790 6.527890 5.939283 7.132565 7.983109 22 H 2.636723 4.793039 4.058517 4.995176 5.963647 6 7 8 9 10 6 H 0.000000 7 H 1.766422 0.000000 8 H 2.973888 2.919018 0.000000 9 Cl 5.270885 4.354731 3.053069 0.000000 10 Cl 4.323203 2.997736 3.952099 2.884159 0.000000 11 H 2.617391 3.024533 3.090212 4.194607 3.407248 12 C 4.097108 4.469101 2.846794 3.582242 4.319268 13 C 4.979769 5.415559 4.225643 4.499963 4.884671 14 C 6.295701 6.747455 5.235519 5.211341 6.017716 15 C 6.841633 7.265093 5.235377 5.177045 6.609633 16 C 6.242808 6.606769 4.212884 4.410613 6.217299 17 C 4.916536 5.240399 2.863797 3.537807 5.127011 18 H 4.740493 4.983024 2.236579 3.344437 5.185648 19 H 6.975767 7.308398 4.677409 4.832156 6.973937 20 H 7.910888 8.344743 6.249256 6.033765 7.586948 21 H 7.058165 7.531156 6.250070 6.085457 6.651046 22 H 4.841002 5.284372 4.699437 4.977434 4.721777 11 12 13 14 15 11 H 0.000000 12 C 2.141892 0.000000 13 C 2.583872 1.408656 0.000000 14 C 3.967599 2.435109 1.385614 0.000000 15 C 4.785799 2.813808 2.406579 1.392618 0.000000 16 C 4.569916 2.429868 2.775384 2.408156 1.393154 17 C 3.442516 1.408196 2.411564 2.784351 2.412205 18 H 3.826685 2.162931 3.399414 3.866027 3.385601 19 H 5.532096 3.407673 3.858865 3.390870 2.149874 20 H 5.846579 3.897110 3.389038 2.152045 1.083306 21 H 4.628851 3.412985 2.141795 1.083409 2.151155 22 H 2.304380 2.153517 1.084140 2.142096 3.388185 16 17 18 19 20 16 C 0.000000 17 C 1.385872 0.000000 18 H 2.133268 1.081932 0.000000 19 H 1.083493 2.139590 2.447671 0.000000 20 H 2.151818 3.392753 4.276013 2.478107 0.000000 21 H 3.392035 3.867758 4.949426 4.288796 2.481457 22 H 3.859516 3.394358 4.298484 4.942991 4.283358 21 22 21 H 0.000000 22 H 2.463432 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060549 1.323525 0.152500 2 6 0 2.110295 -0.469649 -0.396700 3 6 0 1.061142 1.393070 -0.861263 4 6 0 2.200531 2.376531 -0.790460 5 1 0 2.590215 2.587004 -1.786549 6 1 0 1.876510 3.320442 -0.347736 7 1 0 3.028360 1.990012 -0.194625 8 1 0 0.839083 0.957936 -1.826357 9 17 0 1.103816 -1.879418 -0.730650 10 17 0 2.705621 -0.592348 1.293218 11 1 0 0.298089 1.810471 1.094245 12 6 0 -1.239944 0.698872 0.101016 13 6 0 -2.013118 0.669907 1.278163 14 6 0 -3.272908 0.093275 1.296870 15 6 0 -3.800740 -0.466719 0.136186 16 6 0 -3.055174 -0.444034 -1.040459 17 6 0 -1.792051 0.125834 -1.060802 18 1 0 -1.239077 0.147629 -1.990491 19 1 0 -3.463122 -0.873587 -1.947663 20 1 0 -4.787277 -0.914143 0.146611 21 1 0 -3.846579 0.081315 2.215856 22 1 0 -1.608121 1.109277 2.182758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0490590 0.4190027 0.3849531 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 820.4620154519 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.57D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997280 0.061328 0.003995 -0.040695 Ang= 8.45 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.52432351 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0031 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 0.036197122 0.002321705 0.022652541 2 6 0.000990503 0.003025885 -0.001269558 3 6 -0.040337151 -0.004230493 -0.018314931 4 6 -0.000504520 -0.000076947 0.000068719 5 1 0.000044734 -0.000508364 0.000210068 6 1 -0.000134470 0.000003353 -0.000173296 7 1 -0.000311592 0.000700024 -0.000051933 8 1 0.001784549 0.000029214 -0.003190183 9 17 0.000267111 -0.000990695 -0.002627437 10 17 0.001916103 -0.001043471 -0.002881221 11 1 0.000306014 0.000513397 0.001262256 12 6 -0.000313040 0.000265763 0.003435272 13 6 -0.000611434 -0.000194369 0.000108181 14 6 0.000298557 0.000134869 -0.000378326 15 6 -0.000141281 0.000016681 -0.000059439 16 6 -0.000012960 0.000147204 0.000369225 17 6 0.000741373 -0.000341063 0.000103853 18 1 -0.000008083 0.000256363 0.000570320 19 1 0.000006263 0.000015561 -0.000032137 20 1 -0.000021055 0.000009922 0.000015148 21 1 0.000007977 -0.000019919 -0.000023128 22 1 -0.000164720 -0.000034619 0.000206005 ------------------------------------------------------------------- Cartesian Forces: Max 0.040337151 RMS 0.007659846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046013145 RMS 0.004732148 Search for a saddle point. Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07221 -0.00749 0.00332 0.00535 0.01286 Eigenvalues --- 0.01438 0.01603 0.01661 0.01718 0.02232 Eigenvalues --- 0.02243 0.02369 0.02430 0.02550 0.02623 Eigenvalues --- 0.02692 0.02792 0.04377 0.04479 0.05341 Eigenvalues --- 0.06139 0.07387 0.09644 0.10925 0.11498 Eigenvalues --- 0.11784 0.11894 0.12305 0.12381 0.12757 Eigenvalues --- 0.13079 0.14346 0.14551 0.15508 0.15961 Eigenvalues --- 0.17386 0.19225 0.19496 0.20193 0.22425 Eigenvalues --- 0.23518 0.28406 0.29005 0.32645 0.33233 Eigenvalues --- 0.33322 0.34016 0.34298 0.35011 0.35322 Eigenvalues --- 0.35540 0.35649 0.35786 0.36498 0.40415 Eigenvalues --- 0.40857 0.43894 0.44669 0.46878 0.50525 Eigenvectors required to have negative eigenvalues: R4 A10 R1 A7 D25 1 -0.96048 0.11902 0.10173 -0.09169 -0.06935 D24 A6 D23 D5 D2 1 -0.06918 0.06534 -0.06407 -0.05976 -0.05924 RFO step: Lambda0=3.211549044D-04 Lambda=-9.83596559D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08884286 RMS(Int)= 0.01547720 Iteration 2 RMS(Cart)= 0.02781482 RMS(Int)= 0.00067937 Iteration 3 RMS(Cart)= 0.00045250 RMS(Int)= 0.00055689 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00055689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69492 -0.04601 0.00000 -0.15216 -0.15216 2.54276 R2 2.05314 0.00004 0.00000 0.00371 0.00371 2.05685 R3 2.72810 -0.00184 0.00000 0.01137 0.01137 2.73947 R4 4.13425 -0.00753 0.00000 0.08633 0.08633 4.22059 R5 3.33362 0.00050 0.00000 0.00669 0.00669 3.34031 R6 3.39378 -0.00255 0.00000 -0.00963 -0.00963 3.38414 R7 2.84742 -0.00037 0.00000 0.01378 0.01378 2.86120 R8 2.04410 0.00008 0.00000 0.00273 0.00273 2.04684 R9 2.06001 0.00021 0.00000 -0.00222 -0.00222 2.05780 R10 2.06315 0.00014 0.00000 0.00193 0.00193 2.06507 R11 2.06120 0.00048 0.00000 0.00125 0.00125 2.06245 R12 2.66197 0.00029 0.00000 -0.00341 -0.00341 2.65856 R13 2.66110 0.00004 0.00000 -0.00181 -0.00181 2.65929 R14 2.61843 -0.00008 0.00000 0.00153 0.00153 2.61996 R15 2.04873 0.00001 0.00000 0.00022 0.00022 2.04895 R16 2.63167 0.00012 0.00000 -0.00156 -0.00156 2.63011 R17 2.04735 0.00000 0.00000 -0.00003 -0.00003 2.04732 R18 2.63268 0.00030 0.00000 0.00010 0.00010 2.63278 R19 2.04715 -0.00000 0.00000 0.00009 0.00009 2.04724 R20 2.61892 -0.00017 0.00000 0.00027 0.00027 2.61919 R21 2.04751 -0.00001 0.00000 -0.00003 -0.00003 2.04747 R22 2.04456 0.00022 0.00000 -0.00005 -0.00005 2.04451 A1 2.02742 0.00104 0.00000 0.01012 0.01001 2.03742 A2 2.24953 -0.00442 0.00000 -0.00328 -0.00340 2.24613 A3 2.00622 0.00339 0.00000 -0.00666 -0.00677 1.99945 A4 1.94617 -0.00629 0.00000 -0.02694 -0.02886 1.91731 A5 2.00089 -0.00584 0.00000 -0.08694 -0.08887 1.91202 A6 1.88879 0.00466 0.00000 0.00929 0.00543 1.89422 A7 1.71530 -0.00407 0.00000 -0.05205 -0.05231 1.66299 A8 2.12819 0.00055 0.00000 -0.00035 -0.00137 2.12682 A9 2.06075 -0.00014 0.00000 0.00709 0.00786 2.06862 A10 1.75495 0.00243 0.00000 -0.01910 -0.01953 1.73541 A11 1.51617 0.00160 0.00000 0.06142 0.06166 1.57783 A12 2.04847 -0.00038 0.00000 -0.00185 -0.00176 2.04670 A13 1.93199 -0.00065 0.00000 0.00085 0.00082 1.93280 A14 1.93792 -0.00023 0.00000 -0.01001 -0.01000 1.92792 A15 1.94796 0.00052 0.00000 0.01106 0.01104 1.95900 A16 1.88567 0.00041 0.00000 0.00327 0.00326 1.88893 A17 1.87157 0.00021 0.00000 0.00397 0.00392 1.87549 A18 1.88610 -0.00023 0.00000 -0.00908 -0.00905 1.87704 A19 2.06410 0.00153 0.00000 0.00443 0.00442 2.06852 A20 2.16360 -0.00196 0.00000 -0.00529 -0.00530 2.15830 A21 2.05543 0.00044 0.00000 0.00078 0.00077 2.05620 A22 2.11633 -0.00031 0.00000 0.00077 0.00077 2.11709 A23 2.07589 0.00018 0.00000 -0.00028 -0.00028 2.07561 A24 2.09097 0.00012 0.00000 -0.00049 -0.00049 2.09048 A25 2.09520 -0.00001 0.00000 -0.00125 -0.00126 2.09394 A26 2.09147 0.00003 0.00000 0.00098 0.00098 2.09246 A27 2.09651 -0.00002 0.00000 0.00028 0.00028 2.09679 A28 2.08810 0.00014 0.00000 0.00042 0.00041 2.08852 A29 2.09812 -0.00009 0.00000 -0.00008 -0.00008 2.09804 A30 2.09695 -0.00005 0.00000 -0.00034 -0.00033 2.09662 A31 2.10233 0.00000 0.00000 -0.00017 -0.00017 2.10216 A32 2.09350 -0.00001 0.00000 -0.00024 -0.00025 2.09325 A33 2.08736 0.00001 0.00000 0.00041 0.00041 2.08777 A34 2.10896 -0.00026 0.00000 -0.00050 -0.00050 2.10846 A35 2.09481 -0.00024 0.00000 0.00036 0.00036 2.09518 A36 2.07913 0.00051 0.00000 0.00011 0.00011 2.07925 D1 1.60368 0.00045 0.00000 -0.07832 -0.07821 1.52547 D2 -0.28100 0.00012 0.00000 -0.01812 -0.01827 -0.29926 D3 -3.09363 0.00007 0.00000 -0.03486 -0.03497 -3.12860 D4 -1.54582 0.00212 0.00000 -0.04878 -0.04857 -1.59440 D5 2.85269 0.00179 0.00000 0.01142 0.01137 2.86406 D6 0.04005 0.00175 0.00000 -0.00532 -0.00534 0.03472 D7 3.05266 -0.00066 0.00000 -0.01813 -0.01806 3.03461 D8 -0.10044 -0.00051 0.00000 -0.02672 -0.02664 -0.12709 D9 -0.09676 0.00099 0.00000 0.01118 0.01111 -0.08565 D10 3.03332 0.00113 0.00000 0.00259 0.00252 3.03584 D11 1.17200 -0.00168 0.00000 0.00328 0.00349 1.17549 D12 -2.93285 -0.00168 0.00000 -0.02002 -0.01846 -2.95131 D13 -0.88616 -0.00169 0.00000 -0.01143 -0.01004 -0.89620 D14 -0.98176 0.00167 0.00000 0.07993 0.07804 -0.90372 D15 1.19658 0.00167 0.00000 0.05663 0.05608 1.25266 D16 -3.03992 0.00166 0.00000 0.06522 0.06451 -2.97541 D17 -2.71536 -0.00113 0.00000 -0.26820 -0.26819 -2.98354 D18 -0.62100 -0.00119 0.00000 -0.27012 -0.27011 -0.89111 D19 1.48462 -0.00130 0.00000 -0.28103 -0.28105 1.20357 D20 1.70416 0.00198 0.00000 -0.19008 -0.19007 1.51409 D21 -2.48467 0.00192 0.00000 -0.19200 -0.19199 -2.67666 D22 -0.37905 0.00181 0.00000 -0.20291 -0.20293 -0.58198 D23 0.09948 -0.00105 0.00000 -0.24997 -0.24996 -0.15048 D24 2.19383 -0.00111 0.00000 -0.25189 -0.25188 1.94195 D25 -1.98373 -0.00121 0.00000 -0.26280 -0.26282 -2.24656 D26 3.13491 -0.00017 0.00000 -0.01324 -0.01327 3.12164 D27 -0.00653 -0.00008 0.00000 -0.01125 -0.01127 -0.01780 D28 0.00411 -0.00029 0.00000 -0.00515 -0.00514 -0.00104 D29 -3.13733 -0.00020 0.00000 -0.00315 -0.00315 -3.14048 D30 -3.12841 -0.00004 0.00000 0.00724 0.00722 -3.12120 D31 -0.01236 0.00018 0.00000 0.00638 0.00636 -0.00600 D32 0.00172 0.00011 0.00000 -0.00129 -0.00129 0.00043 D33 3.11777 0.00034 0.00000 -0.00215 -0.00215 3.11562 D34 -0.00535 0.00026 0.00000 0.00787 0.00786 0.00251 D35 3.13862 0.00012 0.00000 0.00393 0.00394 -3.14063 D36 3.13609 0.00017 0.00000 0.00585 0.00585 -3.14125 D37 -0.00312 0.00003 0.00000 0.00192 0.00192 -0.00120 D38 0.00072 -0.00004 0.00000 -0.00405 -0.00405 -0.00333 D39 -3.13662 -0.00012 0.00000 -0.00338 -0.00337 -3.13999 D40 3.13992 0.00010 0.00000 -0.00011 -0.00011 3.13981 D41 0.00259 0.00002 0.00000 0.00056 0.00056 0.00315 D42 0.00508 -0.00014 0.00000 -0.00233 -0.00233 0.00275 D43 -3.13594 -0.00007 0.00000 0.00229 0.00229 -3.13365 D44 -3.14077 -0.00006 0.00000 -0.00301 -0.00300 3.13941 D45 0.00139 0.00000 0.00000 0.00162 0.00162 0.00301 D46 -0.00631 0.00010 0.00000 0.00501 0.00501 -0.00130 D47 -3.12259 -0.00011 0.00000 0.00586 0.00585 -3.11674 D48 3.13471 0.00004 0.00000 0.00040 0.00040 3.13511 D49 0.01843 -0.00017 0.00000 0.00125 0.00125 0.01968 Item Value Threshold Converged? Maximum Force 0.046013 0.000450 NO RMS Force 0.004732 0.000300 NO Maximum Displacement 0.467938 0.001800 NO RMS Displacement 0.111859 0.001200 NO Predicted change in Energy=-7.539860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117898 -0.012491 0.056573 2 6 0 0.133836 -0.140872 2.764971 3 6 0 1.225158 -0.004605 0.821085 4 6 0 2.016176 1.262409 1.068909 5 1 0 2.955030 1.038502 1.573101 6 1 0 2.246064 1.760278 0.123676 7 1 0 1.471657 1.974212 1.691802 8 1 0 1.720146 -0.946368 1.024210 9 17 0 -0.656230 -1.716258 2.900721 10 17 0 -1.121933 1.133780 2.837860 11 1 0 -0.348786 0.951117 -0.139285 12 6 0 -0.567559 -1.145117 -0.534057 13 6 0 -1.790176 -0.921218 -1.193074 14 6 0 -2.482639 -1.958587 -1.798492 15 6 0 -1.971321 -3.252439 -1.758695 16 6 0 -0.761501 -3.496136 -1.112184 17 6 0 -0.067479 -2.460223 -0.506995 18 1 0 0.881345 -2.669265 -0.031017 19 1 0 -0.355744 -4.500395 -1.084919 20 1 0 -2.508500 -4.065632 -2.231778 21 1 0 -3.421928 -1.760110 -2.300571 22 1 0 -2.191621 0.085456 -1.225753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711486 0.000000 3 C 1.345573 2.233438 0.000000 4 C 2.500731 2.896382 1.514084 0.000000 5 H 3.384340 3.281861 2.155471 1.088940 0.000000 6 H 2.770614 3.879732 2.154864 1.092789 1.767605 7 H 2.907512 2.723057 2.175920 1.091403 1.757851 8 H 2.091804 2.489066 1.083138 2.228974 2.401234 9 Cl 3.404596 1.767618 3.285462 4.401107 4.732069 10 Cl 3.253717 1.790812 3.297292 3.604644 4.269698 11 H 1.088437 3.140075 2.076780 2.673888 3.722244 12 C 1.449667 3.519098 2.520121 3.878320 4.649401 13 C 2.455228 4.469551 3.740221 4.936912 5.831741 14 C 3.740501 5.565539 4.942468 6.231864 7.065297 15 C 4.261138 5.880229 5.236523 6.654271 7.333619 16 C 3.778242 5.204974 4.458153 5.925909 6.448744 17 C 2.518603 4.015679 3.076486 4.547865 5.069855 18 H 2.765677 3.843057 2.818634 4.237421 4.541023 19 H 4.654956 5.836675 5.132663 6.593549 6.978945 20 H 5.344386 6.881365 6.304928 7.730152 8.389245 21 H 4.597898 6.397274 5.867022 7.075450 7.968887 22 H 2.643450 4.624376 3.983972 4.935204 5.935477 6 7 8 9 10 6 H 0.000000 7 H 1.761957 0.000000 8 H 2.900601 3.006195 0.000000 9 Cl 5.312400 4.428200 3.124289 0.000000 10 Cl 4.370663 2.957445 3.961533 2.888520 0.000000 11 H 2.730775 2.777339 3.038856 4.055989 3.081317 12 C 4.097609 4.340859 2.775120 3.483068 4.107374 13 C 5.021502 5.229299 4.152028 4.321698 4.573619 14 C 6.315482 6.579172 5.162909 5.047484 5.736725 15 C 6.815936 7.146881 5.166184 5.079318 6.410046 16 C 6.180832 6.540186 4.150189 4.391179 6.096628 17 C 4.854158 5.183421 2.798562 3.537321 5.021631 18 H 4.637590 4.987830 2.187571 3.444916 5.167855 19 H 6.886663 7.278056 4.624808 4.871040 6.907905 20 H 7.880055 8.228963 6.181643 5.940791 7.393083 21 H 7.099031 7.336987 6.177157 5.891048 6.329933 22 H 4.931433 5.049666 4.629137 4.757245 4.330838 11 12 13 14 15 11 H 0.000000 12 C 2.144272 0.000000 13 C 2.587221 1.406850 0.000000 14 C 3.971482 2.434761 1.386424 0.000000 15 C 4.788005 2.812667 2.405688 1.391792 0.000000 16 C 4.571096 2.428814 2.773971 2.407777 1.393208 17 C 3.442612 1.407237 2.409756 2.784349 2.412255 18 H 3.825194 2.162267 3.397509 3.865931 3.385656 19 H 5.532924 3.406788 3.857434 3.390230 2.149757 20 H 5.848988 3.896013 3.388545 2.151290 1.083352 21 H 4.633154 3.412655 2.143107 1.083393 2.150567 22 H 2.307774 2.151820 1.084259 2.142623 3.387345 16 17 18 19 20 16 C 0.000000 17 C 1.386015 0.000000 18 H 2.133444 1.081906 0.000000 19 H 1.083475 2.139952 2.448293 0.000000 20 H 2.151702 3.392757 4.276008 2.477632 0.000000 21 H 3.391743 3.867739 4.949303 4.288176 2.480829 22 H 3.858230 3.392502 4.296394 4.941690 4.282993 21 22 21 H 0.000000 22 H 2.464753 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.172999 1.270083 0.211607 2 6 0 2.100468 -0.517252 -0.453566 3 6 0 1.071980 1.439017 -0.775236 4 6 0 2.256871 2.369749 -0.626167 5 1 0 2.773248 2.492024 -1.577057 6 1 0 1.928320 3.355054 -0.286436 7 1 0 2.985438 1.998513 0.096699 8 1 0 0.799653 1.139350 -1.779839 9 17 0 1.012626 -1.844307 -0.877831 10 17 0 2.551589 -0.680561 1.271782 11 1 0 0.472332 1.592548 1.207152 12 6 0 -1.152373 0.687143 0.140159 13 6 0 -1.867563 0.496252 1.336524 14 6 0 -3.148322 -0.034612 1.333189 15 6 0 -3.749401 -0.392876 0.130094 16 6 0 -3.059232 -0.211259 -1.066447 17 6 0 -1.779059 0.319958 -1.065144 18 1 0 -1.271561 0.473483 -2.008223 19 1 0 -3.525809 -0.481765 -2.006155 20 1 0 -4.750597 -0.806647 0.122931 21 1 0 -3.678651 -0.170978 2.268012 22 1 0 -1.402241 0.773957 2.275659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0485170 0.4369802 0.4043292 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 829.2113968990 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.32D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999109 -0.040467 -0.001415 0.011881 Ang= -4.84 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.52758438 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0030 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 -0.014810879 0.000996140 -0.011165188 2 6 0.000955529 0.000710596 -0.002771466 3 6 0.013011508 0.002003787 0.010824549 4 6 -0.000017240 -0.002703626 0.001629558 5 1 0.000285063 -0.000022931 0.000623697 6 1 0.000612735 -0.000677356 -0.000308249 7 1 -0.001237747 -0.000566971 -0.000518484 8 1 0.002313838 0.000785137 -0.000328466 9 17 0.000226068 0.000288616 -0.000849628 10 17 -0.000714192 -0.000081562 0.001855450 11 1 0.000347793 -0.000501082 -0.000967131 12 6 -0.001280648 -0.000771479 0.000981533 13 6 -0.000050912 0.000388238 0.000273058 14 6 -0.000035457 -0.000189293 0.000273130 15 6 -0.000058478 -0.000018128 -0.000145255 16 6 0.000031186 -0.000042962 0.000240594 17 6 0.000246130 0.000400486 -0.000271537 18 1 0.000137635 0.000019632 0.000624085 19 1 -0.000015313 -0.000018374 0.000031747 20 1 0.000032094 0.000002589 -0.000041466 21 1 0.000006630 0.000024779 0.000023314 22 1 0.000014657 -0.000026235 -0.000013844 ------------------------------------------------------------------- Cartesian Forces: Max 0.014810879 RMS 0.003197118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018473113 RMS 0.002039628 Search for a saddle point. Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07168 -0.00363 0.00332 0.00534 0.01419 Eigenvalues --- 0.01486 0.01602 0.01661 0.01721 0.02232 Eigenvalues --- 0.02244 0.02406 0.02436 0.02551 0.02623 Eigenvalues --- 0.02690 0.02792 0.04376 0.04479 0.05298 Eigenvalues --- 0.06222 0.07441 0.09586 0.10926 0.11497 Eigenvalues --- 0.11795 0.11895 0.12335 0.12382 0.12759 Eigenvalues --- 0.13238 0.14300 0.14576 0.15448 0.15874 Eigenvalues --- 0.17409 0.19233 0.19496 0.20195 0.22329 Eigenvalues --- 0.23543 0.28479 0.29007 0.32716 0.33232 Eigenvalues --- 0.33322 0.34016 0.34299 0.35022 0.35322 Eigenvalues --- 0.35542 0.35653 0.35787 0.36511 0.40416 Eigenvalues --- 0.41545 0.43940 0.44944 0.47243 0.50531 Eigenvectors required to have negative eigenvalues: R4 A10 R1 A7 D25 1 0.95769 -0.11764 -0.09423 0.09417 0.08555 D24 D23 A5 D5 D2 1 0.08500 0.07959 0.06805 0.06329 0.06279 RFO step: Lambda0=1.307363776D-04 Lambda=-5.20769178D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10836366 RMS(Int)= 0.01503319 Iteration 2 RMS(Cart)= 0.02279868 RMS(Int)= 0.00053660 Iteration 3 RMS(Cart)= 0.00041827 RMS(Int)= 0.00036238 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00036238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54276 0.01847 0.00000 0.04413 0.04413 2.58689 R2 2.05685 -0.00042 0.00000 -0.00168 -0.00168 2.05517 R3 2.73947 -0.00017 0.00000 0.00055 0.00055 2.74002 R4 4.22059 -0.00182 0.00000 0.05743 0.05743 4.27801 R5 3.34031 -0.00042 0.00000 -0.00210 -0.00210 3.33821 R6 3.38414 0.00052 0.00000 -0.00246 -0.00246 3.38168 R7 2.86120 -0.00328 0.00000 -0.01615 -0.01615 2.84506 R8 2.04684 0.00031 0.00000 0.00103 0.00103 2.04786 R9 2.05780 0.00054 0.00000 0.00087 0.00087 2.05866 R10 2.06507 0.00009 0.00000 0.00206 0.00206 2.06713 R11 2.06245 -0.00005 0.00000 -0.00003 -0.00003 2.06242 R12 2.65856 -0.00022 0.00000 -0.00130 -0.00130 2.65726 R13 2.65929 -0.00034 0.00000 0.00016 0.00016 2.65945 R14 2.61996 0.00011 0.00000 0.00072 0.00071 2.62067 R15 2.04895 -0.00003 0.00000 -0.00008 -0.00008 2.04887 R16 2.63011 0.00015 0.00000 0.00003 0.00003 2.63013 R17 2.04732 -0.00001 0.00000 0.00007 0.00007 2.04739 R18 2.63278 0.00016 0.00000 0.00064 0.00064 2.63342 R19 2.04724 0.00000 0.00000 0.00001 0.00001 2.04725 R20 2.61919 -0.00007 0.00000 -0.00036 -0.00035 2.61883 R21 2.04747 0.00001 0.00000 0.00010 0.00010 2.04757 R22 2.04451 0.00039 0.00000 0.00065 0.00065 2.04516 A1 2.03742 0.00164 0.00000 0.00698 0.00662 2.04404 A2 2.24613 -0.00222 0.00000 -0.01373 -0.01409 2.23204 A3 1.99945 0.00057 0.00000 0.00586 0.00550 2.00495 A4 1.91731 -0.00308 0.00000 -0.03574 -0.03574 1.88157 A5 1.91202 0.00594 0.00000 0.10195 0.10195 2.01397 A6 1.89422 -0.00102 0.00000 -0.00205 -0.00204 1.89218 A7 1.66299 -0.00060 0.00000 0.05015 0.05057 1.71356 A8 2.12682 0.00202 0.00000 0.02102 0.02153 2.14835 A9 2.06862 0.00006 0.00000 0.03103 0.03141 2.10002 A10 1.73541 -0.00011 0.00000 -0.04915 -0.05004 1.68537 A11 1.57783 0.00003 0.00000 -0.03273 -0.03468 1.54314 A12 2.04670 -0.00190 0.00000 -0.04286 -0.04434 2.00236 A13 1.93280 0.00047 0.00000 0.01710 0.01713 1.94994 A14 1.92792 -0.00023 0.00000 -0.00143 -0.00153 1.92639 A15 1.95900 -0.00178 0.00000 -0.02122 -0.02124 1.93776 A16 1.88893 -0.00002 0.00000 -0.00112 -0.00116 1.88777 A17 1.87549 0.00071 0.00000 0.00718 0.00728 1.88277 A18 1.87704 0.00093 0.00000 -0.00021 -0.00034 1.87670 A19 2.06852 0.00070 0.00000 0.00446 0.00444 2.07296 A20 2.15830 -0.00123 0.00000 -0.00583 -0.00585 2.15245 A21 2.05620 0.00053 0.00000 0.00154 0.00153 2.05773 A22 2.11709 -0.00041 0.00000 -0.00161 -0.00161 2.11549 A23 2.07561 0.00021 0.00000 0.00109 0.00108 2.07669 A24 2.09048 0.00020 0.00000 0.00053 0.00052 2.09101 A25 2.09394 0.00008 0.00000 0.00089 0.00088 2.09482 A26 2.09246 -0.00007 0.00000 -0.00053 -0.00053 2.09193 A27 2.09679 -0.00001 0.00000 -0.00036 -0.00036 2.09643 A28 2.08852 0.00002 0.00000 -0.00009 -0.00009 2.08842 A29 2.09804 -0.00000 0.00000 0.00002 0.00002 2.09806 A30 2.09662 -0.00002 0.00000 0.00009 0.00009 2.09670 A31 2.10216 -0.00012 0.00000 -0.00054 -0.00053 2.10163 A32 2.09325 0.00006 0.00000 -0.00001 -0.00001 2.09324 A33 2.08777 0.00006 0.00000 0.00055 0.00055 2.08832 A34 2.10846 -0.00010 0.00000 -0.00018 -0.00019 2.10827 A35 2.09518 -0.00013 0.00000 -0.00185 -0.00188 2.09329 A36 2.07925 0.00024 0.00000 0.00232 0.00229 2.08154 D1 1.52547 0.00096 0.00000 0.05648 0.05671 1.58218 D2 -0.29926 0.00097 0.00000 0.07691 0.07699 -0.22227 D3 -3.12860 0.00067 0.00000 0.05044 0.05012 -3.07848 D4 -1.59440 0.00167 0.00000 0.10929 0.10952 -1.48487 D5 2.86406 0.00169 0.00000 0.12972 0.12981 2.99387 D6 0.03472 0.00139 0.00000 0.10325 0.10294 0.13765 D7 3.03461 -0.00040 0.00000 -0.02584 -0.02582 3.00879 D8 -0.12709 -0.00008 0.00000 -0.01593 -0.01592 -0.14300 D9 -0.08565 0.00030 0.00000 0.02599 0.02598 -0.05967 D10 3.03584 0.00061 0.00000 0.03591 0.03588 3.07172 D11 1.17549 -0.00066 0.00000 0.02794 0.02804 1.20354 D12 -2.95131 0.00126 0.00000 0.05195 0.05112 -2.90019 D13 -0.89620 -0.00068 0.00000 -0.00264 -0.00192 -0.89812 D14 -0.90372 -0.00117 0.00000 -0.01015 -0.01004 -0.91376 D15 1.25266 0.00075 0.00000 0.01386 0.01303 1.26569 D16 -2.97541 -0.00120 0.00000 -0.04073 -0.04001 -3.01542 D17 -2.98354 -0.00073 0.00000 -0.23819 -0.23817 3.06148 D18 -0.89111 -0.00059 0.00000 -0.22944 -0.22940 -1.12051 D19 1.20357 -0.00076 0.00000 -0.24485 -0.24472 0.95884 D20 1.51409 -0.00054 0.00000 -0.27258 -0.27189 1.24220 D21 -2.67666 -0.00041 0.00000 -0.26383 -0.26313 -2.93979 D22 -0.58198 -0.00058 0.00000 -0.27924 -0.27845 -0.86044 D23 -0.15048 -0.00012 0.00000 -0.19965 -0.20047 -0.35095 D24 1.94195 0.00002 0.00000 -0.19090 -0.19171 1.75024 D25 -2.24656 -0.00015 0.00000 -0.20631 -0.20703 -2.45359 D26 3.12164 0.00021 0.00000 0.00629 0.00632 3.12796 D27 -0.01780 0.00018 0.00000 0.00434 0.00437 -0.01344 D28 -0.00104 -0.00007 0.00000 -0.00295 -0.00296 -0.00399 D29 -3.14048 -0.00010 0.00000 -0.00490 -0.00491 3.13780 D30 -3.12120 -0.00026 0.00000 -0.00732 -0.00729 -3.12849 D31 -0.00600 0.00003 0.00000 0.00545 0.00546 -0.00054 D32 0.00043 0.00006 0.00000 0.00256 0.00256 0.00299 D33 3.11562 0.00035 0.00000 0.01534 0.01532 3.13094 D34 0.00251 -0.00001 0.00000 -0.00030 -0.00029 0.00222 D35 -3.14063 0.00001 0.00000 -0.00035 -0.00035 -3.14098 D36 -3.14125 0.00002 0.00000 0.00167 0.00168 -3.13958 D37 -0.00120 0.00004 0.00000 0.00161 0.00162 0.00041 D38 -0.00333 0.00010 0.00000 0.00399 0.00399 0.00066 D39 -3.13999 0.00002 0.00000 0.00041 0.00041 -3.13958 D40 3.13981 0.00008 0.00000 0.00404 0.00405 -3.13933 D41 0.00315 -0.00001 0.00000 0.00047 0.00047 0.00362 D42 0.00275 -0.00010 0.00000 -0.00439 -0.00439 -0.00164 D43 -3.13365 -0.00015 0.00000 -0.00586 -0.00586 -3.13951 D44 3.13941 -0.00002 0.00000 -0.00081 -0.00081 3.13860 D45 0.00301 -0.00006 0.00000 -0.00229 -0.00229 0.00073 D46 -0.00130 0.00002 0.00000 0.00107 0.00107 -0.00023 D47 -3.11674 -0.00025 0.00000 -0.01153 -0.01154 -3.12827 D48 3.13511 0.00006 0.00000 0.00254 0.00254 3.13765 D49 0.01968 -0.00021 0.00000 -0.01006 -0.01007 0.00961 Item Value Threshold Converged? Maximum Force 0.018473 0.000450 NO RMS Force 0.002040 0.000300 NO Maximum Displacement 0.456175 0.001800 NO RMS Displacement 0.122472 0.001200 NO Predicted change in Energy=-3.729767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135583 0.029795 -0.053679 2 6 0 0.197474 -0.208061 2.742798 3 6 0 1.244004 0.030875 0.749660 4 6 0 2.002305 1.282755 1.102398 5 1 0 2.802074 1.082578 1.814498 6 1 0 2.446801 1.724177 0.205660 7 1 0 1.340543 2.030294 1.543286 8 1 0 1.774334 -0.892372 0.951475 9 17 0 -0.487048 -1.835479 2.801840 10 17 0 -1.111582 0.967930 3.068002 11 1 0 -0.320591 0.993009 -0.270217 12 6 0 -0.570545 -1.115000 -0.595161 13 6 0 -1.786364 -0.903473 -1.269200 14 6 0 -2.495493 -1.959973 -1.820708 15 6 0 -2.008014 -3.258937 -1.710324 16 6 0 -0.806576 -3.490208 -1.043217 17 6 0 -0.095726 -2.435808 -0.492353 18 1 0 0.841428 -2.635209 0.010884 19 1 0 -0.421967 -4.499446 -0.956322 20 1 0 -2.558583 -4.086280 -2.141645 21 1 0 -3.429832 -1.771914 -2.335944 22 1 0 -2.170331 0.106786 -1.355646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.807257 0.000000 3 C 1.368923 2.263828 0.000000 4 C 2.528057 2.858472 1.505540 0.000000 5 H 3.421784 3.051464 2.160449 1.089398 0.000000 6 H 2.877484 3.902574 2.147074 1.093877 1.768114 7 H 2.829174 2.784900 2.153332 1.091387 1.762894 8 H 2.132189 2.482662 1.083681 2.192243 2.387778 9 Cl 3.467117 1.766507 3.269749 4.336862 4.506465 10 Cl 3.490045 1.789508 3.435341 3.695810 4.111097 11 H 1.087550 3.284695 2.100906 2.713645 3.755675 12 C 1.449957 3.543214 2.532619 3.905188 4.691520 13 C 2.458122 4.529386 3.759246 4.975750 5.874296 14 C 3.742209 5.580937 4.955210 6.268175 7.108871 15 C 4.260896 5.831151 5.239275 6.679898 7.376318 16 C 3.775880 5.110237 4.451664 5.939247 6.488394 17 C 2.514983 3.938912 3.069527 4.557705 5.108605 18 H 2.757649 3.710670 2.795685 4.229595 4.573739 19 H 4.651843 5.699402 5.119535 6.599187 7.016471 20 H 5.344175 6.818667 6.306368 7.755776 8.432366 21 H 4.600769 6.434020 5.883514 7.117676 8.013173 22 H 2.649205 4.743719 4.011952 4.983550 5.977189 6 7 8 9 10 6 H 0.000000 7 H 1.762600 0.000000 8 H 2.802638 3.013369 0.000000 9 Cl 5.293276 4.457381 3.070367 0.000000 10 Cl 4.628931 3.076734 4.033476 2.884439 0.000000 11 H 2.901641 2.669105 3.071792 4.179185 3.430744 12 C 4.219789 4.256535 2.817819 3.473568 4.248539 13 C 5.196099 5.127828 4.196438 4.373811 4.771667 14 C 6.488867 6.477180 5.201557 5.041557 5.864069 15 C 6.953258 7.055124 5.195379 4.969828 6.442235 16 C 6.271680 6.463441 4.169970 4.198177 6.072079 17 C 4.925154 5.113977 2.822049 3.371236 5.029267 18 H 4.649667 4.936019 2.189179 3.192780 5.113005 19 H 6.950792 7.210546 4.634049 4.607031 6.823705 20 H 8.020294 8.135993 6.208270 5.813382 7.401302 21 H 7.295013 7.229225 6.218043 5.921220 6.487192 22 H 5.135322 4.942664 4.677767 4.887793 4.629382 11 12 13 14 15 11 H 0.000000 12 C 2.147503 0.000000 13 C 2.596748 1.406161 0.000000 14 C 3.981749 2.433386 1.386801 0.000000 15 C 4.795868 2.811827 2.406642 1.391807 0.000000 16 C 4.575254 2.428596 2.775293 2.408019 1.393547 17 C 3.443355 1.407323 2.410353 2.783852 2.412020 18 H 3.820113 2.161479 3.397472 3.865969 3.386874 19 H 5.536070 3.406902 3.858820 3.390516 2.150100 20 H 5.857476 3.895178 3.389357 2.151317 1.083357 21 H 4.645364 3.411361 2.143156 1.083431 2.150396 22 H 2.320579 2.151839 1.084217 2.143246 3.388249 16 17 18 19 20 16 C 0.000000 17 C 1.385828 0.000000 18 H 2.134964 1.082250 0.000000 19 H 1.083529 2.140163 2.450925 0.000000 20 H 2.152063 3.392623 4.277741 2.478069 0.000000 21 H 3.391924 3.867279 4.949398 4.288361 2.480547 22 H 3.859508 3.393235 4.296118 4.943036 4.283729 21 22 21 H 0.000000 22 H 2.465125 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106991 1.403184 0.186106 2 6 0 2.088318 -0.498024 -0.397367 3 6 0 1.056192 1.476689 -0.797543 4 6 0 2.285996 2.338514 -0.690348 5 1 0 2.953398 2.196147 -1.539520 6 1 0 2.007799 3.395609 -0.648813 7 1 0 2.846227 2.110147 0.218010 8 1 0 0.835506 1.124198 -1.798249 9 17 0 0.972188 -1.791619 -0.846157 10 17 0 2.609489 -0.762567 1.294004 11 1 0 0.362976 1.826593 1.154591 12 6 0 -1.186002 0.749539 0.128729 13 6 0 -1.947768 0.651666 1.306618 14 6 0 -3.197830 0.051198 1.306115 15 6 0 -3.719241 -0.470732 0.125925 16 6 0 -2.978653 -0.386859 -1.051558 17 6 0 -1.729761 0.213793 -1.053582 18 1 0 -1.176006 0.279867 -1.981081 19 1 0 -3.381091 -0.789981 -1.973280 20 1 0 -4.696260 -0.938789 0.121717 21 1 0 -3.766322 -0.011839 2.226259 22 1 0 -1.544198 1.055399 2.228386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0388792 0.4356014 0.4004097 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 826.4450270119 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.38D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999888 0.014770 0.002596 -0.000318 Ang= 1.72 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.52857868 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0030 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 0.002772888 -0.000877139 0.006369596 2 6 0.000057519 -0.001161368 0.001475886 3 6 -0.002185451 0.001456058 0.001390091 4 6 -0.001828541 0.002541071 -0.002287703 5 1 -0.001068752 -0.001126033 0.000286186 6 1 0.001061478 -0.000187735 -0.000271656 7 1 0.000264898 0.000900986 -0.000642195 8 1 -0.002221734 -0.001449613 -0.002335659 9 17 -0.000209899 0.001065443 -0.000185742 10 17 0.001740870 -0.001345394 -0.003041041 11 1 0.000404496 0.000217084 0.000440613 12 6 0.001620308 0.000155955 -0.000567009 13 6 -0.000337793 -0.000087327 -0.000251850 14 6 0.000006930 0.000350185 0.000286785 15 6 0.000298358 -0.000328109 0.000151872 16 6 -0.000388567 -0.000122333 -0.000398834 17 6 0.000119468 -0.000066105 -0.000026602 18 1 -0.000122104 -0.000006003 -0.000296666 19 1 -0.000008348 0.000000433 0.000008613 20 1 0.000010601 0.000006800 -0.000006956 21 1 0.000001549 0.000020426 0.000007191 22 1 0.000011827 0.000042717 -0.000104921 ------------------------------------------------------------------- Cartesian Forces: Max 0.006369596 RMS 0.001312456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007453864 RMS 0.001283658 Search for a saddle point. Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07117 -0.00256 0.00332 0.00534 0.01429 Eigenvalues --- 0.01593 0.01661 0.01694 0.01730 0.02233 Eigenvalues --- 0.02244 0.02421 0.02460 0.02552 0.02656 Eigenvalues --- 0.02711 0.02792 0.04377 0.04486 0.05336 Eigenvalues --- 0.06405 0.07559 0.09601 0.10926 0.11499 Eigenvalues --- 0.11809 0.11900 0.12372 0.12401 0.12763 Eigenvalues --- 0.13297 0.14375 0.14696 0.15500 0.15927 Eigenvalues --- 0.17416 0.19235 0.19497 0.20194 0.22395 Eigenvalues --- 0.23586 0.28485 0.29006 0.32735 0.33232 Eigenvalues --- 0.33323 0.34017 0.34300 0.35023 0.35322 Eigenvalues --- 0.35543 0.35653 0.35787 0.36515 0.40417 Eigenvalues --- 0.41684 0.43952 0.45004 0.47339 0.50533 Eigenvectors required to have negative eigenvalues: R4 A10 R1 D25 D24 1 0.95667 -0.11503 -0.09630 0.09612 0.09416 A7 D23 A6 A5 D2 1 0.09087 0.08966 -0.06358 0.05780 0.05769 RFO step: Lambda0=1.146001042D-04 Lambda=-4.27874666D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10388122 RMS(Int)= 0.02110884 Iteration 2 RMS(Cart)= 0.03099518 RMS(Int)= 0.00080728 Iteration 3 RMS(Cart)= 0.00079503 RMS(Int)= 0.00032870 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00032870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58689 -0.00685 0.00000 -0.02913 -0.02913 2.55776 R2 2.05517 -0.00007 0.00000 0.00002 0.00002 2.05519 R3 2.74002 -0.00012 0.00000 0.00358 0.00358 2.74360 R4 4.27801 -0.00212 0.00000 0.14429 0.14429 4.42230 R5 3.33821 -0.00091 0.00000 -0.00611 -0.00611 3.33210 R6 3.38168 -0.00271 0.00000 -0.01363 -0.01363 3.36805 R7 2.84506 0.00029 0.00000 -0.00515 -0.00515 2.83991 R8 2.04786 -0.00029 0.00000 0.00000 0.00000 2.04786 R9 2.05866 -0.00039 0.00000 -0.00274 -0.00274 2.05592 R10 2.06713 0.00058 0.00000 0.00402 0.00402 2.07115 R11 2.06242 0.00020 0.00000 0.00038 0.00038 2.06280 R12 2.65726 0.00033 0.00000 0.00026 0.00026 2.65752 R13 2.65945 0.00023 0.00000 -0.00160 -0.00160 2.65785 R14 2.62067 -0.00025 0.00000 -0.00017 -0.00017 2.62050 R15 2.04887 0.00004 0.00000 0.00005 0.00005 2.04892 R16 2.63013 0.00018 0.00000 0.00022 0.00022 2.63035 R17 2.04739 -0.00000 0.00000 0.00001 0.00001 2.04740 R18 2.63342 -0.00036 0.00000 -0.00134 -0.00134 2.63208 R19 2.04725 -0.00001 0.00000 -0.00003 -0.00003 2.04721 R20 2.61883 0.00033 0.00000 0.00138 0.00138 2.62022 R21 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R22 2.04516 -0.00024 0.00000 -0.00009 -0.00009 2.04507 A1 2.04404 -0.00118 0.00000 -0.00261 -0.00272 2.04132 A2 2.23204 0.00103 0.00000 0.00593 0.00583 2.23787 A3 2.00495 0.00019 0.00000 -0.00169 -0.00179 2.00316 A4 1.88157 0.00114 0.00000 0.01323 0.01246 1.89403 A5 2.01397 -0.00745 0.00000 -0.09461 -0.09536 1.91861 A6 1.89218 0.00136 0.00000 -0.00543 -0.00700 1.88518 A7 1.71356 -0.00182 0.00000 -0.06712 -0.06740 1.64615 A8 2.14835 -0.00137 0.00000 -0.00620 -0.00598 2.14237 A9 2.10002 -0.00109 0.00000 -0.04138 -0.04152 2.05850 A10 1.68537 0.00233 0.00000 0.02966 0.02914 1.71451 A11 1.54314 0.00017 0.00000 0.02063 0.01872 1.56186 A12 2.00236 0.00236 0.00000 0.05389 0.05344 2.05580 A13 1.94994 -0.00227 0.00000 -0.02346 -0.02349 1.92645 A14 1.92639 0.00034 0.00000 -0.00447 -0.00458 1.92181 A15 1.93776 0.00144 0.00000 0.01818 0.01823 1.95599 A16 1.88777 0.00061 0.00000 0.00248 0.00229 1.89006 A17 1.88277 0.00039 0.00000 0.00772 0.00784 1.89062 A18 1.87670 -0.00046 0.00000 0.00029 0.00027 1.87697 A19 2.07296 -0.00066 0.00000 -0.00353 -0.00352 2.06943 A20 2.15245 0.00094 0.00000 0.00448 0.00449 2.15694 A21 2.05773 -0.00028 0.00000 -0.00095 -0.00096 2.05678 A22 2.11549 0.00012 0.00000 0.00062 0.00060 2.11609 A23 2.07669 -0.00003 0.00000 -0.00010 -0.00010 2.07660 A24 2.09101 -0.00009 0.00000 -0.00052 -0.00051 2.09049 A25 2.09482 0.00010 0.00000 0.00016 0.00016 2.09498 A26 2.09193 -0.00007 0.00000 -0.00033 -0.00033 2.09160 A27 2.09643 -0.00003 0.00000 0.00017 0.00017 2.09661 A28 2.08842 -0.00005 0.00000 -0.00065 -0.00066 2.08777 A29 2.09806 0.00002 0.00000 0.00025 0.00025 2.09830 A30 2.09670 0.00002 0.00000 0.00040 0.00040 2.09711 A31 2.10163 0.00007 0.00000 0.00026 0.00026 2.10188 A32 2.09324 -0.00004 0.00000 0.00025 0.00026 2.09349 A33 2.08832 -0.00003 0.00000 -0.00051 -0.00051 2.08780 A34 2.10827 0.00004 0.00000 0.00060 0.00059 2.10886 A35 2.09329 0.00005 0.00000 0.00134 0.00134 2.09463 A36 2.08154 -0.00010 0.00000 -0.00197 -0.00197 2.07957 D1 1.58218 0.00032 0.00000 -0.02155 -0.02186 1.56031 D2 -0.22227 -0.00086 0.00000 -0.00893 -0.00934 -0.23161 D3 -3.07848 -0.00075 0.00000 -0.04440 -0.04369 -3.12217 D4 -1.48487 -0.00027 0.00000 -0.04959 -0.04990 -1.53478 D5 2.99387 -0.00145 0.00000 -0.03698 -0.03738 2.95649 D6 0.13765 -0.00134 0.00000 -0.07245 -0.07173 0.06593 D7 3.00879 -0.00000 0.00000 -0.03355 -0.03354 2.97524 D8 -0.14300 -0.00007 0.00000 -0.03271 -0.03271 -0.17571 D9 -0.05967 -0.00053 0.00000 -0.06102 -0.06103 -0.12070 D10 3.07172 -0.00060 0.00000 -0.06018 -0.06019 3.01153 D11 1.20354 -0.00098 0.00000 -0.02243 -0.02191 1.18163 D12 -2.90019 -0.00224 0.00000 -0.03744 -0.03730 -2.93750 D13 -0.89812 0.00020 0.00000 0.01984 0.02048 -0.87764 D14 -0.91376 0.00136 0.00000 0.03753 0.03719 -0.87658 D15 1.26569 0.00010 0.00000 0.02252 0.02179 1.28748 D16 -3.01542 0.00254 0.00000 0.07980 0.07957 -2.93584 D17 3.06148 -0.00052 0.00000 -0.28258 -0.28294 2.77854 D18 -1.12051 -0.00103 0.00000 -0.29806 -0.29829 -1.41880 D19 0.95884 -0.00047 0.00000 -0.28897 -0.28920 0.66964 D20 1.24220 0.00046 0.00000 -0.21927 -0.21902 1.02318 D21 -2.93979 -0.00005 0.00000 -0.23475 -0.23437 3.10902 D22 -0.86044 0.00052 0.00000 -0.22566 -0.22529 -1.08572 D23 -0.35095 -0.00110 0.00000 -0.26263 -0.26277 -0.61372 D24 1.75024 -0.00161 0.00000 -0.27811 -0.27812 1.47212 D25 -2.45359 -0.00105 0.00000 -0.26901 -0.26904 -2.72262 D26 3.12796 0.00007 0.00000 0.01063 0.01063 3.13859 D27 -0.01344 0.00003 0.00000 0.00704 0.00704 -0.00640 D28 -0.00399 0.00013 0.00000 0.00981 0.00981 0.00581 D29 3.13780 0.00008 0.00000 0.00622 0.00622 -3.13917 D30 -3.12849 0.00002 0.00000 -0.00668 -0.00668 -3.13517 D31 -0.00054 -0.00008 0.00000 -0.01000 -0.01000 -0.01054 D32 0.00299 -0.00005 0.00000 -0.00587 -0.00587 -0.00287 D33 3.13094 -0.00015 0.00000 -0.00918 -0.00919 3.12176 D34 0.00222 -0.00011 0.00000 -0.00736 -0.00736 -0.00515 D35 -3.14098 -0.00005 0.00000 -0.00424 -0.00424 3.13796 D36 -3.13958 -0.00006 0.00000 -0.00374 -0.00374 3.13987 D37 0.00041 -0.00001 0.00000 -0.00062 -0.00063 -0.00021 D38 0.00066 0.00001 0.00000 0.00074 0.00074 0.00140 D39 -3.13958 0.00005 0.00000 0.00362 0.00362 -3.13597 D40 -3.13933 -0.00005 0.00000 -0.00239 -0.00239 3.14147 D41 0.00362 -0.00001 0.00000 0.00049 0.00049 0.00411 D42 -0.00164 0.00007 0.00000 0.00315 0.00315 0.00150 D43 -3.13951 0.00004 0.00000 0.00356 0.00356 -3.13595 D44 3.13860 0.00003 0.00000 0.00027 0.00027 3.13887 D45 0.00073 -0.00000 0.00000 0.00069 0.00069 0.00141 D46 -0.00023 -0.00004 0.00000 -0.00048 -0.00048 -0.00071 D47 -3.12827 0.00005 0.00000 0.00278 0.00278 -3.12549 D48 3.13765 -0.00002 0.00000 -0.00090 -0.00090 3.13675 D49 0.00961 0.00008 0.00000 0.00237 0.00237 0.01198 Item Value Threshold Converged? Maximum Force 0.007454 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.524002 0.001800 NO RMS Displacement 0.127723 0.001200 NO Predicted change in Energy=-3.398753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151556 0.018244 -0.006825 2 6 0 0.105011 -0.202312 2.774281 3 6 0 1.269238 0.021002 0.756570 4 6 0 2.027406 1.276721 1.083385 5 1 0 2.642462 1.128387 1.968446 6 1 0 2.684602 1.548024 0.249290 7 1 0 1.361460 2.122141 1.265996 8 1 0 1.757974 -0.927720 0.944803 9 17 0 -0.636563 -1.801435 2.818998 10 17 0 -1.196995 1.011639 2.861946 11 1 0 -0.315316 0.981122 -0.200942 12 6 0 -0.549707 -1.122155 -0.568598 13 6 0 -1.806590 -0.912409 -1.163512 14 6 0 -2.522886 -1.961229 -1.720160 15 6 0 -1.997920 -3.250239 -1.702482 16 6 0 -0.752578 -3.478468 -1.121935 17 6 0 -0.036426 -2.431609 -0.561792 18 1 0 0.935784 -2.629708 -0.129672 19 1 0 -0.336540 -4.478871 -1.109910 20 1 0 -2.552534 -4.070996 -2.141099 21 1 0 -3.490790 -1.774376 -2.169700 22 1 0 -2.218753 0.090287 -1.181005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.790226 0.000000 3 C 1.353511 2.340182 0.000000 4 C 2.508213 2.956733 1.502817 0.000000 5 H 3.367302 2.976371 2.140254 1.087947 0.000000 6 H 2.970209 4.011676 2.142986 1.096005 1.770132 7 H 2.740497 3.042477 2.163980 1.091589 1.766904 8 H 2.093089 2.570115 1.083682 2.225165 2.461247 9 Cl 3.452194 1.763272 3.347680 4.425396 4.478761 10 Cl 3.321937 1.782297 3.390615 3.691925 3.943780 11 H 1.087559 3.229419 2.085539 2.687978 3.671019 12 C 1.451851 3.528400 2.524171 3.889109 4.657411 13 C 2.457311 4.434487 3.744154 4.953823 5.811030 14 C 3.742523 5.495419 4.944051 6.248948 7.059204 15 C 4.263624 5.809784 5.236629 6.667659 7.360790 16 C 3.779938 5.162283 4.456772 5.933260 6.503835 17 C 2.518950 4.014867 3.075409 4.551673 5.123682 18 H 2.764373 3.874969 2.814761 4.233596 4.630133 19 H 4.656080 5.794037 5.129437 6.597395 7.056349 20 H 5.346879 6.796339 6.304512 7.744109 8.420803 21 H 4.599805 6.312220 5.868927 7.095227 7.947771 22 H 2.646177 4.596714 3.990624 4.956305 5.884565 6 7 8 9 10 6 H 0.000000 7 H 1.764655 0.000000 8 H 2.733439 3.092255 0.000000 9 Cl 5.371445 4.668872 3.163826 0.000000 10 Cl 4.709615 3.213403 4.020994 2.868678 0.000000 11 H 3.086033 2.503080 3.042194 4.118964 3.187409 12 C 4.273121 4.188527 2.766511 3.456121 4.091539 13 C 5.312302 5.014733 4.141419 4.244964 4.503096 14 C 6.581150 6.378024 5.147420 4.918099 5.620643 15 C 6.982748 6.997126 5.148685 4.939242 6.295958 16 C 6.241803 6.445014 4.132868 4.284490 6.019126 17 C 4.888695 5.102111 2.784131 3.490993 4.992481 18 H 4.544824 4.970831 2.174226 3.442815 5.172807 19 H 6.877368 7.218136 4.606464 4.763926 6.830938 20 H 8.044560 8.079765 6.163072 5.781385 7.259554 21 H 7.417906 7.108529 6.161695 5.747561 6.191998 22 H 5.311651 4.788964 4.622744 4.699145 4.270636 11 12 13 14 15 11 H 0.000000 12 C 2.147996 0.000000 13 C 2.595361 1.406297 0.000000 14 C 3.979801 2.433839 1.386709 0.000000 15 C 4.794810 2.812784 2.406772 1.391923 0.000000 16 C 4.574645 2.428899 2.774407 2.407047 1.392839 17 C 3.443070 1.406476 2.409050 2.783084 2.412217 18 H 3.822097 2.161494 3.396845 3.865089 3.386061 19 H 5.535178 3.406757 3.857923 3.389842 2.149619 20 H 5.856044 3.896118 3.389511 2.151554 1.083339 21 H 4.642458 3.411581 2.142879 1.083439 2.150611 22 H 2.318875 2.151923 1.084243 2.142873 3.388188 16 17 18 19 20 16 C 0.000000 17 C 1.386560 0.000000 18 H 2.134373 1.082203 0.000000 19 H 1.083530 2.140509 2.449301 0.000000 20 H 2.151656 3.393022 4.276858 2.477971 0.000000 21 H 3.391098 3.866517 4.948522 4.287976 2.481050 22 H 3.858649 3.392040 4.295902 4.942163 4.283628 21 22 21 H 0.000000 22 H 2.464257 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187244 1.339144 0.311313 2 6 0 2.088105 -0.542390 -0.483620 3 6 0 1.092197 1.567170 -0.669022 4 6 0 2.322355 2.404962 -0.461000 5 1 0 3.072316 2.170101 -1.213349 6 1 0 2.072403 3.468788 -0.544805 7 1 0 2.764028 2.247416 0.524733 8 1 0 0.807200 1.332341 -1.687845 9 17 0 0.929314 -1.757979 -1.020904 10 17 0 2.488246 -0.877609 1.220522 11 1 0 0.483125 1.597885 1.325360 12 6 0 -1.128970 0.737257 0.196487 13 6 0 -1.824024 0.410220 1.374458 14 6 0 -3.085762 -0.163322 1.329402 15 6 0 -3.690753 -0.420405 0.102478 16 6 0 -3.020960 -0.099917 -1.075937 17 6 0 -1.757876 0.470450 -1.032930 18 1 0 -1.262553 0.725006 -1.960841 19 1 0 -3.489114 -0.292917 -2.033862 20 1 0 -4.678538 -0.863580 0.063745 21 1 0 -3.599390 -0.409216 2.251118 22 1 0 -1.357329 0.610151 2.332480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0198817 0.4476268 0.4104278 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 829.2576191393 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.34D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998401 -0.055839 -0.002426 0.008432 Ang= -6.48 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.52997179 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0030 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 -0.004069268 0.001047455 -0.002346985 2 6 -0.000053328 0.000541869 -0.001045313 3 6 0.000258681 0.000440342 -0.000429338 4 6 0.000594050 -0.002865573 0.000465471 5 1 0.000971306 0.000975128 0.001191432 6 1 0.000406472 -0.000849481 0.000814447 7 1 -0.000883535 -0.000845190 -0.000629254 8 1 0.003003823 0.001406721 0.001183641 9 17 0.000682102 -0.000364056 -0.000382543 10 17 -0.000422747 0.000975680 0.001330549 11 1 -0.000244718 -0.000143749 -0.000050095 12 6 -0.000499044 -0.000422710 -0.000602640 13 6 0.000235087 0.000068702 0.000415595 14 6 -0.000003283 -0.000298990 -0.000192148 15 6 -0.000235843 0.000257291 -0.000088928 16 6 0.000290005 0.000061435 0.000201160 17 6 -0.000219993 0.000016596 0.000046143 18 1 0.000164689 0.000029253 0.000131857 19 1 0.000009796 -0.000003481 -0.000008059 20 1 -0.000017277 -0.000006361 0.000021269 21 1 0.000004448 -0.000014980 -0.000018707 22 1 0.000028576 -0.000005899 -0.000007553 ------------------------------------------------------------------- Cartesian Forces: Max 0.004069268 RMS 0.000938829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005171908 RMS 0.000906172 Search for a saddle point. Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07113 -0.00045 0.00339 0.00541 0.01428 Eigenvalues --- 0.01592 0.01661 0.01701 0.01733 0.02232 Eigenvalues --- 0.02244 0.02423 0.02470 0.02552 0.02662 Eigenvalues --- 0.02722 0.02792 0.04375 0.04489 0.05365 Eigenvalues --- 0.06525 0.07630 0.09602 0.10926 0.11498 Eigenvalues --- 0.11804 0.11906 0.12350 0.12384 0.12761 Eigenvalues --- 0.13358 0.14318 0.14777 0.15455 0.15852 Eigenvalues --- 0.17417 0.19233 0.19497 0.20191 0.22305 Eigenvalues --- 0.23590 0.28505 0.29005 0.32738 0.33241 Eigenvalues --- 0.33326 0.34017 0.34300 0.35023 0.35322 Eigenvalues --- 0.35543 0.35653 0.35787 0.36517 0.40416 Eigenvalues --- 0.41741 0.43955 0.45038 0.47406 0.50534 Eigenvectors required to have negative eigenvalues: R4 A10 D25 D24 R1 1 0.95566 -0.11357 0.10027 0.09839 -0.09567 D23 A7 A5 A6 D2 1 0.09379 0.09114 0.06106 -0.06064 0.05759 RFO step: Lambda0=2.825298350D-06 Lambda=-1.99593639D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07467283 RMS(Int)= 0.03792953 Iteration 2 RMS(Cart)= 0.04281902 RMS(Int)= 0.00256429 Iteration 3 RMS(Cart)= 0.00263318 RMS(Int)= 0.00035935 Iteration 4 RMS(Cart)= 0.00000761 RMS(Int)= 0.00035931 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55776 0.00517 0.00000 -0.00099 -0.00099 2.55677 R2 2.05519 -0.00001 0.00000 -0.00074 -0.00074 2.05445 R3 2.74360 0.00041 0.00000 0.00438 0.00438 2.74798 R4 4.42230 -0.00030 0.00000 0.10569 0.10569 4.52800 R5 3.33210 0.00003 0.00000 -0.00340 -0.00340 3.32871 R6 3.36805 0.00104 0.00000 -0.00775 -0.00775 3.36031 R7 2.83991 -0.00205 0.00000 -0.01627 -0.01627 2.82364 R8 2.04786 0.00033 0.00000 0.00229 0.00229 2.05015 R9 2.05592 0.00139 0.00000 0.00616 0.00616 2.06208 R10 2.07115 -0.00059 0.00000 0.00122 0.00122 2.07237 R11 2.06280 -0.00022 0.00000 -0.00038 -0.00038 2.06243 R12 2.65752 -0.00030 0.00000 -0.00238 -0.00238 2.65514 R13 2.65785 -0.00016 0.00000 -0.00110 -0.00109 2.65676 R14 2.62050 0.00021 0.00000 0.00135 0.00135 2.62185 R15 2.04892 -0.00002 0.00000 0.00005 0.00005 2.04897 R16 2.63035 -0.00017 0.00000 -0.00098 -0.00098 2.62937 R17 2.04740 0.00000 0.00000 0.00004 0.00004 2.04744 R18 2.63208 0.00024 0.00000 0.00085 0.00085 2.63293 R19 2.04721 0.00001 0.00000 0.00004 0.00004 2.04725 R20 2.62022 -0.00019 0.00000 -0.00038 -0.00038 2.61983 R21 2.04757 0.00001 0.00000 0.00007 0.00007 2.04764 R22 2.04507 0.00020 0.00000 0.00052 0.00052 2.04558 A1 2.04132 0.00063 0.00000 0.00389 0.00389 2.04521 A2 2.23787 -0.00072 0.00000 -0.00935 -0.00935 2.22852 A3 2.00316 0.00008 0.00000 0.00545 0.00545 2.00861 A4 1.89403 -0.00205 0.00000 -0.04193 -0.04169 1.85234 A5 1.91861 0.00347 0.00000 0.03806 0.03827 1.95688 A6 1.88518 0.00044 0.00000 0.00821 0.00867 1.89385 A7 1.64615 0.00064 0.00000 0.01635 0.01710 1.66325 A8 2.14237 0.00127 0.00000 0.02440 0.02437 2.16674 A9 2.05850 0.00135 0.00000 0.04614 0.04615 2.10465 A10 1.71451 -0.00122 0.00000 -0.04502 -0.04564 1.66887 A11 1.56186 0.00032 0.00000 -0.01067 -0.01253 1.54933 A12 2.05580 -0.00256 0.00000 -0.06072 -0.06166 1.99415 A13 1.92645 0.00201 0.00000 0.02112 0.02117 1.94762 A14 1.92181 -0.00016 0.00000 0.00206 0.00201 1.92381 A15 1.95599 -0.00213 0.00000 -0.02624 -0.02619 1.92980 A16 1.89006 -0.00080 0.00000 -0.01200 -0.01205 1.87801 A17 1.89062 0.00009 0.00000 0.00826 0.00841 1.89902 A18 1.87697 0.00099 0.00000 0.00675 0.00668 1.88365 A19 2.06943 0.00031 0.00000 0.00242 0.00241 2.07184 A20 2.15694 -0.00048 0.00000 -0.00361 -0.00362 2.15332 A21 2.05678 0.00017 0.00000 0.00125 0.00125 2.05802 A22 2.11609 -0.00007 0.00000 -0.00070 -0.00070 2.11539 A23 2.07660 0.00002 0.00000 0.00071 0.00071 2.07730 A24 2.09049 0.00005 0.00000 0.00000 -0.00000 2.09049 A25 2.09498 -0.00005 0.00000 0.00006 0.00006 2.09503 A26 2.09160 0.00004 0.00000 0.00004 0.00004 2.09164 A27 2.09661 0.00001 0.00000 -0.00009 -0.00009 2.09652 A28 2.08777 0.00002 0.00000 -0.00000 -0.00001 2.08776 A29 2.09830 -0.00001 0.00000 0.00005 0.00005 2.09835 A30 2.09711 -0.00001 0.00000 -0.00004 -0.00004 2.09707 A31 2.10188 -0.00006 0.00000 -0.00048 -0.00048 2.10140 A32 2.09349 0.00003 0.00000 0.00000 0.00000 2.09349 A33 2.08780 0.00003 0.00000 0.00048 0.00048 2.08828 A34 2.10886 -0.00001 0.00000 -0.00010 -0.00010 2.10876 A35 2.09463 -0.00007 0.00000 -0.00162 -0.00162 2.09301 A36 2.07957 0.00008 0.00000 0.00173 0.00173 2.08129 D1 1.56031 -0.00053 0.00000 -0.02301 -0.02283 1.53748 D2 -0.23161 0.00024 0.00000 0.01497 0.01557 -0.21604 D3 -3.12217 0.00030 0.00000 -0.02220 -0.02298 3.13804 D4 -1.53478 -0.00046 0.00000 -0.02282 -0.02264 -1.55741 D5 2.95649 0.00030 0.00000 0.01517 0.01577 2.97226 D6 0.06593 0.00037 0.00000 -0.02200 -0.02278 0.04315 D7 2.97524 0.00002 0.00000 0.00528 0.00528 2.98053 D8 -0.17571 0.00010 0.00000 0.01394 0.01394 -0.16177 D9 -0.12070 0.00007 0.00000 0.00550 0.00550 -0.11520 D10 3.01153 0.00015 0.00000 0.01416 0.01416 3.02569 D11 1.18163 0.00050 0.00000 -0.04332 -0.04342 1.13821 D12 -2.93750 0.00172 0.00000 -0.02305 -0.02341 -2.96091 D13 -0.87764 -0.00090 0.00000 -0.08924 -0.08916 -0.96680 D14 -0.87658 -0.00081 0.00000 -0.05032 -0.05017 -0.92674 D15 1.28748 0.00041 0.00000 -0.03005 -0.03017 1.25732 D16 -2.93584 -0.00221 0.00000 -0.09625 -0.09591 -3.03176 D17 2.77854 -0.00046 0.00000 -0.34161 -0.34139 2.43715 D18 -1.41880 -0.00029 0.00000 -0.34185 -0.34159 -1.76039 D19 0.66964 -0.00054 0.00000 -0.34907 -0.34874 0.32090 D20 1.02318 -0.00075 0.00000 -0.33738 -0.33661 0.68656 D21 3.10902 -0.00057 0.00000 -0.33763 -0.33681 2.77221 D22 -1.08572 -0.00083 0.00000 -0.34484 -0.34396 -1.42969 D23 -0.61372 0.00000 0.00000 -0.29004 -0.29119 -0.90491 D24 1.47212 0.00018 0.00000 -0.29028 -0.29138 1.18074 D25 -2.72262 -0.00008 0.00000 -0.29750 -0.29853 -3.02116 D26 3.13859 -0.00002 0.00000 0.00367 0.00369 -3.14091 D27 -0.00640 0.00005 0.00000 0.00754 0.00755 0.00116 D28 0.00581 -0.00009 0.00000 -0.00446 -0.00447 0.00135 D29 -3.13917 -0.00002 0.00000 -0.00060 -0.00060 -3.13977 D30 -3.13517 -0.00003 0.00000 -0.00624 -0.00623 -3.14140 D31 -0.01054 -0.00002 0.00000 -0.00588 -0.00587 -0.01641 D32 -0.00287 0.00005 0.00000 0.00237 0.00237 -0.00051 D33 3.12176 0.00006 0.00000 0.00273 0.00273 3.12448 D34 -0.00515 0.00007 0.00000 0.00384 0.00384 -0.00131 D35 3.13796 0.00005 0.00000 0.00279 0.00279 3.14075 D36 3.13987 0.00001 0.00000 -0.00006 -0.00006 3.13981 D37 -0.00021 -0.00002 0.00000 -0.00111 -0.00111 -0.00132 D38 0.00140 -0.00002 0.00000 -0.00100 -0.00100 0.00039 D39 -3.13597 -0.00004 0.00000 -0.00211 -0.00211 -3.13808 D40 3.14147 0.00001 0.00000 0.00005 0.00005 3.14152 D41 0.00411 -0.00001 0.00000 -0.00106 -0.00106 0.00305 D42 0.00150 -0.00002 0.00000 -0.00106 -0.00107 0.00044 D43 -3.13595 -0.00001 0.00000 -0.00082 -0.00082 -3.13677 D44 3.13887 -0.00000 0.00000 0.00005 0.00004 3.13891 D45 0.00141 0.00001 0.00000 0.00029 0.00029 0.00170 D46 -0.00071 0.00001 0.00000 0.00034 0.00034 -0.00037 D47 -3.12549 -0.00001 0.00000 0.00001 0.00002 -3.12547 D48 3.13675 -0.00001 0.00000 0.00010 0.00010 3.13685 D49 0.01198 -0.00002 0.00000 -0.00023 -0.00023 0.01175 Item Value Threshold Converged? Maximum Force 0.005172 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.569266 0.001800 NO RMS Displacement 0.110608 0.001200 NO Predicted change in Energy=-2.008509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128382 0.029419 -0.027015 2 6 0 0.144510 -0.194652 2.822557 3 6 0 1.260445 0.028369 0.713931 4 6 0 2.023297 1.259439 1.081594 5 1 0 2.383846 1.216058 2.110600 6 1 0 2.896956 1.373271 0.428597 7 1 0 1.398717 2.146782 0.964754 8 1 0 1.784661 -0.898899 0.919751 9 17 0 -0.632545 -1.775311 2.800274 10 17 0 -1.107736 1.046801 3.052032 11 1 0 -0.353543 0.989138 -0.196207 12 6 0 -0.565706 -1.117004 -0.591430 13 6 0 -1.833303 -0.922944 -1.165599 14 6 0 -2.541592 -1.980264 -1.718184 15 6 0 -1.998414 -3.261250 -1.712060 16 6 0 -0.742145 -3.473840 -1.148286 17 6 0 -0.033783 -2.418384 -0.594914 18 1 0 0.947084 -2.601895 -0.175419 19 1 0 -0.312149 -4.468429 -1.144650 20 1 0 -2.547380 -4.088501 -2.145607 21 1 0 -3.517836 -1.805720 -2.154498 22 1 0 -2.259870 0.073853 -1.174137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858414 0.000000 3 C 1.352984 2.396112 0.000000 4 C 2.516479 2.945365 1.494207 0.000000 5 H 3.326353 2.740732 2.150191 1.091206 0.000000 6 H 3.111032 3.970564 2.137369 1.096650 1.765540 7 H 2.660937 3.241417 2.137687 1.091389 1.774737 8 H 2.121650 2.608971 1.084892 2.177514 2.500037 9 Cl 3.439422 1.761475 3.345071 4.383728 4.303784 10 Cl 3.470386 1.778197 3.480258 3.705564 3.620233 11 H 1.087170 3.280603 2.087196 2.712049 3.586942 12 C 1.454169 3.607000 2.520054 3.892227 4.630767 13 C 2.459995 4.510826 3.742847 4.968505 5.752665 14 C 3.745349 5.569730 4.940169 6.258806 7.009708 15 C 4.265108 5.878682 5.227541 6.664480 7.339157 16 C 3.779933 5.225593 4.443387 5.918106 6.510553 17 C 2.518045 4.081162 3.061814 4.535267 5.135553 18 H 2.759730 3.927697 2.794177 4.200978 4.676209 19 H 4.655514 5.849140 5.113567 6.574112 7.083674 20 H 5.348402 6.862287 6.294847 7.739921 8.400633 21 H 4.603132 6.385875 5.867174 7.111375 7.883658 22 H 2.649832 4.671906 3.994932 4.983920 5.801571 6 7 8 9 10 6 H 0.000000 7 H 1.769323 0.000000 8 H 2.577050 3.070367 0.000000 9 Cl 5.291105 4.783093 3.185490 0.000000 10 Cl 4.798598 3.442237 4.086359 2.872892 0.000000 11 H 3.332219 2.399664 3.062999 4.086431 3.335144 12 C 4.385424 4.114968 2.802760 3.455646 4.272079 13 C 5.494489 4.940403 4.175994 4.230425 4.711131 14 C 6.740376 6.305292 5.181170 4.909473 5.828725 15 C 7.072895 6.924785 5.178686 4.943154 6.484534 16 C 6.262915 6.374922 4.158347 4.299783 6.181628 17 C 4.900352 5.032431 2.812434 3.507044 5.144035 18 H 4.468644 4.904477 2.191147 3.468892 5.286937 19 H 6.848278 7.151060 4.626003 4.787270 6.975877 20 H 8.130084 8.007795 6.191652 5.786119 7.447103 21 H 7.611039 7.037365 6.195951 5.733724 6.407294 22 H 5.554286 4.717748 4.657128 4.675846 4.487153 11 12 13 14 15 11 H 0.000000 12 C 2.153381 0.000000 13 C 2.604893 1.405038 0.000000 14 C 3.990153 2.432883 1.387425 0.000000 15 C 4.803042 2.811807 2.406980 1.391404 0.000000 16 C 4.579918 2.428147 2.774526 2.406983 1.393287 17 C 3.445639 1.405897 2.408380 2.782587 2.412097 18 H 3.819369 2.160208 3.395568 3.864895 3.387031 19 H 5.539521 3.406229 3.858084 3.389738 2.150053 20 H 5.864768 3.895163 3.389848 2.151136 1.083361 21 H 4.653911 3.410658 2.143564 1.083461 2.150107 22 H 2.329845 2.151251 1.084268 2.143537 3.388308 16 17 18 19 20 16 C 0.000000 17 C 1.386356 0.000000 18 H 2.135475 1.082475 0.000000 19 H 1.083566 2.140649 2.451331 0.000000 20 H 2.152053 3.392950 4.278191 2.478411 0.000000 21 H 3.391099 3.866042 4.948349 4.287918 2.480514 22 H 3.858793 3.391491 4.294371 4.942349 4.283877 21 22 21 H 0.000000 22 H 2.465032 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124559 1.338219 0.377150 2 6 0 2.125170 -0.496878 -0.517559 3 6 0 1.012637 1.623581 -0.602877 4 6 0 2.245709 2.443847 -0.404500 5 1 0 3.095476 2.029679 -0.949562 6 1 0 2.084124 3.465516 -0.768813 7 1 0 2.501563 2.501528 0.654905 8 1 0 0.769805 1.428046 -1.642006 9 17 0 0.937932 -1.693390 -1.029048 10 17 0 2.664723 -0.904262 1.127101 11 1 0 0.426589 1.553368 1.399123 12 6 0 -1.184800 0.721065 0.238197 13 6 0 -1.873528 0.330694 1.398970 14 6 0 -3.125229 -0.263400 1.326537 15 6 0 -3.722145 -0.481346 0.088717 16 6 0 -3.055563 -0.100242 -1.073899 17 6 0 -1.804362 0.492588 -1.002966 18 1 0 -1.309795 0.795035 -1.917123 19 1 0 -3.517414 -0.263377 -2.040438 20 1 0 -4.700839 -0.942030 0.028730 21 1 0 -3.636330 -0.556504 2.235796 22 1 0 -1.413010 0.500054 2.365861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0378091 0.4346943 0.3973642 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 824.9443494497 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.35D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999805 -0.016537 -0.004962 -0.009622 Ang= -2.27 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.53058170 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0030 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 -0.000003082 -0.000826474 0.000168725 2 6 -0.001276501 -0.001811350 0.000115454 3 6 0.004885264 -0.000310567 0.002401841 4 6 -0.000794712 0.004198363 -0.001967995 5 1 -0.000494022 -0.000641094 -0.000377500 6 1 -0.000705106 -0.000321478 0.000073411 7 1 0.001266281 0.001456740 0.000575219 8 1 -0.002201270 -0.001639708 -0.001617769 9 17 -0.000502516 -0.000084573 0.001157661 10 17 0.000123110 -0.000200630 -0.000358836 11 1 0.000389707 0.000229403 -0.000525395 12 6 -0.000718085 -0.000033671 0.000697928 13 6 0.000083783 -0.000074754 -0.000217340 14 6 -0.000050776 0.000059211 -0.000051093 15 6 -0.000026079 -0.000032198 0.000026366 16 6 0.000053755 0.000065234 -0.000004145 17 6 0.000101746 -0.000026443 -0.000186563 18 1 -0.000090012 -0.000014768 0.000047579 19 1 0.000000128 0.000007752 -0.000002648 20 1 0.000001080 0.000002995 -0.000004341 21 1 -0.000004332 -0.000001882 0.000005357 22 1 -0.000038362 -0.000000110 0.000044082 ------------------------------------------------------------------- Cartesian Forces: Max 0.004885264 RMS 0.001076717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003623718 RMS 0.000835097 Search for a saddle point. Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07109 0.00044 0.00346 0.00541 0.01430 Eigenvalues --- 0.01597 0.01661 0.01701 0.01733 0.02232 Eigenvalues --- 0.02244 0.02423 0.02475 0.02552 0.02662 Eigenvalues --- 0.02721 0.02792 0.04374 0.04494 0.05449 Eigenvalues --- 0.06502 0.07667 0.09623 0.10926 0.11499 Eigenvalues --- 0.11806 0.11911 0.12348 0.12384 0.12762 Eigenvalues --- 0.13362 0.14324 0.14795 0.15458 0.15855 Eigenvalues --- 0.17412 0.19233 0.19497 0.20190 0.22311 Eigenvalues --- 0.23594 0.28543 0.29002 0.32738 0.33243 Eigenvalues --- 0.33327 0.34017 0.34300 0.35023 0.35322 Eigenvalues --- 0.35543 0.35653 0.35787 0.36516 0.40416 Eigenvalues --- 0.41740 0.43955 0.45038 0.47404 0.50534 Eigenvectors required to have negative eigenvalues: R4 A10 R1 D25 A7 1 0.95723 -0.11612 -0.09583 0.09325 0.09284 D24 D23 A5 A6 D2 1 0.09157 0.08685 0.06131 -0.06034 0.05824 RFO step: Lambda0=2.092842657D-05 Lambda=-9.79508506D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04551311 RMS(Int)= 0.00125695 Iteration 2 RMS(Cart)= 0.00157263 RMS(Int)= 0.00017024 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00017023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55677 0.00025 0.00000 0.00766 0.00766 2.56443 R2 2.05445 0.00011 0.00000 0.00041 0.00041 2.05487 R3 2.74798 0.00023 0.00000 0.00050 0.00050 2.74848 R4 4.52800 0.00177 0.00000 0.02484 0.02484 4.55283 R5 3.32871 0.00028 0.00000 -0.00554 -0.00554 3.32316 R6 3.36031 -0.00027 0.00000 -0.00446 -0.00446 3.35585 R7 2.82364 0.00308 0.00000 0.00545 0.00545 2.82909 R8 2.05015 0.00003 0.00000 0.00001 0.00001 2.05015 R9 2.06208 -0.00049 0.00000 -0.00110 -0.00110 2.06099 R10 2.07237 -0.00064 0.00000 -0.00205 -0.00205 2.07032 R11 2.06243 0.00040 0.00000 0.00061 0.00061 2.06303 R12 2.65514 0.00007 0.00000 -0.00012 -0.00012 2.65501 R13 2.65676 0.00001 0.00000 0.00030 0.00030 2.65706 R14 2.62185 -0.00001 0.00000 0.00024 0.00024 2.62210 R15 2.04897 0.00001 0.00000 0.00008 0.00008 2.04905 R16 2.62937 0.00001 0.00000 -0.00011 -0.00011 2.62926 R17 2.04744 0.00000 0.00000 0.00004 0.00004 2.04748 R18 2.63293 0.00003 0.00000 0.00021 0.00021 2.63314 R19 2.04725 -0.00000 0.00000 -0.00003 -0.00003 2.04722 R20 2.61983 -0.00004 0.00000 -0.00019 -0.00019 2.61964 R21 2.04764 -0.00001 0.00000 0.00004 0.00004 2.04768 R22 2.04558 -0.00006 0.00000 0.00017 0.00017 2.04575 A1 2.04521 -0.00045 0.00000 -0.00261 -0.00262 2.04259 A2 2.22852 0.00069 0.00000 0.00446 0.00445 2.23297 A3 2.00861 -0.00024 0.00000 -0.00150 -0.00151 2.00710 A4 1.85234 0.00362 0.00000 0.04473 0.04478 1.89712 A5 1.95688 -0.00133 0.00000 -0.01960 -0.01955 1.93732 A6 1.89385 -0.00092 0.00000 0.00221 0.00231 1.89616 A7 1.66325 -0.00144 0.00000 -0.03515 -0.03499 1.62826 A8 2.16674 -0.00117 0.00000 -0.01582 -0.01549 2.15125 A9 2.10465 -0.00126 0.00000 -0.03023 -0.03027 2.07438 A10 1.66887 0.00242 0.00000 0.03727 0.03683 1.70571 A11 1.54933 -0.00049 0.00000 0.00581 0.00456 1.55389 A12 1.99415 0.00236 0.00000 0.04517 0.04485 2.03900 A13 1.94762 -0.00153 0.00000 -0.01442 -0.01451 1.93311 A14 1.92381 -0.00091 0.00000 -0.01458 -0.01466 1.90915 A15 1.92980 0.00324 0.00000 0.02882 0.02889 1.95869 A16 1.87801 0.00073 0.00000 0.00176 0.00153 1.87954 A17 1.89902 -0.00071 0.00000 -0.00067 -0.00061 1.89841 A18 1.88365 -0.00088 0.00000 -0.00113 -0.00105 1.88260 A19 2.07184 0.00002 0.00000 0.00007 0.00006 2.07190 A20 2.15332 0.00004 0.00000 0.00068 0.00067 2.15399 A21 2.05802 -0.00006 0.00000 -0.00075 -0.00075 2.05727 A22 2.11539 0.00007 0.00000 0.00045 0.00046 2.11585 A23 2.07730 -0.00002 0.00000 -0.00003 -0.00003 2.07727 A24 2.09049 -0.00005 0.00000 -0.00042 -0.00042 2.09007 A25 2.09503 -0.00004 0.00000 0.00020 0.00020 2.09524 A26 2.09164 0.00002 0.00000 -0.00027 -0.00027 2.09137 A27 2.09652 0.00002 0.00000 0.00007 0.00007 2.09658 A28 2.08776 -0.00001 0.00000 -0.00059 -0.00059 2.08717 A29 2.09835 0.00000 0.00000 0.00036 0.00036 2.09871 A30 2.09707 0.00001 0.00000 0.00024 0.00024 2.09731 A31 2.10140 0.00004 0.00000 0.00032 0.00032 2.10172 A32 2.09349 -0.00002 0.00000 -0.00010 -0.00010 2.09339 A33 2.08828 -0.00002 0.00000 -0.00022 -0.00022 2.08806 A34 2.10876 0.00001 0.00000 0.00036 0.00036 2.10912 A35 2.09301 0.00001 0.00000 0.00023 0.00023 2.09324 A36 2.08129 -0.00001 0.00000 -0.00054 -0.00055 2.08075 D1 1.53748 0.00150 0.00000 0.04501 0.04500 1.58248 D2 -0.21604 -0.00020 0.00000 0.02757 0.02755 -0.18849 D3 3.13804 -0.00006 0.00000 0.02757 0.02760 -3.11754 D4 -1.55741 0.00144 0.00000 0.03518 0.03517 -1.52225 D5 2.97226 -0.00026 0.00000 0.01773 0.01771 2.98997 D6 0.04315 -0.00012 0.00000 0.01774 0.01776 0.06091 D7 2.98053 0.00011 0.00000 0.01227 0.01228 2.99280 D8 -0.16177 -0.00001 0.00000 0.00577 0.00577 -0.15600 D9 -0.11520 0.00006 0.00000 0.00264 0.00264 -0.11256 D10 3.02569 -0.00007 0.00000 -0.00387 -0.00387 3.02182 D11 1.13821 0.00022 0.00000 0.02711 0.02726 1.16547 D12 -2.96091 -0.00080 0.00000 0.01124 0.01098 -2.94992 D13 -0.96680 0.00158 0.00000 0.05798 0.05801 -0.90879 D14 -0.92674 -0.00017 0.00000 0.00755 0.00775 -0.91899 D15 1.25732 -0.00119 0.00000 -0.00832 -0.00852 1.24879 D16 -3.03176 0.00118 0.00000 0.03842 0.03850 -2.99325 D17 2.43715 0.00042 0.00000 -0.09102 -0.09114 2.34601 D18 -1.76039 -0.00026 0.00000 -0.10781 -0.10776 -1.86815 D19 0.32090 0.00012 0.00000 -0.10027 -0.10031 0.22059 D20 0.68656 0.00074 0.00000 -0.07065 -0.07035 0.61622 D21 2.77221 0.00006 0.00000 -0.08744 -0.08697 2.68524 D22 -1.42969 0.00044 0.00000 -0.07990 -0.07952 -1.50921 D23 -0.90491 -0.00007 0.00000 -0.09879 -0.09922 -1.00412 D24 1.18074 -0.00076 0.00000 -0.11558 -0.11584 1.06490 D25 -3.02116 -0.00037 0.00000 -0.10804 -0.10839 -3.12955 D26 -3.14091 -0.00008 0.00000 -0.00602 -0.00602 3.13626 D27 0.00116 -0.00010 0.00000 -0.00686 -0.00686 -0.00570 D28 0.00135 0.00004 0.00000 0.00013 0.00013 0.00148 D29 -3.13977 0.00002 0.00000 -0.00071 -0.00071 -3.14048 D30 -3.14140 0.00009 0.00000 0.00667 0.00667 -3.13473 D31 -0.01641 0.00012 0.00000 0.01023 0.01023 -0.00618 D32 -0.00051 -0.00004 0.00000 0.00021 0.00021 -0.00030 D33 3.12448 -0.00001 0.00000 0.00377 0.00377 3.12826 D34 -0.00131 -0.00002 0.00000 -0.00052 -0.00052 -0.00183 D35 3.14075 -0.00002 0.00000 -0.00041 -0.00041 3.14033 D36 3.13981 0.00001 0.00000 0.00033 0.00033 3.14014 D37 -0.00132 0.00000 0.00000 0.00044 0.00044 -0.00089 D38 0.00039 -0.00001 0.00000 0.00057 0.00057 0.00096 D39 -3.13808 0.00000 0.00000 0.00013 0.00013 -3.13795 D40 3.14152 -0.00001 0.00000 0.00046 0.00046 -3.14120 D41 0.00305 0.00001 0.00000 0.00002 0.00002 0.00307 D42 0.00044 0.00002 0.00000 -0.00023 -0.00023 0.00021 D43 -3.13677 0.00001 0.00000 -0.00085 -0.00085 -3.13762 D44 3.13891 0.00000 0.00000 0.00021 0.00021 3.13912 D45 0.00170 -0.00000 0.00000 -0.00041 -0.00041 0.00129 D46 -0.00037 0.00001 0.00000 -0.00016 -0.00016 -0.00053 D47 -3.12547 -0.00002 0.00000 -0.00371 -0.00371 -3.12918 D48 3.13685 0.00001 0.00000 0.00046 0.00046 3.13731 D49 0.01175 -0.00001 0.00000 -0.00309 -0.00309 0.00866 Item Value Threshold Converged? Maximum Force 0.003624 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.168612 0.001800 NO RMS Displacement 0.045329 0.001200 NO Predicted change in Energy=-5.300728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143007 0.035680 -0.023800 2 6 0 0.117112 -0.260980 2.792746 3 6 0 1.286083 0.039197 0.707581 4 6 0 2.025405 1.289698 1.069420 5 1 0 2.312499 1.278321 2.121520 6 1 0 2.943146 1.354590 0.474604 7 1 0 1.436493 2.188294 0.875675 8 1 0 1.799394 -0.900670 0.881240 9 17 0 -0.622516 -1.856402 2.799762 10 17 0 -1.159901 0.957576 2.987592 11 1 0 -0.334543 0.996751 -0.199016 12 6 0 -0.560351 -1.110307 -0.578213 13 6 0 -1.827005 -0.911564 -1.152703 14 6 0 -2.541170 -1.966591 -1.702420 15 6 0 -2.004872 -3.250394 -1.693776 16 6 0 -0.749512 -3.467769 -1.129523 17 6 0 -0.035645 -2.414788 -0.578770 18 1 0 0.942884 -2.603636 -0.155963 19 1 0 -0.324739 -4.464606 -1.122977 20 1 0 -2.558203 -4.075875 -2.125101 21 1 0 -3.516730 -1.787717 -2.138556 22 1 0 -2.248943 0.087228 -1.163237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.832244 0.000000 3 C 1.357038 2.409255 0.000000 4 C 2.512193 3.002672 1.497089 0.000000 5 H 3.294427 2.764004 2.142004 1.090626 0.000000 6 H 3.135077 3.996288 2.128472 1.095566 1.765181 7 H 2.667566 3.378590 2.160902 1.091710 1.774139 8 H 2.107004 2.625478 1.084895 2.210024 2.559213 9 Cl 3.484035 1.758541 3.407824 4.461335 4.347506 10 Cl 3.408217 1.775839 3.467666 3.733077 3.593122 11 H 1.087388 3.276663 2.089320 2.695200 3.531430 12 C 1.454432 3.541706 2.526647 3.893694 4.609487 13 C 2.460211 4.446281 3.749122 4.962302 5.714160 14 C 3.745886 5.493823 4.947642 6.256207 6.979260 15 C 4.266203 5.793815 5.236250 6.670144 7.328399 16 C 3.780657 5.139915 4.451675 5.930346 6.516944 17 C 2.518869 4.003666 3.069805 4.548370 5.142411 18 H 2.761025 3.855492 2.801439 4.222732 4.704504 19 H 4.656130 5.761822 5.121517 6.591039 7.103731 20 H 5.349475 6.774655 6.303684 7.746211 8.391956 21 H 4.603330 6.312960 5.874106 7.104706 7.844026 22 H 2.649981 4.622690 3.999834 4.969984 5.745875 6 7 8 9 10 6 H 0.000000 7 H 1.768029 0.000000 8 H 2.561194 3.110214 0.000000 9 Cl 5.332051 4.929624 3.234161 0.000000 10 Cl 4.827807 3.565967 4.080101 2.870981 0.000000 11 H 3.365272 2.389834 3.053007 4.149226 3.291994 12 C 4.411193 4.120916 2.782507 3.459948 4.165401 13 C 5.526112 4.936988 4.157862 4.238571 4.591378 14 C 6.771070 6.303289 5.162556 4.895203 5.696918 15 C 7.098635 6.929964 5.159879 4.903673 6.351078 16 C 6.282045 6.386743 4.138851 4.248754 6.058278 17 C 4.918434 5.046877 2.791335 3.474290 5.035447 18 H 4.479532 4.926512 2.170136 3.427119 5.194793 19 H 6.862534 7.166424 4.607653 4.720093 6.855241 20 H 8.155565 8.012619 6.173221 5.738224 7.309617 21 H 7.644128 7.030553 6.177961 5.724349 6.274446 22 H 5.589858 4.706812 4.641644 4.704075 4.378687 11 12 13 14 15 11 H 0.000000 12 C 2.152783 0.000000 13 C 2.603579 1.404973 0.000000 14 C 3.988837 2.433251 1.387553 0.000000 15 C 4.802348 2.812667 2.407182 1.391344 0.000000 16 C 4.579299 2.428446 2.774115 2.406612 1.393399 17 C 3.445599 1.406054 2.407915 2.782288 2.412329 18 H 3.820531 2.160565 3.395421 3.864710 3.387098 19 H 5.538973 3.406406 3.857693 3.389454 2.150110 20 H 5.863957 3.896006 3.390144 2.151285 1.083344 21 H 4.652031 3.410826 2.143530 1.083480 2.150109 22 H 2.328493 2.151206 1.084309 2.143429 3.388327 16 17 18 19 20 16 C 0.000000 17 C 1.386256 0.000000 18 H 2.135123 1.082565 0.000000 19 H 1.083587 2.140442 2.450550 0.000000 20 H 2.152285 3.393177 4.278154 2.478654 0.000000 21 H 3.390902 3.865761 4.948187 4.287884 2.480851 22 H 3.858423 3.391220 4.294544 4.942001 4.283952 21 22 21 H 0.000000 22 H 2.464538 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166325 1.370525 0.331380 2 6 0 2.076126 -0.552115 -0.491861 3 6 0 1.061873 1.627119 -0.655386 4 6 0 2.300681 2.441832 -0.448326 5 1 0 3.163985 1.955207 -0.903704 6 1 0 2.177753 3.418972 -0.928275 7 1 0 2.510839 2.612264 0.609321 8 1 0 0.789112 1.402919 -1.681219 9 17 0 0.906362 -1.758640 -1.009952 10 17 0 2.554982 -0.907320 1.180901 11 1 0 0.461476 1.627885 1.345808 12 6 0 -1.142513 0.747701 0.211361 13 6 0 -1.838936 0.409158 1.383681 14 6 0 -3.093499 -0.181183 1.330082 15 6 0 -3.686442 -0.446899 0.099775 16 6 0 -3.012164 -0.117626 -1.074316 17 6 0 -1.758138 0.470929 -1.022085 18 1 0 -1.256746 0.729278 -1.946103 19 1 0 -3.470135 -0.318623 -2.035577 20 1 0 -4.667278 -0.904631 0.054201 21 1 0 -3.609825 -0.433931 2.248480 22 1 0 -1.381901 0.615338 2.345104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0098921 0.4461592 0.4049224 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 826.5199880867 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.33D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999857 0.014785 0.002954 0.007687 Ang= 1.94 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.53077730 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0030 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 0.002107977 -0.000165338 0.000997544 2 6 0.001180925 0.000095381 0.001680485 3 6 -0.004418044 0.001073267 -0.003808029 4 6 0.001592446 -0.001560782 -0.000621941 5 1 0.000673414 0.000194185 0.000479907 6 1 0.000249111 0.000565635 0.000469789 7 1 -0.000602436 -0.001023080 0.000110938 8 1 0.000839972 0.001187999 0.001359176 9 17 -0.000510544 -0.000047631 -0.000380291 10 17 -0.000921774 0.000193436 0.000191603 11 1 -0.000120469 -0.000201744 0.000118912 12 6 -0.000052444 -0.000333725 -0.000432787 13 6 0.000101468 0.000029445 -0.000025716 14 6 -0.000042214 -0.000047686 0.000000561 15 6 0.000082003 0.000064454 0.000051322 16 6 -0.000054506 -0.000061214 -0.000071669 17 6 -0.000076199 0.000116649 0.000037247 18 1 -0.000052055 -0.000080555 -0.000145326 19 1 -0.000000776 0.000004071 -0.000005519 20 1 0.000005599 0.000001397 -0.000005263 21 1 0.000000301 -0.000002821 0.000004770 22 1 0.000018244 -0.000001341 -0.000005712 ------------------------------------------------------------------- Cartesian Forces: Max 0.004418044 RMS 0.000943317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001893577 RMS 0.000486392 Search for a saddle point. Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07024 -0.00151 0.00345 0.00541 0.01431 Eigenvalues --- 0.01608 0.01661 0.01706 0.01748 0.02232 Eigenvalues --- 0.02247 0.02426 0.02552 0.02633 0.02661 Eigenvalues --- 0.02724 0.02794 0.04375 0.04501 0.05837 Eigenvalues --- 0.06551 0.07652 0.09806 0.10926 0.11502 Eigenvalues --- 0.11806 0.11921 0.12337 0.12383 0.12762 Eigenvalues --- 0.13485 0.14352 0.14900 0.15506 0.15901 Eigenvalues --- 0.17416 0.19234 0.19497 0.20192 0.22344 Eigenvalues --- 0.23602 0.28545 0.29006 0.32740 0.33267 Eigenvalues --- 0.33327 0.34027 0.34301 0.35023 0.35322 Eigenvalues --- 0.35543 0.35654 0.35787 0.36520 0.40417 Eigenvalues --- 0.41778 0.43958 0.45048 0.47415 0.50534 Eigenvectors required to have negative eigenvalues: R4 A10 R1 A7 D25 1 0.96342 -0.10997 -0.09337 0.08533 0.07148 D24 D23 D2 D5 A6 1 0.06912 0.06746 0.06549 0.06126 -0.05955 RFO step: Lambda0=4.545993711D-05 Lambda=-1.50610137D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06894581 RMS(Int)= 0.01572280 Iteration 2 RMS(Cart)= 0.02099286 RMS(Int)= 0.00045076 Iteration 3 RMS(Cart)= 0.00044827 RMS(Int)= 0.00014355 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00014355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56443 -0.00189 0.00000 -0.01208 -0.01208 2.55235 R2 2.05487 -0.00014 0.00000 -0.00081 -0.00081 2.05406 R3 2.74848 0.00051 0.00000 0.00253 0.00253 2.75101 R4 4.55283 0.00138 0.00000 -0.00011 -0.00011 4.55272 R5 3.32316 0.00026 0.00000 0.00406 0.00406 3.32722 R6 3.35585 0.00082 0.00000 0.00527 0.00527 3.36112 R7 2.82909 -0.00047 0.00000 -0.00366 -0.00366 2.82543 R8 2.05015 -0.00041 0.00000 -0.00074 -0.00074 2.04941 R9 2.06099 0.00064 0.00000 0.00582 0.00582 2.06681 R10 2.07032 -0.00001 0.00000 0.00025 0.00025 2.07057 R11 2.06303 -0.00054 0.00000 -0.00367 -0.00367 2.05937 R12 2.65501 -0.00005 0.00000 0.00017 0.00017 2.65519 R13 2.65706 -0.00001 0.00000 -0.00072 -0.00071 2.65634 R14 2.62210 0.00001 0.00000 -0.00032 -0.00032 2.62177 R15 2.04905 -0.00001 0.00000 -0.00009 -0.00009 2.04896 R16 2.62926 -0.00007 0.00000 0.00015 0.00015 2.62941 R17 2.04748 -0.00000 0.00000 -0.00008 -0.00008 2.04740 R18 2.63314 -0.00010 0.00000 -0.00065 -0.00065 2.63249 R19 2.04722 -0.00000 0.00000 0.00003 0.00003 2.04726 R20 2.61964 0.00004 0.00000 0.00048 0.00048 2.62013 R21 2.04768 -0.00000 0.00000 -0.00008 -0.00008 2.04760 R22 2.04575 -0.00009 0.00000 -0.00048 -0.00048 2.04527 A1 2.04259 -0.00016 0.00000 0.00163 0.00159 2.04418 A2 2.23297 0.00055 0.00000 0.00218 0.00214 2.23511 A3 2.00710 -0.00039 0.00000 -0.00329 -0.00333 2.00377 A4 1.89712 -0.00083 0.00000 -0.03274 -0.03293 1.86418 A5 1.93732 0.00080 0.00000 -0.00118 -0.00136 1.93597 A6 1.89616 -0.00054 0.00000 -0.01026 -0.01066 1.88549 A7 1.62826 0.00061 0.00000 0.01296 0.01210 1.64036 A8 2.15125 0.00101 0.00000 0.04094 0.04066 2.19191 A9 2.07438 0.00052 0.00000 0.01394 0.01402 2.08840 A10 1.70571 -0.00057 0.00000 0.01750 0.01679 1.72250 A11 1.55389 -0.00009 0.00000 -0.02480 -0.02454 1.52935 A12 2.03900 -0.00153 0.00000 -0.05676 -0.05657 1.98243 A13 1.93311 0.00065 0.00000 0.00146 0.00141 1.93452 A14 1.90915 0.00130 0.00000 0.02414 0.02421 1.93336 A15 1.95869 -0.00174 0.00000 -0.02460 -0.02455 1.93415 A16 1.87954 -0.00079 0.00000 -0.01627 -0.01630 1.86323 A17 1.89841 0.00034 0.00000 0.00757 0.00750 1.90591 A18 1.88260 0.00026 0.00000 0.00797 0.00813 1.89073 A19 2.07190 -0.00031 0.00000 -0.00241 -0.00242 2.06948 A20 2.15399 0.00038 0.00000 0.00191 0.00190 2.15589 A21 2.05727 -0.00008 0.00000 0.00045 0.00045 2.05772 A22 2.11585 0.00006 0.00000 0.00005 0.00006 2.11590 A23 2.07727 -0.00004 0.00000 -0.00025 -0.00026 2.07701 A24 2.09007 -0.00002 0.00000 0.00020 0.00020 2.09027 A25 2.09524 -0.00002 0.00000 -0.00060 -0.00060 2.09463 A26 2.09137 0.00001 0.00000 0.00039 0.00039 2.09176 A27 2.09658 0.00001 0.00000 0.00021 0.00021 2.09680 A28 2.08717 0.00002 0.00000 0.00062 0.00062 2.08779 A29 2.09871 -0.00000 0.00000 -0.00032 -0.00032 2.09839 A30 2.09731 -0.00001 0.00000 -0.00030 -0.00030 2.09701 A31 2.10172 -0.00000 0.00000 -0.00011 -0.00010 2.10162 A32 2.09339 -0.00000 0.00000 0.00014 0.00014 2.09354 A33 2.08806 0.00000 0.00000 -0.00004 -0.00004 2.08802 A34 2.10912 0.00003 0.00000 -0.00042 -0.00042 2.10871 A35 2.09324 0.00010 0.00000 0.00147 0.00147 2.09471 A36 2.08075 -0.00013 0.00000 -0.00108 -0.00109 2.07966 D1 1.58248 -0.00030 0.00000 0.01281 0.01300 1.59548 D2 -0.18849 -0.00022 0.00000 -0.02505 -0.02522 -0.21370 D3 -3.11754 -0.00004 0.00000 -0.00750 -0.00749 -3.12504 D4 -1.52225 -0.00042 0.00000 -0.00537 -0.00521 -1.52745 D5 2.98997 -0.00034 0.00000 -0.04324 -0.04342 2.94655 D6 0.06091 -0.00015 0.00000 -0.02569 -0.02570 0.03521 D7 2.99280 0.00003 0.00000 0.01064 0.01062 3.00343 D8 -0.15600 -0.00003 0.00000 0.00209 0.00208 -0.15392 D9 -0.11256 -0.00009 0.00000 -0.00732 -0.00731 -0.11987 D10 3.02182 -0.00015 0.00000 -0.01587 -0.01585 3.00597 D11 1.16547 -0.00062 0.00000 -0.01630 -0.01626 1.14922 D12 -2.94992 0.00045 0.00000 0.03101 0.03123 -2.91870 D13 -0.90879 -0.00115 0.00000 -0.02902 -0.02895 -0.93773 D14 -0.91899 0.00009 0.00000 0.01772 0.01754 -0.90145 D15 1.24879 0.00115 0.00000 0.06503 0.06503 1.31382 D16 -2.99325 -0.00044 0.00000 0.00500 0.00485 -2.98840 D17 2.34601 0.00013 0.00000 -0.23122 -0.23106 2.11495 D18 -1.86815 0.00035 0.00000 -0.23531 -0.23511 -2.10326 D19 0.22059 0.00044 0.00000 -0.22481 -0.22471 -0.00413 D20 0.61622 -0.00047 0.00000 -0.26898 -0.26919 0.34702 D21 2.68524 -0.00024 0.00000 -0.27306 -0.27324 2.41200 D22 -1.50921 -0.00015 0.00000 -0.26256 -0.26284 -1.77205 D23 -1.00412 0.00017 0.00000 -0.24073 -0.24065 -1.24478 D24 1.06490 0.00040 0.00000 -0.24482 -0.24470 0.82020 D25 -3.12955 0.00049 0.00000 -0.23432 -0.23430 2.91933 D26 3.13626 -0.00001 0.00000 -0.00628 -0.00627 3.12999 D27 -0.00570 -0.00002 0.00000 -0.00752 -0.00751 -0.01322 D28 0.00148 0.00003 0.00000 0.00178 0.00178 0.00326 D29 -3.14048 0.00002 0.00000 0.00054 0.00053 -3.13995 D30 -3.13473 0.00004 0.00000 0.00809 0.00810 -3.12663 D31 -0.00618 -0.00002 0.00000 0.00544 0.00545 -0.00073 D32 -0.00030 -0.00001 0.00000 -0.00040 -0.00040 -0.00070 D33 3.12826 -0.00007 0.00000 -0.00305 -0.00305 3.12521 D34 -0.00183 -0.00003 0.00000 -0.00178 -0.00178 -0.00361 D35 3.14033 -0.00001 0.00000 -0.00088 -0.00088 3.13946 D36 3.14014 -0.00002 0.00000 -0.00053 -0.00053 3.13961 D37 -0.00089 -0.00000 0.00000 0.00038 0.00038 -0.00051 D38 0.00096 0.00000 0.00000 0.00037 0.00037 0.00133 D39 -3.13795 0.00002 0.00000 0.00153 0.00153 -3.13642 D40 -3.14120 -0.00001 0.00000 -0.00054 -0.00054 3.14144 D41 0.00307 0.00000 0.00000 0.00062 0.00063 0.00370 D42 0.00021 0.00002 0.00000 0.00100 0.00099 0.00120 D43 -3.13762 0.00002 0.00000 0.00162 0.00162 -3.13601 D44 3.13912 0.00000 0.00000 -0.00017 -0.00017 3.13895 D45 0.00129 0.00001 0.00000 0.00045 0.00045 0.00174 D46 -0.00053 -0.00001 0.00000 -0.00097 -0.00097 -0.00150 D47 -3.12918 0.00004 0.00000 0.00164 0.00164 -3.12754 D48 3.13731 -0.00002 0.00000 -0.00159 -0.00159 3.13572 D49 0.00866 0.00004 0.00000 0.00102 0.00102 0.00968 Item Value Threshold Converged? Maximum Force 0.001894 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.436374 0.001800 NO RMS Displacement 0.082172 0.001200 NO Predicted change in Energy=-5.531232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111902 0.045976 -0.009610 2 6 0 0.143040 -0.260630 2.816312 3 6 0 1.257744 0.063399 0.705228 4 6 0 2.048340 1.284080 1.052190 5 1 0 2.144434 1.390226 2.136485 6 1 0 3.065313 1.215687 0.650139 7 1 0 1.578167 2.178805 0.644756 8 1 0 1.786905 -0.864327 0.893526 9 17 0 -0.574152 -1.868020 2.771986 10 17 0 -1.168433 0.921670 3.030150 11 1 0 -0.375983 1.000929 -0.187136 12 6 0 -0.580797 -1.106764 -0.566954 13 6 0 -1.851485 -0.916845 -1.135718 14 6 0 -2.554710 -1.974084 -1.694777 15 6 0 -2.001684 -3.250858 -1.703116 16 6 0 -0.741784 -3.459144 -1.146458 17 6 0 -0.039394 -2.403872 -0.584796 18 1 0 0.943431 -2.586130 -0.169789 19 1 0 -0.303840 -4.450206 -1.154711 20 1 0 -2.545696 -4.078019 -2.143033 21 1 0 -3.533934 -1.802599 -2.125534 22 1 0 -2.285492 0.076762 -1.133057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.842677 0.000000 3 C 1.350648 2.409198 0.000000 4 C 2.531819 3.021328 1.495154 0.000000 5 H 3.247139 2.681990 2.143638 1.093707 0.000000 6 H 3.244400 3.925748 2.144320 1.095700 1.757187 7 H 2.669660 3.567364 2.140389 1.089770 1.779823 8 H 2.109488 2.600740 1.084501 2.170063 2.599188 9 Cl 3.445479 1.760690 3.370120 4.446447 4.290773 10 Cl 3.412659 1.778630 3.468174 3.793586 3.463130 11 H 1.086961 3.298730 2.084307 2.737415 3.450111 12 C 1.455772 3.561793 2.523482 3.905140 4.579347 13 C 2.459681 4.475186 3.743963 4.983938 5.656611 14 C 3.745831 5.528445 4.944306 6.272920 6.933909 15 C 4.266652 5.828081 5.235293 6.675332 7.312488 16 C 3.782468 5.168844 4.453669 5.925961 6.528733 17 C 2.521008 4.024214 3.071507 4.543054 5.154575 18 H 2.764973 3.868511 2.807927 4.206255 4.751075 19 H 4.658299 5.789756 5.125480 6.579148 7.136992 20 H 5.349921 6.811524 6.303181 7.750272 8.379337 21 H 4.602878 6.349775 5.869867 7.126520 7.784779 22 H 2.647750 4.648561 3.991741 5.001502 5.660330 6 7 8 9 10 6 H 0.000000 7 H 1.771788 0.000000 8 H 2.453573 3.060410 0.000000 9 Cl 5.220841 5.053154 3.179718 0.000000 10 Cl 4.865749 3.848936 4.060662 2.863946 0.000000 11 H 3.548192 2.428607 3.053701 4.126323 3.314392 12 C 4.491014 4.113918 2.792452 3.424628 4.171213 13 C 5.649060 4.951327 4.166349 4.219771 4.604471 14 C 6.874440 6.308769 5.174987 4.887313 5.712450 15 C 7.152782 6.914410 5.176049 4.896593 6.364597 16 C 6.290929 6.354296 4.157990 4.232492 6.067752 17 C 4.926000 5.012905 2.809092 3.441088 5.040019 18 H 4.430404 4.875549 2.192417 3.387150 5.196561 19 H 6.834546 7.122065 4.628717 4.707410 6.864228 20 H 8.204179 7.995364 6.190310 5.738336 7.324996 21 H 7.769458 7.046960 6.189217 5.722787 6.292719 22 H 5.753960 4.744161 4.645116 4.686174 4.392492 11 12 13 14 15 11 H 0.000000 12 C 2.151413 0.000000 13 C 2.598994 1.405065 0.000000 14 C 3.983784 2.433220 1.387382 0.000000 15 C 4.797790 2.811925 2.406682 1.391423 0.000000 16 C 4.576719 2.428051 2.773956 2.406814 1.393053 17 C 3.444429 1.405676 2.407994 2.782731 2.412179 18 H 3.822060 2.160911 3.395745 3.864864 3.386245 19 H 5.536811 3.405990 3.857486 3.389581 2.149850 20 H 5.859087 3.895281 3.389636 2.151175 1.083361 21 H 4.646484 3.410920 2.143579 1.083439 2.150275 22 H 2.322731 2.151091 1.084262 2.143357 3.388004 16 17 18 19 20 16 C 0.000000 17 C 1.386512 0.000000 18 H 2.134475 1.082309 0.000000 19 H 1.083544 2.140612 2.449599 0.000000 20 H 2.151806 3.392996 4.277082 2.478149 0.000000 21 H 3.390993 3.866163 4.948298 4.287870 2.480818 22 H 3.858218 3.391031 4.294744 4.941746 4.283685 21 22 21 H 0.000000 22 H 2.464876 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168017 1.344921 0.383054 2 6 0 2.105784 -0.536245 -0.504124 3 6 0 1.065406 1.635279 -0.583711 4 6 0 2.288223 2.478134 -0.411089 5 1 0 3.189684 1.911882 -0.661934 6 1 0 2.261702 3.343511 -1.082637 7 1 0 2.366706 2.841529 0.613305 8 1 0 0.822126 1.430864 -1.620616 9 17 0 0.903419 -1.697481 -1.057188 10 17 0 2.557870 -0.963260 1.162249 11 1 0 0.448132 1.581265 1.406363 12 6 0 -1.141527 0.726355 0.235597 13 6 0 -1.846154 0.360245 1.394766 14 6 0 -3.103905 -0.220373 1.318804 15 6 0 -3.692417 -0.446318 0.078376 16 6 0 -3.010987 -0.087895 -1.082565 17 6 0 -1.752710 0.489673 -1.007931 18 1 0 -1.247155 0.772234 -1.922243 19 1 0 -3.466456 -0.256660 -2.051137 20 1 0 -4.676431 -0.895086 0.015163 21 1 0 -3.626457 -0.495746 2.227071 22 1 0 -1.392142 0.536157 2.363556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0129187 0.4448140 0.4048467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 826.7539202023 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.36D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999901 -0.014059 0.000811 -0.000267 Ang= -1.61 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.52987018 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0030 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 -0.000530428 0.001423702 -0.002250304 2 6 -0.002190842 -0.000759727 0.000366932 3 6 0.008689188 -0.004997579 0.000531056 4 6 -0.002429273 0.003467365 0.000515871 5 1 -0.000171097 0.000182270 -0.000864270 6 1 -0.001815655 -0.000703602 -0.001256951 7 1 0.000517218 0.002376995 0.001193642 8 1 -0.002334991 -0.002149159 -0.000193302 9 17 0.000351863 -0.000519172 0.000976402 10 17 0.000128885 0.000701043 0.000582688 11 1 0.000001308 0.000515058 -0.000367585 12 6 -0.000278887 0.000369423 0.000575378 13 6 -0.000049008 -0.000033596 0.000221837 14 6 0.000051974 0.000012601 -0.000016538 15 6 -0.000075965 -0.000042036 -0.000048852 16 6 -0.000001748 0.000066189 0.000023497 17 6 0.000052188 -0.000097647 0.000034123 18 1 0.000091855 0.000183172 0.000008172 19 1 -0.000000976 -0.000005567 0.000016412 20 1 -0.000011843 -0.000002230 0.000000810 21 1 -0.000001550 0.000003169 -0.000004100 22 1 0.000007785 0.000009329 -0.000044916 ------------------------------------------------------------------- Cartesian Forces: Max 0.008689188 RMS 0.001550828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003606622 RMS 0.000965675 Search for a saddle point. Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06985 0.00049 0.00349 0.00541 0.01431 Eigenvalues --- 0.01608 0.01661 0.01707 0.01755 0.02233 Eigenvalues --- 0.02247 0.02426 0.02552 0.02663 0.02670 Eigenvalues --- 0.02753 0.02798 0.04381 0.04502 0.05918 Eigenvalues --- 0.06587 0.07738 0.09932 0.10926 0.11504 Eigenvalues --- 0.11803 0.11929 0.12325 0.12382 0.12762 Eigenvalues --- 0.13640 0.14320 0.14908 0.15530 0.15900 Eigenvalues --- 0.17417 0.19234 0.19497 0.20193 0.22298 Eigenvalues --- 0.23599 0.28564 0.29008 0.32738 0.33280 Eigenvalues --- 0.33334 0.34035 0.34301 0.35024 0.35322 Eigenvalues --- 0.35543 0.35654 0.35787 0.36520 0.40417 Eigenvalues --- 0.41790 0.43959 0.45051 0.47416 0.50534 Eigenvectors required to have negative eigenvalues: R4 A10 R1 A7 D2 1 0.96412 -0.11062 -0.09431 0.08720 0.06348 A6 D5 A5 D25 D24 1 -0.05871 0.05769 0.05762 0.05468 0.05155 RFO step: Lambda0=9.736882769D-05 Lambda=-1.40525886D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05478290 RMS(Int)= 0.00386844 Iteration 2 RMS(Cart)= 0.00410820 RMS(Int)= 0.00006606 Iteration 3 RMS(Cart)= 0.00001881 RMS(Int)= 0.00006450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55235 0.00158 0.00000 0.00897 0.00897 2.56133 R2 2.05406 0.00051 0.00000 0.00072 0.00072 2.05477 R3 2.75101 -0.00055 0.00000 -0.00255 -0.00255 2.74846 R4 4.55272 0.00256 0.00000 -0.03110 -0.03110 4.52162 R5 3.32722 0.00031 0.00000 -0.00159 -0.00159 3.32563 R6 3.36112 0.00044 0.00000 -0.00076 -0.00076 3.36037 R7 2.82543 0.00219 0.00000 0.00494 0.00494 2.83038 R8 2.04941 0.00066 0.00000 0.00000 0.00000 2.04941 R9 2.06681 -0.00086 0.00000 -0.00362 -0.00362 2.06319 R10 2.07057 -0.00118 0.00000 -0.00148 -0.00148 2.06910 R11 2.05937 0.00128 0.00000 0.00284 0.00284 2.06221 R12 2.65519 -0.00006 0.00000 0.00023 0.00023 2.65542 R13 2.65634 -0.00010 0.00000 0.00061 0.00061 2.65695 R14 2.62177 0.00001 0.00000 -0.00005 -0.00005 2.62172 R15 2.04896 0.00000 0.00000 0.00004 0.00004 2.04900 R16 2.62941 0.00003 0.00000 0.00009 0.00009 2.62950 R17 2.04740 0.00000 0.00000 0.00004 0.00004 2.04744 R18 2.63249 0.00008 0.00000 0.00033 0.00033 2.63282 R19 2.04726 0.00001 0.00000 -0.00002 -0.00002 2.04724 R20 2.62013 -0.00000 0.00000 -0.00029 -0.00029 2.61984 R21 2.04760 0.00001 0.00000 0.00004 0.00004 2.04764 R22 2.04527 0.00006 0.00000 0.00021 0.00021 2.04548 A1 2.04418 0.00002 0.00000 -0.00194 -0.00197 2.04221 A2 2.23511 -0.00015 0.00000 -0.00017 -0.00020 2.23491 A3 2.00377 0.00012 0.00000 0.00189 0.00186 2.00562 A4 1.86418 0.00234 0.00000 0.01933 0.01922 1.88340 A5 1.93597 0.00071 0.00000 0.00516 0.00506 1.94103 A6 1.88549 -0.00001 0.00000 0.00719 0.00698 1.89247 A7 1.64036 0.00105 0.00000 -0.00096 -0.00135 1.63900 A8 2.19191 -0.00353 0.00000 -0.03233 -0.03240 2.15951 A9 2.08840 -0.00006 0.00000 -0.00424 -0.00423 2.08417 A10 1.72250 -0.00036 0.00000 -0.01119 -0.01144 1.71105 A11 1.52935 -0.00052 0.00000 0.01301 0.01316 1.54250 A12 1.98243 0.00361 0.00000 0.03721 0.03729 2.01972 A13 1.93452 0.00010 0.00000 0.00204 0.00202 1.93654 A14 1.93336 -0.00273 0.00000 -0.01696 -0.01691 1.91644 A15 1.93415 0.00339 0.00000 0.01644 0.01645 1.95060 A16 1.86323 0.00119 0.00000 0.01107 0.01108 1.87431 A17 1.90591 -0.00163 0.00000 -0.00804 -0.00808 1.89783 A18 1.89073 -0.00043 0.00000 -0.00499 -0.00492 1.88581 A19 2.06948 0.00026 0.00000 0.00172 0.00172 2.07120 A20 2.15589 -0.00037 0.00000 -0.00142 -0.00143 2.15446 A21 2.05772 0.00011 0.00000 -0.00024 -0.00024 2.05748 A22 2.11590 -0.00006 0.00000 -0.00010 -0.00010 2.11580 A23 2.07701 0.00004 0.00000 0.00011 0.00011 2.07712 A24 2.09027 0.00002 0.00000 -0.00001 -0.00001 2.09026 A25 2.09463 0.00002 0.00000 0.00035 0.00035 2.09498 A26 2.09176 -0.00001 0.00000 -0.00017 -0.00017 2.09159 A27 2.09680 -0.00001 0.00000 -0.00018 -0.00018 2.09662 A28 2.08779 -0.00003 0.00000 -0.00023 -0.00023 2.08756 A29 2.09839 0.00001 0.00000 0.00010 0.00010 2.09848 A30 2.09701 0.00002 0.00000 0.00013 0.00013 2.09714 A31 2.10162 -0.00000 0.00000 0.00001 0.00001 2.10162 A32 2.09354 0.00001 0.00000 -0.00006 -0.00006 2.09347 A33 2.08802 -0.00000 0.00000 0.00006 0.00006 2.08808 A34 2.10871 -0.00003 0.00000 0.00021 0.00021 2.10892 A35 2.09471 -0.00018 0.00000 -0.00106 -0.00106 2.09365 A36 2.07966 0.00021 0.00000 0.00085 0.00085 2.08051 D1 1.59548 0.00007 0.00000 -0.01109 -0.01103 1.58445 D2 -0.21370 0.00060 0.00000 0.01161 0.01158 -0.20212 D3 -3.12504 0.00006 0.00000 0.00308 0.00306 -3.12198 D4 -1.52745 0.00031 0.00000 0.00426 0.00431 -1.52315 D5 2.94655 0.00084 0.00000 0.02696 0.02692 2.97347 D6 0.03521 0.00030 0.00000 0.01843 0.01840 0.05361 D7 3.00343 -0.00024 0.00000 -0.01135 -0.01135 2.99207 D8 -0.15392 -0.00018 0.00000 -0.00641 -0.00642 -0.16034 D9 -0.11987 -0.00000 0.00000 0.00374 0.00375 -0.11612 D10 3.00597 0.00006 0.00000 0.00867 0.00868 3.01465 D11 1.14922 0.00205 0.00000 0.00392 0.00399 1.15321 D12 -2.91870 -0.00141 0.00000 -0.03192 -0.03184 -2.95054 D13 -0.93773 0.00215 0.00000 0.00743 0.00745 -0.93028 D14 -0.90145 0.00030 0.00000 -0.01885 -0.01890 -0.92035 D15 1.31382 -0.00316 0.00000 -0.05469 -0.05473 1.25909 D16 -2.98840 0.00040 0.00000 -0.01535 -0.01544 -3.00384 D17 2.11495 0.00055 0.00000 0.15634 0.15645 2.27140 D18 -2.10326 0.00036 0.00000 0.16062 0.16074 -1.94253 D19 -0.00413 0.00026 0.00000 0.15399 0.15406 0.14994 D20 0.34702 0.00056 0.00000 0.17573 0.17561 0.52264 D21 2.41200 0.00036 0.00000 0.18001 0.17990 2.59189 D22 -1.77205 0.00026 0.00000 0.17338 0.17322 -1.59883 D23 -1.24478 0.00071 0.00000 0.16027 0.16031 -1.08447 D24 0.82020 0.00051 0.00000 0.16455 0.16459 0.98479 D25 2.91933 0.00041 0.00000 0.15792 0.15792 3.07725 D26 3.12999 0.00003 0.00000 0.00413 0.00414 3.13413 D27 -0.01322 0.00006 0.00000 0.00496 0.00496 -0.00826 D28 0.00326 -0.00002 0.00000 -0.00051 -0.00051 0.00275 D29 -3.13995 0.00001 0.00000 0.00031 0.00031 -3.13964 D30 -3.12663 -0.00005 0.00000 -0.00517 -0.00516 -3.13180 D31 -0.00073 -0.00007 0.00000 -0.00537 -0.00537 -0.00610 D32 -0.00070 0.00001 0.00000 -0.00025 -0.00025 -0.00095 D33 3.12521 -0.00001 0.00000 -0.00045 -0.00045 3.12475 D34 -0.00361 0.00003 0.00000 0.00092 0.00092 -0.00269 D35 3.13946 0.00001 0.00000 0.00037 0.00037 3.13983 D36 3.13961 -0.00000 0.00000 0.00009 0.00009 3.13971 D37 -0.00051 -0.00001 0.00000 -0.00046 -0.00046 -0.00097 D38 0.00133 -0.00001 0.00000 -0.00057 -0.00057 0.00076 D39 -3.13642 -0.00001 0.00000 -0.00087 -0.00087 -3.13729 D40 3.14144 -0.00000 0.00000 -0.00001 -0.00001 3.14143 D41 0.00370 -0.00000 0.00000 -0.00032 -0.00032 0.00338 D42 0.00120 -0.00000 0.00000 -0.00018 -0.00018 0.00102 D43 -3.13601 -0.00000 0.00000 -0.00035 -0.00035 -3.13636 D44 3.13895 -0.00000 0.00000 0.00012 0.00012 3.13908 D45 0.00174 -0.00000 0.00000 -0.00004 -0.00004 0.00170 D46 -0.00150 0.00001 0.00000 0.00059 0.00059 -0.00091 D47 -3.12754 0.00002 0.00000 0.00081 0.00081 -3.12673 D48 3.13572 0.00001 0.00000 0.00076 0.00076 3.13648 D49 0.00968 0.00002 0.00000 0.00098 0.00098 0.01066 Item Value Threshold Converged? Maximum Force 0.003607 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.282647 0.001800 NO RMS Displacement 0.054707 0.001200 NO Predicted change in Energy=-8.331360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132909 0.035329 -0.017684 2 6 0 0.136118 -0.258514 2.796212 3 6 0 1.274299 0.043181 0.713252 4 6 0 2.028103 1.288713 1.065026 5 1 0 2.250288 1.322036 2.133452 6 1 0 2.983939 1.307072 0.531278 7 1 0 1.472357 2.188018 0.794326 8 1 0 1.794992 -0.890066 0.897842 9 17 0 -0.604572 -1.854836 2.781989 10 17 0 -1.146452 0.954470 3.010180 11 1 0 -0.346779 0.994963 -0.194621 12 6 0 -0.567394 -1.111537 -0.574121 13 6 0 -1.834944 -0.914245 -1.147656 14 6 0 -2.545811 -1.969031 -1.701601 15 6 0 -2.004738 -3.250994 -1.699167 16 6 0 -0.748238 -3.466751 -1.137261 17 6 0 -0.037781 -2.413953 -0.581509 18 1 0 0.942637 -2.601157 -0.162734 19 1 0 -0.319571 -4.461916 -1.136755 20 1 0 -2.555284 -4.076293 -2.134407 21 1 0 -3.522198 -1.791691 -2.136461 22 1 0 -2.259985 0.083239 -1.153494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.829198 0.000000 3 C 1.355396 2.392739 0.000000 4 C 2.516941 2.995083 1.497770 0.000000 5 H 3.281203 2.721600 2.145925 1.091792 0.000000 6 H 3.169710 3.961195 2.133870 1.094918 1.762222 7 H 2.662246 3.431996 2.155488 1.091275 1.774361 8 H 2.111175 2.598948 1.084502 2.197583 2.574378 9 Cl 3.457567 1.759849 3.378209 4.445316 4.320109 10 Cl 3.413143 1.778229 3.459243 3.738067 3.527266 11 H 1.087339 3.278639 2.087587 2.704268 3.503093 12 C 1.454424 3.547073 2.526368 3.896743 4.603538 13 C 2.459873 4.457484 3.747938 4.967104 5.696994 14 C 3.745474 5.508987 4.947095 6.260016 6.967160 15 C 4.265775 5.809185 5.236739 6.671844 7.328493 16 C 3.780799 5.152386 4.453614 5.930648 6.528492 17 C 2.519130 4.010631 3.071721 4.548482 5.154017 18 H 2.761840 3.859250 2.805330 4.220986 4.730102 19 H 4.656423 5.774467 5.124339 6.590080 7.124081 20 H 5.349050 6.791913 6.304358 7.747715 8.393456 21 H 4.602936 6.329705 5.873159 7.109447 7.826177 22 H 2.649208 4.632308 3.997187 4.976213 5.716746 6 7 8 9 10 6 H 0.000000 7 H 1.769220 0.000000 8 H 2.524951 3.096678 0.000000 9 Cl 5.285903 4.960756 3.199796 0.000000 10 Cl 4.830053 3.645519 4.064035 2.870175 0.000000 11 H 3.423160 2.389698 3.055159 4.128924 3.303312 12 C 4.436614 4.113429 2.792237 3.437637 4.177429 13 C 5.565492 4.932907 4.166663 4.223818 4.610176 14 C 6.804170 6.297331 5.173377 4.887129 5.718911 15 C 7.116020 6.920300 5.172657 4.898007 6.371855 16 C 6.285106 6.374833 4.153188 4.240216 6.075117 17 C 4.920886 5.035035 2.805311 3.456440 5.047342 18 H 4.463499 4.912512 2.186130 3.409141 5.203284 19 H 6.853958 7.152741 4.622669 4.715362 6.871539 20 H 8.171259 8.002560 6.186394 5.736819 7.332132 21 H 7.684333 7.026605 6.188087 5.719062 6.298689 22 H 5.642247 4.706854 4.647379 4.688768 4.397178 11 12 13 14 15 11 H 0.000000 12 C 2.151752 0.000000 13 C 2.601535 1.405187 0.000000 14 C 3.986476 2.433236 1.387357 0.000000 15 C 4.800066 2.812287 2.406946 1.391473 0.000000 16 C 4.577842 2.428346 2.774226 2.406847 1.393227 17 C 3.444688 1.405998 2.408203 2.782584 2.412201 18 H 3.820431 2.160648 3.395689 3.864837 3.386728 19 H 5.537679 3.406319 3.857777 3.389642 2.149983 20 H 5.861561 3.895635 3.389854 2.151270 1.083353 21 H 4.649673 3.410921 2.143471 1.083459 2.150227 22 H 2.326162 2.151285 1.084282 2.143346 3.388218 16 17 18 19 20 16 C 0.000000 17 C 1.386360 0.000000 18 H 2.134951 1.082422 0.000000 19 H 1.083563 2.140527 2.450369 0.000000 20 H 2.152035 3.393035 4.277729 2.478392 0.000000 21 H 3.391029 3.866037 4.948291 4.287929 2.480793 22 H 3.858507 3.391360 4.294691 4.942056 4.283818 21 22 21 H 0.000000 22 H 2.464704 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165569 1.357574 0.344067 2 6 0 2.084940 -0.542130 -0.499438 3 6 0 1.064592 1.617813 -0.636307 4 6 0 2.297263 2.444749 -0.436270 5 1 0 3.179956 1.928849 -0.819295 6 1 0 2.204901 3.387262 -0.985802 7 1 0 2.459030 2.681699 0.616616 8 1 0 0.807860 1.397259 -1.666642 9 17 0 0.899106 -1.734715 -1.017713 10 17 0 2.570051 -0.920003 1.169087 11 1 0 0.456257 1.611211 1.360666 12 6 0 -1.144306 0.738186 0.217837 13 6 0 -1.843246 0.394843 1.387516 14 6 0 -3.099850 -0.190200 1.328956 15 6 0 -3.692812 -0.444722 0.096150 16 6 0 -3.016878 -0.109536 -1.075108 17 6 0 -1.760236 0.473199 -1.017980 18 1 0 -1.258640 0.738372 -1.939784 19 1 0 -3.475557 -0.300833 -2.037983 20 1 0 -4.675631 -0.897794 0.046696 21 1 0 -3.618026 -0.447308 2.245075 22 1 0 -1.386041 0.592830 2.350549 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0176689 0.4446794 0.4045157 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 826.8956211158 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.34D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999946 0.010338 -0.001182 0.000159 Ang= 1.19 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.53069068 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0030 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 0.000933422 0.000065542 -0.000154576 2 6 -0.000201545 -0.000215079 0.001097414 3 6 0.000213817 0.000494395 -0.001573132 4 6 -0.000074493 -0.000118146 -0.000082224 5 1 0.000326607 -0.000228549 -0.000053053 6 1 -0.000110546 0.000247745 -0.000309907 7 1 -0.000195562 -0.000099883 0.000313642 8 1 -0.000255187 -0.000052598 0.000481762 9 17 -0.000272651 -0.000250176 0.000241542 10 17 -0.000386764 0.000232960 0.000180066 11 1 0.000040171 -0.000026576 -0.000043001 12 6 -0.000065708 -0.000127307 -0.000134961 13 6 0.000089954 0.000033963 0.000110445 14 6 -0.000017433 -0.000066387 -0.000005833 15 6 0.000003523 0.000046307 0.000002920 16 6 -0.000009769 -0.000014085 -0.000013958 17 6 -0.000026267 0.000063729 -0.000048315 18 1 0.000004908 0.000009899 -0.000002635 19 1 -0.000002350 -0.000000131 0.000002652 20 1 -0.000001548 0.000000637 -0.000000213 21 1 0.000001766 0.000000817 0.000000310 22 1 0.000005656 0.000002924 -0.000008945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573132 RMS 0.000308231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001760664 RMS 0.000235508 Search for a saddle point. Step number 17 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06538 0.00029 0.00346 0.00541 0.01430 Eigenvalues --- 0.01609 0.01661 0.01706 0.01754 0.02233 Eigenvalues --- 0.02247 0.02426 0.02552 0.02661 0.02683 Eigenvalues --- 0.02779 0.02817 0.04381 0.04501 0.05974 Eigenvalues --- 0.06609 0.07713 0.10017 0.10926 0.11506 Eigenvalues --- 0.11807 0.11929 0.12344 0.12385 0.12763 Eigenvalues --- 0.13684 0.14353 0.14927 0.15563 0.15928 Eigenvalues --- 0.17418 0.19234 0.19497 0.20193 0.22331 Eigenvalues --- 0.23603 0.28579 0.29008 0.32740 0.33285 Eigenvalues --- 0.33340 0.34040 0.34301 0.35024 0.35322 Eigenvalues --- 0.35543 0.35654 0.35787 0.36521 0.40417 Eigenvalues --- 0.41801 0.43960 0.45055 0.47423 0.50534 Eigenvectors required to have negative eigenvalues: R4 A10 R1 A7 D25 1 -0.96359 0.11103 0.09278 -0.08421 -0.07318 D24 D23 D2 D5 A6 1 -0.07025 -0.06845 -0.06662 -0.06372 0.05776 RFO step: Lambda0=6.031550522D-05 Lambda=-5.77979942D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06536978 RMS(Int)= 0.02088083 Iteration 2 RMS(Cart)= 0.02365867 RMS(Int)= 0.00076886 Iteration 3 RMS(Cart)= 0.00079304 RMS(Int)= 0.00002935 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00002934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56133 -0.00065 0.00000 0.00119 0.00119 2.56251 R2 2.05477 -0.00003 0.00000 -0.00077 -0.00077 2.05400 R3 2.74846 0.00009 0.00000 -0.00225 -0.00225 2.74621 R4 4.52162 0.00176 0.00000 -0.05777 -0.05777 4.46385 R5 3.32563 0.00034 0.00000 0.00528 0.00528 3.33091 R6 3.36037 0.00046 0.00000 0.00400 0.00400 3.36436 R7 2.83038 -0.00022 0.00000 -0.00427 -0.00427 2.82611 R8 2.04941 0.00000 0.00000 0.00043 0.00043 2.04984 R9 2.06319 0.00001 0.00000 -0.00214 -0.00214 2.06105 R10 2.06910 0.00006 0.00000 0.00384 0.00384 2.07294 R11 2.06221 -0.00006 0.00000 -0.00144 -0.00144 2.06077 R12 2.65542 -0.00010 0.00000 0.00034 0.00034 2.65576 R13 2.65695 -0.00007 0.00000 0.00036 0.00036 2.65731 R14 2.62172 0.00004 0.00000 -0.00014 -0.00014 2.62158 R15 2.04900 0.00000 0.00000 -0.00004 -0.00004 2.04895 R16 2.62950 -0.00004 0.00000 -0.00001 -0.00001 2.62949 R17 2.04744 -0.00000 0.00000 -0.00003 -0.00003 2.04741 R18 2.63282 -0.00001 0.00000 0.00011 0.00011 2.63292 R19 2.04724 0.00000 0.00000 -0.00001 -0.00001 2.04723 R20 2.61984 0.00001 0.00000 -0.00019 -0.00019 2.61965 R21 2.04764 -0.00000 0.00000 -0.00003 -0.00003 2.04760 R22 2.04548 0.00000 0.00000 0.00001 0.00001 2.04549 A1 2.04221 -0.00005 0.00000 0.00211 0.00211 2.04432 A2 2.23491 0.00011 0.00000 -0.00392 -0.00392 2.23099 A3 2.00562 -0.00006 0.00000 0.00173 0.00173 2.00735 A4 1.88340 0.00073 0.00000 0.00328 0.00328 1.88669 A5 1.94103 0.00033 0.00000 -0.00453 -0.00453 1.93650 A6 1.89247 -0.00040 0.00000 -0.00215 -0.00214 1.89032 A7 1.63900 0.00045 0.00000 0.01117 0.01107 1.65007 A8 2.15951 -0.00011 0.00000 0.01490 0.01479 2.17431 A9 2.08417 0.00001 0.00000 -0.00726 -0.00736 2.07681 A10 1.71105 -0.00028 0.00000 0.00247 0.00234 1.71339 A11 1.54250 -0.00013 0.00000 0.00768 0.00777 1.55027 A12 2.01972 0.00009 0.00000 -0.01252 -0.01258 2.00714 A13 1.93654 -0.00005 0.00000 -0.00615 -0.00618 1.93035 A14 1.91644 0.00012 0.00000 0.01260 0.01263 1.92907 A15 1.95060 -0.00014 0.00000 -0.01182 -0.01183 1.93877 A16 1.87431 -0.00001 0.00000 0.00382 0.00382 1.87813 A17 1.89783 0.00009 0.00000 0.00564 0.00558 1.90341 A18 1.88581 0.00000 0.00000 -0.00348 -0.00344 1.88238 A19 2.07120 -0.00007 0.00000 -0.00076 -0.00077 2.07043 A20 2.15446 0.00005 0.00000 0.00065 0.00065 2.15510 A21 2.05748 0.00002 0.00000 0.00016 0.00015 2.05764 A22 2.11580 0.00000 0.00000 -0.00011 -0.00011 2.11569 A23 2.07712 -0.00000 0.00000 -0.00005 -0.00005 2.07707 A24 2.09026 0.00000 0.00000 0.00016 0.00016 2.09042 A25 2.09498 -0.00001 0.00000 -0.00008 -0.00008 2.09490 A26 2.09159 0.00000 0.00000 0.00004 0.00004 2.09162 A27 2.09662 0.00000 0.00000 0.00004 0.00004 2.09666 A28 2.08756 -0.00000 0.00000 0.00023 0.00023 2.08779 A29 2.09848 0.00000 0.00000 -0.00010 -0.00010 2.09838 A30 2.09714 0.00000 0.00000 -0.00013 -0.00013 2.09701 A31 2.10162 -0.00001 0.00000 0.00001 0.00001 2.10163 A32 2.09347 0.00001 0.00000 -0.00004 -0.00004 2.09343 A33 2.08808 0.00001 0.00000 0.00003 0.00003 2.08812 A34 2.10892 0.00000 0.00000 -0.00021 -0.00021 2.10871 A35 2.09365 -0.00001 0.00000 0.00025 0.00025 2.09390 A36 2.08051 0.00001 0.00000 -0.00000 -0.00001 2.08050 D1 1.58445 -0.00007 0.00000 -0.01759 -0.01752 1.56692 D2 -0.20212 -0.00002 0.00000 -0.03163 -0.03168 -0.23380 D3 -3.12198 0.00004 0.00000 -0.00298 -0.00300 -3.12498 D4 -1.52315 -0.00009 0.00000 -0.01483 -0.01476 -1.53791 D5 2.97347 -0.00004 0.00000 -0.02887 -0.02892 2.94455 D6 0.05361 0.00001 0.00000 -0.00022 -0.00024 0.05337 D7 2.99207 -0.00005 0.00000 -0.00084 -0.00084 2.99123 D8 -0.16034 -0.00005 0.00000 0.00419 0.00419 -0.15615 D9 -0.11612 -0.00008 0.00000 0.00186 0.00186 -0.11427 D10 3.01465 -0.00007 0.00000 0.00689 0.00689 3.02154 D11 1.15321 0.00010 0.00000 0.00143 0.00145 1.15466 D12 -2.95054 0.00003 0.00000 0.01962 0.01962 -2.93092 D13 -0.93028 0.00010 0.00000 0.00815 0.00813 -0.92215 D14 -0.92035 -0.00006 0.00000 0.00465 0.00467 -0.91568 D15 1.25909 -0.00012 0.00000 0.02284 0.02284 1.28193 D16 -3.00384 -0.00006 0.00000 0.01137 0.01135 -2.99249 D17 2.27140 0.00036 0.00000 0.27729 0.27732 2.54872 D18 -1.94253 0.00040 0.00000 0.28618 0.28619 -1.65633 D19 0.14994 0.00039 0.00000 0.28260 0.28258 0.43252 D20 0.52264 0.00004 0.00000 0.25789 0.25788 0.78052 D21 2.59189 0.00007 0.00000 0.26677 0.26675 2.85865 D22 -1.59883 0.00006 0.00000 0.26319 0.26314 -1.33569 D23 -1.08447 0.00030 0.00000 0.25007 0.25010 -0.83437 D24 0.98479 0.00033 0.00000 0.25895 0.25898 1.24376 D25 3.07725 0.00032 0.00000 0.25537 0.25536 -2.95057 D26 3.13413 0.00001 0.00000 0.00271 0.00271 3.13684 D27 -0.00826 0.00001 0.00000 0.00293 0.00293 -0.00533 D28 0.00275 0.00000 0.00000 -0.00204 -0.00204 0.00071 D29 -3.13964 0.00000 0.00000 -0.00183 -0.00183 -3.14146 D30 -3.13180 -0.00000 0.00000 -0.00342 -0.00342 -3.13522 D31 -0.00610 -0.00001 0.00000 -0.00044 -0.00044 -0.00654 D32 -0.00095 0.00000 0.00000 0.00157 0.00157 0.00063 D33 3.12475 -0.00000 0.00000 0.00455 0.00455 3.12931 D34 -0.00269 -0.00000 0.00000 0.00093 0.00093 -0.00175 D35 3.13983 -0.00000 0.00000 0.00059 0.00059 3.14041 D36 3.13971 -0.00000 0.00000 0.00072 0.00072 3.14042 D37 -0.00097 -0.00000 0.00000 0.00037 0.00037 -0.00060 D38 0.00076 0.00000 0.00000 0.00069 0.00069 0.00145 D39 -3.13729 0.00000 0.00000 -0.00037 -0.00037 -3.13767 D40 3.14143 -0.00000 0.00000 0.00104 0.00104 -3.14072 D41 0.00338 -0.00000 0.00000 -0.00003 -0.00003 0.00335 D42 0.00102 0.00000 0.00000 -0.00115 -0.00115 -0.00013 D43 -3.13636 -0.00000 0.00000 -0.00173 -0.00173 -3.13808 D44 3.13908 0.00000 0.00000 -0.00009 -0.00009 3.13899 D45 0.00170 -0.00000 0.00000 -0.00066 -0.00066 0.00104 D46 -0.00091 -0.00000 0.00000 -0.00001 -0.00001 -0.00092 D47 -3.12673 0.00000 0.00000 -0.00297 -0.00297 -3.12970 D48 3.13648 0.00000 0.00000 0.00057 0.00057 3.13705 D49 0.01066 0.00000 0.00000 -0.00239 -0.00239 0.00827 Item Value Threshold Converged? Maximum Force 0.001761 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.477078 0.001800 NO RMS Displacement 0.086066 0.001200 NO Predicted change in Energy=-4.458005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121522 0.036154 -0.012924 2 6 0 0.125771 -0.219363 2.790761 3 6 0 1.254435 0.042248 0.732241 4 6 0 2.038770 1.268779 1.074283 5 1 0 2.481568 1.176770 2.066758 6 1 0 2.856826 1.414379 0.358120 7 1 0 1.408142 2.158032 1.046785 8 1 0 1.765933 -0.895901 0.919011 9 17 0 -0.629613 -1.811894 2.802564 10 17 0 -1.151503 1.006837 2.976851 11 1 0 -0.357491 0.994799 -0.194490 12 6 0 -0.569114 -1.112145 -0.575342 13 6 0 -1.830300 -0.917407 -1.164021 14 6 0 -2.534340 -1.974521 -1.722038 15 6 0 -1.993193 -3.256368 -1.707629 16 6 0 -0.743891 -3.470004 -1.128975 17 6 0 -0.039891 -2.414932 -0.569582 18 1 0 0.933910 -2.601100 -0.135184 19 1 0 -0.316103 -4.465465 -1.117772 20 1 0 -2.538575 -4.083588 -2.145709 21 1 0 -3.505542 -1.799200 -2.169115 22 1 0 -2.255427 0.079927 -1.178507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.815308 0.000000 3 C 1.356024 2.362166 0.000000 4 C 2.525316 2.969921 1.495511 0.000000 5 H 3.346027 2.832516 2.138675 1.090662 0.000000 6 H 3.085298 4.005686 2.142514 1.096953 1.765424 7 H 2.698285 3.215266 2.144553 1.090513 1.776362 8 H 2.107443 2.579009 1.084729 2.187325 2.474959 9 Cl 3.450574 1.762640 3.357635 4.426937 4.376410 10 Cl 3.391397 1.780344 3.428884 3.723738 3.749180 11 H 1.086931 3.258750 2.089136 2.725236 3.634090 12 C 1.453232 3.551137 2.523436 3.897579 4.639664 13 C 2.458437 4.466965 3.745976 4.975853 5.780633 14 C 3.743994 5.524684 4.944256 6.265121 7.031710 15 C 4.264358 5.826570 5.232678 6.668787 7.343173 16 C 3.779902 5.165976 4.448971 5.920609 6.496830 17 C 2.518680 4.017447 3.067207 4.537935 5.119411 18 H 2.762251 3.858357 2.800438 4.202320 4.638545 19 H 4.655833 5.788028 5.119435 6.575111 7.057125 20 H 5.347631 6.811733 6.300162 7.743917 8.403456 21 H 4.601443 6.346865 5.870790 7.118393 7.914828 22 H 2.647713 4.638401 3.996437 4.992850 5.845847 6 7 8 9 10 6 H 0.000000 7 H 1.768040 0.000000 8 H 2.615729 3.077474 0.000000 9 Cl 5.342228 4.795364 3.182052 0.000000 10 Cl 4.805263 3.406198 4.045560 2.871932 0.000000 11 H 3.288352 2.451802 3.053450 4.115082 3.269251 12 C 4.357951 4.151494 2.780701 3.450153 4.177002 13 C 5.451907 4.983322 4.156005 4.239759 4.616308 14 C 6.698983 6.347247 5.160515 4.911869 5.734134 15 C 7.043144 6.962156 5.157720 4.928254 6.389657 16 C 6.247704 6.406245 4.137568 4.268417 6.088191 17 C 4.890319 5.061763 2.790047 3.476032 5.051869 18 H 4.479400 4.926590 2.170552 3.420206 5.201050 19 H 6.842390 7.178373 4.607076 4.744340 6.885487 20 H 8.099824 8.045272 6.171113 5.769759 7.353707 21 H 7.562654 7.081384 6.175834 5.743581 6.316353 22 H 5.502464 4.763631 4.639306 4.697997 4.398273 11 12 13 14 15 11 H 0.000000 12 C 2.151522 0.000000 13 C 2.601093 1.405367 0.000000 14 C 3.986093 2.433253 1.387280 0.000000 15 C 4.799743 2.812075 2.406820 1.391467 0.000000 16 C 4.577885 2.428282 2.774395 2.407053 1.393283 17 C 3.444971 1.406188 2.408632 2.782876 2.412168 18 H 3.821219 2.160973 3.396201 3.865160 3.386722 19 H 5.537927 3.406317 3.857933 3.389766 2.149994 20 H 5.861262 3.895420 3.389700 2.151203 1.083350 21 H 4.649280 3.410977 2.143411 1.083442 2.150234 22 H 2.325390 2.151394 1.084259 2.143357 3.388157 16 17 18 19 20 16 C 0.000000 17 C 1.386259 0.000000 18 H 2.134860 1.082426 0.000000 19 H 1.083545 2.140441 2.450279 0.000000 20 H 2.152004 3.392935 4.277631 2.478278 0.000000 21 H 3.391194 3.866312 4.948600 4.287984 2.480725 22 H 3.858654 3.391713 4.295148 4.942191 4.283749 21 22 21 H 0.000000 22 H 2.464795 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161497 1.338339 0.355012 2 6 0 2.092615 -0.524447 -0.497497 3 6 0 1.061699 1.597024 -0.625558 4 6 0 2.285733 2.438862 -0.453500 5 1 0 3.102041 2.059570 -1.069391 6 1 0 2.088499 3.472380 -0.763736 7 1 0 2.605366 2.457947 0.588943 8 1 0 0.795088 1.380566 -1.654490 9 17 0 0.921599 -1.734638 -1.018130 10 17 0 2.576272 -0.897362 1.174818 11 1 0 0.454051 1.581515 1.373194 12 6 0 -1.151126 0.729126 0.221723 13 6 0 -1.854014 0.382225 1.388198 14 6 0 -3.112974 -0.196916 1.323684 15 6 0 -3.703873 -0.442796 0.088143 16 6 0 -3.023315 -0.105770 -1.079971 17 6 0 -1.764566 0.471561 -1.017113 18 1 0 -1.258184 0.735746 -1.936586 19 1 0 -3.479905 -0.291925 -2.044825 20 1 0 -4.688414 -0.891575 0.034066 21 1 0 -3.634464 -0.456454 2.237213 22 1 0 -1.397938 0.572971 2.353200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0245239 0.4423332 0.4040032 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 827.0502959429 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.35D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000582 0.000280 -0.001818 Ang= -0.22 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.53070145 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0030 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 0.000584273 0.000919938 0.000025920 2 6 -0.000159327 0.000093680 -0.000066857 3 6 0.002800770 -0.003636843 -0.001060400 4 6 -0.001320568 0.001419254 0.000100175 5 1 -0.000376721 0.000781969 0.000249594 6 1 -0.001036459 -0.001045710 0.000151367 7 1 0.000503440 0.001314986 0.000481571 8 1 -0.000347495 -0.000483967 -0.000353192 9 17 0.000155301 0.000012280 -0.000011819 10 17 -0.000173548 0.000300621 0.000405940 11 1 -0.000138791 0.000297813 -0.000132279 12 6 -0.000446360 0.000061283 0.000430050 13 6 -0.000045249 -0.000047339 -0.000118600 14 6 0.000012918 0.000062820 -0.000038488 15 6 0.000005401 -0.000026411 0.000012426 16 6 -0.000004807 0.000022984 -0.000017624 17 6 -0.000009720 -0.000070183 0.000087026 18 1 -0.000005939 0.000026451 -0.000139071 19 1 0.000002693 0.000002233 0.000001420 20 1 -0.000000340 -0.000000230 -0.000006150 21 1 -0.000005625 -0.000003477 0.000003564 22 1 0.000006152 -0.000002152 -0.000004572 ------------------------------------------------------------------- Cartesian Forces: Max 0.003636843 RMS 0.000715339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001973628 RMS 0.000488962 Search for a saddle point. Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06014 0.00120 0.00362 0.00540 0.01430 Eigenvalues --- 0.01611 0.01661 0.01698 0.01747 0.02233 Eigenvalues --- 0.02247 0.02427 0.02552 0.02657 0.02683 Eigenvalues --- 0.02785 0.02848 0.04388 0.04498 0.06015 Eigenvalues --- 0.06635 0.07979 0.10016 0.10926 0.11507 Eigenvalues --- 0.11808 0.11932 0.12352 0.12387 0.12763 Eigenvalues --- 0.13704 0.14340 0.14975 0.15564 0.15947 Eigenvalues --- 0.17420 0.19235 0.19497 0.20192 0.22329 Eigenvalues --- 0.23612 0.28584 0.29010 0.32742 0.33290 Eigenvalues --- 0.33349 0.34041 0.34301 0.35025 0.35322 Eigenvalues --- 0.35543 0.35654 0.35787 0.36523 0.40417 Eigenvalues --- 0.41823 0.43962 0.45061 0.47430 0.50534 Eigenvectors required to have negative eigenvalues: R4 A10 R1 A7 D25 1 0.96703 -0.09668 -0.08862 0.07591 0.07039 D2 D23 D24 D5 A6 1 0.06700 0.06511 0.06448 0.05848 -0.05480 RFO step: Lambda0=2.940607547D-06 Lambda=-3.26990767D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02451876 RMS(Int)= 0.00062693 Iteration 2 RMS(Cart)= 0.00075690 RMS(Int)= 0.00003672 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00003671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56251 -0.00003 0.00000 0.00094 0.00094 2.56346 R2 2.05400 0.00035 0.00000 0.00081 0.00081 2.05481 R3 2.74621 0.00013 0.00000 0.00029 0.00029 2.74650 R4 4.46385 0.00032 0.00000 0.00080 0.00080 4.46465 R5 3.33091 -0.00008 0.00000 -0.00171 -0.00171 3.32920 R6 3.36436 0.00037 0.00000 0.00057 0.00057 3.36494 R7 2.82611 0.00108 0.00000 0.00438 0.00438 2.83049 R8 2.04984 0.00019 0.00000 -0.00040 -0.00040 2.04944 R9 2.06105 0.00001 0.00000 0.00048 0.00048 2.06153 R10 2.07294 -0.00101 0.00000 -0.00303 -0.00303 2.06991 R11 2.06077 0.00077 0.00000 0.00192 0.00192 2.06269 R12 2.65576 0.00009 0.00000 0.00011 0.00011 2.65587 R13 2.65731 0.00003 0.00000 -0.00003 -0.00003 2.65728 R14 2.62158 -0.00003 0.00000 -0.00009 -0.00009 2.62149 R15 2.04895 -0.00000 0.00000 0.00001 0.00001 2.04897 R16 2.62949 0.00001 0.00000 0.00013 0.00013 2.62963 R17 2.04741 0.00000 0.00000 0.00001 0.00001 2.04742 R18 2.63292 -0.00001 0.00000 -0.00004 -0.00004 2.63288 R19 2.04723 0.00000 0.00000 0.00001 0.00001 2.04724 R20 2.61965 -0.00000 0.00000 0.00002 0.00002 2.61967 R21 2.04760 -0.00000 0.00000 0.00000 0.00000 2.04761 R22 2.04549 -0.00007 0.00000 -0.00004 -0.00004 2.04545 A1 2.04432 -0.00024 0.00000 -0.00287 -0.00288 2.04144 A2 2.23099 0.00055 0.00000 0.00416 0.00415 2.23515 A3 2.00735 -0.00032 0.00000 -0.00146 -0.00146 2.00589 A4 1.88669 -0.00023 0.00000 -0.00097 -0.00097 1.88572 A5 1.93650 0.00096 0.00000 0.00787 0.00786 1.94436 A6 1.89032 -0.00002 0.00000 0.00134 0.00133 1.89165 A7 1.65007 0.00061 0.00000 -0.00189 -0.00213 1.64794 A8 2.17431 -0.00178 0.00000 -0.02229 -0.02235 2.15195 A9 2.07681 0.00045 0.00000 0.00826 0.00826 2.08507 A10 1.71339 -0.00062 0.00000 -0.01041 -0.01055 1.70284 A11 1.55027 0.00001 0.00000 0.00519 0.00529 1.55556 A12 2.00714 0.00137 0.00000 0.01636 0.01639 2.02353 A13 1.93035 0.00070 0.00000 0.00677 0.00674 1.93709 A14 1.92907 -0.00197 0.00000 -0.01505 -0.01502 1.91405 A15 1.93877 0.00193 0.00000 0.01274 0.01274 1.95151 A16 1.87813 0.00052 0.00000 0.00175 0.00177 1.87990 A17 1.90341 -0.00124 0.00000 -0.00730 -0.00736 1.89605 A18 1.88238 -0.00000 0.00000 0.00062 0.00067 1.88305 A19 2.07043 -0.00002 0.00000 0.00071 0.00070 2.07113 A20 2.15510 0.00008 0.00000 -0.00065 -0.00065 2.15446 A21 2.05764 -0.00006 0.00000 -0.00008 -0.00008 2.05756 A22 2.11569 0.00004 0.00000 0.00001 0.00001 2.11570 A23 2.07707 -0.00002 0.00000 -0.00002 -0.00002 2.07705 A24 2.09042 -0.00002 0.00000 0.00001 0.00001 2.09044 A25 2.09490 -0.00001 0.00000 0.00001 0.00001 2.09492 A26 2.09162 0.00001 0.00000 0.00005 0.00005 2.09167 A27 2.09666 0.00000 0.00000 -0.00006 -0.00006 2.09660 A28 2.08779 -0.00001 0.00000 0.00002 0.00002 2.08781 A29 2.09838 0.00000 0.00000 -0.00003 -0.00003 2.09835 A30 2.09701 0.00000 0.00000 0.00001 0.00001 2.09702 A31 2.10163 0.00002 0.00000 -0.00009 -0.00009 2.10154 A32 2.09343 -0.00001 0.00000 0.00004 0.00004 2.09347 A33 2.08812 -0.00002 0.00000 0.00005 0.00005 2.08816 A34 2.10871 0.00001 0.00000 0.00013 0.00013 2.10884 A35 2.09390 0.00000 0.00000 -0.00033 -0.00034 2.09357 A36 2.08050 -0.00001 0.00000 0.00017 0.00017 2.08067 D1 1.56692 -0.00030 0.00000 -0.00298 -0.00296 1.56397 D2 -0.23380 0.00046 0.00000 0.01670 0.01666 -0.21713 D3 -3.12498 0.00009 0.00000 0.00267 0.00268 -3.12230 D4 -1.53791 -0.00016 0.00000 0.00315 0.00318 -1.53473 D5 2.94455 0.00059 0.00000 0.02283 0.02280 2.96735 D6 0.05337 0.00023 0.00000 0.00881 0.00881 0.06218 D7 2.99123 -0.00004 0.00000 -0.00288 -0.00288 2.98835 D8 -0.15615 -0.00012 0.00000 -0.00648 -0.00648 -0.16263 D9 -0.11427 0.00009 0.00000 0.00318 0.00318 -0.11109 D10 3.02154 0.00002 0.00000 -0.00042 -0.00042 3.02112 D11 1.15466 0.00089 0.00000 -0.00856 -0.00857 1.14609 D12 -2.93092 -0.00093 0.00000 -0.03408 -0.03406 -2.96498 D13 -0.92215 0.00043 0.00000 -0.01722 -0.01723 -0.93937 D14 -0.91568 0.00049 0.00000 -0.01418 -0.01419 -0.92987 D15 1.28193 -0.00133 0.00000 -0.03969 -0.03968 1.24224 D16 -2.99249 0.00003 0.00000 -0.02284 -0.02285 -3.01533 D17 2.54872 -0.00016 0.00000 -0.06758 -0.06751 2.48122 D18 -1.65633 -0.00032 0.00000 -0.07070 -0.07063 -1.72697 D19 0.43252 -0.00036 0.00000 -0.07152 -0.07150 0.36102 D20 0.78052 0.00005 0.00000 -0.05127 -0.05133 0.72919 D21 2.85865 -0.00011 0.00000 -0.05439 -0.05446 2.80419 D22 -1.33569 -0.00016 0.00000 -0.05521 -0.05532 -1.39101 D23 -0.83437 0.00010 0.00000 -0.05483 -0.05478 -0.88914 D24 1.24376 -0.00006 0.00000 -0.05794 -0.05790 1.18586 D25 -2.95057 -0.00010 0.00000 -0.05877 -0.05877 -3.00934 D26 3.13684 -0.00004 0.00000 -0.00185 -0.00185 3.13498 D27 -0.00533 -0.00004 0.00000 -0.00199 -0.00199 -0.00733 D28 0.00071 0.00002 0.00000 0.00154 0.00154 0.00225 D29 -3.14146 0.00003 0.00000 0.00141 0.00141 -3.14006 D30 -3.13522 0.00005 0.00000 0.00217 0.00217 -3.13305 D31 -0.00654 -0.00002 0.00000 -0.00088 -0.00088 -0.00742 D32 0.00063 -0.00002 0.00000 -0.00140 -0.00140 -0.00078 D33 3.12931 -0.00009 0.00000 -0.00445 -0.00445 3.12486 D34 -0.00175 -0.00000 0.00000 -0.00052 -0.00052 -0.00227 D35 3.14041 -0.00001 0.00000 -0.00045 -0.00045 3.13996 D36 3.14042 -0.00001 0.00000 -0.00038 -0.00038 3.14005 D37 -0.00060 -0.00001 0.00000 -0.00031 -0.00031 -0.00090 D38 0.00145 -0.00002 0.00000 -0.00069 -0.00069 0.00076 D39 -3.13767 0.00001 0.00000 0.00017 0.00017 -3.13750 D40 -3.14072 -0.00001 0.00000 -0.00076 -0.00076 -3.14148 D41 0.00335 0.00001 0.00000 0.00010 0.00010 0.00345 D42 -0.00013 0.00002 0.00000 0.00083 0.00083 0.00070 D43 -3.13808 0.00003 0.00000 0.00137 0.00137 -3.13672 D44 3.13899 -0.00001 0.00000 -0.00003 -0.00003 3.13896 D45 0.00104 0.00001 0.00000 0.00051 0.00051 0.00154 D46 -0.00092 0.00000 0.00000 0.00024 0.00024 -0.00067 D47 -3.12970 0.00007 0.00000 0.00327 0.00327 -3.12643 D48 3.13705 -0.00001 0.00000 -0.00030 -0.00030 3.13675 D49 0.00827 0.00005 0.00000 0.00273 0.00273 0.01100 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.125961 0.001800 NO RMS Displacement 0.024531 0.001200 NO Predicted change in Energy=-1.685821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135180 0.025944 -0.013964 2 6 0 0.136528 -0.228182 2.788065 3 6 0 1.268967 0.030714 0.730790 4 6 0 2.021135 1.279283 1.075482 5 1 0 2.414912 1.230250 2.091667 6 1 0 2.870673 1.397802 0.394282 7 1 0 1.393840 2.168166 0.987008 8 1 0 1.788151 -0.902858 0.918071 9 17 0 -0.632430 -1.813235 2.791979 10 17 0 -1.126927 1.009450 2.994595 11 1 0 -0.341996 0.986689 -0.191785 12 6 0 -0.563755 -1.118316 -0.574757 13 6 0 -1.825802 -0.917179 -1.159568 14 6 0 -2.535843 -1.970253 -1.717504 15 6 0 -1.999801 -3.254362 -1.707491 16 6 0 -0.749186 -3.474115 -1.134037 17 6 0 -0.039283 -2.423021 -0.574584 18 1 0 0.936738 -2.613073 -0.146961 19 1 0 -0.324809 -4.471078 -1.127403 20 1 0 -2.549871 -4.078410 -2.145693 21 1 0 -3.507732 -1.790134 -2.161176 22 1 0 -2.246793 0.081956 -1.170931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.813529 0.000000 3 C 1.356523 2.362589 0.000000 4 C 2.512882 2.959245 1.497830 0.000000 5 H 3.328846 2.793390 2.145708 1.090915 0.000000 6 H 3.087326 3.981152 2.132517 1.095352 1.765477 7 H 2.678673 3.250711 2.156373 1.091531 1.772722 8 H 2.112742 2.584555 1.084519 2.200182 2.514022 9 Cl 3.441674 1.761734 3.356183 4.421701 4.363432 10 Cl 3.407584 1.780648 3.438466 3.696769 3.661783 11 H 1.087359 3.253368 2.088118 2.697400 3.588038 12 C 1.453386 3.548423 2.526577 3.892740 4.636597 13 C 2.459133 4.461979 3.748273 4.961735 5.758961 14 C 3.744491 5.520555 4.947180 6.255102 7.018758 15 C 4.264573 5.825092 5.236581 6.668343 7.350853 16 C 3.779826 5.167539 4.453577 5.928866 6.522863 17 C 2.518365 4.019408 3.071862 4.546988 5.145713 18 H 2.761267 3.865542 2.805429 4.221459 4.686959 19 H 4.655593 5.791881 5.124366 6.589598 7.097438 20 H 5.347849 6.810505 6.304172 7.744349 8.413452 21 H 4.602116 6.341555 5.873314 7.103918 7.892218 22 H 2.648680 4.631420 3.997467 4.969424 5.804707 6 7 8 9 10 6 H 0.000000 7 H 1.767999 0.000000 8 H 2.596006 3.097003 0.000000 9 Cl 5.322729 4.818221 3.193671 0.000000 10 Cl 4.784690 3.424514 4.057901 2.872827 0.000000 11 H 3.291464 2.408022 3.056092 4.102046 3.281715 12 C 4.366369 4.131859 2.793997 3.438392 4.193426 13 C 5.461727 4.949064 4.168626 4.223953 4.632213 14 C 6.710726 6.315323 5.175182 4.897251 5.750439 15 C 7.055607 6.941250 5.174140 4.918514 6.407154 16 C 6.258971 6.397401 4.154587 4.264476 6.106608 17 C 4.899514 5.056819 2.806854 3.472378 5.069898 18 H 4.485551 4.935086 2.187243 3.426280 5.220226 19 H 6.853494 7.176633 4.623933 4.745557 6.904379 20 H 8.113117 8.024114 6.187828 5.760921 7.371137 21 H 7.574784 7.043055 6.189944 5.727272 6.331500 22 H 5.510880 4.718388 4.649147 4.680018 4.412024 11 12 13 14 15 11 H 0.000000 12 C 2.151021 0.000000 13 C 2.600576 1.405426 0.000000 14 C 3.985509 2.433269 1.387233 0.000000 15 C 4.799187 2.812118 2.406849 1.391538 0.000000 16 C 4.577381 2.428368 2.774469 2.407110 1.393261 17 C 3.444458 1.406174 2.408613 2.782817 2.412102 18 H 3.820400 2.160737 3.396035 3.865053 3.386704 19 H 5.537409 3.406395 3.858007 3.389840 2.149999 20 H 5.860691 3.895466 3.389706 2.151249 1.083353 21 H 4.648777 3.411021 2.143399 1.083447 2.150268 22 H 2.324977 2.151440 1.084266 2.143327 3.388203 16 17 18 19 20 16 C 0.000000 17 C 1.386272 0.000000 18 H 2.134960 1.082404 0.000000 19 H 1.083547 2.140484 2.450500 0.000000 20 H 2.151996 3.392897 4.277685 2.478307 0.000000 21 H 3.391221 3.866259 4.948495 4.288024 2.480715 22 H 3.858734 3.391701 4.294946 4.942270 4.283767 21 22 21 H 0.000000 22 H 2.464807 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159113 1.343060 0.336142 2 6 0 2.086815 -0.526223 -0.503912 3 6 0 1.058596 1.596050 -0.647261 4 6 0 2.288940 2.425479 -0.442821 5 1 0 3.133149 2.015973 -0.999340 6 1 0 2.112069 3.443303 -0.806892 7 1 0 2.564312 2.489581 0.611456 8 1 0 0.797028 1.381330 -1.677630 9 17 0 0.908914 -1.737999 -1.001764 10 17 0 2.596546 -0.890078 1.162968 11 1 0 0.456689 1.590820 1.352219 12 6 0 -1.153081 0.730168 0.214322 13 6 0 -1.849711 0.389848 1.386547 14 6 0 -3.108646 -0.190264 1.332072 15 6 0 -3.706180 -0.443233 0.101081 16 6 0 -3.032574 -0.111525 -1.072546 17 6 0 -1.773738 0.466647 -1.019642 18 1 0 -1.273902 0.729533 -1.943035 19 1 0 -3.494846 -0.302025 -2.033842 20 1 0 -4.690828 -0.892665 0.054885 21 1 0 -3.625076 -0.445020 2.249818 22 1 0 -1.388622 0.586441 2.347994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0302996 0.4416810 0.4031173 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 827.1085714727 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.32D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.002328 -0.001378 0.000166 Ang= 0.31 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.53084099 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0030 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 -0.000042386 -0.000238685 0.000088392 2 6 -0.000063901 -0.000227925 0.000478909 3 6 -0.000468492 0.000945798 -0.000564193 4 6 0.000509986 -0.000251496 -0.000015399 5 1 0.000031777 -0.000029007 -0.000006928 6 1 0.000237041 0.000168389 0.000070437 7 1 -0.000105190 -0.000341670 -0.000108471 8 1 0.000032280 0.000121126 0.000035216 9 17 -0.000127521 -0.000151070 0.000151983 10 17 -0.000116937 0.000108165 0.000001170 11 1 0.000024152 -0.000074325 -0.000003086 12 6 0.000068781 -0.000042945 -0.000186666 13 6 0.000044032 0.000012810 0.000060012 14 6 -0.000008353 -0.000042930 0.000007813 15 6 -0.000011579 0.000022821 -0.000009596 16 6 0.000006861 -0.000002938 0.000010931 17 6 -0.000010494 0.000031376 -0.000036980 18 1 -0.000000750 -0.000008522 0.000030696 19 1 -0.000002308 -0.000001734 0.000001596 20 1 -0.000001539 0.000000026 0.000002131 21 1 0.000000495 0.000000364 -0.000001086 22 1 0.000004043 0.000002371 -0.000006880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945798 RMS 0.000194744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000727429 RMS 0.000139284 Search for a saddle point. Step number 19 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03989 -0.00051 0.00356 0.00540 0.01410 Eigenvalues --- 0.01593 0.01635 0.01661 0.01732 0.02233 Eigenvalues --- 0.02248 0.02430 0.02551 0.02622 0.02689 Eigenvalues --- 0.02788 0.02997 0.04386 0.04498 0.05942 Eigenvalues --- 0.06649 0.08069 0.10224 0.10926 0.11514 Eigenvalues --- 0.11808 0.11929 0.12367 0.12401 0.12762 Eigenvalues --- 0.13653 0.14306 0.15052 0.15494 0.16237 Eigenvalues --- 0.17421 0.19235 0.19497 0.20192 0.22342 Eigenvalues --- 0.23617 0.28609 0.29016 0.32744 0.33307 Eigenvalues --- 0.33362 0.34054 0.34302 0.35025 0.35322 Eigenvalues --- 0.35543 0.35655 0.35788 0.36526 0.40417 Eigenvalues --- 0.41863 0.43965 0.45071 0.47448 0.50534 Eigenvectors required to have negative eigenvalues: R4 D2 D5 A10 R1 1 0.96550 0.10452 0.09450 -0.07846 -0.07485 D23 A4 D25 A12 A7 1 0.05807 0.05707 0.05530 0.05121 0.04861 RFO step: Lambda0=1.159695103D-05 Lambda=-5.57664737D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06433748 RMS(Int)= 0.01553285 Iteration 2 RMS(Cart)= 0.01765036 RMS(Int)= 0.00042379 Iteration 3 RMS(Cart)= 0.00042825 RMS(Int)= 0.00008446 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00008446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56346 -0.00004 0.00000 0.00179 0.00179 2.56525 R2 2.05481 -0.00008 0.00000 -0.00103 -0.00103 2.05378 R3 2.74650 0.00003 0.00000 0.00029 0.00029 2.74679 R4 4.46465 0.00073 0.00000 0.01405 0.01405 4.47869 R5 3.32920 0.00019 0.00000 -0.00258 -0.00258 3.32662 R6 3.36494 0.00016 0.00000 -0.00280 -0.00280 3.36214 R7 2.83049 -0.00005 0.00000 -0.00208 -0.00208 2.82841 R8 2.04944 -0.00008 0.00000 -0.00079 -0.00079 2.04866 R9 2.06153 0.00001 0.00000 0.00157 0.00157 2.06310 R10 2.06991 0.00016 0.00000 0.00075 0.00075 2.07066 R11 2.06269 -0.00021 0.00000 -0.00275 -0.00275 2.05994 R12 2.65587 -0.00005 0.00000 -0.00026 -0.00026 2.65561 R13 2.65728 -0.00002 0.00000 0.00007 0.00007 2.65736 R14 2.62149 0.00003 0.00000 0.00013 0.00013 2.62162 R15 2.04897 0.00000 0.00000 0.00002 0.00002 2.04898 R16 2.62963 -0.00002 0.00000 -0.00014 -0.00014 2.62949 R17 2.04742 -0.00000 0.00000 0.00002 0.00002 2.04744 R18 2.63288 0.00000 0.00000 0.00001 0.00001 2.63289 R19 2.04724 -0.00000 0.00000 -0.00002 -0.00002 2.04723 R20 2.61967 -0.00000 0.00000 0.00005 0.00005 2.61972 R21 2.04761 0.00000 0.00000 0.00003 0.00003 2.04764 R22 2.04545 0.00001 0.00000 0.00005 0.00005 2.04550 A1 2.04144 0.00006 0.00000 0.00306 0.00303 2.04447 A2 2.23515 -0.00008 0.00000 -0.00418 -0.00421 2.23093 A3 2.00589 0.00002 0.00000 0.00166 0.00162 2.00751 A4 1.88572 0.00046 0.00000 0.01922 0.01927 1.90499 A5 1.94436 -0.00010 0.00000 -0.01978 -0.01973 1.92463 A6 1.89165 -0.00013 0.00000 0.00360 0.00370 1.89536 A7 1.64794 0.00002 0.00000 -0.00766 -0.00822 1.63971 A8 2.15195 0.00044 0.00000 0.02708 0.02701 2.17896 A9 2.08507 -0.00015 0.00000 -0.00912 -0.00922 2.07584 A10 1.70284 0.00003 0.00000 0.02745 0.02730 1.73014 A11 1.55556 -0.00005 0.00000 -0.01852 -0.01834 1.53722 A12 2.02353 -0.00030 0.00000 -0.01891 -0.01872 2.00481 A13 1.93709 0.00000 0.00000 -0.00437 -0.00440 1.93270 A14 1.91405 0.00043 0.00000 0.01637 0.01642 1.93047 A15 1.95151 -0.00050 0.00000 -0.01461 -0.01461 1.93690 A16 1.87990 -0.00017 0.00000 -0.00875 -0.00873 1.87117 A17 1.89605 0.00020 0.00000 0.00715 0.00709 1.90314 A18 1.88305 0.00004 0.00000 0.00452 0.00458 1.88763 A19 2.07113 -0.00000 0.00000 -0.00029 -0.00029 2.07084 A20 2.15446 -0.00000 0.00000 0.00058 0.00057 2.15503 A21 2.05756 0.00001 0.00000 -0.00026 -0.00026 2.05730 A22 2.11570 -0.00000 0.00000 0.00016 0.00016 2.11586 A23 2.07705 0.00000 0.00000 0.00005 0.00005 2.07710 A24 2.09044 0.00000 0.00000 -0.00021 -0.00021 2.09022 A25 2.09492 0.00000 0.00000 0.00019 0.00019 2.09510 A26 2.09167 0.00000 0.00000 -0.00018 -0.00018 2.09149 A27 2.09660 -0.00000 0.00000 -0.00001 -0.00000 2.09660 A28 2.08781 -0.00000 0.00000 -0.00037 -0.00037 2.08744 A29 2.09835 0.00000 0.00000 0.00021 0.00021 2.09856 A30 2.09702 0.00000 0.00000 0.00016 0.00016 2.09718 A31 2.10154 -0.00001 0.00000 0.00021 0.00021 2.10175 A32 2.09347 0.00000 0.00000 -0.00005 -0.00005 2.09342 A33 2.08816 0.00000 0.00000 -0.00016 -0.00016 2.08801 A34 2.10884 0.00000 0.00000 0.00007 0.00007 2.10891 A35 2.09357 -0.00000 0.00000 0.00044 0.00044 2.09401 A36 2.08067 -0.00000 0.00000 -0.00047 -0.00047 2.08021 D1 1.56397 0.00005 0.00000 0.03162 0.03156 1.59553 D2 -0.21713 -0.00010 0.00000 -0.00244 -0.00241 -0.21954 D3 -3.12230 -0.00000 0.00000 0.00510 0.00515 -3.11715 D4 -1.53473 0.00000 0.00000 0.01521 0.01514 -1.51959 D5 2.96735 -0.00015 0.00000 -0.01884 -0.01883 2.94853 D6 0.06218 -0.00005 0.00000 -0.01131 -0.01126 0.05092 D7 2.98835 0.00001 0.00000 0.01125 0.01124 2.99959 D8 -0.16263 0.00003 0.00000 0.01435 0.01435 -0.14828 D9 -0.11109 -0.00004 0.00000 -0.00491 -0.00491 -0.11600 D10 3.02112 -0.00002 0.00000 -0.00180 -0.00180 3.01932 D11 1.14609 -0.00015 0.00000 -0.02625 -0.02621 1.11989 D12 -2.96498 0.00031 0.00000 0.00496 0.00498 -2.96000 D13 -0.93937 0.00000 0.00000 -0.01542 -0.01556 -0.95494 D14 -0.92987 -0.00023 0.00000 -0.03108 -0.03097 -0.96084 D15 1.24224 0.00023 0.00000 0.00013 0.00021 1.24245 D16 -3.01533 -0.00007 0.00000 -0.02024 -0.02033 -3.03567 D17 2.48122 0.00001 0.00000 -0.24081 -0.24064 2.24058 D18 -1.72697 0.00008 0.00000 -0.24394 -0.24378 -1.97075 D19 0.36102 0.00009 0.00000 -0.23674 -0.23662 0.12439 D20 0.72919 -0.00015 0.00000 -0.25735 -0.25756 0.47162 D21 2.80419 -0.00009 0.00000 -0.26049 -0.26071 2.54348 D22 -1.39101 -0.00007 0.00000 -0.25329 -0.25355 -1.64456 D23 -0.88914 -0.00007 0.00000 -0.24715 -0.24705 -1.13619 D24 1.18586 -0.00000 0.00000 -0.25028 -0.25019 0.93567 D25 -3.00934 0.00002 0.00000 -0.24308 -0.24303 3.03081 D26 3.13498 0.00002 0.00000 0.00203 0.00203 3.13701 D27 -0.00733 0.00002 0.00000 0.00260 0.00260 -0.00473 D28 0.00225 -0.00000 0.00000 -0.00091 -0.00091 0.00135 D29 -3.14006 -0.00000 0.00000 -0.00034 -0.00034 -3.14039 D30 -3.13305 -0.00002 0.00000 -0.00188 -0.00188 -3.13493 D31 -0.00742 -0.00000 0.00000 0.00171 0.00171 -0.00571 D32 -0.00078 0.00000 0.00000 0.00121 0.00121 0.00043 D33 3.12486 0.00002 0.00000 0.00479 0.00479 3.12965 D34 -0.00227 -0.00000 0.00000 0.00005 0.00005 -0.00222 D35 3.13996 -0.00000 0.00000 0.00018 0.00018 3.14015 D36 3.14005 0.00000 0.00000 -0.00053 -0.00053 3.13952 D37 -0.00090 0.00000 0.00000 -0.00039 -0.00039 -0.00129 D38 0.00076 0.00000 0.00000 0.00054 0.00054 0.00130 D39 -3.13750 -0.00000 0.00000 -0.00054 -0.00054 -3.13804 D40 -3.14148 0.00000 0.00000 0.00040 0.00040 -3.14108 D41 0.00345 -0.00000 0.00000 -0.00068 -0.00068 0.00277 D42 0.00070 -0.00000 0.00000 -0.00023 -0.00023 0.00046 D43 -3.13672 -0.00001 0.00000 -0.00144 -0.00144 -3.13815 D44 3.13896 0.00000 0.00000 0.00085 0.00085 3.13980 D45 0.00154 -0.00000 0.00000 -0.00036 -0.00036 0.00119 D46 -0.00067 0.00000 0.00000 -0.00066 -0.00066 -0.00133 D47 -3.12643 -0.00002 0.00000 -0.00423 -0.00422 -3.13065 D48 3.13675 0.00001 0.00000 0.00054 0.00054 3.13729 D49 0.01100 -0.00001 0.00000 -0.00303 -0.00303 0.00797 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.418207 0.001800 NO RMS Displacement 0.078275 0.001200 NO Predicted change in Energy=-2.678620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112237 0.044573 -0.010506 2 6 0 0.145199 -0.280462 2.781645 3 6 0 1.258557 0.055251 0.716521 4 6 0 2.039092 1.284012 1.064529 5 1 0 2.235704 1.326038 2.137603 6 1 0 3.010149 1.280725 0.556887 7 1 0 1.502689 2.184699 0.765703 8 1 0 1.780027 -0.879700 0.887439 9 17 0 -0.638876 -1.856489 2.765386 10 17 0 -1.098067 0.969313 3.022038 11 1 0 -0.373919 1.001037 -0.183679 12 6 0 -0.576490 -1.105731 -0.571968 13 6 0 -1.844771 -0.917081 -1.147046 14 6 0 -2.547170 -1.976336 -1.703129 15 6 0 -1.997157 -3.254481 -1.701010 16 6 0 -0.740354 -3.461964 -1.136576 17 6 0 -0.038207 -2.404823 -0.578668 18 1 0 0.941014 -2.586716 -0.154761 19 1 0 -0.305408 -4.454400 -1.134775 20 1 0 -2.541429 -4.083358 -2.137320 21 1 0 -3.524102 -1.805447 -2.139347 22 1 0 -2.276823 0.077378 -1.152879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.811199 0.000000 3 C 1.357473 2.370022 0.000000 4 C 2.530748 2.997148 1.496729 0.000000 5 H 3.281104 2.714009 2.142240 1.091747 0.000000 6 H 3.201234 3.949023 2.143675 1.095747 1.760819 7 H 2.667583 3.461765 2.143961 1.090074 1.776716 8 H 2.107631 2.572890 1.084102 2.186350 2.576011 9 Cl 3.447286 1.760369 3.384206 4.463987 4.334259 10 Cl 3.393568 1.779168 3.421198 3.711152 3.467493 11 H 1.086812 3.271830 2.090418 2.731433 3.507722 12 C 1.453541 3.528260 2.524971 3.902597 4.600404 13 C 2.458939 4.449705 3.748194 4.981995 5.698314 14 C 3.744527 5.498912 4.946272 6.270853 6.966548 15 C 4.265103 5.790395 5.234354 6.673637 7.323471 16 C 3.780309 5.124316 4.449765 5.924058 6.519366 17 C 2.518924 3.979730 3.067748 4.541231 5.144719 18 H 2.762492 3.817670 2.799992 4.204162 4.716015 19 H 4.656089 5.741355 5.119594 6.577462 7.111905 20 H 5.348373 6.773198 6.301777 7.748657 8.387941 21 H 4.601901 6.324991 5.872990 7.124515 7.827763 22 H 2.648339 4.634083 3.999257 4.999999 5.722703 6 7 8 9 10 6 H 0.000000 7 H 1.770087 0.000000 8 H 2.507967 3.079331 0.000000 9 Cl 5.294805 4.991617 3.214326 0.000000 10 Cl 4.801186 3.651322 4.032219 2.874349 0.000000 11 H 3.475425 2.413306 3.053514 4.114929 3.286643 12 C 4.453477 4.115736 2.781030 3.421324 4.182670 13 C 5.594996 4.948246 4.156884 4.200452 4.636520 14 C 6.826412 6.309572 5.161229 4.860409 5.753603 15 C 7.123152 6.922303 5.158175 4.873193 6.399686 16 C 6.279106 6.366687 4.137275 4.220564 6.087548 17 C 4.915813 5.024481 2.789524 3.441536 5.047096 18 H 4.443518 4.891741 2.168877 3.399492 5.186063 19 H 6.837126 7.138535 4.606178 4.698043 6.879249 20 H 8.176317 8.004435 6.171514 5.710971 7.364222 21 H 7.713013 7.044801 6.176749 5.690654 6.342305 22 H 5.685368 4.733548 4.640790 4.666424 4.428877 11 12 13 14 15 11 H 0.000000 12 C 2.151807 0.000000 13 C 2.602049 1.405291 0.000000 14 C 3.987040 2.433322 1.387304 0.000000 15 C 4.800690 2.812500 2.406976 1.391465 0.000000 16 C 4.578281 2.428470 2.774216 2.406794 1.393266 17 C 3.445083 1.406212 2.408340 2.782608 2.412272 18 H 3.821237 2.161063 3.396013 3.864898 3.386686 19 H 5.538147 3.406438 3.857773 3.389591 2.149987 20 H 5.862242 3.895841 3.389880 2.151302 1.083345 21 H 4.650230 3.410967 2.143364 1.083460 2.150209 22 H 2.326701 2.151358 1.084275 2.143269 3.388207 16 17 18 19 20 16 C 0.000000 17 C 1.386296 0.000000 18 H 2.134717 1.082431 0.000000 19 H 1.083564 2.140425 2.449947 0.000000 20 H 2.152091 3.393081 4.277603 2.478419 0.000000 21 H 3.390995 3.866061 4.948355 4.287902 2.480832 22 H 3.858490 3.391525 4.295127 4.942047 4.283791 21 22 21 H 0.000000 22 H 2.464519 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175009 1.343920 0.353307 2 6 0 2.060566 -0.552408 -0.513558 3 6 0 1.075705 1.600178 -0.629450 4 6 0 2.307540 2.434140 -0.464260 5 1 0 3.188687 1.896883 -0.820415 6 1 0 2.230687 3.356120 -1.051378 7 1 0 2.456135 2.708080 0.580316 8 1 0 0.807295 1.381985 -1.656886 9 17 0 0.866628 -1.759448 -0.978818 10 17 0 2.597324 -0.896153 1.147516 11 1 0 0.465517 1.595424 1.369924 12 6 0 -1.139780 0.738308 0.221600 13 6 0 -1.847007 0.402723 1.388670 14 6 0 -3.107826 -0.172548 1.325319 15 6 0 -3.696856 -0.425427 0.090301 16 6 0 -3.012293 -0.098964 -1.078452 17 6 0 -1.751459 0.474015 -1.016717 18 1 0 -1.241898 0.729025 -1.937029 19 1 0 -3.467095 -0.290527 -2.043113 20 1 0 -4.682662 -0.871516 0.037129 21 1 0 -3.632353 -0.423454 2.239541 22 1 0 -1.393091 0.599570 2.353483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0271852 0.4450076 0.4037138 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 827.6120991875 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.36D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999990 0.002996 -0.000217 0.003352 Ang= 0.52 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.53036266 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0030 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 0.002989064 0.001237102 0.000132159 2 6 0.000402509 0.000524002 0.000986460 3 6 0.002251110 -0.003668513 -0.002248843 4 6 -0.002503546 0.001266619 -0.000112677 5 1 0.000206126 0.000171570 0.000136824 6 1 -0.001352626 -0.000779831 -0.000659028 7 1 0.000332432 0.001625142 0.000860006 8 1 -0.000532060 -0.000835278 0.000344653 9 17 -0.000263590 0.000091908 -0.000010332 10 17 -0.000821725 0.000131617 0.000537287 11 1 -0.000138259 0.000346328 -0.000060097 12 6 -0.000571829 -0.000265681 0.000360184 13 6 0.000093116 0.000057303 -0.000002464 14 6 -0.000030103 -0.000051790 -0.000113118 15 6 -0.000002044 0.000078880 0.000037109 16 6 0.000028600 0.000024075 -0.000034781 17 6 -0.000066051 -0.000001340 -0.000035734 18 1 -0.000021814 0.000035137 -0.000133994 19 1 0.000008431 0.000013101 -0.000006905 20 1 0.000001945 0.000004801 -0.000014712 21 1 0.000001648 -0.000000774 0.000006367 22 1 -0.000011334 -0.000004380 0.000031636 ------------------------------------------------------------------- Cartesian Forces: Max 0.003668513 RMS 0.000893647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002379545 RMS 0.000666412 Search for a saddle point. Step number 20 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02472 0.00035 0.00133 0.00535 0.01407 Eigenvalues --- 0.01575 0.01629 0.01661 0.01732 0.02233 Eigenvalues --- 0.02248 0.02425 0.02551 0.02627 0.02692 Eigenvalues --- 0.02788 0.02922 0.04390 0.04516 0.05897 Eigenvalues --- 0.06684 0.08297 0.10291 0.10926 0.11515 Eigenvalues --- 0.11807 0.11934 0.12357 0.12392 0.12762 Eigenvalues --- 0.13877 0.14371 0.15060 0.15678 0.16209 Eigenvalues --- 0.17447 0.19238 0.19497 0.20192 0.22347 Eigenvalues --- 0.23674 0.28614 0.29025 0.32758 0.33311 Eigenvalues --- 0.33380 0.34057 0.34303 0.35027 0.35322 Eigenvalues --- 0.35544 0.35655 0.35788 0.36528 0.40417 Eigenvalues --- 0.41904 0.43967 0.45088 0.47477 0.50535 Eigenvectors required to have negative eigenvalues: R4 D14 D11 D2 D15 1 -0.94988 0.11272 0.10369 -0.09692 0.08231 D5 A4 D12 D1 D16 1 -0.07423 -0.07334 0.07329 -0.06944 0.06472 RFO step: Lambda0=1.077232424D-04 Lambda=-7.95956178D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04989869 RMS(Int)= 0.00279081 Iteration 2 RMS(Cart)= 0.00292964 RMS(Int)= 0.00005110 Iteration 3 RMS(Cart)= 0.00000916 RMS(Int)= 0.00005063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56525 -0.00203 0.00000 -0.00054 -0.00054 2.56471 R2 2.05378 0.00038 0.00000 0.00083 0.00083 2.05460 R3 2.74679 0.00032 0.00000 -0.00032 -0.00032 2.74648 R4 4.47869 0.00153 0.00000 -0.03159 -0.03159 4.44711 R5 3.32662 0.00003 0.00000 0.00315 0.00315 3.32977 R6 3.36214 0.00074 0.00000 0.00253 0.00253 3.36467 R7 2.82841 0.00020 0.00000 0.00142 0.00142 2.82983 R8 2.04866 0.00052 0.00000 0.00067 0.00067 2.04933 R9 2.06310 0.00018 0.00000 -0.00055 -0.00055 2.06255 R10 2.07066 -0.00089 0.00000 -0.00117 -0.00117 2.06949 R11 2.05994 0.00094 0.00000 0.00219 0.00219 2.06213 R12 2.65561 -0.00002 0.00000 0.00035 0.00035 2.65597 R13 2.65736 -0.00009 0.00000 0.00000 0.00000 2.65736 R14 2.62162 0.00003 0.00000 -0.00023 -0.00023 2.62139 R15 2.04898 0.00000 0.00000 -0.00003 -0.00003 2.04896 R16 2.62949 -0.00007 0.00000 0.00021 0.00021 2.62970 R17 2.04744 -0.00000 0.00000 -0.00003 -0.00003 2.04742 R18 2.63289 0.00000 0.00000 -0.00009 -0.00009 2.63280 R19 2.04723 0.00000 0.00000 0.00001 0.00001 2.04724 R20 2.61972 -0.00003 0.00000 0.00002 0.00002 2.61974 R21 2.04764 -0.00001 0.00000 -0.00004 -0.00004 2.04760 R22 2.04550 -0.00008 0.00000 -0.00011 -0.00011 2.04539 A1 2.04447 -0.00052 0.00000 -0.00245 -0.00247 2.04200 A2 2.23093 0.00098 0.00000 0.00327 0.00324 2.23418 A3 2.00751 -0.00046 0.00000 -0.00112 -0.00115 2.00636 A4 1.90499 -0.00010 0.00000 -0.02565 -0.02556 1.87942 A5 1.92463 0.00167 0.00000 0.02301 0.02309 1.94773 A6 1.89536 -0.00083 0.00000 -0.00345 -0.00329 1.89207 A7 1.63971 0.00142 0.00000 0.00463 0.00431 1.64403 A8 2.17896 -0.00231 0.00000 -0.02099 -0.02104 2.15792 A9 2.07584 0.00066 0.00000 0.00832 0.00829 2.08413 A10 1.73014 -0.00126 0.00000 -0.01861 -0.01871 1.71143 A11 1.53722 -0.00001 0.00000 0.01100 0.01110 1.54832 A12 2.00481 0.00165 0.00000 0.01404 0.01412 2.01892 A13 1.93270 0.00027 0.00000 0.00500 0.00498 1.93768 A14 1.93047 -0.00228 0.00000 -0.01441 -0.01438 1.91609 A15 1.93690 0.00238 0.00000 0.01162 0.01161 1.94851 A16 1.87117 0.00076 0.00000 0.00589 0.00591 1.87708 A17 1.90314 -0.00111 0.00000 -0.00543 -0.00548 1.89766 A18 1.88763 -0.00009 0.00000 -0.00302 -0.00298 1.88465 A19 2.07084 -0.00026 0.00000 0.00019 0.00019 2.07103 A20 2.15503 0.00028 0.00000 -0.00056 -0.00056 2.15447 A21 2.05730 -0.00002 0.00000 0.00036 0.00036 2.05766 A22 2.11586 0.00004 0.00000 -0.00023 -0.00023 2.11563 A23 2.07710 -0.00003 0.00000 -0.00002 -0.00002 2.07708 A24 2.09022 -0.00002 0.00000 0.00025 0.00025 2.09047 A25 2.09510 -0.00005 0.00000 -0.00016 -0.00016 2.09494 A26 2.09149 0.00003 0.00000 0.00018 0.00018 2.09167 A27 2.09660 0.00003 0.00000 -0.00002 -0.00002 2.09658 A28 2.08744 0.00001 0.00000 0.00040 0.00040 2.08784 A29 2.09856 -0.00001 0.00000 -0.00023 -0.00023 2.09832 A30 2.09718 -0.00000 0.00000 -0.00017 -0.00017 2.09701 A31 2.10175 0.00001 0.00000 -0.00017 -0.00017 2.10158 A32 2.09342 0.00000 0.00000 0.00006 0.00005 2.09347 A33 2.08801 -0.00001 0.00000 0.00011 0.00011 2.08812 A34 2.10891 0.00000 0.00000 -0.00019 -0.00019 2.10872 A35 2.09401 -0.00000 0.00000 -0.00033 -0.00033 2.09368 A36 2.08021 -0.00000 0.00000 0.00048 0.00048 2.08068 D1 1.59553 -0.00067 0.00000 -0.02468 -0.02470 1.57083 D2 -0.21954 0.00042 0.00000 0.00019 0.00019 -0.21935 D3 -3.11715 0.00016 0.00000 -0.00895 -0.00892 -3.12607 D4 -1.51959 -0.00056 0.00000 -0.01024 -0.01026 -1.52985 D5 2.94853 0.00052 0.00000 0.01463 0.01463 2.96316 D6 0.05092 0.00026 0.00000 0.00549 0.00552 0.05644 D7 2.99959 -0.00010 0.00000 -0.01133 -0.01134 2.98825 D8 -0.14828 -0.00025 0.00000 -0.01306 -0.01307 -0.16135 D9 -0.11600 0.00000 0.00000 0.00286 0.00287 -0.11313 D10 3.01932 -0.00014 0.00000 0.00114 0.00114 3.02046 D11 1.11989 0.00094 0.00000 0.05704 0.05702 1.17690 D12 -2.96000 -0.00135 0.00000 0.03272 0.03270 -2.92730 D13 -0.95494 0.00027 0.00000 0.04803 0.04794 -0.90699 D14 -0.96084 0.00100 0.00000 0.06319 0.06326 -0.89759 D15 1.24245 -0.00129 0.00000 0.03888 0.03894 1.28140 D16 -3.03567 0.00034 0.00000 0.05419 0.05418 -2.98148 D17 2.24058 0.00054 0.00000 0.14290 0.14299 2.38358 D18 -1.97075 0.00022 0.00000 0.14422 0.14430 -1.82645 D19 0.12439 0.00016 0.00000 0.13853 0.13859 0.26298 D20 0.47162 0.00039 0.00000 0.15727 0.15716 0.62879 D21 2.54348 0.00006 0.00000 0.15859 0.15847 2.70195 D22 -1.64456 0.00001 0.00000 0.15290 0.15276 -1.49181 D23 -1.13619 0.00070 0.00000 0.15123 0.15129 -0.98489 D24 0.93567 0.00037 0.00000 0.15255 0.15260 1.08827 D25 3.03081 0.00031 0.00000 0.14686 0.14688 -3.10549 D26 3.13701 -0.00011 0.00000 -0.00064 -0.00064 3.13637 D27 -0.00473 -0.00011 0.00000 -0.00100 -0.00100 -0.00573 D28 0.00135 0.00002 0.00000 0.00099 0.00100 0.00234 D29 -3.14039 0.00002 0.00000 0.00063 0.00063 -3.13976 D30 -3.13493 0.00013 0.00000 0.00034 0.00034 -3.13459 D31 -0.00571 0.00004 0.00000 -0.00342 -0.00342 -0.00912 D32 0.00043 -0.00001 0.00000 -0.00138 -0.00138 -0.00095 D33 3.12965 -0.00010 0.00000 -0.00514 -0.00513 3.12452 D34 -0.00222 -0.00001 0.00000 0.00002 0.00002 -0.00220 D35 3.14015 -0.00000 0.00000 -0.00005 -0.00005 3.14010 D36 3.13952 -0.00001 0.00000 0.00039 0.00039 3.13991 D37 -0.00129 -0.00001 0.00000 0.00031 0.00031 -0.00098 D38 0.00130 -0.00001 0.00000 -0.00068 -0.00068 0.00062 D39 -3.13804 0.00002 0.00000 0.00055 0.00055 -3.13749 D40 -3.14108 -0.00001 0.00000 -0.00061 -0.00061 3.14150 D41 0.00277 0.00001 0.00000 0.00062 0.00062 0.00339 D42 0.00046 0.00002 0.00000 0.00029 0.00029 0.00076 D43 -3.13815 0.00004 0.00000 0.00156 0.00156 -3.13659 D44 3.13980 -0.00001 0.00000 -0.00093 -0.00093 3.13887 D45 0.00119 0.00001 0.00000 0.00033 0.00033 0.00152 D46 -0.00133 -0.00000 0.00000 0.00076 0.00076 -0.00057 D47 -3.13065 0.00008 0.00000 0.00449 0.00449 -3.12616 D48 3.13729 -0.00003 0.00000 -0.00051 -0.00051 3.13679 D49 0.00797 0.00006 0.00000 0.00322 0.00322 0.01120 Item Value Threshold Converged? Maximum Force 0.002380 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.238335 0.001800 NO RMS Displacement 0.049830 0.001200 NO Predicted change in Energy=-4.303901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131081 0.033261 -0.013041 2 6 0 0.138796 -0.235125 2.775379 3 6 0 1.267637 0.038480 0.728694 4 6 0 2.027895 1.281860 1.072884 5 1 0 2.339911 1.273084 2.118754 6 1 0 2.932533 1.345092 0.458938 7 1 0 1.434435 2.179532 0.891825 8 1 0 1.784906 -0.895855 0.917112 9 17 0 -0.577652 -1.844925 2.780427 10 17 0 -1.165422 0.961342 2.969515 11 1 0 -0.347198 0.993488 -0.190026 12 6 0 -0.567085 -1.111985 -0.572745 13 6 0 -1.831335 -0.912876 -1.153599 14 6 0 -2.541521 -1.967192 -1.708869 15 6 0 -2.003540 -3.250540 -1.700048 16 6 0 -0.750775 -3.468235 -1.130626 17 6 0 -0.040535 -2.415895 -0.573860 18 1 0 0.937234 -2.604333 -0.149603 19 1 0 -0.324884 -4.464556 -1.125065 20 1 0 -2.553786 -4.075548 -2.136215 21 1 0 -3.515038 -1.788692 -2.149613 22 1 0 -2.253763 0.085656 -1.164133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.801317 0.000000 3 C 1.357187 2.353308 0.000000 4 C 2.517168 2.961152 1.497482 0.000000 5 H 3.310685 2.747864 2.146226 1.091455 0.000000 6 H 3.129185 3.958277 2.133514 1.095125 1.763909 7 H 2.669080 3.325210 2.153726 1.091235 1.773947 8 H 2.112717 2.568929 1.084458 2.196759 2.540920 9 Cl 3.439963 1.762038 3.340945 4.413769 4.321107 10 Cl 3.381996 1.780508 3.434054 3.727897 3.620544 11 H 1.087249 3.246430 2.088967 2.705396 3.553758 12 C 1.453373 3.532292 2.526563 3.895191 4.624213 13 C 2.459090 4.447205 3.748564 4.966663 5.734632 14 C 3.744389 5.503875 4.947132 6.258917 6.998461 15 C 4.264499 5.806185 5.236129 6.669653 7.342479 16 C 3.779833 5.147933 4.452876 5.927888 6.526171 17 C 2.518399 4.000665 3.071143 4.545719 5.150268 18 H 2.761418 3.847879 2.804467 4.217406 4.706093 19 H 4.655626 5.772049 5.123463 6.586944 7.109431 20 H 5.347775 6.791363 6.303666 7.745446 8.406004 21 H 4.602026 6.326107 5.873432 7.108930 7.865994 22 H 2.648630 4.620281 3.998160 4.976720 5.769677 6 7 8 9 10 6 H 0.000000 7 H 1.768610 0.000000 8 H 2.559066 3.095396 0.000000 9 Cl 5.280807 4.879709 3.155052 0.000000 10 Cl 4.821152 3.544015 4.045488 2.873388 0.000000 11 H 3.361759 2.398190 3.056344 4.115007 3.263927 12 C 4.398742 4.121302 2.792534 3.432358 4.147807 13 C 5.512997 4.940849 4.167173 4.232848 4.577794 14 C 6.755433 6.306119 5.173152 4.901583 5.688342 15 C 7.081376 6.929874 5.171691 4.907502 6.344069 16 C 6.265907 6.384568 4.152113 4.238095 6.050143 17 C 4.904165 5.043978 2.804595 3.444669 5.022610 18 H 4.466487 4.921092 2.185252 3.384769 5.183059 19 H 6.846301 7.162886 4.621398 4.709483 6.849267 20 H 8.137436 8.012550 6.185264 5.749275 7.305224 21 H 7.628652 7.035228 6.188002 5.739051 6.268082 22 H 5.578370 4.713181 4.648203 4.700643 4.363296 11 12 13 14 15 11 H 0.000000 12 C 2.151241 0.000000 13 C 2.601030 1.405476 0.000000 14 C 3.985920 2.433218 1.387181 0.000000 15 C 4.799521 2.812051 2.406852 1.391576 0.000000 16 C 4.577616 2.428350 2.774526 2.407128 1.393217 17 C 3.444599 1.406214 2.408761 2.782896 2.412120 18 H 3.820434 2.160816 3.396176 3.865099 3.386682 19 H 5.537602 3.406384 3.858062 3.389857 2.149960 20 H 5.861041 3.895398 3.389686 2.151265 1.083352 21 H 4.649271 3.410993 2.143352 1.083446 2.150287 22 H 2.325517 2.151503 1.084261 2.143298 3.388218 16 17 18 19 20 16 C 0.000000 17 C 1.386307 0.000000 18 H 2.134972 1.082374 0.000000 19 H 1.083545 2.140488 2.450488 0.000000 20 H 2.151950 3.392909 4.277653 2.478257 0.000000 21 H 3.391217 3.866337 4.948539 4.288010 2.480705 22 H 3.858787 3.391837 4.295087 4.942320 4.283758 21 22 21 H 0.000000 22 H 2.464786 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174744 1.345993 0.340271 2 6 0 2.084416 -0.530338 -0.484297 3 6 0 1.079411 1.591792 -0.641114 4 6 0 2.310322 2.421933 -0.445726 5 1 0 3.176974 1.953778 -0.915854 6 1 0 2.172776 3.403928 -0.910555 7 1 0 2.527073 2.577449 0.612398 8 1 0 0.822703 1.367123 -1.670519 9 17 0 0.907736 -1.721657 -1.032898 10 17 0 2.537322 -0.918619 1.193297 11 1 0 0.467411 1.599746 1.356177 12 6 0 -1.138276 0.735660 0.214703 13 6 0 -1.841502 0.402483 1.385100 14 6 0 -3.100799 -0.176367 1.327024 15 6 0 -3.692095 -0.435290 0.094218 16 6 0 -3.011965 -0.110635 -1.077565 17 6 0 -1.752719 0.466398 -1.021176 18 1 0 -1.247874 0.723985 -1.943300 19 1 0 -3.469420 -0.305688 -2.040249 20 1 0 -4.677041 -0.883768 0.045233 21 1 0 -3.622470 -0.425470 2.243355 22 1 0 -1.385345 0.603853 2.347905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0221216 0.4454122 0.4078186 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 828.3223390643 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.33D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999988 -0.004079 0.002841 -0.000468 Ang= -0.57 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.53076985 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0030 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 0.000730353 -0.000234921 -0.000202485 2 6 -0.000057176 -0.000190970 0.000423068 3 6 -0.000093921 0.000234962 -0.000178043 4 6 -0.000015352 0.000183114 -0.000154577 5 1 0.000035042 -0.000213569 -0.000178472 6 1 -0.000016359 0.000153312 -0.000252366 7 1 -0.000032200 0.000052010 0.000178938 8 1 -0.000039228 -0.000068695 -0.000108688 9 17 -0.000303731 -0.000236869 0.000303583 10 17 -0.000336511 0.000231335 0.000261255 11 1 0.000108640 -0.000018781 -0.000074261 12 6 -0.000019586 0.000058143 0.000028777 13 6 0.000037626 0.000027847 0.000020073 14 6 -0.000010883 0.000000436 -0.000002887 15 6 0.000035107 0.000019353 0.000019624 16 6 -0.000009674 -0.000023304 -0.000049623 17 6 -0.000003202 0.000028886 -0.000044945 18 1 -0.000006871 0.000000102 -0.000007060 19 1 -0.000001334 0.000001292 -0.000000549 20 1 -0.000001323 -0.000000387 0.000002711 21 1 0.000001234 0.000001378 0.000004744 22 1 -0.000000651 -0.000004671 0.000011182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730353 RMS 0.000161923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001216126 RMS 0.000204760 Search for a saddle point. Step number 21 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00553 0.00096 0.00186 0.00536 0.01405 Eigenvalues --- 0.01579 0.01612 0.01661 0.01735 0.02233 Eigenvalues --- 0.02247 0.02432 0.02553 0.02635 0.02694 Eigenvalues --- 0.02713 0.02795 0.04382 0.04513 0.06088 Eigenvalues --- 0.06682 0.08310 0.10319 0.10926 0.11515 Eigenvalues --- 0.11810 0.11942 0.12368 0.12404 0.12764 Eigenvalues --- 0.13943 0.14549 0.15055 0.15858 0.16341 Eigenvalues --- 0.17453 0.19238 0.19498 0.20194 0.22344 Eigenvalues --- 0.23714 0.28615 0.29029 0.32759 0.33315 Eigenvalues --- 0.33385 0.34057 0.34303 0.35028 0.35322 Eigenvalues --- 0.35544 0.35655 0.35788 0.36529 0.40418 Eigenvalues --- 0.41909 0.43968 0.45091 0.47496 0.50536 Eigenvectors required to have negative eigenvalues: R4 D2 D5 D18 D17 1 -0.92613 -0.14987 -0.13057 0.12449 0.11922 D19 D15 A10 D25 A11 1 0.11202 -0.07486 0.06874 -0.06431 0.06129 RFO step: Lambda0=1.330378071D-04 Lambda=-2.04610712D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03977239 RMS(Int)= 0.00170193 Iteration 2 RMS(Cart)= 0.00177845 RMS(Int)= 0.00004157 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00004149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56471 -0.00056 0.00000 0.00352 0.00352 2.56823 R2 2.05460 -0.00005 0.00000 -0.00025 -0.00025 2.05435 R3 2.74648 -0.00009 0.00000 -0.00361 -0.00361 2.74286 R4 4.44711 0.00122 0.00000 -0.09608 -0.09608 4.35103 R5 3.32977 0.00034 0.00000 0.00590 0.00590 3.33567 R6 3.36467 0.00043 0.00000 0.00835 0.00835 3.37302 R7 2.82983 0.00004 0.00000 0.00103 0.00103 2.83086 R8 2.04933 0.00002 0.00000 0.00005 0.00005 2.04938 R9 2.06255 -0.00016 0.00000 -0.00173 -0.00173 2.06082 R10 2.06949 0.00014 0.00000 0.00091 0.00091 2.07039 R11 2.06213 0.00003 0.00000 0.00022 0.00022 2.06235 R12 2.65597 -0.00004 0.00000 0.00081 0.00081 2.65678 R13 2.65736 -0.00002 0.00000 0.00057 0.00057 2.65793 R14 2.62139 -0.00001 0.00000 -0.00050 -0.00050 2.62090 R15 2.04896 -0.00000 0.00000 -0.00007 -0.00007 2.04888 R16 2.62970 -0.00000 0.00000 0.00027 0.00027 2.62997 R17 2.04742 -0.00000 0.00000 -0.00005 -0.00005 2.04737 R18 2.63280 -0.00003 0.00000 0.00002 0.00002 2.63281 R19 2.04724 -0.00000 0.00000 0.00000 0.00000 2.04724 R20 2.61974 0.00001 0.00000 -0.00023 -0.00023 2.61951 R21 2.04760 -0.00000 0.00000 -0.00006 -0.00006 2.04754 R22 2.04539 -0.00001 0.00000 -0.00007 -0.00007 2.04532 A1 2.04200 -0.00017 0.00000 -0.00195 -0.00195 2.04005 A2 2.23418 0.00027 0.00000 0.00155 0.00155 2.23573 A3 2.00636 -0.00010 0.00000 0.00023 0.00022 2.00659 A4 1.87942 0.00091 0.00000 0.01407 0.01404 1.89346 A5 1.94773 0.00050 0.00000 0.00298 0.00295 1.95067 A6 1.89207 -0.00049 0.00000 -0.00210 -0.00216 1.88991 A7 1.64403 0.00035 0.00000 0.01407 0.01413 1.65816 A8 2.15792 -0.00019 0.00000 -0.00607 -0.00627 2.15165 A9 2.08413 -0.00005 0.00000 -0.00284 -0.00311 2.08102 A10 1.71143 -0.00012 0.00000 0.00571 0.00575 1.71718 A11 1.54832 0.00001 0.00000 0.01443 0.01443 1.56275 A12 2.01892 0.00018 0.00000 0.00124 0.00103 2.01995 A13 1.93768 -0.00024 0.00000 -0.00253 -0.00253 1.93514 A14 1.91609 0.00005 0.00000 -0.00085 -0.00085 1.91524 A15 1.94851 0.00012 0.00000 0.00074 0.00074 1.94925 A16 1.87708 0.00010 0.00000 0.00451 0.00451 1.88159 A17 1.89766 0.00005 0.00000 0.00011 0.00011 1.89777 A18 1.88465 -0.00007 0.00000 -0.00180 -0.00180 1.88285 A19 2.07103 -0.00010 0.00000 -0.00058 -0.00058 2.07046 A20 2.15447 0.00009 0.00000 0.00047 0.00047 2.15494 A21 2.05766 0.00001 0.00000 0.00010 0.00010 2.05776 A22 2.11563 0.00000 0.00000 -0.00013 -0.00013 2.11550 A23 2.07708 -0.00000 0.00000 -0.00019 -0.00019 2.07690 A24 2.09047 0.00000 0.00000 0.00032 0.00032 2.09079 A25 2.09494 -0.00001 0.00000 -0.00014 -0.00014 2.09479 A26 2.09167 0.00000 0.00000 0.00015 0.00015 2.09182 A27 2.09658 0.00001 0.00000 -0.00000 -0.00000 2.09657 A28 2.08784 0.00001 0.00000 0.00046 0.00046 2.08831 A29 2.09832 -0.00001 0.00000 -0.00025 -0.00025 2.09807 A30 2.09701 -0.00001 0.00000 -0.00021 -0.00021 2.09680 A31 2.10158 -0.00002 0.00000 -0.00014 -0.00014 2.10144 A32 2.09347 0.00001 0.00000 0.00002 0.00002 2.09350 A33 2.08812 0.00001 0.00000 0.00012 0.00012 2.08824 A34 2.10872 -0.00000 0.00000 -0.00014 -0.00014 2.10857 A35 2.09368 0.00000 0.00000 0.00006 0.00006 2.09373 A36 2.08068 -0.00000 0.00000 0.00009 0.00009 2.08077 D1 1.57083 -0.00004 0.00000 -0.01324 -0.01324 1.55758 D2 -0.21935 -0.00009 0.00000 -0.02869 -0.02865 -0.24800 D3 -3.12607 0.00017 0.00000 0.01108 0.01104 -3.11503 D4 -1.52985 -0.00010 0.00000 -0.00801 -0.00801 -1.53786 D5 2.96316 -0.00015 0.00000 -0.02346 -0.02342 2.93974 D6 0.05644 0.00010 0.00000 0.01631 0.01627 0.07270 D7 2.98825 -0.00002 0.00000 -0.00026 -0.00026 2.98799 D8 -0.16135 -0.00005 0.00000 -0.00073 -0.00074 -0.16208 D9 -0.11313 -0.00008 0.00000 0.00493 0.00493 -0.10820 D10 3.02046 -0.00011 0.00000 0.00445 0.00445 3.02491 D11 1.17690 0.00012 0.00000 -0.02634 -0.02629 1.15061 D12 -2.92730 -0.00001 0.00000 -0.02835 -0.02832 -2.95562 D13 -0.90699 0.00016 0.00000 -0.02474 -0.02476 -0.93176 D14 -0.89759 -0.00015 0.00000 -0.03434 -0.03432 -0.93191 D15 1.28140 -0.00028 0.00000 -0.03635 -0.03636 1.24504 D16 -2.98148 -0.00011 0.00000 -0.03274 -0.03280 -3.01428 D17 2.38358 0.00031 0.00000 0.12151 0.12151 2.50508 D18 -1.82645 0.00032 0.00000 0.12498 0.12498 -1.70147 D19 0.26298 0.00033 0.00000 0.12264 0.12263 0.38561 D20 0.62879 0.00002 0.00000 0.10180 0.10182 0.73060 D21 2.70195 0.00002 0.00000 0.10527 0.10529 2.80724 D22 -1.49181 0.00004 0.00000 0.10293 0.10294 -1.38887 D23 -0.98489 0.00004 0.00000 0.08263 0.08262 -0.90227 D24 1.08827 0.00004 0.00000 0.08611 0.08609 1.17436 D25 -3.10549 0.00006 0.00000 0.08376 0.08375 -3.02174 D26 3.13637 -0.00002 0.00000 -0.00166 -0.00166 3.13471 D27 -0.00573 -0.00003 0.00000 -0.00175 -0.00175 -0.00748 D28 0.00234 0.00001 0.00000 -0.00121 -0.00121 0.00113 D29 -3.13976 0.00000 0.00000 -0.00130 -0.00130 -3.14106 D30 -3.13459 0.00003 0.00000 0.00187 0.00187 -3.13273 D31 -0.00912 0.00002 0.00000 0.00187 0.00187 -0.00725 D32 -0.00095 0.00000 0.00000 0.00139 0.00139 0.00044 D33 3.12452 -0.00001 0.00000 0.00140 0.00140 3.12592 D34 -0.00220 -0.00001 0.00000 0.00034 0.00034 -0.00187 D35 3.14010 -0.00001 0.00000 -0.00003 -0.00003 3.14007 D36 3.13991 -0.00000 0.00000 0.00043 0.00043 3.14033 D37 -0.00098 -0.00000 0.00000 0.00006 0.00006 -0.00092 D38 0.00062 0.00000 0.00000 0.00040 0.00040 0.00101 D39 -3.13749 0.00000 0.00000 -0.00020 -0.00020 -3.13769 D40 3.14150 -0.00000 0.00000 0.00076 0.00076 -3.14092 D41 0.00339 -0.00000 0.00000 0.00017 0.00017 0.00356 D42 0.00076 0.00001 0.00000 -0.00021 -0.00021 0.00054 D43 -3.13659 0.00000 0.00000 -0.00082 -0.00082 -3.13741 D44 3.13887 0.00001 0.00000 0.00038 0.00038 3.13925 D45 0.00152 0.00000 0.00000 -0.00023 -0.00023 0.00130 D46 -0.00057 -0.00001 0.00000 -0.00070 -0.00070 -0.00127 D47 -3.12616 0.00000 0.00000 -0.00071 -0.00071 -3.12687 D48 3.13679 -0.00000 0.00000 -0.00010 -0.00010 3.13669 D49 0.01120 0.00001 0.00000 -0.00010 -0.00010 0.01109 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.181674 0.001800 NO RMS Displacement 0.039791 0.001200 NO Predicted change in Energy=-4.368215D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122437 0.024249 -0.000436 2 6 0 0.157382 -0.220934 2.762370 3 6 0 1.253414 0.030177 0.753140 4 6 0 2.019349 1.276365 1.076307 5 1 0 2.425217 1.231807 2.087526 6 1 0 2.860173 1.384282 0.382247 7 1 0 1.395472 2.167442 0.987962 8 1 0 1.775901 -0.903259 0.931496 9 17 0 -0.609378 -1.810672 2.786828 10 17 0 -1.110502 1.015762 2.983761 11 1 0 -0.356287 0.984342 -0.176119 12 6 0 -0.569879 -1.118490 -0.567522 13 6 0 -1.829021 -0.917369 -1.159705 14 6 0 -2.533737 -1.969757 -1.724857 15 6 0 -1.995703 -3.253227 -1.714627 16 6 0 -0.748722 -3.473243 -1.133501 17 6 0 -0.043809 -2.422923 -0.566549 18 1 0 0.929331 -2.612990 -0.132583 19 1 0 -0.323555 -4.469829 -1.126315 20 1 0 -2.541923 -4.076842 -2.158423 21 1 0 -3.503098 -1.790083 -2.174139 22 1 0 -2.251167 0.081233 -1.170778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.773884 0.000000 3 C 1.359051 2.302465 0.000000 4 C 2.515043 2.924317 1.498025 0.000000 5 H 3.334752 2.776498 2.144207 1.090540 0.000000 6 H 3.080801 3.942940 2.133738 1.095605 1.766468 7 H 2.681571 3.222689 2.154814 1.091350 1.773366 8 H 2.112512 2.537177 1.084484 2.197953 2.513269 9 Cl 3.416333 1.765159 3.315812 4.400669 4.353673 10 Cl 3.377672 1.784926 3.396343 3.674542 3.653932 11 H 1.087116 3.217338 2.089280 2.701388 3.594731 12 C 1.451461 3.524584 2.527445 3.891221 4.641526 13 C 2.457385 4.451235 3.749430 4.962073 5.767322 14 C 3.742319 5.516857 4.948001 6.254152 7.026770 15 C 4.262255 5.820145 5.237116 6.665371 7.356387 16 C 3.778254 5.155226 4.454426 5.924884 6.525825 17 C 2.517294 3.996365 3.072794 4.543163 5.147548 18 H 2.761081 3.833874 2.806397 4.216235 4.684978 19 H 4.654379 5.779817 5.125352 6.584792 7.098815 20 H 5.345528 6.809441 6.304712 7.741157 8.419164 21 H 4.600140 6.342749 5.874241 7.103937 7.901805 22 H 2.647064 4.621912 3.998269 4.971423 5.814545 6 7 8 9 10 6 H 0.000000 7 H 1.767930 0.000000 8 H 2.590399 3.094692 0.000000 9 Cl 5.294103 4.804241 3.155188 0.000000 10 Cl 4.761296 3.404333 4.028120 2.877263 0.000000 11 H 3.288973 2.413187 3.055499 4.081080 3.248795 12 C 4.350998 4.132733 2.792142 3.425250 4.178387 13 C 5.446444 4.952362 4.167587 4.226186 4.628345 14 C 6.692065 6.317791 5.173645 4.907522 5.754130 15 C 7.034409 6.941737 5.171974 4.926050 6.409579 16 C 6.238363 6.396523 4.152439 4.260580 6.101959 17 C 4.881407 5.055639 2.804436 3.455410 5.056391 18 H 4.468936 4.932082 2.184520 3.396219 5.200035 19 H 6.832460 7.174858 4.621983 4.739778 6.899545 20 H 8.090830 8.024581 6.185696 5.772848 7.377374 21 H 7.556647 7.046764 6.188639 5.743278 6.340443 22 H 5.498693 4.723390 4.648232 4.683741 4.408476 11 12 13 14 15 11 H 0.000000 12 C 2.149586 0.000000 13 C 2.598632 1.405906 0.000000 14 C 3.983287 2.433274 1.386918 0.000000 15 C 4.797049 2.811749 2.406648 1.391719 0.000000 16 C 4.576095 2.428411 2.774928 2.407582 1.393225 17 C 3.443767 1.406518 2.409462 2.783303 2.411924 18 H 3.820406 2.161095 3.396853 3.865478 3.386531 19 H 5.536418 3.406523 3.858434 3.390209 2.149956 20 H 5.858508 3.895096 3.389386 2.151245 1.083352 21 H 4.646712 3.411163 2.143184 1.083420 2.150391 22 H 2.322826 2.151740 1.084222 2.143224 3.388165 16 17 18 19 20 16 C 0.000000 17 C 1.386185 0.000000 18 H 2.134885 1.082337 0.000000 19 H 1.083514 2.140426 2.450526 0.000000 20 H 2.151829 3.392652 4.277440 2.478072 0.000000 21 H 3.391540 3.866718 4.948894 4.288178 2.480600 22 H 3.859149 3.392391 4.295609 4.942654 4.283640 21 22 21 H 0.000000 22 H 2.464931 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166944 1.324622 0.325037 2 6 0 2.076443 -0.512757 -0.494891 3 6 0 1.075327 1.554135 -0.659434 4 6 0 2.294948 2.403287 -0.470905 5 1 0 3.141450 1.996001 -1.024829 6 1 0 2.103579 3.414327 -0.847104 7 1 0 2.571169 2.484191 0.581806 8 1 0 0.809308 1.333728 -1.687423 9 17 0 0.908436 -1.741204 -0.987299 10 17 0 2.591159 -0.867657 1.176956 11 1 0 0.464312 1.582886 1.338296 12 6 0 -1.148800 0.723252 0.207094 13 6 0 -1.853165 0.408043 1.382289 14 6 0 -3.117237 -0.160399 1.331921 15 6 0 -3.712334 -0.427083 0.102442 16 6 0 -3.031189 -0.121199 -1.073803 17 6 0 -1.766960 0.445270 -1.025342 18 1 0 -1.260851 0.687819 -1.950803 19 1 0 -3.491560 -0.323199 -2.033624 20 1 0 -4.701100 -0.867712 0.059546 21 1 0 -3.639742 -0.395738 2.251379 22 1 0 -1.393539 0.615310 2.342143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0410271 0.4413683 0.4048153 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 828.5796193686 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.32D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999970 0.007253 -0.002035 -0.002045 Ang= 0.89 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.53082317 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0030 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 -0.000512661 0.000018307 -0.000302980 2 6 -0.000212808 -0.000067302 -0.000249259 3 6 0.000209646 -0.000149260 0.000468648 4 6 0.000174940 0.000043566 -0.000087618 5 1 0.000136345 0.000137236 0.000113588 6 1 -0.000070006 -0.000027837 0.000110009 7 1 -0.000040127 -0.000092303 0.000078305 8 1 0.000092880 0.000089899 -0.000069898 9 17 0.000127929 -0.000002651 0.000044333 10 17 0.000178426 0.000050753 -0.000095798 11 1 -0.000017633 0.000020217 -0.000055951 12 6 -0.000058044 -0.000004039 0.000069639 13 6 -0.000002931 -0.000018315 -0.000002140 14 6 -0.000002214 -0.000013673 0.000000638 15 6 -0.000032086 -0.000002911 -0.000016200 16 6 0.000021842 0.000019955 0.000031035 17 6 0.000014767 -0.000000105 -0.000049917 18 1 -0.000006568 -0.000003506 0.000023269 19 1 0.000000506 -0.000001767 -0.000000070 20 1 0.000000317 0.000000351 -0.000002650 21 1 -0.000001347 -0.000000572 -0.000003443 22 1 -0.000001172 0.000003956 -0.000003539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512661 RMS 0.000121851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669832 RMS 0.000099704 Search for a saddle point. Step number 22 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00728 0.00162 0.00198 0.00536 0.01406 Eigenvalues --- 0.01579 0.01607 0.01661 0.01735 0.02233 Eigenvalues --- 0.02247 0.02432 0.02554 0.02650 0.02683 Eigenvalues --- 0.02738 0.02798 0.04384 0.04516 0.06109 Eigenvalues --- 0.06740 0.08383 0.10414 0.10926 0.11520 Eigenvalues --- 0.11812 0.11945 0.12373 0.12426 0.12764 Eigenvalues --- 0.13977 0.14557 0.15062 0.15894 0.16398 Eigenvalues --- 0.17459 0.19239 0.19498 0.20195 0.22360 Eigenvalues --- 0.23712 0.28614 0.29029 0.32760 0.33314 Eigenvalues --- 0.33399 0.34059 0.34303 0.35030 0.35322 Eigenvalues --- 0.35544 0.35655 0.35788 0.36529 0.40418 Eigenvalues --- 0.41908 0.43968 0.45090 0.47483 0.50536 Eigenvectors required to have negative eigenvalues: R4 D2 D18 D19 D17 1 0.91327 0.14806 -0.14285 -0.13436 -0.13354 D5 A11 D6 A10 D21 1 0.12574 -0.08300 -0.07880 -0.07841 -0.07697 RFO step: Lambda0=1.378891462D-05 Lambda=-7.39357248D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00511065 RMS(Int)= 0.00001280 Iteration 2 RMS(Cart)= 0.00002074 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56823 0.00067 0.00000 -0.00079 -0.00079 2.56744 R2 2.05435 0.00003 0.00000 0.00014 0.00014 2.05450 R3 2.74286 0.00003 0.00000 0.00131 0.00131 2.74418 R4 4.35103 -0.00031 0.00000 0.03844 0.03844 4.38947 R5 3.33567 -0.00005 0.00000 -0.00255 -0.00255 3.33312 R6 3.37302 -0.00010 0.00000 -0.00283 -0.00283 3.37019 R7 2.83086 0.00020 0.00000 0.00010 0.00010 2.83096 R8 2.04938 -0.00004 0.00000 -0.00011 -0.00011 2.04927 R9 2.06082 0.00015 0.00000 0.00059 0.00059 2.06142 R10 2.07039 -0.00013 0.00000 -0.00033 -0.00033 2.07007 R11 2.06235 -0.00006 0.00000 -0.00016 -0.00016 2.06219 R12 2.65678 0.00002 0.00000 -0.00035 -0.00035 2.65642 R13 2.65793 -0.00000 0.00000 -0.00022 -0.00022 2.65771 R14 2.62090 0.00002 0.00000 0.00027 0.00027 2.62117 R15 2.04888 0.00000 0.00000 0.00004 0.00004 2.04892 R16 2.62997 -0.00001 0.00000 -0.00018 -0.00018 2.62979 R17 2.04737 0.00000 0.00000 0.00002 0.00002 2.04739 R18 2.63281 0.00003 0.00000 0.00009 0.00009 2.63290 R19 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04724 R20 2.61951 -0.00001 0.00000 0.00001 0.00001 2.61952 R21 2.04754 0.00000 0.00000 0.00003 0.00003 2.04757 R22 2.04532 0.00000 0.00000 0.00005 0.00005 2.04538 A1 2.04005 0.00006 0.00000 0.00090 0.00090 2.04094 A2 2.23573 -0.00005 0.00000 -0.00064 -0.00064 2.23509 A3 2.00659 -0.00001 0.00000 -0.00021 -0.00021 2.00638 A4 1.89346 0.00010 0.00000 0.00075 0.00075 1.89421 A5 1.95067 -0.00038 0.00000 -0.00523 -0.00523 1.94544 A6 1.88991 0.00023 0.00000 0.00154 0.00153 1.89144 A7 1.65816 -0.00011 0.00000 -0.00407 -0.00406 1.65410 A8 2.15165 0.00009 0.00000 0.00186 0.00183 2.15348 A9 2.08102 0.00001 0.00000 0.00109 0.00107 2.08208 A10 1.71718 0.00001 0.00000 -0.00464 -0.00464 1.71254 A11 1.56275 0.00009 0.00000 -0.00142 -0.00142 1.56133 A12 2.01995 -0.00010 0.00000 -0.00024 -0.00026 2.01970 A13 1.93514 0.00025 0.00000 0.00153 0.00153 1.93667 A14 1.91524 -0.00000 0.00000 0.00068 0.00068 1.91592 A15 1.94925 -0.00014 0.00000 -0.00090 -0.00090 1.94835 A16 1.88159 -0.00011 0.00000 -0.00121 -0.00121 1.88038 A17 1.89777 -0.00008 0.00000 -0.00085 -0.00085 1.89692 A18 1.88285 0.00007 0.00000 0.00070 0.00071 1.88355 A19 2.07046 0.00005 0.00000 0.00029 0.00029 2.07074 A20 2.15494 -0.00004 0.00000 -0.00016 -0.00016 2.15478 A21 2.05776 -0.00001 0.00000 -0.00013 -0.00013 2.05763 A22 2.11550 0.00001 0.00000 0.00011 0.00011 2.11561 A23 2.07690 -0.00000 0.00000 0.00006 0.00006 2.07696 A24 2.09079 -0.00000 0.00000 -0.00017 -0.00017 2.09062 A25 2.09479 0.00000 0.00000 0.00006 0.00006 2.09485 A26 2.09182 0.00000 0.00000 -0.00008 -0.00008 2.09174 A27 2.09657 -0.00000 0.00000 0.00002 0.00002 2.09659 A28 2.08831 -0.00001 0.00000 -0.00024 -0.00024 2.08807 A29 2.09807 0.00001 0.00000 0.00014 0.00014 2.09821 A30 2.09680 0.00001 0.00000 0.00010 0.00010 2.09690 A31 2.10144 0.00001 0.00000 0.00007 0.00007 2.10152 A32 2.09350 -0.00001 0.00000 -0.00003 -0.00003 2.09347 A33 2.08824 -0.00001 0.00000 -0.00004 -0.00004 2.08820 A34 2.10857 0.00001 0.00000 0.00012 0.00012 2.10869 A35 2.09373 -0.00001 0.00000 -0.00004 -0.00004 2.09369 A36 2.08077 -0.00000 0.00000 -0.00007 -0.00007 2.08070 D1 1.55758 0.00000 0.00000 0.00320 0.00320 1.56079 D2 -0.24800 0.00005 0.00000 0.01125 0.01125 -0.23675 D3 -3.11503 0.00004 0.00000 -0.00060 -0.00061 -3.11564 D4 -1.53786 0.00002 0.00000 0.00192 0.00192 -1.53594 D5 2.93974 0.00006 0.00000 0.00997 0.00997 2.94971 D6 0.07270 0.00006 0.00000 -0.00189 -0.00189 0.07081 D7 2.98799 -0.00000 0.00000 0.00069 0.00069 2.98869 D8 -0.16208 -0.00000 0.00000 0.00075 0.00075 -0.16133 D9 -0.10820 0.00001 0.00000 -0.00059 -0.00059 -0.10879 D10 3.02491 0.00001 0.00000 -0.00054 -0.00054 3.02437 D11 1.15061 0.00005 0.00000 -0.00372 -0.00372 1.14689 D12 -2.95562 0.00012 0.00000 -0.00374 -0.00374 -2.95936 D13 -0.93176 0.00004 0.00000 -0.00451 -0.00451 -0.93626 D14 -0.93191 -0.00007 0.00000 -0.00292 -0.00292 -0.93483 D15 1.24504 -0.00000 0.00000 -0.00294 -0.00294 1.24210 D16 -3.01428 -0.00008 0.00000 -0.00371 -0.00371 -3.01799 D17 2.50508 -0.00004 0.00000 -0.00747 -0.00747 2.49762 D18 -1.70147 -0.00002 0.00000 -0.00759 -0.00759 -1.70905 D19 0.38561 -0.00002 0.00000 -0.00683 -0.00683 0.37878 D20 0.73060 0.00007 0.00000 0.00026 0.00027 0.73087 D21 2.80724 0.00008 0.00000 0.00014 0.00014 2.80738 D22 -1.38887 0.00009 0.00000 0.00090 0.00090 -1.38796 D23 -0.90227 -0.00002 0.00000 0.00419 0.00419 -0.89808 D24 1.17436 -0.00000 0.00000 0.00407 0.00407 1.17843 D25 -3.02174 0.00000 0.00000 0.00482 0.00482 -3.01692 D26 3.13471 -0.00000 0.00000 0.00035 0.00035 3.13506 D27 -0.00748 0.00000 0.00000 0.00042 0.00042 -0.00706 D28 0.00113 0.00000 0.00000 0.00029 0.00029 0.00143 D29 -3.14106 0.00000 0.00000 0.00036 0.00036 -3.14070 D30 -3.13273 -0.00000 0.00000 -0.00044 -0.00044 -3.13317 D31 -0.00725 0.00001 0.00000 0.00037 0.00037 -0.00688 D32 0.00044 -0.00001 0.00000 -0.00038 -0.00038 0.00006 D33 3.12592 0.00001 0.00000 0.00043 0.00043 3.12635 D34 -0.00187 0.00000 0.00000 -0.00012 -0.00012 -0.00198 D35 3.14007 0.00000 0.00000 0.00002 0.00002 3.14009 D36 3.14033 -0.00000 0.00000 -0.00018 -0.00018 3.14015 D37 -0.00092 -0.00000 0.00000 -0.00004 -0.00004 -0.00096 D38 0.00101 -0.00000 0.00000 0.00001 0.00001 0.00102 D39 -3.13769 -0.00000 0.00000 0.00003 0.00003 -3.13766 D40 -3.14092 -0.00000 0.00000 -0.00013 -0.00013 -3.14105 D41 0.00356 -0.00000 0.00000 -0.00011 -0.00011 0.00346 D42 0.00054 -0.00000 0.00000 -0.00010 -0.00010 0.00045 D43 -3.13741 -0.00000 0.00000 0.00001 0.00001 -3.13740 D44 3.13925 -0.00000 0.00000 -0.00012 -0.00012 3.13913 D45 0.00130 -0.00000 0.00000 -0.00001 -0.00001 0.00128 D46 -0.00127 0.00001 0.00000 0.00029 0.00029 -0.00099 D47 -3.12687 -0.00001 0.00000 -0.00052 -0.00052 -3.12739 D48 3.13669 0.00001 0.00000 0.00018 0.00018 3.13687 D49 0.01109 -0.00001 0.00000 -0.00063 -0.00063 0.01047 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.022114 0.001800 NO RMS Displacement 0.005110 0.001200 NO Predicted change in Energy= 3.209446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125784 0.025636 -0.005607 2 6 0 0.150317 -0.225806 2.769756 3 6 0 1.258502 0.031209 0.744591 4 6 0 2.020873 1.277173 1.077155 5 1 0 2.423967 1.229512 2.089680 6 1 0 2.864118 1.390947 0.387254 7 1 0 1.394708 2.166814 0.991654 8 1 0 1.780867 -0.902074 0.923763 9 17 0 -0.621080 -1.811867 2.789277 10 17 0 -1.111713 1.015746 2.985280 11 1 0 -0.353053 0.985684 -0.181705 12 6 0 -0.568303 -1.118018 -0.570457 13 6 0 -1.828554 -0.917606 -1.160072 14 6 0 -2.534763 -1.970695 -1.722400 15 6 0 -1.996963 -3.254159 -1.711901 16 6 0 -0.748627 -3.473398 -1.133281 17 6 0 -0.042351 -2.422372 -0.569333 18 1 0 0.931572 -2.612100 -0.136908 19 1 0 -0.323425 -4.469983 -1.125805 20 1 0 -2.544219 -4.078287 -2.153460 21 1 0 -3.505077 -1.791336 -2.169777 22 1 0 -2.250687 0.081020 -1.171617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.786838 0.000000 3 C 1.358631 2.322805 0.000000 4 C 2.515965 2.936464 1.498077 0.000000 5 H 3.334844 2.783870 2.145577 1.090854 0.000000 6 H 3.084945 3.956630 2.134146 1.095432 1.765800 7 H 2.681295 3.230292 2.154160 1.091263 1.773012 8 H 2.112741 2.554157 1.084428 2.197783 2.513284 9 Cl 3.427186 1.763810 3.333241 4.410606 4.360244 10 Cl 3.384837 1.783430 3.407040 3.677279 3.653605 11 H 1.087192 3.229893 2.089535 2.702816 3.595897 12 C 1.452156 3.531215 2.527309 3.892993 4.641217 13 C 2.458035 4.453994 3.749388 4.963902 5.766709 14 C 3.743157 5.516680 4.947982 6.256194 7.025829 15 C 4.263162 5.819534 5.236989 6.667444 7.355266 16 C 3.778820 5.156418 4.453901 5.926557 6.524583 17 C 2.517698 4.001442 3.072243 4.544717 5.146778 18 H 2.761193 3.841022 2.805531 4.217460 4.684326 19 H 4.654807 5.780386 5.124608 6.586241 7.097305 20 H 5.346436 6.807363 6.304550 7.743248 8.417828 21 H 4.600888 6.341275 5.874257 7.105943 7.900763 22 H 2.647690 4.625298 3.998593 4.973327 5.814420 6 7 8 9 10 6 H 0.000000 7 H 1.768173 0.000000 8 H 2.592146 3.093834 0.000000 9 Cl 5.307950 4.808821 3.174463 0.000000 10 Cl 4.764216 3.403182 4.036695 2.876549 0.000000 11 H 3.292133 2.413816 3.056028 4.089605 3.256726 12 C 4.358168 4.133246 2.792476 3.431038 4.182285 13 C 5.453880 4.953079 4.167797 4.225524 4.629866 14 C 6.700686 6.318688 5.173857 4.903329 5.753795 15 C 7.043690 6.942593 5.172140 4.922790 6.409311 16 C 6.247063 6.396970 4.152285 4.261856 6.103015 17 C 4.889174 5.055933 2.804419 3.462355 5.059591 18 H 4.475920 4.932157 2.184150 3.407881 5.204262 19 H 6.841073 7.175144 4.621553 4.741523 6.900409 20 H 8.100485 8.025471 6.185790 5.767648 7.376171 21 H 7.565182 7.047658 6.188859 5.736730 6.338968 22 H 5.505199 4.724319 4.648712 4.682662 4.410303 11 12 13 14 15 11 H 0.000000 12 C 2.150122 0.000000 13 C 2.599389 1.405719 0.000000 14 C 3.984191 2.433310 1.387061 0.000000 15 C 4.797939 2.811950 2.406731 1.391625 0.000000 16 C 4.576613 2.428395 2.774713 2.407376 1.393273 17 C 3.444073 1.406401 2.409110 2.783108 2.412019 18 H 3.820513 2.160988 3.396538 3.865316 3.386615 19 H 5.536832 3.406471 3.858234 3.390042 2.149992 20 H 5.859423 3.895297 3.389528 2.151243 1.083352 21 H 4.647529 3.411132 2.143277 1.083432 2.150328 22 H 2.323653 2.151628 1.084243 2.143267 3.388171 16 17 18 19 20 16 C 0.000000 17 C 1.386188 0.000000 18 H 2.134868 1.082366 0.000000 19 H 1.083529 2.140415 2.450442 0.000000 20 H 2.151931 3.392765 4.277536 2.478191 0.000000 21 H 3.391412 3.866535 4.948744 4.288116 2.480657 22 H 3.858956 3.392118 4.295381 4.942476 4.283691 21 22 21 H 0.000000 22 H 2.464859 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165065 1.331111 0.327851 2 6 0 2.077300 -0.520109 -0.498473 3 6 0 1.070625 1.567204 -0.657085 4 6 0 2.295705 2.408045 -0.466294 5 1 0 3.140345 1.998911 -1.022311 6 1 0 2.111002 3.421778 -0.838048 7 1 0 2.573012 2.481849 0.586563 8 1 0 0.804800 1.349420 -1.685624 9 17 0 0.906696 -1.745592 -0.987247 10 17 0 2.593442 -0.870486 1.172292 11 1 0 0.462504 1.586463 1.341908 12 6 0 -1.149909 0.726591 0.208874 13 6 0 -1.852351 0.404701 1.383185 14 6 0 -3.114983 -0.167179 1.331665 15 6 0 -3.710503 -0.430542 0.101780 16 6 0 -3.031114 -0.117838 -1.073744 17 6 0 -1.768497 0.452110 -1.023998 18 1 0 -1.263701 0.699437 -1.948945 19 1 0 -3.491695 -0.317159 -2.034042 20 1 0 -4.698063 -0.873769 0.057917 21 1 0 -3.635949 -0.407609 2.250693 22 1 0 -1.392623 0.609445 2.343557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0375935 0.4415455 0.4041672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 828.0697880172 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.33D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.000989 -0.000221 -0.000050 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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. SCF Done: E(RB3LYP) = -1307.53082071 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0030 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 0.000077474 -0.000005443 0.000071854 2 6 0.000014765 0.000004122 0.000034676 3 6 -0.000021516 0.000024446 -0.000103408 4 6 -0.000013268 -0.000002715 0.000015562 5 1 -0.000017467 -0.000013298 -0.000015843 6 1 -0.000002956 -0.000009383 -0.000006488 7 1 0.000005806 0.000016017 0.000003708 8 1 -0.000010631 -0.000014690 0.000001071 9 17 -0.000011448 0.000014584 -0.000005935 10 17 -0.000025928 0.000002760 0.000012838 11 1 -0.000001984 -0.000002619 0.000014362 12 6 0.000004548 -0.000016420 -0.000019362 13 6 0.000004428 0.000006317 0.000002014 14 6 -0.000000178 -0.000005601 -0.000001985 15 6 -0.000003788 0.000003751 -0.000001843 16 6 0.000004655 0.000002342 0.000004199 17 6 -0.000000538 -0.000003492 -0.000008763 18 1 -0.000001845 -0.000001789 0.000002945 19 1 -0.000000380 0.000000189 0.000000121 20 1 -0.000000215 0.000000454 -0.000000062 21 1 0.000000455 0.000000529 -0.000000278 22 1 0.000000012 -0.000000063 0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103408 RMS 0.000020855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104651 RMS 0.000014676 Search for a saddle point. Step number 23 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00870 0.00158 0.00192 0.00535 0.01409 Eigenvalues --- 0.01595 0.01609 0.01661 0.01738 0.02233 Eigenvalues --- 0.02247 0.02432 0.02554 0.02661 0.02691 Eigenvalues --- 0.02772 0.02812 0.04388 0.04514 0.06170 Eigenvalues --- 0.06709 0.08456 0.10402 0.10926 0.11519 Eigenvalues --- 0.11812 0.11947 0.12373 0.12424 0.12764 Eigenvalues --- 0.13997 0.14580 0.15082 0.15912 0.16431 Eigenvalues --- 0.17461 0.19239 0.19498 0.20195 0.22357 Eigenvalues --- 0.23716 0.28625 0.29029 0.32763 0.33316 Eigenvalues --- 0.33403 0.34060 0.34303 0.35031 0.35322 Eigenvalues --- 0.35544 0.35656 0.35788 0.36529 0.40418 Eigenvalues --- 0.41922 0.43969 0.45096 0.47493 0.50536 Eigenvectors required to have negative eigenvalues: R4 D2 D18 D19 D17 1 -0.91689 -0.14115 0.13974 0.13006 0.12897 D5 D6 A10 A11 D21 1 -0.11662 0.08693 0.08268 0.07656 0.07012 RFO step: Lambda0=3.032987792D-07 Lambda=-2.03815090D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125501 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56744 -0.00010 0.00000 0.00009 0.00009 2.56753 R2 2.05450 -0.00000 0.00000 -0.00002 -0.00002 2.05447 R3 2.74418 0.00002 0.00000 -0.00012 -0.00012 2.74406 R4 4.38947 0.00004 0.00000 -0.00486 -0.00486 4.38460 R5 3.33312 -0.00001 0.00000 0.00021 0.00021 3.33332 R6 3.37019 0.00002 0.00000 0.00042 0.00042 3.37062 R7 2.83096 -0.00002 0.00000 -0.00004 -0.00004 2.83092 R8 2.04927 0.00001 0.00000 0.00001 0.00001 2.04929 R9 2.06142 -0.00002 0.00000 -0.00007 -0.00007 2.06135 R10 2.07007 0.00000 0.00000 -0.00000 -0.00000 2.07007 R11 2.06219 0.00001 0.00000 0.00001 0.00001 2.06220 R12 2.65642 -0.00000 0.00000 0.00003 0.00003 2.65645 R13 2.65771 0.00000 0.00000 0.00003 0.00003 2.65774 R14 2.62117 0.00000 0.00000 -0.00001 -0.00001 2.62116 R15 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R16 2.62979 -0.00000 0.00000 0.00000 0.00000 2.62979 R17 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R18 2.63290 0.00000 0.00000 0.00001 0.00001 2.63292 R19 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 R20 2.61952 -0.00000 0.00000 -0.00002 -0.00002 2.61949 R21 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R22 2.04538 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A1 2.04094 -0.00001 0.00000 -0.00005 -0.00005 2.04089 A2 2.23509 0.00000 0.00000 -0.00002 -0.00002 2.23507 A3 2.00638 0.00000 0.00000 0.00007 0.00007 2.00644 A4 1.89421 -0.00001 0.00000 0.00028 0.00028 1.89449 A5 1.94544 0.00004 0.00000 0.00024 0.00024 1.94568 A6 1.89144 -0.00003 0.00000 -0.00012 -0.00012 1.89132 A7 1.65410 0.00001 0.00000 0.00010 0.00010 1.65420 A8 2.15348 0.00001 0.00000 -0.00015 -0.00015 2.15333 A9 2.08208 -0.00002 0.00000 -0.00019 -0.00019 2.08189 A10 1.71254 -0.00002 0.00000 0.00020 0.00020 1.71274 A11 1.56133 0.00001 0.00000 0.00083 0.00083 1.56216 A12 2.01970 0.00001 0.00000 0.00006 0.00006 2.01976 A13 1.93667 -0.00003 0.00000 -0.00014 -0.00014 1.93653 A14 1.91592 -0.00002 0.00000 -0.00017 -0.00017 1.91575 A15 1.94835 0.00003 0.00000 0.00012 0.00012 1.94847 A16 1.88038 0.00002 0.00000 0.00015 0.00015 1.88053 A17 1.89692 -0.00000 0.00000 0.00002 0.00002 1.89694 A18 1.88355 -0.00000 0.00000 0.00002 0.00002 1.88357 A19 2.07074 -0.00001 0.00000 -0.00005 -0.00005 2.07069 A20 2.15478 0.00001 0.00000 0.00004 0.00004 2.15482 A21 2.05763 0.00000 0.00000 0.00001 0.00001 2.05764 A22 2.11561 -0.00000 0.00000 -0.00001 -0.00001 2.11560 A23 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07696 A24 2.09062 0.00000 0.00000 0.00001 0.00001 2.09063 A25 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A26 2.09174 -0.00000 0.00000 0.00000 0.00000 2.09174 A27 2.09659 0.00000 0.00000 0.00000 0.00000 2.09659 A28 2.08807 0.00000 0.00000 0.00002 0.00002 2.08809 A29 2.09821 -0.00000 0.00000 -0.00001 -0.00001 2.09821 A30 2.09690 0.00000 0.00000 -0.00001 -0.00001 2.09689 A31 2.10152 0.00000 0.00000 -0.00000 -0.00000 2.10151 A32 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09346 A33 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A34 2.10869 0.00000 0.00000 -0.00001 -0.00001 2.10868 A35 2.09369 0.00000 0.00000 0.00002 0.00002 2.09371 A36 2.08070 -0.00000 0.00000 -0.00000 -0.00000 2.08070 D1 1.56079 -0.00002 0.00000 -0.00122 -0.00122 1.55957 D2 -0.23675 -0.00000 0.00000 -0.00150 -0.00150 -0.23824 D3 -3.11564 -0.00001 0.00000 -0.00023 -0.00023 -3.11587 D4 -1.53594 -0.00003 0.00000 -0.00123 -0.00123 -1.53717 D5 2.94971 -0.00001 0.00000 -0.00150 -0.00150 2.94821 D6 0.07081 -0.00001 0.00000 -0.00023 -0.00023 0.07058 D7 2.98869 0.00000 0.00000 0.00030 0.00030 2.98898 D8 -0.16133 0.00000 0.00000 0.00033 0.00033 -0.16100 D9 -0.10879 -0.00000 0.00000 0.00030 0.00030 -0.10850 D10 3.02437 -0.00000 0.00000 0.00033 0.00033 3.02470 D11 1.14689 -0.00002 0.00000 -0.00102 -0.00102 1.14587 D12 -2.95936 -0.00001 0.00000 -0.00111 -0.00111 -2.96048 D13 -0.93626 -0.00000 0.00000 -0.00091 -0.00091 -0.93717 D14 -0.93483 -0.00001 0.00000 -0.00119 -0.00119 -0.93602 D15 1.24210 0.00000 0.00000 -0.00129 -0.00129 1.24081 D16 -3.01799 0.00001 0.00000 -0.00108 -0.00108 -3.01907 D17 2.49762 0.00000 0.00000 0.00203 0.00203 2.49965 D18 -1.70905 -0.00001 0.00000 0.00203 0.00203 -1.70702 D19 0.37878 -0.00000 0.00000 0.00203 0.00203 0.38081 D20 0.73087 0.00000 0.00000 0.00181 0.00181 0.73268 D21 2.80738 -0.00000 0.00000 0.00181 0.00181 2.80920 D22 -1.38796 0.00000 0.00000 0.00180 0.00181 -1.38616 D23 -0.89808 0.00000 0.00000 0.00077 0.00077 -0.89731 D24 1.17843 -0.00000 0.00000 0.00077 0.00077 1.17920 D25 -3.01692 0.00000 0.00000 0.00077 0.00077 -3.01615 D26 3.13506 -0.00000 0.00000 -0.00006 -0.00006 3.13500 D27 -0.00706 -0.00000 0.00000 -0.00004 -0.00004 -0.00710 D28 0.00143 0.00000 0.00000 -0.00009 -0.00009 0.00133 D29 -3.14070 -0.00000 0.00000 -0.00007 -0.00007 -3.14078 D30 -3.13317 0.00000 0.00000 0.00003 0.00003 -3.13313 D31 -0.00688 0.00000 0.00000 0.00018 0.00018 -0.00670 D32 0.00006 -0.00000 0.00000 0.00007 0.00007 0.00012 D33 3.12635 0.00000 0.00000 0.00021 0.00021 3.12656 D34 -0.00198 0.00000 0.00000 0.00005 0.00005 -0.00194 D35 3.14009 -0.00000 0.00000 0.00003 0.00003 3.14012 D36 3.14015 0.00000 0.00000 0.00003 0.00003 3.14018 D37 -0.00096 0.00000 0.00000 0.00001 0.00001 -0.00096 D38 0.00102 0.00000 0.00000 0.00003 0.00003 0.00105 D39 -3.13766 -0.00000 0.00000 -0.00002 -0.00002 -3.13767 D40 -3.14105 0.00000 0.00000 0.00005 0.00005 -3.14100 D41 0.00346 -0.00000 0.00000 0.00000 0.00000 0.00346 D42 0.00045 -0.00000 0.00000 -0.00006 -0.00006 0.00039 D43 -3.13740 -0.00000 0.00000 -0.00008 -0.00008 -3.13747 D44 3.13913 -0.00000 0.00000 -0.00001 -0.00001 3.13912 D45 0.00128 -0.00000 0.00000 -0.00003 -0.00003 0.00125 D46 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00098 D47 -3.12739 -0.00000 0.00000 -0.00014 -0.00014 -3.12752 D48 3.13687 0.00000 0.00000 0.00003 0.00003 3.13690 D49 0.01047 -0.00000 0.00000 -0.00012 -0.00012 0.01035 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005177 0.001800 NO RMS Displacement 0.001255 0.001200 NO Predicted change in Energy= 4.974321D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125074 0.025233 -0.004533 2 6 0 0.151146 -0.224710 2.768835 3 6 0 1.257871 0.030792 0.745631 4 6 0 2.020665 1.276738 1.077201 5 1 0 2.425472 1.228704 2.088985 6 1 0 2.862634 1.390653 0.385766 7 1 0 1.394347 2.166412 0.993081 8 1 0 1.780336 -0.902540 0.924303 9 17 0 -0.622348 -1.809863 2.788950 10 17 0 -1.109424 1.018486 2.985279 11 1 0 -0.354087 0.985218 -0.180019 12 6 0 -0.568569 -1.118319 -0.569973 13 6 0 -1.828780 -0.917930 -1.159722 14 6 0 -2.534603 -1.970922 -1.722701 15 6 0 -1.996483 -3.254257 -1.712691 16 6 0 -0.748228 -3.473486 -1.133874 17 6 0 -0.042316 -2.422568 -0.569303 18 1 0 0.931491 -2.612305 -0.136620 19 1 0 -0.322827 -4.469987 -1.126723 20 1 0 -2.543448 -4.078311 -2.154747 21 1 0 -3.504872 -1.791596 -2.170186 22 1 0 -2.251157 0.080595 -1.170854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.784730 0.000000 3 C 1.358678 2.320231 0.000000 4 C 2.515885 2.934463 1.498057 0.000000 5 H 3.335114 2.783373 2.145434 1.090818 0.000000 6 H 3.083981 3.954817 2.134008 1.095432 1.765869 7 H 2.681592 3.227431 2.154236 1.091270 1.772998 8 H 2.112674 2.552648 1.084436 2.197815 2.512944 9 Cl 3.424874 1.763919 3.331424 4.409389 4.360280 10 Cl 3.383713 1.783653 3.405238 3.674903 3.652810 11 H 1.087181 3.227216 2.089537 2.702782 3.596333 12 C 1.452094 3.530463 2.527282 3.892765 4.641428 13 C 2.457959 4.453562 3.749380 4.963730 5.767217 14 C 3.743076 5.516919 4.947967 6.255974 7.026300 15 C 4.263081 5.820184 5.236956 6.667150 7.355499 16 C 3.778770 5.156991 4.453867 5.926234 6.524552 17 C 2.517680 4.001396 3.072216 4.544417 5.146674 18 H 2.761224 3.840731 2.805504 4.217146 4.683871 19 H 4.654775 5.781211 5.124581 6.585901 7.097112 20 H 5.346354 6.808285 6.304518 7.742943 8.418066 21 H 4.600807 6.341571 5.874249 7.105755 7.901375 22 H 2.647611 4.624437 3.998583 4.973225 5.815115 6 7 8 9 10 6 H 0.000000 7 H 1.768192 0.000000 8 H 2.592320 3.093895 0.000000 9 Cl 5.306948 4.806555 3.173805 0.000000 10 Cl 4.761641 3.399332 4.035923 2.876690 0.000000 11 H 3.291168 2.414209 3.055964 4.086468 3.254344 12 C 4.356780 4.133478 2.792271 3.429794 4.183095 13 C 5.452289 4.953410 4.167626 4.224101 4.631222 14 C 6.698954 6.318991 5.173661 4.902820 5.756107 15 C 7.041997 6.942808 5.171911 4.923341 6.412030 16 C 6.245597 6.397110 4.152046 4.262867 6.105383 17 C 4.887897 5.056064 2.804175 3.462615 5.061089 18 H 4.475028 4.932200 2.183894 3.408414 5.205212 19 H 6.839729 7.175239 4.621329 4.743255 6.902944 20 H 8.098734 8.025685 6.185562 5.768589 7.379271 21 H 7.563381 7.048009 6.188675 5.736053 6.341416 22 H 5.503651 4.724717 4.648566 4.680480 4.410968 11 12 13 14 15 11 H 0.000000 12 C 2.150101 0.000000 13 C 2.599329 1.405735 0.000000 14 C 3.984129 2.433311 1.387056 0.000000 15 C 4.797884 2.811933 2.406724 1.391625 0.000000 16 C 4.576596 2.428389 2.774730 2.407395 1.393281 17 C 3.444089 1.406416 2.409145 2.783129 2.412014 18 H 3.820571 2.161011 3.396577 3.865337 3.386610 19 H 5.536830 3.406470 3.858250 3.390054 2.149996 20 H 5.859367 3.895280 3.389518 2.151239 1.083351 21 H 4.647463 3.411137 2.143272 1.083431 2.150329 22 H 2.323569 2.151640 1.084241 2.143268 3.388168 16 17 18 19 20 16 C 0.000000 17 C 1.386175 0.000000 18 H 2.134854 1.082365 0.000000 19 H 1.083527 2.140404 2.450428 0.000000 20 H 2.151932 3.392754 4.277524 2.478186 0.000000 21 H 3.391428 3.866555 4.948764 4.288123 2.480652 22 H 3.858971 3.392148 4.295415 4.942489 4.283687 21 22 21 H 0.000000 22 H 2.464866 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165245 1.329125 0.328437 2 6 0 2.076911 -0.518845 -0.499368 3 6 0 1.070581 1.565873 -0.656613 4 6 0 2.295205 2.407293 -0.465605 5 1 0 3.139403 1.999812 -1.023433 6 1 0 2.109107 3.421555 -0.835212 7 1 0 2.573783 2.479344 0.587046 8 1 0 0.804098 1.349227 -1.685230 9 17 0 0.906359 -1.745080 -0.986772 10 17 0 2.595537 -0.869414 1.170826 11 1 0 0.463290 1.583085 1.342654 12 6 0 -1.150082 0.725567 0.209238 13 6 0 -1.852373 0.403021 1.383478 14 6 0 -3.115401 -0.167954 1.331798 15 6 0 -3.711452 -0.429776 0.101842 16 6 0 -3.032190 -0.116483 -1.073608 17 6 0 -1.769196 0.452587 -1.023720 18 1 0 -1.264451 0.700276 -1.948596 19 1 0 -3.493168 -0.314678 -2.033946 20 1 0 -4.699319 -0.872307 0.057860 21 1 0 -3.636256 -0.408897 2.250754 22 1 0 -1.392205 0.606548 2.343896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0386777 0.4413905 0.4041051 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 828.1275682212 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.32D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 -0.000109 -0.000044 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. SCF Done: E(RB3LYP) = -1307.53082064 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0030 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 0.000009738 -0.000011593 0.000004859 2 6 0.000004192 -0.000001107 -0.000007578 3 6 -0.000013426 0.000005817 -0.000009857 4 6 0.000009544 0.000002439 0.000014954 5 1 -0.000001991 -0.000000732 -0.000001997 6 1 -0.000000520 -0.000000894 -0.000000153 7 1 0.000003832 0.000003753 0.000000052 8 1 0.000005197 0.000000263 -0.000005808 9 17 -0.000002530 -0.000002332 0.000004522 10 17 -0.000007183 0.000005699 0.000003100 11 1 0.000000454 -0.000000372 -0.000000152 12 6 -0.000008190 -0.000002287 0.000002186 13 6 0.000001905 0.000000350 -0.000001974 14 6 -0.000000520 -0.000000813 -0.000002268 15 6 -0.000001437 0.000001745 -0.000000412 16 6 0.000002486 0.000000845 0.000001534 17 6 -0.000001208 -0.000000888 0.000000047 18 1 -0.000000200 -0.000000576 -0.000000763 19 1 -0.000000350 0.000000053 0.000000059 20 1 -0.000000226 0.000000282 -0.000000164 21 1 0.000000152 0.000000250 -0.000000422 22 1 0.000000281 0.000000100 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014954 RMS 0.000004431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013893 RMS 0.000003467 Search for a saddle point. Step number 24 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00851 0.00152 0.00189 0.00532 0.01410 Eigenvalues --- 0.01607 0.01620 0.01661 0.01743 0.02233 Eigenvalues --- 0.02248 0.02431 0.02554 0.02655 0.02688 Eigenvalues --- 0.02783 0.02844 0.04389 0.04513 0.06202 Eigenvalues --- 0.06697 0.08524 0.10393 0.10926 0.11518 Eigenvalues --- 0.11812 0.11948 0.12373 0.12423 0.12764 Eigenvalues --- 0.14019 0.14586 0.15100 0.15906 0.16460 Eigenvalues --- 0.17457 0.19239 0.19498 0.20195 0.22357 Eigenvalues --- 0.23716 0.28636 0.29029 0.32770 0.33315 Eigenvalues --- 0.33404 0.34060 0.34304 0.35031 0.35322 Eigenvalues --- 0.35544 0.35656 0.35788 0.36529 0.40418 Eigenvalues --- 0.41950 0.43971 0.45112 0.47521 0.50536 Eigenvectors required to have negative eigenvalues: R4 D2 D18 D17 D19 1 0.91529 0.13994 -0.13744 -0.12753 -0.12739 D5 D6 A11 A10 D21 1 0.11321 -0.09187 -0.08207 -0.07914 -0.07016 RFO step: Lambda0=1.131172126D-10 Lambda=-1.03562702D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009036 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56753 -0.00000 0.00000 -0.00002 -0.00002 2.56751 R2 2.05447 -0.00000 0.00000 0.00000 0.00000 2.05447 R3 2.74406 0.00001 0.00000 0.00002 0.00002 2.74408 R4 4.38460 0.00000 0.00000 -0.00007 -0.00007 4.38454 R5 3.33332 0.00000 0.00000 0.00001 0.00001 3.33334 R6 3.37062 0.00001 0.00000 0.00007 0.00007 3.37068 R7 2.83092 0.00001 0.00000 0.00003 0.00003 2.83095 R8 2.04929 0.00000 0.00000 0.00001 0.00001 2.04930 R9 2.06135 -0.00000 0.00000 -0.00001 -0.00001 2.06134 R10 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07006 R11 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R12 2.65645 0.00000 0.00000 -0.00000 -0.00000 2.65645 R13 2.65774 0.00000 0.00000 -0.00000 -0.00000 2.65774 R14 2.62116 0.00000 0.00000 0.00000 0.00000 2.62116 R15 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R16 2.62979 -0.00000 0.00000 -0.00000 -0.00000 2.62979 R17 2.04739 0.00000 0.00000 -0.00000 -0.00000 2.04739 R18 2.63292 0.00000 0.00000 0.00000 0.00000 2.63292 R19 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R20 2.61949 -0.00000 0.00000 -0.00000 -0.00000 2.61949 R21 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R22 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A1 2.04089 -0.00000 0.00000 -0.00000 -0.00000 2.04089 A2 2.23507 0.00001 0.00000 0.00002 0.00002 2.23509 A3 2.00644 -0.00000 0.00000 -0.00002 -0.00002 2.00642 A4 1.89449 0.00001 0.00000 0.00013 0.00013 1.89461 A5 1.94568 0.00001 0.00000 0.00002 0.00002 1.94570 A6 1.89132 -0.00001 0.00000 -0.00002 -0.00002 1.89130 A7 1.65420 -0.00000 0.00000 -0.00002 -0.00002 1.65418 A8 2.15333 0.00001 0.00000 0.00010 0.00010 2.15343 A9 2.08189 -0.00001 0.00000 -0.00004 -0.00004 2.08186 A10 1.71274 -0.00001 0.00000 -0.00005 -0.00005 1.71269 A11 1.56216 0.00001 0.00000 0.00013 0.00013 1.56229 A12 2.01976 -0.00001 0.00000 -0.00008 -0.00008 2.01968 A13 1.93653 -0.00000 0.00000 -0.00002 -0.00002 1.93651 A14 1.91575 -0.00000 0.00000 -0.00001 -0.00001 1.91574 A15 1.94847 0.00001 0.00000 0.00003 0.00003 1.94851 A16 1.88053 0.00000 0.00000 0.00001 0.00001 1.88054 A17 1.89694 -0.00000 0.00000 0.00000 0.00000 1.89694 A18 1.88357 -0.00000 0.00000 -0.00001 -0.00001 1.88356 A19 2.07069 0.00000 0.00000 -0.00000 -0.00000 2.07069 A20 2.15482 -0.00000 0.00000 -0.00000 -0.00000 2.15482 A21 2.05764 -0.00000 0.00000 0.00000 0.00000 2.05764 A22 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A23 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A24 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A25 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A26 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A27 2.09659 0.00000 0.00000 0.00000 0.00000 2.09660 A28 2.08809 0.00000 0.00000 0.00000 0.00000 2.08809 A29 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A30 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A31 2.10151 0.00000 0.00000 -0.00000 -0.00000 2.10151 A32 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A33 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A34 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A35 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A36 2.08070 -0.00000 0.00000 -0.00000 -0.00000 2.08069 D1 1.55957 -0.00000 0.00000 -0.00002 -0.00002 1.55955 D2 -0.23824 0.00000 0.00000 0.00003 0.00003 -0.23822 D3 -3.11587 0.00000 0.00000 0.00011 0.00011 -3.11576 D4 -1.53717 -0.00000 0.00000 0.00000 0.00000 -1.53716 D5 2.94821 0.00000 0.00000 0.00005 0.00005 2.94826 D6 0.07058 0.00000 0.00000 0.00014 0.00014 0.07072 D7 2.98898 0.00000 0.00000 0.00012 0.00012 2.98911 D8 -0.16100 -0.00000 0.00000 0.00008 0.00008 -0.16092 D9 -0.10850 0.00000 0.00000 0.00015 0.00015 -0.10835 D10 3.02470 0.00000 0.00000 0.00010 0.00010 3.02480 D11 1.14587 -0.00000 0.00000 0.00002 0.00002 1.14589 D12 -2.96048 0.00001 0.00000 0.00010 0.00010 -2.96037 D13 -0.93717 0.00000 0.00000 0.00004 0.00004 -0.93713 D14 -0.93602 -0.00001 0.00000 -0.00005 -0.00005 -0.93607 D15 1.24081 0.00001 0.00000 0.00004 0.00004 1.24085 D16 -3.01907 -0.00000 0.00000 -0.00002 -0.00002 -3.01909 D17 2.49965 -0.00000 0.00000 0.00000 0.00000 2.49965 D18 -1.70702 -0.00000 0.00000 -0.00001 -0.00001 -1.70703 D19 0.38081 -0.00000 0.00000 -0.00001 -0.00001 0.38080 D20 0.73268 0.00000 0.00000 0.00003 0.00003 0.73272 D21 2.80920 0.00000 0.00000 0.00002 0.00002 2.80922 D22 -1.38616 0.00000 0.00000 0.00002 0.00002 -1.38614 D23 -0.89731 -0.00000 0.00000 -0.00008 -0.00008 -0.89739 D24 1.17920 -0.00000 0.00000 -0.00009 -0.00009 1.17911 D25 -3.01615 -0.00000 0.00000 -0.00009 -0.00009 -3.01624 D26 3.13500 -0.00000 0.00000 -0.00004 -0.00004 3.13496 D27 -0.00710 -0.00000 0.00000 -0.00005 -0.00005 -0.00715 D28 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D29 -3.14078 0.00000 0.00000 -0.00000 -0.00000 -3.14078 D30 -3.13313 0.00000 0.00000 0.00004 0.00004 -3.13309 D31 -0.00670 0.00000 0.00000 0.00003 0.00003 -0.00667 D32 0.00012 -0.00000 0.00000 -0.00001 -0.00001 0.00012 D33 3.12656 -0.00000 0.00000 -0.00002 -0.00002 3.12654 D34 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00193 D35 3.14012 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D36 3.14018 0.00000 0.00000 0.00001 0.00001 3.14019 D37 -0.00096 -0.00000 0.00000 0.00000 0.00000 -0.00095 D38 0.00105 -0.00000 0.00000 -0.00001 -0.00001 0.00104 D39 -3.13767 -0.00000 0.00000 -0.00001 -0.00001 -3.13768 D40 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D41 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D42 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D43 -3.13747 0.00000 0.00000 0.00001 0.00001 -3.13747 D44 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D45 0.00125 0.00000 0.00000 0.00001 0.00001 0.00126 D46 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00097 D47 -3.12752 0.00000 0.00000 0.00002 0.00002 -3.12750 D48 3.13690 -0.00000 0.00000 0.00000 0.00000 3.13690 D49 0.01035 0.00000 0.00000 0.00002 0.00002 0.01037 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000090 0.001200 YES Predicted change in Energy=-5.121581D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3587 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4521 -DE/DX = 0.0 ! ! R4 R(2,3) 2.3202 -DE/DX = 0.0 ! ! R5 R(2,9) 1.7639 -DE/DX = 0.0 ! ! R6 R(2,10) 1.7837 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4981 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0908 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0954 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(12,13) 1.4057 -DE/DX = 0.0 ! ! R13 R(12,17) 1.4064 -DE/DX = 0.0 ! ! R14 R(13,14) 1.3871 -DE/DX = 0.0 ! ! R15 R(13,22) 1.0842 -DE/DX = 0.0 ! ! R16 R(14,15) 1.3916 -DE/DX = 0.0 ! ! R17 R(14,21) 1.0834 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3933 -DE/DX = 0.0 ! ! R19 R(15,20) 1.0834 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3862 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0835 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0824 -DE/DX = 0.0 ! ! A1 A(3,1,11) 116.9346 -DE/DX = 0.0 ! ! A2 A(3,1,12) 128.0601 -DE/DX = 0.0 ! ! A3 A(11,1,12) 114.9607 -DE/DX = 0.0 ! ! A4 A(3,2,9) 108.546 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.4794 -DE/DX = 0.0 ! ! A6 A(9,2,10) 108.3646 -DE/DX = 0.0 ! ! A7 A(1,3,2) 94.7787 -DE/DX = 0.0 ! ! A8 A(1,3,4) 123.3768 -DE/DX = 0.0 ! ! A9 A(1,3,8) 119.2838 -DE/DX = 0.0 ! ! A10 A(2,3,4) 98.1326 -DE/DX = 0.0 ! ! A11 A(2,3,8) 89.5051 -DE/DX = 0.0 ! ! A12 A(4,3,8) 115.7237 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.955 -DE/DX = 0.0 ! ! A14 A(3,4,6) 109.7646 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.6391 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7466 -DE/DX = 0.0 ! ! A17 A(5,4,7) 108.6864 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.9208 -DE/DX = 0.0 ! ! A19 A(1,12,13) 118.6421 -DE/DX = 0.0 ! ! A20 A(1,12,17) 123.4621 -DE/DX = 0.0 ! ! A21 A(13,12,17) 117.8942 -DE/DX = 0.0 ! ! A22 A(12,13,14) 121.2147 -DE/DX = 0.0 ! ! A23 A(12,13,22) 119.0008 -DE/DX = 0.0 ! ! A24 A(14,13,22) 119.7845 -DE/DX = 0.0 ! ! A25 A(13,14,15) 120.026 -DE/DX = 0.0 ! ! A26 A(13,14,21) 119.848 -DE/DX = 0.0 ! ! A27 A(15,14,21) 120.126 -DE/DX = 0.0 ! ! A28 A(14,15,16) 119.6385 -DE/DX = 0.0 ! ! A29 A(14,15,20) 120.2183 -DE/DX = 0.0 ! ! A30 A(16,15,20) 120.143 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.4079 -DE/DX = 0.0 ! ! A32 A(15,16,19) 119.9466 -DE/DX = 0.0 ! ! A33 A(17,16,19) 119.6451 -DE/DX = 0.0 ! ! A34 A(12,17,16) 120.8186 -DE/DX = 0.0 ! ! A35 A(12,17,18) 119.9607 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.2151 -DE/DX = 0.0 ! ! D1 D(11,1,3,2) 89.3566 -DE/DX = 0.0 ! ! D2 D(11,1,3,4) -13.6504 -DE/DX = 0.0 ! ! D3 D(11,1,3,8) -178.5261 -DE/DX = 0.0 ! ! D4 D(12,1,3,2) -88.0732 -DE/DX = 0.0 ! ! D5 D(12,1,3,4) 168.9198 -DE/DX = 0.0 ! ! D6 D(12,1,3,8) 4.044 -DE/DX = 0.0 ! ! D7 D(3,1,12,13) 171.2562 -DE/DX = 0.0 ! ! D8 D(3,1,12,17) -9.2247 -DE/DX = 0.0 ! ! D9 D(11,1,12,13) -6.2164 -DE/DX = 0.0 ! ! D10 D(11,1,12,17) 173.3028 -DE/DX = 0.0 ! ! D11 D(9,2,3,1) 65.6536 -DE/DX = 0.0 ! ! D12 D(9,2,3,4) -169.6229 -DE/DX = 0.0 ! ! D13 D(9,2,3,8) -53.696 -DE/DX = 0.0 ! ! D14 D(10,2,3,1) -53.6302 -DE/DX = 0.0 ! ! D15 D(10,2,3,4) 71.0933 -DE/DX = 0.0 ! ! D16 D(10,2,3,8) -172.9799 -DE/DX = 0.0 ! ! D17 D(1,3,4,5) 143.2195 -DE/DX = 0.0 ! ! D18 D(1,3,4,6) -97.805 -DE/DX = 0.0 ! ! D19 D(1,3,4,7) 21.8188 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 41.9796 -DE/DX = 0.0 ! ! D21 D(2,3,4,6) 160.9551 -DE/DX = 0.0 ! ! D22 D(2,3,4,7) -79.4211 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) -51.4121 -DE/DX = 0.0 ! ! D24 D(8,3,4,6) 67.5633 -DE/DX = 0.0 ! ! D25 D(8,3,4,7) -172.8128 -DE/DX = 0.0 ! ! D26 D(1,12,13,14) 179.6225 -DE/DX = 0.0 ! ! D27 D(1,12,13,22) -0.4071 -DE/DX = 0.0 ! ! D28 D(17,12,13,14) 0.0764 -DE/DX = 0.0 ! ! D29 D(17,12,13,22) -179.9532 -DE/DX = 0.0 ! ! D30 D(1,12,17,16) -179.5154 -DE/DX = 0.0 ! ! D31 D(1,12,17,18) -0.3839 -DE/DX = 0.0 ! ! D32 D(13,12,17,16) 0.0071 -DE/DX = 0.0 ! ! D33 D(13,12,17,18) 179.1386 -DE/DX = 0.0 ! ! D34 D(12,13,14,15) -0.1109 -DE/DX = 0.0 ! ! D35 D(12,13,14,21) 179.9153 -DE/DX = 0.0 ! ! D36 D(22,13,14,15) 179.9189 -DE/DX = 0.0 ! ! D37 D(22,13,14,21) -0.0548 -DE/DX = 0.0 ! ! D38 D(13,14,15,16) 0.0603 -DE/DX = 0.0 ! ! D39 D(13,14,15,20) -179.7753 -DE/DX = 0.0 ! ! D40 D(21,14,15,16) -179.966 -DE/DX = 0.0 ! ! D41 D(21,14,15,20) 0.1984 -DE/DX = 0.0 ! ! D42 D(14,15,16,17) 0.0223 -DE/DX = 0.0 ! ! D43 D(14,15,16,19) -179.764 -DE/DX = 0.0 ! ! D44 D(20,15,16,17) 179.8581 -DE/DX = 0.0 ! ! D45 D(20,15,16,19) 0.0718 -DE/DX = 0.0 ! ! D46 D(15,16,17,12) -0.0561 -DE/DX = 0.0 ! ! D47 D(15,16,17,18) -179.1939 -DE/DX = 0.0 ! ! D48 D(19,16,17,12) 179.7309 -DE/DX = 0.0 ! ! D49 D(19,16,17,18) 0.5931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125074 0.025233 -0.004533 2 6 0 0.151146 -0.224710 2.768835 3 6 0 1.257871 0.030792 0.745631 4 6 0 2.020665 1.276738 1.077201 5 1 0 2.425472 1.228704 2.088985 6 1 0 2.862634 1.390653 0.385766 7 1 0 1.394347 2.166412 0.993081 8 1 0 1.780336 -0.902540 0.924303 9 17 0 -0.622348 -1.809863 2.788950 10 17 0 -1.109424 1.018486 2.985279 11 1 0 -0.354087 0.985218 -0.180019 12 6 0 -0.568569 -1.118319 -0.569973 13 6 0 -1.828780 -0.917930 -1.159722 14 6 0 -2.534603 -1.970922 -1.722701 15 6 0 -1.996483 -3.254257 -1.712691 16 6 0 -0.748228 -3.473486 -1.133874 17 6 0 -0.042316 -2.422568 -0.569303 18 1 0 0.931491 -2.612305 -0.136620 19 1 0 -0.322827 -4.469987 -1.126723 20 1 0 -2.543448 -4.078311 -2.154747 21 1 0 -3.504872 -1.791596 -2.170186 22 1 0 -2.251157 0.080595 -1.170854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.784730 0.000000 3 C 1.358678 2.320231 0.000000 4 C 2.515885 2.934463 1.498057 0.000000 5 H 3.335114 2.783373 2.145434 1.090818 0.000000 6 H 3.083981 3.954817 2.134008 1.095432 1.765869 7 H 2.681592 3.227431 2.154236 1.091270 1.772998 8 H 2.112674 2.552648 1.084436 2.197815 2.512944 9 Cl 3.424874 1.763919 3.331424 4.409389 4.360280 10 Cl 3.383713 1.783653 3.405238 3.674903 3.652810 11 H 1.087181 3.227216 2.089537 2.702782 3.596333 12 C 1.452094 3.530463 2.527282 3.892765 4.641428 13 C 2.457959 4.453562 3.749380 4.963730 5.767217 14 C 3.743076 5.516919 4.947967 6.255974 7.026300 15 C 4.263081 5.820184 5.236956 6.667150 7.355499 16 C 3.778770 5.156991 4.453867 5.926234 6.524552 17 C 2.517680 4.001396 3.072216 4.544417 5.146674 18 H 2.761224 3.840731 2.805504 4.217146 4.683871 19 H 4.654775 5.781211 5.124581 6.585901 7.097112 20 H 5.346354 6.808285 6.304518 7.742943 8.418066 21 H 4.600807 6.341571 5.874249 7.105755 7.901375 22 H 2.647611 4.624437 3.998583 4.973225 5.815115 6 7 8 9 10 6 H 0.000000 7 H 1.768192 0.000000 8 H 2.592320 3.093895 0.000000 9 Cl 5.306948 4.806555 3.173805 0.000000 10 Cl 4.761641 3.399332 4.035923 2.876690 0.000000 11 H 3.291168 2.414209 3.055964 4.086468 3.254344 12 C 4.356780 4.133478 2.792271 3.429794 4.183095 13 C 5.452289 4.953410 4.167626 4.224101 4.631222 14 C 6.698954 6.318991 5.173661 4.902820 5.756107 15 C 7.041997 6.942808 5.171911 4.923341 6.412030 16 C 6.245597 6.397110 4.152046 4.262867 6.105383 17 C 4.887897 5.056064 2.804175 3.462615 5.061089 18 H 4.475028 4.932200 2.183894 3.408414 5.205212 19 H 6.839729 7.175239 4.621329 4.743255 6.902944 20 H 8.098734 8.025685 6.185562 5.768589 7.379271 21 H 7.563381 7.048009 6.188675 5.736053 6.341416 22 H 5.503651 4.724717 4.648566 4.680480 4.410968 11 12 13 14 15 11 H 0.000000 12 C 2.150101 0.000000 13 C 2.599329 1.405735 0.000000 14 C 3.984129 2.433311 1.387056 0.000000 15 C 4.797884 2.811933 2.406724 1.391625 0.000000 16 C 4.576596 2.428389 2.774730 2.407395 1.393281 17 C 3.444089 1.406416 2.409145 2.783129 2.412014 18 H 3.820571 2.161011 3.396577 3.865337 3.386610 19 H 5.536830 3.406470 3.858250 3.390054 2.149996 20 H 5.859367 3.895280 3.389518 2.151239 1.083351 21 H 4.647463 3.411137 2.143272 1.083431 2.150329 22 H 2.323569 2.151640 1.084241 2.143268 3.388168 16 17 18 19 20 16 C 0.000000 17 C 1.386175 0.000000 18 H 2.134854 1.082365 0.000000 19 H 1.083527 2.140404 2.450428 0.000000 20 H 2.151932 3.392754 4.277524 2.478186 0.000000 21 H 3.391428 3.866555 4.948764 4.288123 2.480652 22 H 3.858971 3.392148 4.295415 4.942489 4.283687 21 22 21 H 0.000000 22 H 2.464866 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165245 1.329125 0.328437 2 6 0 2.076911 -0.518845 -0.499368 3 6 0 1.070581 1.565873 -0.656613 4 6 0 2.295205 2.407293 -0.465605 5 1 0 3.139403 1.999812 -1.023433 6 1 0 2.109107 3.421555 -0.835212 7 1 0 2.573783 2.479344 0.587046 8 1 0 0.804098 1.349227 -1.685230 9 17 0 0.906359 -1.745080 -0.986772 10 17 0 2.595537 -0.869414 1.170826 11 1 0 0.463290 1.583085 1.342654 12 6 0 -1.150082 0.725567 0.209238 13 6 0 -1.852373 0.403021 1.383478 14 6 0 -3.115401 -0.167954 1.331798 15 6 0 -3.711452 -0.429776 0.101842 16 6 0 -3.032190 -0.116483 -1.073608 17 6 0 -1.769196 0.452587 -1.023720 18 1 0 -1.264451 0.700276 -1.948596 19 1 0 -3.493168 -0.314678 -2.033946 20 1 0 -4.699319 -0.872307 0.057860 21 1 0 -3.636256 -0.408897 2.250754 22 1 0 -1.392205 0.606548 2.343896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0386777 0.4413905 0.4041051 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56677-101.56179 -10.30348 -10.20486 -10.19857 Alpha occ. eigenvalues -- -10.19555 -10.18869 -10.18816 -10.18762 -10.18625 Alpha occ. eigenvalues -- -10.18590 -10.17314 -9.48086 -9.47579 -7.24427 Alpha occ. eigenvalues -- -7.23935 -7.23736 -7.23500 -7.23204 -7.23007 Alpha occ. eigenvalues -- -0.89818 -0.87776 -0.82759 -0.82177 -0.76850 Alpha occ. eigenvalues -- -0.76300 -0.69719 -0.63178 -0.61588 -0.58827 Alpha occ. eigenvalues -- -0.56792 -0.53528 -0.48528 -0.47820 -0.45440 Alpha occ. eigenvalues -- -0.44171 -0.43789 -0.43537 -0.42564 -0.40085 Alpha occ. eigenvalues -- -0.39752 -0.38487 -0.37910 -0.37368 -0.36186 Alpha occ. eigenvalues -- -0.35429 -0.32914 -0.31069 -0.30848 -0.27033 Alpha occ. eigenvalues -- -0.26850 -0.22321 Alpha virt. eigenvalues -- -0.10638 -0.04439 -0.02517 -0.00981 -0.00121 Alpha virt. eigenvalues -- 0.00836 0.01098 0.02375 0.02673 0.02978 Alpha virt. eigenvalues -- 0.03272 0.04306 0.04692 0.05322 0.05719 Alpha virt. eigenvalues -- 0.05991 0.07066 0.07800 0.07927 0.08510 Alpha virt. eigenvalues -- 0.08867 0.09238 0.09909 0.10265 0.10911 Alpha virt. eigenvalues -- 0.11561 0.11912 0.12727 0.13052 0.13386 Alpha virt. eigenvalues -- 0.13596 0.13890 0.14744 0.15028 0.15480 Alpha virt. eigenvalues -- 0.16185 0.16420 0.16703 0.16962 0.17553 Alpha virt. eigenvalues -- 0.18290 0.18972 0.19166 0.19786 0.19965 Alpha virt. eigenvalues -- 0.20097 0.20520 0.20765 0.21002 0.21592 Alpha virt. eigenvalues -- 0.22211 0.22437 0.23439 0.23752 0.24226 Alpha virt. eigenvalues -- 0.24555 0.24999 0.26251 0.26355 0.26543 Alpha virt. eigenvalues -- 0.28404 0.28468 0.28828 0.29158 0.30320 Alpha virt. eigenvalues -- 0.30640 0.31521 0.33590 0.33809 0.34248 Alpha virt. eigenvalues -- 0.36297 0.38353 0.39370 0.40304 0.40962 Alpha virt. eigenvalues -- 0.41632 0.43328 0.43648 0.44242 0.44885 Alpha virt. eigenvalues -- 0.45740 0.46207 0.46658 0.48032 0.48345 Alpha virt. eigenvalues -- 0.49099 0.49554 0.50045 0.50415 0.51209 Alpha virt. eigenvalues -- 0.51584 0.52211 0.52795 0.53325 0.53898 Alpha virt. eigenvalues -- 0.54919 0.55254 0.55760 0.55932 0.57518 Alpha virt. eigenvalues -- 0.57735 0.59794 0.60885 0.61693 0.62752 Alpha virt. eigenvalues -- 0.63258 0.63501 0.64089 0.65186 0.66050 Alpha virt. eigenvalues -- 0.66562 0.67185 0.67465 0.68823 0.69133 Alpha virt. eigenvalues -- 0.69521 0.69857 0.70960 0.71397 0.72301 Alpha virt. eigenvalues -- 0.74112 0.74498 0.75164 0.75431 0.76614 Alpha virt. eigenvalues -- 0.76961 0.77825 0.78770 0.79256 0.79640 Alpha virt. eigenvalues -- 0.80276 0.80701 0.81967 0.82020 0.82879 Alpha virt. eigenvalues -- 0.83509 0.84270 0.85550 0.86412 0.87169 Alpha virt. eigenvalues -- 0.88686 0.90085 0.91812 0.95089 0.96423 Alpha virt. eigenvalues -- 0.97446 1.01450 1.02794 1.04143 1.06447 Alpha virt. eigenvalues -- 1.07749 1.08329 1.11897 1.12990 1.14145 Alpha virt. eigenvalues -- 1.14358 1.17484 1.18259 1.18909 1.20170 Alpha virt. eigenvalues -- 1.20643 1.22116 1.23241 1.24210 1.26822 Alpha virt. eigenvalues -- 1.28282 1.29601 1.30498 1.31313 1.32480 Alpha virt. eigenvalues -- 1.32815 1.33622 1.34537 1.35099 1.36829 Alpha virt. eigenvalues -- 1.40277 1.41767 1.43650 1.46991 1.48211 Alpha virt. eigenvalues -- 1.50233 1.51454 1.51876 1.54434 1.56234 Alpha virt. eigenvalues -- 1.58824 1.60363 1.61484 1.65565 1.67640 Alpha virt. eigenvalues -- 1.70905 1.75828 1.77493 1.77899 1.78829 Alpha virt. eigenvalues -- 1.85484 1.88248 1.91250 1.92605 1.93952 Alpha virt. eigenvalues -- 1.99590 2.07529 2.09736 2.15054 2.18462 Alpha virt. eigenvalues -- 2.21228 2.23267 2.23399 2.27626 2.29035 Alpha virt. eigenvalues -- 2.29855 2.30807 2.31754 2.32640 2.33424 Alpha virt. eigenvalues -- 2.34246 2.37421 2.38395 2.38757 2.40022 Alpha virt. eigenvalues -- 2.40610 2.41971 2.43789 2.45336 2.48675 Alpha virt. eigenvalues -- 2.49684 2.54024 2.56522 2.57224 2.58750 Alpha virt. eigenvalues -- 2.60808 2.63898 2.64845 2.66134 2.66169 Alpha virt. eigenvalues -- 2.67165 2.67786 2.72433 2.72978 2.73959 Alpha virt. eigenvalues -- 2.74957 2.76677 2.76723 2.79922 2.81542 Alpha virt. eigenvalues -- 2.83276 2.83563 2.83961 2.88032 2.88514 Alpha virt. eigenvalues -- 2.91419 2.92148 2.96728 2.98948 3.01047 Alpha virt. eigenvalues -- 3.07842 3.09969 3.10606 3.10925 3.11628 Alpha virt. eigenvalues -- 3.13569 3.14420 3.16816 3.19185 3.20284 Alpha virt. eigenvalues -- 3.22132 3.23727 3.25987 3.27582 3.28797 Alpha virt. eigenvalues -- 3.29108 3.30637 3.31361 3.33653 3.34386 Alpha virt. eigenvalues -- 3.34963 3.37807 3.38604 3.43398 3.44025 Alpha virt. eigenvalues -- 3.46842 3.47535 3.48567 3.50412 3.51624 Alpha virt. eigenvalues -- 3.52571 3.53450 3.56352 3.56586 3.57333 Alpha virt. eigenvalues -- 3.58671 3.60291 3.61554 3.62317 3.63578 Alpha virt. eigenvalues -- 3.64829 3.66841 3.67764 3.70711 3.73115 Alpha virt. eigenvalues -- 3.74376 3.74972 3.75521 3.76397 3.77050 Alpha virt. eigenvalues -- 3.81832 3.84960 3.87441 3.90823 3.92298 Alpha virt. eigenvalues -- 3.93313 3.93815 3.96744 4.00734 4.07218 Alpha virt. eigenvalues -- 4.12094 4.15868 4.22041 4.24190 4.30283 Alpha virt. eigenvalues -- 4.43649 4.53698 4.57578 4.65468 4.78303 Alpha virt. eigenvalues -- 4.81126 5.10037 5.28773 9.78745 9.80550 Alpha virt. eigenvalues -- 23.39687 23.67441 23.87684 23.97230 24.00455 Alpha virt. eigenvalues -- 24.03111 24.06862 24.11970 24.14619 24.20383 Alpha virt. eigenvalues -- 25.90612 26.00358 26.07115 26.11209 26.85447 Alpha virt. eigenvalues -- 27.27703 215.79498 215.80838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.619311 -0.444895 -3.466742 -1.003811 0.046202 -0.039683 2 C -0.444895 7.280100 -0.684256 0.058496 -0.000915 0.010179 3 C -3.466742 -0.684256 9.409537 0.250528 -0.062241 -0.029004 4 C -1.003811 0.058496 0.250528 6.150934 0.399805 0.425220 5 H 0.046202 -0.000915 -0.062241 0.399805 0.533021 -0.033781 6 H -0.039683 0.010179 -0.029004 0.425220 -0.033781 0.564613 7 H 0.035183 0.004483 -0.097073 0.371716 -0.026080 -0.026999 8 H 0.071486 -0.034611 0.305087 -0.070247 -0.002356 -0.002458 9 Cl 0.630685 -0.296590 -0.207716 -0.073215 0.001762 -0.001056 10 Cl -0.044150 -0.408224 -0.028535 0.038414 0.001819 -0.001533 11 H 0.470920 0.016598 -0.121960 -0.010516 -0.000014 0.000393 12 C -3.674444 0.400599 0.176101 0.317306 -0.011425 0.002065 13 C 0.113380 0.686520 -0.985235 -0.019214 0.002862 0.000239 14 C -0.247185 0.107396 -0.436638 -0.037509 0.000554 -0.000043 15 C -0.112554 -0.011190 0.119574 0.016085 -0.000102 -0.000063 16 C 0.770533 -0.050079 -0.288064 -0.153081 -0.000119 -0.000823 17 C -0.082443 -0.730288 1.664593 -0.028851 -0.001698 -0.005120 18 H 0.029780 0.005768 -0.039508 0.000426 0.000075 0.000032 19 H -0.009691 -0.000114 0.002489 0.000008 -0.000000 0.000000 20 H 0.000544 -0.000025 0.000114 -0.000008 -0.000000 -0.000000 21 H 0.000755 -0.000129 0.000679 0.000025 0.000000 0.000000 22 H 0.012345 0.000968 -0.006512 0.000125 0.000003 0.000001 7 8 9 10 11 12 1 C 0.035183 0.071486 0.630685 -0.044150 0.470920 -3.674444 2 C 0.004483 -0.034611 -0.296590 -0.408224 0.016598 0.400599 3 C -0.097073 0.305087 -0.207716 -0.028535 -0.121960 0.176101 4 C 0.371716 -0.070247 -0.073215 0.038414 -0.010516 0.317306 5 H -0.026080 -0.002356 0.001762 0.001819 -0.000014 -0.011425 6 H -0.026999 -0.002458 -0.001056 -0.001533 0.000393 0.002065 7 H 0.556556 0.007522 0.000185 0.002688 0.009390 0.031249 8 H 0.007522 0.598780 0.018640 0.006449 0.009143 -0.024296 9 Cl 0.000185 0.018640 17.111765 0.135102 -0.003588 -0.438063 10 Cl 0.002688 0.006449 0.135102 17.348119 0.005390 0.152655 11 H 0.009390 0.009143 -0.003588 0.005390 0.577989 -0.091885 12 C 0.031249 -0.024296 -0.438063 0.152655 -0.091885 11.681846 13 C 0.011548 0.000951 -0.064846 -0.012360 0.070154 -0.644127 14 C 0.001722 0.004165 -0.037253 0.018644 0.017813 0.737139 15 C -0.000110 -0.001538 0.003186 -0.005076 0.001397 -0.977665 16 C 0.000522 0.015248 0.024731 0.006362 -0.007699 -0.285970 17 C -0.007792 0.007455 0.268270 -0.020330 -0.034717 -2.550574 18 H 0.000038 0.004785 0.001666 -0.000546 -0.000093 -0.053001 19 H 0.000000 0.000046 -0.000374 0.000033 0.000029 0.039085 20 H 0.000000 -0.000001 -0.000028 -0.000001 -0.000004 -0.003447 21 H 0.000000 0.000000 0.000025 0.000048 -0.000047 0.015619 22 H 0.000019 0.000123 -0.000505 0.000376 0.008024 -0.118917 13 14 15 16 17 18 1 C 0.113380 -0.247185 -0.112554 0.770533 -0.082443 0.029780 2 C 0.686520 0.107396 -0.011190 -0.050079 -0.730288 0.005768 3 C -0.985235 -0.436638 0.119574 -0.288064 1.664593 -0.039508 4 C -0.019214 -0.037509 0.016085 -0.153081 -0.028851 0.000426 5 H 0.002862 0.000554 -0.000102 -0.000119 -0.001698 0.000075 6 H 0.000239 -0.000043 -0.000063 -0.000823 -0.005120 0.000032 7 H 0.011548 0.001722 -0.000110 0.000522 -0.007792 0.000038 8 H 0.000951 0.004165 -0.001538 0.015248 0.007455 0.004785 9 Cl -0.064846 -0.037253 0.003186 0.024731 0.268270 0.001666 10 Cl -0.012360 0.018644 -0.005076 0.006362 -0.020330 -0.000546 11 H 0.070154 0.017813 0.001397 -0.007699 -0.034717 -0.000093 12 C -0.644127 0.737139 -0.977665 -0.285970 -2.550574 -0.053001 13 C 9.297100 -0.266143 0.376835 -1.151519 -1.530470 0.057932 14 C -0.266143 6.676079 0.145000 0.798976 -1.540772 -0.009072 15 C 0.376835 0.145000 5.437576 -0.070725 0.769150 0.024075 16 C -1.151519 0.798976 -0.070725 8.130965 -1.573594 -0.110553 17 C -1.530470 -1.540772 0.769150 -1.573594 11.303451 0.422006 18 H 0.057932 -0.009072 0.024075 -0.110553 0.422006 0.589672 19 H -0.008729 0.023159 -0.075607 0.397704 -0.030914 -0.006461 20 H 0.029526 -0.072266 0.432000 -0.076580 0.027501 -0.000431 21 H -0.025004 0.396947 -0.063579 0.015323 -0.003599 0.000107 22 H 0.466282 -0.029665 0.027829 -0.008370 -0.015874 -0.000446 19 20 21 22 1 C -0.009691 0.000544 0.000755 0.012345 2 C -0.000114 -0.000025 -0.000129 0.000968 3 C 0.002489 0.000114 0.000679 -0.006512 4 C 0.000008 -0.000008 0.000025 0.000125 5 H -0.000000 -0.000000 0.000000 0.000003 6 H 0.000000 -0.000000 0.000000 0.000001 7 H 0.000000 0.000000 0.000000 0.000019 8 H 0.000046 -0.000001 0.000000 0.000123 9 Cl -0.000374 -0.000028 0.000025 -0.000505 10 Cl 0.000033 -0.000001 0.000048 0.000376 11 H 0.000029 -0.000004 -0.000047 0.008024 12 C 0.039085 -0.003447 0.015619 -0.118917 13 C -0.008729 0.029526 -0.025004 0.466282 14 C 0.023159 -0.072266 0.396947 -0.029665 15 C -0.075607 0.432000 -0.063579 0.027829 16 C 0.397704 -0.076580 0.015323 -0.008370 17 C -0.030914 0.027501 -0.003599 -0.015874 18 H -0.006461 -0.000431 0.000107 -0.000446 19 H 0.587655 -0.005594 -0.000411 0.000098 20 H -0.005594 0.586226 -0.005605 -0.000408 21 H -0.000411 -0.005605 0.587236 -0.006292 22 H 0.000098 -0.000408 -0.006292 0.582152 Mulliken charges: 1 1 C -0.675524 2 C 0.090209 3 C 0.524781 4 C -0.632636 5 H 0.152627 6 H 0.137819 7 H 0.125231 8 H 0.085627 9 Cl -0.072782 10 Cl -0.195342 11 H 0.083281 12 C 1.320149 13 C -0.405682 14 C -0.251050 15 C -0.034499 16 C -0.383190 17 C -0.305391 18 H 0.083751 19 H 0.087588 20 H 0.088488 21 H 0.087900 22 H 0.088644 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.592243 2 C 0.090209 3 C 0.610409 4 C -0.216959 9 Cl -0.072782 10 Cl -0.195342 12 C 1.320149 13 C -0.317039 14 C -0.163150 15 C 0.053989 16 C -0.295602 17 C -0.221640 Electronic spatial extent (au): = 2962.5778 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9825 Y= 1.5484 Z= 0.0622 Tot= 2.5163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.3962 YY= -87.1302 ZZ= -80.7440 XY= 6.3056 XZ= 0.3245 YZ= -0.3016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3061 YY= -3.0400 ZZ= 3.3461 XY= 6.3056 XZ= 0.3245 YZ= -0.3016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.6591 YYY= -8.6373 ZZZ= 6.1508 XYY= 14.9958 XXY= -13.6186 XXZ= 2.1983 XZZ= -5.9998 YZZ= -0.0563 YYZ= -2.5702 XYZ= -1.0190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2531.5698 YYYY= -870.7581 ZZZZ= -567.9931 XXXY= 64.9130 XXXZ= 13.7129 YYYX= 5.2914 YYYZ= 2.4811 ZZZX= 18.8015 ZZZY= -0.7108 XXYY= -593.0862 XXZZ= -505.3280 YYZZ= -244.6149 XXYZ= -5.1554 YYXZ= 3.6921 ZZXY= 4.4379 N-N= 8.281275682212D+02 E-N=-4.741638659736D+03 KE= 1.303626145390D+03 B after Tr= 0.150187 0.082050 0.311379 Rot= 0.999454 0.018557 0.017187 0.021262 Ang= 3.79 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 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 Cl,2,B8,3,A7,1,D6,0 Cl,2,B9,3,A8,1,D7,0 H,1,B10,3,A9,2,D8,0 C,1,B11,3,A10,2,D9,0 C,12,B12,1,A11,3,D10,0 C,13,B13,12,A12,1,D11,0 C,14,B14,13,A13,12,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 H,17,B17,16,A16,15,D15,0 H,16,B18,15,A17,14,D16,0 H,15,B19,14,A18,13,D17,0 H,14,B20,13,A19,12,D18,0 H,13,B21,12,A20,1,D19,0 Variables: B1=2.7847295 B2=2.32023143 B3=1.49805743 B4=1.09081757 B5=1.0954316 B6=1.09127018 B7=1.08443616 B8=1.76391871 B9=1.78365334 B10=1.08718061 B11=1.45209351 B12=1.40573451 B13=1.38705553 B14=1.39162538 B15=1.3932808 B16=1.38617537 B17=1.08236463 B18=1.08352736 B19=1.08335112 B20=1.08343087 B21=1.08424131 A1=29.09158213 A2=98.13264864 A3=110.9549871 A4=109.76461357 A5=111.63914024 A6=89.5051366 A7=108.54604818 A8=111.47941112 A9=116.93457202 A10=128.06014195 A11=118.64205098 A12=121.21471816 A13=120.02595013 A14=119.6385198 A15=120.40793312 A16=119.21507902 A17=119.94661758 A18=120.21832495 A19=119.84803543 A20=119.00075725 D1=124.72349562 D2=41.97962867 D3=160.95506095 D4=-79.42105864 D5=-119.34963371 D6=65.65362998 D7=-53.63023993 D8=89.35660699 D9=-88.07321004 D10=171.25617961 D11=179.62250761 D12=-0.11091242 D13=0.06034421 D14=0.02233837 D15=-179.19390877 D16=-179.76401341 D17=-179.77531874 D18=179.91533705 D19=-0.40707957 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C10H10Cl2\ESSELMAN\22-Au g-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq\\C10 H10Cl2 trans\\0,1\C,0.1250739076,0.0252329857,-0.00453278\C,0.15114621 41,-0.2247095403,2.7688347348\C,1.2578708112,0.030791876,0.7456309458\ C,2.0206650167,1.2767383175,1.0772007459\H,2.4254717036,1.2287039342,2 .0889849222\H,2.8626342043,1.3906528633,0.3857661786\H,1.3943467595,2. 1664123994,0.9930812904\H,1.7803359676,-0.9025400014,0.9243025508\Cl,- 0.6223483683,-1.8098627555,2.7889499353\Cl,-1.1094236468,1.0184857496, 2.9852794913\H,-0.3540867449,0.9852180261,-0.1800191712\C,-0.568569115 8,-1.1183193419,-0.569973298\C,-1.8287797166,-0.9179304151,-1.15972156 64\C,-2.5346028765,-1.9709219693,-1.722700681\C,-1.9964830625,-3.25425 67159,-1.7126907804\C,-0.7482278329,-3.4734860564,-1.1338740751\C,-0.0 423158208,-2.4225676634,-0.5693026189\H,0.9314905919,-2.6123048137,-0. 1366201983\H,-0.3228269671,-4.4699871812,-1.1267226565\H,-2.5434484249 ,-4.0783105533,-2.1547471172\H,-3.504871677,-1.7915964775,-2.170186170 3\H,-2.2511565691,0.0805950324,-1.17085445\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-1307.5308206\RMSD=6.520e-09\RMSF=4.431e-06\Dipole=0.12410 29,-0.1700395,-0.967358\Quadrupole=2.26905,3.1467043,-5.4157543,0.4766 025,2.3022676,0.2071428\PG=C01 [X(C10H10Cl2)]\\@ The archive entry for this job was punched. WOMEN HOLD UP HALF THE SKY. -- MAO TSE TUNG Job cpu time: 0 days 8 hours 36 minutes 5.3 seconds. Elapsed time: 0 days 0 hours 32 minutes 35.4 seconds. File lengths (MBytes): RWF= 323 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 11:09:02 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" --------------- C10H10Cl2 trans --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1250739076,0.0252329857,-0.00453278 C,0,0.1511462141,-0.2247095403,2.7688347348 C,0,1.2578708112,0.030791876,0.7456309458 C,0,2.0206650167,1.2767383175,1.0772007459 H,0,2.4254717036,1.2287039342,2.0889849222 H,0,2.8626342043,1.3906528633,0.3857661786 H,0,1.3943467595,2.1664123994,0.9930812904 H,0,1.7803359676,-0.9025400014,0.9243025508 Cl,0,-0.6223483683,-1.8098627555,2.7889499353 Cl,0,-1.1094236468,1.0184857496,2.9852794913 H,0,-0.3540867449,0.9852180261,-0.1800191712 C,0,-0.5685691158,-1.1183193419,-0.569973298 C,0,-1.8287797166,-0.9179304151,-1.1597215664 C,0,-2.5346028765,-1.9709219693,-1.722700681 C,0,-1.9964830625,-3.2542567159,-1.7126907804 C,0,-0.7482278329,-3.4734860564,-1.1338740751 C,0,-0.0423158208,-2.4225676634,-0.5693026189 H,0,0.9314905919,-2.6123048137,-0.1366201983 H,0,-0.3228269671,-4.4699871812,-1.1267226565 H,0,-2.5434484249,-4.0783105533,-2.1547471172 H,0,-3.504871677,-1.7915964775,-2.1701861703 H,0,-2.2511565691,0.0805950324,-1.17085445 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3587 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0872 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4521 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.3202 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.7639 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.7837 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4981 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0844 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0908 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0954 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.0913 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.4057 calculate D2E/DX2 analytically ! ! R13 R(12,17) 1.4064 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.3871 calculate D2E/DX2 analytically ! ! R15 R(13,22) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.3916 calculate D2E/DX2 analytically ! ! R17 R(14,21) 1.0834 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3933 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.0834 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3862 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0835 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(3,1,11) 116.9346 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 128.0601 calculate D2E/DX2 analytically ! ! A3 A(11,1,12) 114.9607 calculate D2E/DX2 analytically ! ! A4 A(3,2,9) 108.546 calculate D2E/DX2 analytically ! ! A5 A(3,2,10) 111.4794 calculate D2E/DX2 analytically ! ! A6 A(9,2,10) 108.3646 calculate D2E/DX2 analytically ! ! A7 A(1,3,2) 94.7787 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 123.3768 calculate D2E/DX2 analytically ! ! A9 A(1,3,8) 119.2838 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 98.1326 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 89.5051 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 115.7237 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 110.955 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 109.7646 calculate D2E/DX2 analytically ! ! A15 A(3,4,7) 111.6391 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 107.7466 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 108.6864 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 107.9208 calculate D2E/DX2 analytically ! ! A19 A(1,12,13) 118.6421 calculate D2E/DX2 analytically ! ! A20 A(1,12,17) 123.4621 calculate D2E/DX2 analytically ! ! A21 A(13,12,17) 117.8942 calculate D2E/DX2 analytically ! ! A22 A(12,13,14) 121.2147 calculate D2E/DX2 analytically ! ! A23 A(12,13,22) 119.0008 calculate D2E/DX2 analytically ! ! A24 A(14,13,22) 119.7845 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 120.026 calculate D2E/DX2 analytically ! ! A26 A(13,14,21) 119.848 calculate D2E/DX2 analytically ! ! A27 A(15,14,21) 120.126 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 119.6385 calculate D2E/DX2 analytically ! ! A29 A(14,15,20) 120.2183 calculate D2E/DX2 analytically ! ! A30 A(16,15,20) 120.143 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 120.4079 calculate D2E/DX2 analytically ! ! A32 A(15,16,19) 119.9466 calculate D2E/DX2 analytically ! ! A33 A(17,16,19) 119.6451 calculate D2E/DX2 analytically ! ! A34 A(12,17,16) 120.8186 calculate D2E/DX2 analytically ! ! A35 A(12,17,18) 119.9607 calculate D2E/DX2 analytically ! ! A36 A(16,17,18) 119.2151 calculate D2E/DX2 analytically ! ! D1 D(11,1,3,2) 89.3566 calculate D2E/DX2 analytically ! ! D2 D(11,1,3,4) -13.6504 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,8) -178.5261 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,2) -88.0732 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,4) 168.9198 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,8) 4.044 calculate D2E/DX2 analytically ! ! D7 D(3,1,12,13) 171.2562 calculate D2E/DX2 analytically ! ! D8 D(3,1,12,17) -9.2247 calculate D2E/DX2 analytically ! ! D9 D(11,1,12,13) -6.2164 calculate D2E/DX2 analytically ! ! D10 D(11,1,12,17) 173.3028 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,1) 65.6536 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,4) -169.6229 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,8) -53.696 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,1) -53.6302 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,4) 71.0933 calculate D2E/DX2 analytically ! ! D16 D(10,2,3,8) -172.9799 calculate D2E/DX2 analytically ! ! D17 D(1,3,4,5) 143.2195 calculate D2E/DX2 analytically ! ! D18 D(1,3,4,6) -97.805 calculate D2E/DX2 analytically ! ! D19 D(1,3,4,7) 21.8188 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 41.9796 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,6) 160.9551 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,7) -79.4211 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) -51.4121 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,6) 67.5633 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,7) -172.8128 calculate D2E/DX2 analytically ! ! D26 D(1,12,13,14) 179.6225 calculate D2E/DX2 analytically ! ! D27 D(1,12,13,22) -0.4071 calculate D2E/DX2 analytically ! ! D28 D(17,12,13,14) 0.0764 calculate D2E/DX2 analytically ! ! D29 D(17,12,13,22) -179.9532 calculate D2E/DX2 analytically ! ! D30 D(1,12,17,16) -179.5154 calculate D2E/DX2 analytically ! ! D31 D(1,12,17,18) -0.3839 calculate D2E/DX2 analytically ! ! D32 D(13,12,17,16) 0.0071 calculate D2E/DX2 analytically ! ! D33 D(13,12,17,18) 179.1386 calculate D2E/DX2 analytically ! ! D34 D(12,13,14,15) -0.1109 calculate D2E/DX2 analytically ! ! D35 D(12,13,14,21) 179.9153 calculate D2E/DX2 analytically ! ! D36 D(22,13,14,15) 179.9189 calculate D2E/DX2 analytically ! ! D37 D(22,13,14,21) -0.0548 calculate D2E/DX2 analytically ! ! D38 D(13,14,15,16) 0.0603 calculate D2E/DX2 analytically ! ! D39 D(13,14,15,20) -179.7753 calculate D2E/DX2 analytically ! ! D40 D(21,14,15,16) -179.966 calculate D2E/DX2 analytically ! ! D41 D(21,14,15,20) 0.1984 calculate D2E/DX2 analytically ! ! D42 D(14,15,16,17) 0.0223 calculate D2E/DX2 analytically ! ! D43 D(14,15,16,19) -179.764 calculate D2E/DX2 analytically ! ! D44 D(20,15,16,17) 179.8581 calculate D2E/DX2 analytically ! ! D45 D(20,15,16,19) 0.0718 calculate D2E/DX2 analytically ! ! D46 D(15,16,17,12) -0.0561 calculate D2E/DX2 analytically ! ! D47 D(15,16,17,18) -179.1939 calculate D2E/DX2 analytically ! ! D48 D(19,16,17,12) 179.7309 calculate D2E/DX2 analytically ! ! D49 D(19,16,17,18) 0.5931 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.125074 0.025233 -0.004533 2 6 0 0.151146 -0.224710 2.768835 3 6 0 1.257871 0.030792 0.745631 4 6 0 2.020665 1.276738 1.077201 5 1 0 2.425472 1.228704 2.088985 6 1 0 2.862634 1.390653 0.385766 7 1 0 1.394347 2.166412 0.993081 8 1 0 1.780336 -0.902540 0.924303 9 17 0 -0.622348 -1.809863 2.788950 10 17 0 -1.109424 1.018486 2.985279 11 1 0 -0.354087 0.985218 -0.180019 12 6 0 -0.568569 -1.118319 -0.569973 13 6 0 -1.828780 -0.917930 -1.159722 14 6 0 -2.534603 -1.970922 -1.722701 15 6 0 -1.996483 -3.254257 -1.712691 16 6 0 -0.748228 -3.473486 -1.133874 17 6 0 -0.042316 -2.422568 -0.569303 18 1 0 0.931491 -2.612305 -0.136620 19 1 0 -0.322827 -4.469987 -1.126723 20 1 0 -2.543448 -4.078311 -2.154747 21 1 0 -3.504872 -1.791596 -2.170186 22 1 0 -2.251157 0.080595 -1.170854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.784730 0.000000 3 C 1.358678 2.320231 0.000000 4 C 2.515885 2.934463 1.498057 0.000000 5 H 3.335114 2.783373 2.145434 1.090818 0.000000 6 H 3.083981 3.954817 2.134008 1.095432 1.765869 7 H 2.681592 3.227431 2.154236 1.091270 1.772998 8 H 2.112674 2.552648 1.084436 2.197815 2.512944 9 Cl 3.424874 1.763919 3.331424 4.409389 4.360280 10 Cl 3.383713 1.783653 3.405238 3.674903 3.652810 11 H 1.087181 3.227216 2.089537 2.702782 3.596333 12 C 1.452094 3.530463 2.527282 3.892765 4.641428 13 C 2.457959 4.453562 3.749380 4.963730 5.767217 14 C 3.743076 5.516919 4.947967 6.255974 7.026300 15 C 4.263081 5.820184 5.236956 6.667150 7.355499 16 C 3.778770 5.156991 4.453867 5.926234 6.524552 17 C 2.517680 4.001396 3.072216 4.544417 5.146674 18 H 2.761224 3.840731 2.805504 4.217146 4.683871 19 H 4.654775 5.781211 5.124581 6.585901 7.097112 20 H 5.346354 6.808285 6.304518 7.742943 8.418066 21 H 4.600807 6.341571 5.874249 7.105755 7.901375 22 H 2.647611 4.624437 3.998583 4.973225 5.815115 6 7 8 9 10 6 H 0.000000 7 H 1.768192 0.000000 8 H 2.592320 3.093895 0.000000 9 Cl 5.306948 4.806555 3.173805 0.000000 10 Cl 4.761641 3.399332 4.035923 2.876690 0.000000 11 H 3.291168 2.414209 3.055964 4.086468 3.254344 12 C 4.356780 4.133478 2.792271 3.429794 4.183095 13 C 5.452289 4.953410 4.167626 4.224101 4.631222 14 C 6.698954 6.318991 5.173661 4.902820 5.756107 15 C 7.041997 6.942808 5.171911 4.923341 6.412030 16 C 6.245597 6.397110 4.152046 4.262867 6.105383 17 C 4.887897 5.056064 2.804175 3.462615 5.061089 18 H 4.475028 4.932200 2.183894 3.408414 5.205212 19 H 6.839729 7.175239 4.621329 4.743255 6.902944 20 H 8.098734 8.025685 6.185562 5.768589 7.379271 21 H 7.563381 7.048009 6.188675 5.736053 6.341416 22 H 5.503651 4.724717 4.648566 4.680480 4.410968 11 12 13 14 15 11 H 0.000000 12 C 2.150101 0.000000 13 C 2.599329 1.405735 0.000000 14 C 3.984129 2.433311 1.387056 0.000000 15 C 4.797884 2.811933 2.406724 1.391625 0.000000 16 C 4.576596 2.428389 2.774730 2.407395 1.393281 17 C 3.444089 1.406416 2.409145 2.783129 2.412014 18 H 3.820571 2.161011 3.396577 3.865337 3.386610 19 H 5.536830 3.406470 3.858250 3.390054 2.149996 20 H 5.859367 3.895280 3.389518 2.151239 1.083351 21 H 4.647463 3.411137 2.143272 1.083431 2.150329 22 H 2.323569 2.151640 1.084241 2.143268 3.388168 16 17 18 19 20 16 C 0.000000 17 C 1.386175 0.000000 18 H 2.134854 1.082365 0.000000 19 H 1.083527 2.140404 2.450428 0.000000 20 H 2.151932 3.392754 4.277524 2.478186 0.000000 21 H 3.391428 3.866555 4.948764 4.288123 2.480652 22 H 3.858971 3.392148 4.295415 4.942489 4.283687 21 22 21 H 0.000000 22 H 2.464866 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165245 1.329125 0.328437 2 6 0 2.076911 -0.518845 -0.499368 3 6 0 1.070581 1.565873 -0.656613 4 6 0 2.295205 2.407293 -0.465605 5 1 0 3.139403 1.999812 -1.023433 6 1 0 2.109107 3.421555 -0.835212 7 1 0 2.573783 2.479344 0.587046 8 1 0 0.804098 1.349227 -1.685230 9 17 0 0.906359 -1.745080 -0.986772 10 17 0 2.595537 -0.869414 1.170826 11 1 0 0.463290 1.583085 1.342654 12 6 0 -1.150082 0.725567 0.209238 13 6 0 -1.852373 0.403021 1.383478 14 6 0 -3.115401 -0.167954 1.331798 15 6 0 -3.711452 -0.429776 0.101842 16 6 0 -3.032190 -0.116483 -1.073608 17 6 0 -1.769196 0.452587 -1.023720 18 1 0 -1.264451 0.700276 -1.948596 19 1 0 -3.493168 -0.314678 -2.033946 20 1 0 -4.699319 -0.872307 0.057860 21 1 0 -3.636256 -0.408897 2.250754 22 1 0 -1.392205 0.606548 2.343896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0386777 0.4413905 0.4041051 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 828.1275682212 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.32D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273170/Gau-424818.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.53082064 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 400 NBasis= 400 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 400 NOA= 52 NOB= 52 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.25548610D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 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=3254455372. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.62D-14 1.45D-09 XBig12= 4.63D+02 1.61D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.62D-14 1.45D-09 XBig12= 1.07D+02 1.61D+00. 66 vectors produced by pass 2 Test12= 2.62D-14 1.45D-09 XBig12= 1.64D+00 3.38D-01. 66 vectors produced by pass 3 Test12= 2.62D-14 1.45D-09 XBig12= 8.32D-03 8.35D-03. 66 vectors produced by pass 4 Test12= 2.62D-14 1.45D-09 XBig12= 2.95D-05 6.23D-04. 63 vectors produced by pass 5 Test12= 2.62D-14 1.45D-09 XBig12= 5.85D-08 1.91D-05. 24 vectors produced by pass 6 Test12= 2.62D-14 1.45D-09 XBig12= 8.21D-11 7.07D-07. 3 vectors produced by pass 7 Test12= 2.62D-14 1.45D-09 XBig12= 1.13D-13 4.61D-08. 1 vectors produced by pass 8 Test12= 2.62D-14 1.45D-09 XBig12= 1.84D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 421 with 69 vectors. Isotropic polarizability for W= 0.000000 171.72 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56677-101.56179 -10.30348 -10.20486 -10.19857 Alpha occ. eigenvalues -- -10.19555 -10.18869 -10.18816 -10.18762 -10.18625 Alpha occ. eigenvalues -- -10.18590 -10.17314 -9.48086 -9.47579 -7.24427 Alpha occ. eigenvalues -- -7.23935 -7.23736 -7.23500 -7.23204 -7.23007 Alpha occ. eigenvalues -- -0.89818 -0.87776 -0.82759 -0.82177 -0.76850 Alpha occ. eigenvalues -- -0.76300 -0.69719 -0.63178 -0.61588 -0.58827 Alpha occ. eigenvalues -- -0.56792 -0.53528 -0.48528 -0.47820 -0.45440 Alpha occ. eigenvalues -- -0.44171 -0.43789 -0.43537 -0.42564 -0.40085 Alpha occ. eigenvalues -- -0.39752 -0.38487 -0.37910 -0.37368 -0.36186 Alpha occ. eigenvalues -- -0.35429 -0.32914 -0.31069 -0.30848 -0.27033 Alpha occ. eigenvalues -- -0.26850 -0.22321 Alpha virt. eigenvalues -- -0.10638 -0.04439 -0.02517 -0.00981 -0.00121 Alpha virt. eigenvalues -- 0.00836 0.01098 0.02375 0.02673 0.02978 Alpha virt. eigenvalues -- 0.03272 0.04306 0.04692 0.05322 0.05719 Alpha virt. eigenvalues -- 0.05991 0.07066 0.07800 0.07927 0.08510 Alpha virt. eigenvalues -- 0.08867 0.09238 0.09909 0.10265 0.10911 Alpha virt. eigenvalues -- 0.11561 0.11912 0.12727 0.13052 0.13386 Alpha virt. eigenvalues -- 0.13596 0.13890 0.14744 0.15028 0.15480 Alpha virt. eigenvalues -- 0.16185 0.16420 0.16703 0.16962 0.17553 Alpha virt. eigenvalues -- 0.18290 0.18972 0.19166 0.19786 0.19965 Alpha virt. eigenvalues -- 0.20097 0.20520 0.20765 0.21002 0.21592 Alpha virt. eigenvalues -- 0.22211 0.22437 0.23439 0.23752 0.24226 Alpha virt. eigenvalues -- 0.24555 0.24999 0.26251 0.26355 0.26543 Alpha virt. eigenvalues -- 0.28404 0.28468 0.28828 0.29158 0.30320 Alpha virt. eigenvalues -- 0.30640 0.31521 0.33590 0.33809 0.34248 Alpha virt. eigenvalues -- 0.36297 0.38353 0.39370 0.40304 0.40962 Alpha virt. eigenvalues -- 0.41632 0.43328 0.43648 0.44242 0.44885 Alpha virt. eigenvalues -- 0.45740 0.46207 0.46658 0.48032 0.48345 Alpha virt. eigenvalues -- 0.49099 0.49554 0.50045 0.50415 0.51209 Alpha virt. eigenvalues -- 0.51584 0.52211 0.52795 0.53325 0.53898 Alpha virt. eigenvalues -- 0.54919 0.55254 0.55760 0.55932 0.57518 Alpha virt. eigenvalues -- 0.57735 0.59794 0.60885 0.61693 0.62752 Alpha virt. eigenvalues -- 0.63258 0.63501 0.64089 0.65186 0.66050 Alpha virt. eigenvalues -- 0.66562 0.67185 0.67465 0.68823 0.69133 Alpha virt. eigenvalues -- 0.69521 0.69857 0.70960 0.71397 0.72301 Alpha virt. eigenvalues -- 0.74112 0.74498 0.75164 0.75431 0.76614 Alpha virt. eigenvalues -- 0.76961 0.77825 0.78770 0.79256 0.79640 Alpha virt. eigenvalues -- 0.80276 0.80701 0.81967 0.82020 0.82879 Alpha virt. eigenvalues -- 0.83509 0.84270 0.85550 0.86412 0.87169 Alpha virt. eigenvalues -- 0.88686 0.90085 0.91812 0.95089 0.96423 Alpha virt. eigenvalues -- 0.97446 1.01450 1.02794 1.04143 1.06447 Alpha virt. eigenvalues -- 1.07749 1.08329 1.11897 1.12990 1.14145 Alpha virt. eigenvalues -- 1.14358 1.17484 1.18259 1.18909 1.20170 Alpha virt. eigenvalues -- 1.20643 1.22116 1.23241 1.24210 1.26822 Alpha virt. eigenvalues -- 1.28282 1.29601 1.30498 1.31313 1.32480 Alpha virt. eigenvalues -- 1.32815 1.33622 1.34537 1.35099 1.36829 Alpha virt. eigenvalues -- 1.40277 1.41767 1.43650 1.46991 1.48211 Alpha virt. eigenvalues -- 1.50233 1.51454 1.51876 1.54434 1.56234 Alpha virt. eigenvalues -- 1.58824 1.60363 1.61484 1.65565 1.67640 Alpha virt. eigenvalues -- 1.70905 1.75828 1.77493 1.77899 1.78829 Alpha virt. eigenvalues -- 1.85484 1.88248 1.91250 1.92605 1.93952 Alpha virt. eigenvalues -- 1.99590 2.07529 2.09736 2.15054 2.18462 Alpha virt. eigenvalues -- 2.21228 2.23267 2.23399 2.27626 2.29035 Alpha virt. eigenvalues -- 2.29855 2.30807 2.31754 2.32640 2.33424 Alpha virt. eigenvalues -- 2.34246 2.37421 2.38395 2.38757 2.40022 Alpha virt. eigenvalues -- 2.40610 2.41971 2.43789 2.45336 2.48675 Alpha virt. eigenvalues -- 2.49684 2.54024 2.56522 2.57224 2.58750 Alpha virt. eigenvalues -- 2.60808 2.63898 2.64845 2.66134 2.66169 Alpha virt. eigenvalues -- 2.67165 2.67786 2.72433 2.72978 2.73959 Alpha virt. eigenvalues -- 2.74957 2.76677 2.76723 2.79922 2.81542 Alpha virt. eigenvalues -- 2.83276 2.83563 2.83961 2.88032 2.88514 Alpha virt. eigenvalues -- 2.91419 2.92148 2.96728 2.98948 3.01047 Alpha virt. eigenvalues -- 3.07842 3.09969 3.10606 3.10925 3.11628 Alpha virt. eigenvalues -- 3.13569 3.14420 3.16816 3.19185 3.20284 Alpha virt. eigenvalues -- 3.22132 3.23727 3.25987 3.27582 3.28797 Alpha virt. eigenvalues -- 3.29108 3.30637 3.31361 3.33653 3.34386 Alpha virt. eigenvalues -- 3.34963 3.37807 3.38604 3.43398 3.44025 Alpha virt. eigenvalues -- 3.46842 3.47535 3.48567 3.50412 3.51624 Alpha virt. eigenvalues -- 3.52571 3.53450 3.56352 3.56586 3.57333 Alpha virt. eigenvalues -- 3.58671 3.60291 3.61554 3.62317 3.63578 Alpha virt. eigenvalues -- 3.64829 3.66841 3.67764 3.70711 3.73115 Alpha virt. eigenvalues -- 3.74376 3.74972 3.75521 3.76397 3.77050 Alpha virt. eigenvalues -- 3.81832 3.84960 3.87441 3.90823 3.92298 Alpha virt. eigenvalues -- 3.93313 3.93815 3.96744 4.00734 4.07218 Alpha virt. eigenvalues -- 4.12094 4.15868 4.22041 4.24190 4.30283 Alpha virt. eigenvalues -- 4.43649 4.53698 4.57578 4.65468 4.78303 Alpha virt. eigenvalues -- 4.81126 5.10037 5.28773 9.78745 9.80550 Alpha virt. eigenvalues -- 23.39687 23.67441 23.87684 23.97230 24.00455 Alpha virt. eigenvalues -- 24.03111 24.06862 24.11970 24.14619 24.20383 Alpha virt. eigenvalues -- 25.90612 26.00358 26.07115 26.11209 26.85447 Alpha virt. eigenvalues -- 27.27703 215.79498 215.80838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.619311 -0.444895 -3.466742 -1.003812 0.046202 -0.039683 2 C -0.444895 7.280100 -0.684256 0.058496 -0.000915 0.010179 3 C -3.466742 -0.684256 9.409536 0.250529 -0.062241 -0.029004 4 C -1.003812 0.058496 0.250529 6.150934 0.399805 0.425220 5 H 0.046202 -0.000915 -0.062241 0.399805 0.533021 -0.033781 6 H -0.039683 0.010179 -0.029004 0.425220 -0.033781 0.564613 7 H 0.035183 0.004483 -0.097073 0.371716 -0.026080 -0.026999 8 H 0.071486 -0.034611 0.305087 -0.070247 -0.002356 -0.002458 9 Cl 0.630685 -0.296590 -0.207716 -0.073215 0.001762 -0.001056 10 Cl -0.044150 -0.408224 -0.028535 0.038414 0.001819 -0.001533 11 H 0.470920 0.016598 -0.121960 -0.010516 -0.000014 0.000393 12 C -3.674444 0.400599 0.176101 0.317306 -0.011425 0.002065 13 C 0.113381 0.686520 -0.985235 -0.019214 0.002862 0.000239 14 C -0.247185 0.107396 -0.436638 -0.037509 0.000554 -0.000043 15 C -0.112554 -0.011190 0.119574 0.016085 -0.000102 -0.000063 16 C 0.770533 -0.050079 -0.288064 -0.153081 -0.000119 -0.000823 17 C -0.082443 -0.730288 1.664594 -0.028851 -0.001698 -0.005120 18 H 0.029780 0.005768 -0.039508 0.000426 0.000075 0.000032 19 H -0.009691 -0.000114 0.002489 0.000008 -0.000000 0.000000 20 H 0.000544 -0.000025 0.000114 -0.000008 -0.000000 -0.000000 21 H 0.000755 -0.000129 0.000679 0.000025 0.000000 0.000000 22 H 0.012345 0.000968 -0.006512 0.000125 0.000003 0.000001 7 8 9 10 11 12 1 C 0.035183 0.071486 0.630685 -0.044150 0.470920 -3.674444 2 C 0.004483 -0.034611 -0.296590 -0.408224 0.016598 0.400599 3 C -0.097073 0.305087 -0.207716 -0.028535 -0.121960 0.176101 4 C 0.371716 -0.070247 -0.073215 0.038414 -0.010516 0.317306 5 H -0.026080 -0.002356 0.001762 0.001819 -0.000014 -0.011425 6 H -0.026999 -0.002458 -0.001056 -0.001533 0.000393 0.002065 7 H 0.556556 0.007522 0.000185 0.002688 0.009390 0.031249 8 H 0.007522 0.598780 0.018640 0.006449 0.009143 -0.024296 9 Cl 0.000185 0.018640 17.111765 0.135102 -0.003588 -0.438063 10 Cl 0.002688 0.006449 0.135102 17.348119 0.005390 0.152655 11 H 0.009390 0.009143 -0.003588 0.005390 0.577989 -0.091885 12 C 0.031249 -0.024296 -0.438063 0.152655 -0.091885 11.681845 13 C 0.011548 0.000951 -0.064846 -0.012360 0.070154 -0.644127 14 C 0.001722 0.004165 -0.037253 0.018644 0.017813 0.737139 15 C -0.000110 -0.001538 0.003186 -0.005076 0.001397 -0.977665 16 C 0.000522 0.015248 0.024731 0.006362 -0.007699 -0.285970 17 C -0.007792 0.007455 0.268270 -0.020330 -0.034717 -2.550574 18 H 0.000038 0.004785 0.001666 -0.000546 -0.000093 -0.053001 19 H 0.000000 0.000046 -0.000374 0.000033 0.000029 0.039085 20 H 0.000000 -0.000001 -0.000028 -0.000001 -0.000004 -0.003447 21 H 0.000000 0.000000 0.000025 0.000048 -0.000047 0.015619 22 H 0.000019 0.000123 -0.000505 0.000376 0.008024 -0.118917 13 14 15 16 17 18 1 C 0.113381 -0.247185 -0.112554 0.770533 -0.082443 0.029780 2 C 0.686520 0.107396 -0.011190 -0.050079 -0.730288 0.005768 3 C -0.985235 -0.436638 0.119574 -0.288064 1.664594 -0.039508 4 C -0.019214 -0.037509 0.016085 -0.153081 -0.028851 0.000426 5 H 0.002862 0.000554 -0.000102 -0.000119 -0.001698 0.000075 6 H 0.000239 -0.000043 -0.000063 -0.000823 -0.005120 0.000032 7 H 0.011548 0.001722 -0.000110 0.000522 -0.007792 0.000038 8 H 0.000951 0.004165 -0.001538 0.015248 0.007455 0.004785 9 Cl -0.064846 -0.037253 0.003186 0.024731 0.268270 0.001666 10 Cl -0.012360 0.018644 -0.005076 0.006362 -0.020330 -0.000546 11 H 0.070154 0.017813 0.001397 -0.007699 -0.034717 -0.000093 12 C -0.644127 0.737139 -0.977665 -0.285970 -2.550574 -0.053001 13 C 9.297100 -0.266143 0.376835 -1.151518 -1.530470 0.057932 14 C -0.266143 6.676079 0.145000 0.798976 -1.540772 -0.009072 15 C 0.376835 0.145000 5.437576 -0.070725 0.769150 0.024075 16 C -1.151518 0.798976 -0.070725 8.130965 -1.573594 -0.110553 17 C -1.530470 -1.540772 0.769150 -1.573594 11.303451 0.422006 18 H 0.057932 -0.009072 0.024075 -0.110553 0.422006 0.589672 19 H -0.008729 0.023159 -0.075607 0.397704 -0.030914 -0.006461 20 H 0.029526 -0.072266 0.432000 -0.076580 0.027501 -0.000431 21 H -0.025004 0.396947 -0.063579 0.015323 -0.003599 0.000107 22 H 0.466282 -0.029665 0.027829 -0.008370 -0.015874 -0.000446 19 20 21 22 1 C -0.009691 0.000544 0.000755 0.012345 2 C -0.000114 -0.000025 -0.000129 0.000968 3 C 0.002489 0.000114 0.000679 -0.006512 4 C 0.000008 -0.000008 0.000025 0.000125 5 H -0.000000 -0.000000 0.000000 0.000003 6 H 0.000000 -0.000000 0.000000 0.000001 7 H 0.000000 0.000000 0.000000 0.000019 8 H 0.000046 -0.000001 0.000000 0.000123 9 Cl -0.000374 -0.000028 0.000025 -0.000505 10 Cl 0.000033 -0.000001 0.000048 0.000376 11 H 0.000029 -0.000004 -0.000047 0.008024 12 C 0.039085 -0.003447 0.015619 -0.118917 13 C -0.008729 0.029526 -0.025004 0.466282 14 C 0.023159 -0.072266 0.396947 -0.029665 15 C -0.075607 0.432000 -0.063579 0.027829 16 C 0.397704 -0.076580 0.015323 -0.008370 17 C -0.030914 0.027501 -0.003599 -0.015874 18 H -0.006461 -0.000431 0.000107 -0.000446 19 H 0.587655 -0.005594 -0.000411 0.000098 20 H -0.005594 0.586226 -0.005605 -0.000408 21 H -0.000411 -0.005605 0.587236 -0.006292 22 H 0.000098 -0.000408 -0.006292 0.582152 Mulliken charges: 1 1 C -0.675524 2 C 0.090209 3 C 0.524781 4 C -0.632636 5 H 0.152627 6 H 0.137819 7 H 0.125231 8 H 0.085627 9 Cl -0.072782 10 Cl -0.195342 11 H 0.083281 12 C 1.320149 13 C -0.405682 14 C -0.251050 15 C -0.034499 16 C -0.383190 17 C -0.305391 18 H 0.083751 19 H 0.087588 20 H 0.088488 21 H 0.087900 22 H 0.088644 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.592243 2 C 0.090209 3 C 0.610409 4 C -0.216959 9 Cl -0.072782 10 Cl -0.195342 12 C 1.320149 13 C -0.317038 14 C -0.163150 15 C 0.053989 16 C -0.295602 17 C -0.221640 APT charges: 1 1 C 0.076245 2 C 0.651963 3 C -0.114901 4 C 0.060378 5 H 0.011634 6 H -0.023540 7 H -0.001086 8 H 0.031012 9 Cl -0.283188 10 Cl -0.385099 11 H 0.017004 12 C -0.036831 13 C -0.018861 14 C -0.037061 15 C -0.045479 16 C -0.040398 17 C -0.033933 18 H 0.042325 19 H 0.028325 20 H 0.034913 21 H 0.028273 22 H 0.038305 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093249 2 C 0.651963 3 C -0.083890 4 C 0.047386 9 Cl -0.283188 10 Cl -0.385099 12 C -0.036831 13 C 0.019444 14 C -0.008788 15 C -0.010566 16 C -0.012073 17 C 0.008392 Electronic spatial extent (au): = 2962.5778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9825 Y= 1.5484 Z= 0.0622 Tot= 2.5163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.3962 YY= -87.1302 ZZ= -80.7440 XY= 6.3056 XZ= 0.3245 YZ= -0.3016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3061 YY= -3.0401 ZZ= 3.3461 XY= 6.3056 XZ= 0.3245 YZ= -0.3016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.6591 YYY= -8.6372 ZZZ= 6.1508 XYY= 14.9958 XXY= -13.6186 XXZ= 2.1984 XZZ= -5.9998 YZZ= -0.0563 YYZ= -2.5702 XYZ= -1.0190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2531.5697 YYYY= -870.7581 ZZZZ= -567.9931 XXXY= 64.9130 XXXZ= 13.7129 YYYX= 5.2914 YYYZ= 2.4811 ZZZX= 18.8015 ZZZY= -0.7108 XXYY= -593.0862 XXZZ= -505.3279 YYZZ= -244.6148 XXYZ= -5.1554 YYXZ= 3.6921 ZZXY= 4.4379 N-N= 8.281275682212D+02 E-N=-4.741638661604D+03 KE= 1.303626145927D+03 Exact polarizability: 230.829 6.677 140.267 -1.530 0.803 144.069 Approx polarizability: 376.350 5.469 234.169 -9.082 9.208 267.180 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 --- -146.1352 -3.4740 -2.1080 -0.0036 -0.0019 -0.0018 Low frequencies --- 5.2412 25.1946 35.5888 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.7530046 42.6798841 16.0181021 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 -- -146.1352 25.1848 35.5845 Red. masses -- 7.7560 11.9068 4.7141 Frc consts -- 0.0976 0.0044 0.0035 IR Inten -- 33.3531 0.0650 0.0993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.22 -0.02 -0.04 -0.08 0.06 -0.04 -0.04 0.05 2 6 0.21 -0.33 -0.04 -0.04 -0.03 -0.08 0.04 0.01 -0.03 3 6 -0.21 0.46 -0.03 -0.03 -0.02 0.08 -0.03 -0.01 0.07 4 6 -0.05 0.19 0.00 -0.02 -0.06 0.14 -0.05 0.01 0.11 5 1 -0.08 -0.07 0.14 -0.02 -0.02 0.11 -0.04 0.05 0.09 6 1 0.25 0.19 -0.16 -0.00 -0.03 0.22 -0.07 0.02 0.15 7 1 -0.14 0.27 0.02 -0.01 -0.14 0.15 -0.05 -0.03 0.11 8 1 -0.14 0.35 -0.02 -0.04 0.07 0.06 -0.02 0.02 0.06 9 17 0.03 -0.12 0.04 -0.11 -0.10 0.26 0.09 -0.02 -0.07 10 17 0.02 -0.13 0.00 0.34 0.11 -0.17 0.09 -0.03 -0.06 11 1 -0.07 0.20 -0.01 -0.04 -0.18 0.08 -0.06 -0.04 0.06 12 6 -0.03 0.08 -0.01 -0.06 -0.03 -0.01 -0.04 -0.02 0.03 13 6 0.00 0.03 -0.02 -0.08 -0.13 -0.05 -0.15 0.18 0.03 14 6 0.02 -0.02 -0.01 -0.10 -0.07 -0.12 -0.18 0.24 0.02 15 6 0.02 -0.04 0.00 -0.10 0.09 -0.15 -0.09 0.08 0.01 16 6 -0.00 -0.01 0.00 -0.08 0.19 -0.11 0.02 -0.14 0.02 17 6 -0.03 0.05 -0.00 -0.06 0.13 -0.04 0.04 -0.19 0.03 18 1 -0.05 0.08 -0.01 -0.04 0.20 -0.01 0.13 -0.37 0.03 19 1 0.00 -0.02 0.00 -0.08 0.31 -0.14 0.09 -0.27 0.01 20 1 0.03 -0.07 0.01 -0.12 0.14 -0.20 -0.11 0.12 -0.00 21 1 0.04 -0.05 0.00 -0.12 -0.15 -0.15 -0.26 0.42 0.01 22 1 -0.01 0.05 -0.02 -0.08 -0.25 -0.02 -0.22 0.31 0.03 4 5 6 A A A Frequencies -- 62.0792 119.1214 142.6225 Red. masses -- 7.1776 7.3325 4.5278 Frc consts -- 0.0163 0.0613 0.0543 IR Inten -- 0.1251 0.9843 1.5680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 -0.03 0.04 -0.01 0.02 -0.10 0.16 -0.01 2 6 0.10 0.00 0.04 -0.09 -0.06 -0.16 -0.02 0.04 0.04 3 6 -0.05 -0.07 -0.05 0.02 0.11 0.05 0.01 -0.10 0.02 4 6 -0.09 -0.02 -0.09 0.13 -0.09 0.24 0.08 -0.20 0.01 5 1 -0.09 0.03 -0.12 0.08 -0.08 0.16 0.03 -0.24 -0.04 6 1 -0.15 -0.02 -0.08 0.28 0.02 0.47 0.15 -0.16 0.08 7 1 -0.05 -0.01 -0.10 0.13 -0.37 0.26 0.14 -0.28 0.00 8 1 -0.07 -0.10 -0.04 0.02 0.31 0.01 0.04 -0.16 0.03 9 17 0.26 -0.10 -0.07 0.03 -0.22 -0.05 0.07 -0.01 -0.03 10 17 -0.00 0.03 0.08 -0.17 0.23 -0.08 0.06 -0.03 -0.00 11 1 0.00 -0.11 -0.03 0.08 -0.18 0.05 -0.13 0.24 -0.02 12 6 -0.05 -0.06 -0.00 0.02 0.03 0.01 -0.13 0.22 -0.00 13 6 0.01 -0.13 0.01 0.03 0.03 0.02 -0.10 0.16 0.00 14 6 -0.05 -0.00 0.03 0.04 0.01 0.03 -0.00 -0.06 0.01 15 6 -0.16 0.19 0.05 0.05 -0.01 0.03 0.05 -0.19 0.01 16 6 -0.21 0.25 0.03 0.04 -0.02 0.03 -0.03 -0.03 0.01 17 6 -0.15 0.12 0.01 0.03 0.01 0.01 -0.13 0.18 0.00 18 1 -0.19 0.18 0.00 0.03 -0.02 0.01 -0.18 0.28 -0.00 19 1 -0.29 0.40 0.04 0.04 -0.04 0.03 -0.02 -0.09 0.01 20 1 -0.21 0.30 0.07 0.06 -0.04 0.04 0.14 -0.40 0.02 21 1 -0.01 -0.05 0.04 0.05 0.02 0.03 0.04 -0.15 0.01 22 1 0.09 -0.26 0.00 0.04 0.04 0.01 -0.13 0.23 -0.00 7 8 9 A A A Frequencies -- 153.1972 175.0184 228.3904 Red. masses -- 3.6632 1.1021 3.1751 Frc consts -- 0.0507 0.0199 0.0976 IR Inten -- 0.3698 0.3722 8.7636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.17 0.01 -0.01 -0.01 0.01 0.00 -0.03 2 6 0.06 -0.01 0.01 0.03 -0.01 0.00 -0.13 0.08 0.04 3 6 0.08 0.02 -0.06 -0.03 0.04 -0.02 0.08 -0.10 -0.00 4 6 0.06 -0.01 0.22 0.01 -0.02 -0.02 -0.14 0.21 0.07 5 1 0.18 -0.02 0.39 -0.16 0.25 -0.46 -0.03 0.58 -0.03 6 1 0.18 0.01 0.21 -0.12 0.15 0.51 -0.50 0.21 0.26 7 1 -0.17 -0.06 0.28 0.34 -0.50 -0.07 -0.12 0.13 0.07 8 1 0.22 0.07 -0.11 -0.06 0.09 -0.02 0.14 -0.12 -0.01 9 17 -0.01 0.07 0.01 -0.00 0.02 0.01 0.02 -0.11 0.03 10 17 0.03 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.07 -0.03 11 1 -0.09 -0.04 -0.15 0.03 -0.07 -0.00 -0.04 0.09 -0.04 12 6 -0.02 -0.03 -0.16 -0.00 -0.00 -0.01 0.01 0.05 -0.04 13 6 0.08 0.00 -0.10 0.00 -0.00 -0.01 0.04 0.08 -0.02 14 6 0.07 0.02 0.05 -0.00 0.00 -0.00 0.07 0.03 0.01 15 6 -0.05 0.01 0.11 -0.01 -0.00 0.00 0.07 -0.02 0.02 16 6 -0.15 -0.05 0.04 -0.01 -0.01 -0.00 0.01 0.02 -0.00 17 6 -0.13 -0.07 -0.10 -0.01 -0.01 -0.01 -0.01 0.06 -0.04 18 1 -0.20 -0.12 -0.16 -0.01 -0.02 -0.01 -0.03 0.09 -0.05 19 1 -0.25 -0.07 0.09 -0.01 -0.02 0.00 -0.01 0.00 0.01 20 1 -0.07 0.03 0.21 -0.01 0.00 0.01 0.09 -0.09 0.04 21 1 0.15 0.06 0.11 0.00 0.01 0.00 0.09 0.02 0.02 22 1 0.17 0.03 -0.15 0.01 -0.00 -0.01 0.06 0.11 -0.04 10 11 12 A A A Frequencies -- 290.7362 316.0484 320.5710 Red. masses -- 6.2371 2.7291 13.2445 Frc consts -- 0.3106 0.1606 0.8019 IR Inten -- 8.0509 1.7468 9.0466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.17 0.01 -0.11 0.24 -0.02 -0.04 0.07 -0.03 2 6 -0.31 0.31 0.12 0.03 -0.08 0.01 0.38 -0.06 -0.26 3 6 -0.04 0.18 0.02 0.04 -0.10 0.04 0.06 -0.21 -0.00 4 6 0.14 -0.05 -0.05 -0.02 -0.01 0.03 -0.05 -0.04 0.04 5 1 -0.00 -0.31 -0.07 -0.02 0.13 -0.07 0.05 0.11 0.08 6 1 0.38 -0.03 -0.10 -0.13 0.02 0.16 -0.19 -0.05 0.09 7 1 0.22 -0.08 -0.07 0.05 -0.10 0.02 -0.12 -0.04 0.06 8 1 -0.09 0.23 0.02 0.18 -0.37 0.06 0.18 -0.40 0.01 9 17 0.11 -0.02 0.09 -0.04 -0.02 -0.05 0.16 0.15 0.28 10 17 -0.03 -0.10 -0.09 0.03 0.04 0.02 -0.26 -0.06 -0.26 11 1 -0.11 0.16 0.02 -0.28 0.63 -0.06 -0.10 0.34 -0.07 12 6 0.00 -0.01 -0.03 -0.00 0.01 0.01 -0.01 -0.00 0.06 13 6 0.06 -0.11 -0.03 0.04 -0.08 0.01 -0.04 -0.02 0.05 14 6 0.02 -0.04 -0.00 0.03 -0.05 0.00 -0.03 -0.03 0.00 15 6 -0.07 0.11 0.01 -0.04 0.11 -0.00 -0.01 0.01 -0.02 16 6 -0.02 -0.03 0.00 0.02 -0.00 -0.00 0.02 0.02 0.00 17 6 0.03 -0.13 -0.02 0.06 -0.10 0.01 0.02 -0.00 0.05 18 1 0.05 -0.24 -0.04 0.09 -0.13 0.02 0.04 0.05 0.08 19 1 -0.03 -0.04 0.01 0.02 0.02 -0.00 0.04 0.06 -0.01 20 1 -0.14 0.26 0.03 -0.10 0.27 -0.01 -0.02 0.04 -0.05 21 1 0.05 -0.05 0.01 0.03 -0.09 -0.00 -0.06 -0.05 -0.02 22 1 0.09 -0.16 -0.04 0.05 -0.12 0.02 -0.07 -0.02 0.07 13 14 15 A A A Frequencies -- 365.3564 411.4732 421.4675 Red. masses -- 3.7418 2.8422 3.8722 Frc consts -- 0.2943 0.2835 0.4053 IR Inten -- 2.2972 0.0556 2.7289 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.08 0.01 -0.03 0.00 -0.08 -0.04 0.21 2 6 0.05 -0.04 -0.02 0.00 0.00 -0.00 0.04 -0.04 -0.02 3 6 0.22 0.02 0.18 -0.01 0.01 -0.00 -0.11 -0.04 0.25 4 6 0.21 0.17 -0.10 -0.01 -0.00 -0.00 -0.09 -0.07 -0.04 5 1 0.11 0.21 -0.29 -0.01 -0.02 0.00 -0.22 -0.18 -0.15 6 1 -0.01 0.10 -0.19 0.01 -0.00 -0.01 -0.14 -0.13 -0.16 7 1 0.49 0.34 -0.18 -0.01 -0.00 -0.00 0.12 0.09 -0.10 8 1 0.21 -0.03 0.19 -0.03 0.05 -0.01 -0.25 -0.05 0.29 9 17 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 10 17 -0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.01 11 1 -0.09 0.02 0.13 0.01 -0.04 0.01 -0.24 -0.16 0.28 12 6 0.01 -0.01 -0.03 0.00 -0.00 0.00 -0.02 0.01 -0.15 13 6 -0.07 -0.01 -0.06 -0.09 0.20 0.00 0.10 0.04 -0.12 14 6 -0.08 -0.03 -0.02 0.08 -0.18 -0.00 0.13 0.06 0.02 15 6 -0.12 -0.08 0.02 0.01 -0.01 -0.00 0.09 0.05 0.06 16 6 -0.12 -0.03 0.03 -0.08 0.19 -0.00 -0.01 -0.01 -0.03 17 6 -0.09 -0.03 -0.00 0.08 -0.18 -0.00 -0.00 -0.00 -0.17 18 1 -0.14 -0.05 -0.04 0.20 -0.43 -0.01 -0.05 -0.03 -0.21 19 1 -0.12 -0.01 0.02 -0.17 0.40 0.00 -0.11 -0.08 0.04 20 1 -0.11 -0.10 0.03 0.02 -0.04 -0.00 0.08 0.06 0.13 21 1 -0.03 -0.02 0.02 0.18 -0.39 -0.00 0.19 0.08 0.06 22 1 -0.11 -0.00 -0.04 -0.19 0.43 0.00 0.23 0.08 -0.19 16 17 18 A A A Frequencies -- 505.0094 619.3867 630.2640 Red. masses -- 2.7035 7.0159 7.2942 Frc consts -- 0.4062 1.5858 1.7072 IR Inten -- 2.0367 156.2142 131.8647 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.01 0.21 0.06 0.12 -0.12 -0.16 -0.14 2 6 0.03 -0.00 -0.04 -0.10 -0.25 0.37 0.03 -0.17 0.49 3 6 0.02 -0.03 -0.02 -0.04 -0.01 -0.05 0.03 0.04 0.02 4 6 -0.01 0.01 -0.00 -0.12 -0.07 0.02 0.09 0.06 -0.01 5 1 0.04 0.08 0.03 -0.02 0.02 0.11 -0.00 -0.00 -0.12 6 1 -0.10 -0.01 -0.04 -0.11 -0.03 0.12 0.09 0.05 -0.05 7 1 -0.05 0.08 0.00 -0.30 -0.16 0.07 0.25 0.12 -0.06 8 1 -0.08 0.18 -0.03 -0.14 -0.19 0.02 0.31 -0.09 -0.03 9 17 -0.00 -0.00 0.00 0.04 0.05 -0.01 0.00 0.02 -0.02 10 17 0.00 -0.01 0.01 -0.02 0.05 -0.11 -0.02 0.05 -0.14 11 1 0.20 -0.34 0.04 0.28 0.12 0.08 -0.18 -0.18 -0.11 12 6 -0.11 0.26 0.00 0.20 0.09 -0.01 -0.19 -0.06 -0.00 13 6 -0.01 0.01 -0.01 0.05 0.03 -0.19 -0.07 0.00 0.15 14 6 0.04 -0.12 -0.01 0.03 0.01 -0.17 -0.03 -0.05 0.16 15 6 -0.09 0.15 -0.00 -0.21 -0.09 -0.00 0.16 0.12 0.01 16 6 0.04 -0.11 0.01 -0.05 -0.03 0.12 0.08 -0.00 -0.09 17 6 -0.01 0.00 0.01 -0.01 -0.00 0.11 0.01 0.04 -0.10 18 1 0.11 -0.29 -0.01 -0.18 -0.08 -0.01 0.19 0.05 0.01 19 1 0.18 -0.40 -0.00 0.10 0.04 0.03 -0.01 -0.15 -0.01 20 1 -0.13 0.24 -0.00 -0.21 -0.08 0.05 0.17 0.12 -0.06 21 1 0.18 -0.40 -0.00 0.22 0.08 -0.04 -0.15 -0.20 0.05 22 1 0.09 -0.25 -0.00 -0.09 -0.03 -0.11 0.07 0.03 0.08 19 20 21 A A A Frequencies -- 634.6970 671.5594 697.6634 Red. masses -- 6.3893 11.2533 1.7788 Frc consts -- 1.5165 2.9902 0.5101 IR Inten -- 0.1469 171.6022 43.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.04 0.02 0.05 0.01 -0.01 0.00 2 6 0.00 0.01 -0.02 0.59 0.53 0.30 0.01 0.03 -0.00 3 6 -0.00 -0.00 -0.04 -0.05 0.03 -0.03 -0.01 0.01 -0.00 4 6 -0.01 -0.01 -0.00 -0.04 -0.05 -0.00 -0.00 0.00 0.00 5 1 0.02 0.01 0.03 -0.04 -0.13 0.06 -0.01 -0.02 0.00 6 1 0.00 0.00 0.03 0.13 -0.00 0.04 0.04 0.01 0.01 7 1 -0.07 -0.04 0.02 -0.11 -0.14 0.03 -0.00 -0.02 0.00 8 1 -0.01 -0.00 -0.04 -0.10 -0.09 0.01 0.01 -0.06 0.01 9 17 -0.00 -0.00 0.00 -0.16 -0.16 -0.04 -0.01 -0.01 -0.00 10 17 0.00 -0.00 0.01 -0.03 -0.01 -0.06 -0.00 -0.00 0.00 11 1 0.01 0.02 -0.01 0.05 0.06 0.03 -0.01 0.02 0.00 12 6 0.03 0.02 -0.14 0.06 0.03 0.00 0.05 -0.09 -0.00 13 6 -0.20 -0.10 -0.24 0.03 -0.01 -0.06 -0.03 0.07 -0.01 14 6 -0.24 -0.11 0.21 0.01 0.03 -0.06 0.06 -0.13 -0.00 15 6 -0.03 -0.02 0.14 -0.06 -0.04 -0.00 -0.04 0.07 0.00 16 6 0.22 0.10 0.27 -0.03 0.02 0.04 0.06 -0.13 0.00 17 6 0.23 0.10 -0.18 -0.01 -0.00 0.04 -0.03 0.06 0.00 18 1 0.06 0.02 -0.28 0.00 -0.18 -0.00 -0.21 0.46 0.01 19 1 0.11 0.07 0.33 0.07 -0.06 0.00 -0.06 0.14 0.00 20 1 -0.02 -0.01 -0.28 -0.01 -0.16 0.02 -0.25 0.54 0.00 21 1 -0.10 -0.02 0.31 0.09 0.01 -0.02 -0.05 0.13 0.00 22 1 -0.09 -0.04 -0.30 0.01 -0.10 -0.03 -0.21 0.46 -0.00 22 23 24 A A A Frequencies -- 760.9536 840.1207 842.8567 Red. masses -- 1.6476 3.2208 1.3198 Frc consts -- 0.5621 1.3394 0.5524 IR Inten -- 33.5070 0.3657 0.9696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.00 0.20 0.09 0.17 -0.01 0.07 0.00 2 6 0.02 -0.01 0.03 -0.00 0.00 0.01 0.00 -0.01 0.01 3 6 0.02 -0.03 -0.01 0.00 -0.00 -0.08 0.02 -0.02 -0.00 4 6 0.01 -0.01 -0.00 0.00 0.00 -0.04 0.00 -0.01 -0.00 5 1 0.05 0.07 0.00 0.21 0.12 0.20 0.04 0.06 0.01 6 1 -0.10 -0.03 -0.02 0.11 0.10 0.18 -0.09 -0.03 -0.01 7 1 -0.02 0.06 0.00 -0.35 -0.22 0.07 -0.03 0.03 0.00 8 1 -0.09 0.19 -0.03 -0.24 -0.17 0.02 -0.09 0.16 -0.02 9 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 17 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 0.14 -0.29 0.03 0.26 0.26 0.11 0.09 -0.17 0.03 12 6 -0.07 0.14 0.00 0.03 0.01 0.01 0.02 -0.04 0.00 13 6 0.03 -0.09 0.01 -0.05 -0.01 0.08 0.03 -0.07 0.01 14 6 -0.01 0.00 0.01 -0.08 -0.03 0.14 0.02 -0.06 0.01 15 6 0.05 -0.10 -0.00 0.09 0.04 0.02 -0.00 0.02 0.00 16 6 -0.01 0.01 -0.01 -0.10 -0.05 -0.17 -0.03 0.05 -0.01 17 6 0.03 -0.08 -0.01 -0.04 -0.03 -0.17 -0.04 0.07 -0.01 18 1 -0.04 0.08 -0.00 -0.08 0.04 -0.19 0.18 -0.41 -0.02 19 1 -0.22 0.46 -0.00 -0.33 -0.09 -0.06 0.18 -0.45 -0.01 20 1 -0.17 0.41 0.00 0.09 0.03 0.05 0.04 -0.08 0.00 21 1 -0.24 0.48 0.00 -0.18 -0.16 0.05 -0.17 0.33 0.00 22 1 -0.06 0.12 0.01 0.01 -0.06 0.07 -0.23 0.50 0.01 25 26 27 A A A Frequencies -- 862.9215 930.4105 954.7173 Red. masses -- 1.4620 1.4744 1.8827 Frc consts -- 0.6414 0.7520 1.0111 IR Inten -- 3.4047 1.0990 13.3358 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.13 0.02 -0.00 0.04 -0.01 -0.10 0.00 0.06 2 6 -0.02 0.01 -0.03 0.00 -0.00 0.01 -0.00 -0.02 0.00 3 6 -0.03 0.05 0.00 0.02 -0.00 0.01 -0.07 -0.09 -0.04 4 6 -0.01 0.04 -0.00 -0.01 -0.03 0.01 0.13 0.11 -0.08 5 1 -0.09 -0.15 0.01 -0.02 0.03 -0.03 0.39 0.19 0.26 6 1 0.24 0.10 0.05 -0.13 -0.07 -0.05 0.33 0.25 0.24 7 1 0.02 -0.12 0.00 0.02 0.06 -0.01 -0.28 -0.20 0.06 8 1 0.21 -0.46 0.05 -0.05 0.23 -0.03 -0.36 -0.20 0.05 9 17 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 10 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.20 0.48 -0.06 0.01 0.01 -0.01 -0.09 -0.25 0.12 12 6 -0.04 0.07 0.00 0.04 -0.08 -0.00 -0.04 -0.04 0.00 13 6 0.01 -0.02 -0.01 -0.04 0.09 0.01 -0.01 0.02 -0.04 14 6 0.02 -0.03 -0.01 -0.01 -0.01 0.01 0.04 0.02 -0.05 15 6 0.02 -0.05 0.00 0.04 -0.09 -0.00 0.02 -0.01 0.00 16 6 -0.01 0.03 0.01 0.00 -0.01 -0.01 0.03 0.02 0.05 17 6 -0.01 0.04 0.00 -0.04 0.09 -0.00 -0.01 0.01 0.03 18 1 0.15 -0.32 -0.00 0.21 -0.47 -0.02 0.02 -0.09 0.03 19 1 0.04 -0.08 0.00 -0.03 0.05 -0.00 0.07 -0.00 0.03 20 1 -0.10 0.22 0.01 -0.23 0.51 -0.00 -0.03 0.11 0.02 21 1 -0.13 0.32 -0.00 -0.02 -0.00 0.00 0.09 0.02 -0.03 22 1 -0.02 0.05 -0.01 0.22 -0.49 0.01 0.04 -0.09 -0.05 28 29 30 A A A Frequencies -- 978.2162 995.7578 1005.4873 Red. masses -- 1.3758 1.2659 1.1952 Frc consts -- 0.7757 0.7396 0.7119 IR Inten -- 0.0133 7.0996 19.9832 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.04 -0.01 0.02 -0.06 0.01 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 3 6 -0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.02 -0.01 4 6 -0.00 0.00 -0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 5 1 -0.01 -0.02 0.00 -0.09 -0.10 -0.02 0.13 0.15 0.02 6 1 0.03 0.01 0.01 0.09 0.03 0.00 -0.16 -0.06 -0.02 7 1 -0.00 -0.02 -0.00 0.02 -0.04 -0.01 -0.01 0.08 0.01 8 1 0.03 -0.05 0.01 0.21 -0.31 0.03 -0.30 0.47 -0.04 9 17 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.01 -0.01 0.00 0.17 -0.32 0.03 -0.25 0.51 -0.05 12 6 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 13 6 0.04 -0.08 -0.00 0.01 -0.02 0.01 0.00 -0.03 -0.03 14 6 -0.04 0.09 -0.00 -0.03 0.06 0.01 -0.01 0.04 -0.00 15 6 0.00 -0.00 0.00 0.02 -0.09 -0.00 0.04 -0.02 -0.00 16 6 0.04 -0.09 -0.00 -0.04 0.07 -0.01 -0.01 0.04 0.01 17 6 -0.04 0.08 0.00 0.02 -0.03 -0.01 -0.01 -0.03 0.03 18 1 0.18 -0.41 -0.01 -0.07 0.18 -0.01 -0.09 0.15 0.03 19 1 -0.21 0.48 0.00 0.18 -0.41 -0.01 0.11 -0.22 0.00 20 1 -0.00 0.01 -0.00 -0.21 0.44 0.01 -0.07 0.24 -0.00 21 1 0.22 -0.48 -0.00 0.17 -0.38 0.01 0.11 -0.23 -0.01 22 1 -0.19 0.41 0.00 -0.07 0.15 0.02 -0.09 0.18 -0.03 31 32 33 A A A Frequencies -- 1018.3328 1049.0585 1057.8312 Red. masses -- 5.2827 2.1579 1.4411 Frc consts -- 3.2277 1.3992 0.9501 IR Inten -- 2.7448 0.7340 23.4817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.00 0.02 0.01 0.00 0.00 0.02 -0.01 2 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.02 0.01 3 6 -0.02 -0.04 -0.00 0.01 0.03 -0.00 0.05 -0.12 0.00 4 6 0.03 0.02 -0.01 -0.00 -0.03 0.01 -0.08 0.12 0.02 5 1 0.08 0.05 0.04 0.01 0.04 -0.02 -0.35 -0.45 -0.00 6 1 0.04 0.03 0.02 -0.10 -0.05 -0.02 0.54 0.19 -0.04 7 1 -0.01 -0.01 0.01 -0.01 0.04 0.00 0.20 -0.23 -0.03 8 1 -0.20 0.23 -0.01 0.08 -0.09 0.00 -0.20 0.39 -0.05 9 17 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.13 0.21 -0.03 0.06 -0.02 -0.00 0.02 0.06 -0.03 12 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.01 0.00 13 6 0.15 0.06 0.32 -0.05 -0.02 0.06 -0.01 -0.01 -0.00 14 6 0.03 0.02 -0.07 0.02 0.01 -0.18 -0.01 -0.00 -0.01 15 6 -0.31 -0.14 -0.02 0.14 0.06 0.00 0.02 0.01 0.00 16 6 0.03 0.02 0.07 0.01 0.00 0.18 -0.01 -0.00 0.01 17 6 0.16 0.07 -0.31 -0.05 -0.02 -0.07 -0.01 -0.01 -0.00 18 1 0.04 0.04 -0.39 -0.31 -0.13 -0.24 -0.07 -0.01 -0.03 19 1 0.04 -0.01 0.06 -0.30 -0.14 0.37 -0.04 -0.03 0.03 20 1 -0.33 -0.12 -0.02 0.15 0.07 0.00 0.02 0.02 -0.00 21 1 0.02 -0.03 -0.07 -0.27 -0.12 -0.39 -0.04 -0.02 -0.03 22 1 0.06 0.08 0.38 -0.32 -0.15 0.21 -0.05 -0.02 0.02 34 35 36 A A A Frequencies -- 1099.3653 1127.1896 1185.3711 Red. masses -- 1.7830 1.8954 1.1289 Frc consts -- 1.2697 1.4189 0.9346 IR Inten -- 3.2406 1.8918 0.1230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.00 -0.01 -0.05 -0.00 -0.00 -0.01 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.07 -0.04 -0.06 0.16 0.08 0.09 0.00 0.00 0.00 4 6 0.04 0.02 0.06 -0.09 -0.05 -0.12 -0.00 -0.00 -0.00 5 1 -0.05 0.02 -0.08 0.09 -0.04 0.15 -0.00 -0.00 0.00 6 1 -0.02 -0.04 -0.09 0.03 0.08 0.17 -0.00 0.00 0.00 7 1 0.26 0.18 -0.01 -0.51 -0.37 0.01 -0.01 -0.00 0.00 8 1 0.10 0.01 -0.12 0.07 0.19 0.09 -0.01 -0.01 0.01 9 17 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.22 0.08 -0.06 -0.27 -0.07 0.05 -0.01 -0.01 -0.00 12 6 -0.02 -0.01 0.08 -0.03 -0.01 -0.00 0.00 0.00 -0.00 13 6 -0.08 -0.04 -0.06 -0.05 -0.03 -0.00 0.01 0.01 -0.01 14 6 0.05 0.03 -0.06 0.04 0.02 -0.03 -0.04 -0.02 -0.03 15 6 -0.01 -0.00 0.09 -0.01 -0.00 0.04 -0.00 -0.00 0.07 16 6 -0.04 -0.02 -0.06 -0.02 -0.01 -0.01 0.04 0.02 -0.02 17 6 0.09 0.04 -0.06 0.06 0.02 0.00 -0.01 -0.00 -0.00 18 1 0.35 0.14 0.11 0.29 0.14 0.16 -0.12 -0.05 -0.08 19 1 -0.21 -0.09 0.03 -0.09 -0.04 0.03 0.37 0.17 -0.21 20 1 -0.02 -0.01 0.54 -0.02 -0.01 0.30 -0.02 -0.01 0.66 21 1 0.25 0.11 0.07 0.12 0.05 0.02 -0.41 -0.19 -0.28 22 1 -0.34 -0.16 0.08 -0.24 -0.10 0.10 0.16 0.07 -0.09 37 38 39 A A A Frequencies -- 1206.4341 1236.0762 1313.2195 Red. masses -- 1.1686 2.2073 2.1661 Frc consts -- 1.0021 1.9871 2.2009 IR Inten -- 2.6097 3.6939 9.5016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.05 -0.04 -0.09 -0.13 -0.06 0.04 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.01 -0.00 -0.06 -0.01 0.01 -0.03 -0.02 0.02 4 6 -0.00 0.00 -0.00 0.03 0.01 0.02 0.01 -0.00 -0.07 5 1 0.00 -0.01 0.01 0.01 0.04 -0.02 0.14 0.04 0.10 6 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.04 0.08 0.12 7 1 -0.01 -0.02 -0.00 0.08 0.09 0.01 -0.14 -0.06 -0.02 8 1 0.05 0.05 -0.03 -0.33 -0.19 0.12 0.67 0.35 -0.24 9 17 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 17 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 0.12 0.04 -0.02 -0.48 -0.20 0.07 -0.01 0.03 -0.02 12 6 -0.05 -0.02 0.01 0.22 0.10 -0.08 0.13 0.06 0.16 13 6 0.05 0.02 -0.03 0.01 0.01 0.02 0.08 0.04 -0.07 14 6 -0.03 -0.01 -0.04 -0.04 -0.02 0.05 -0.08 -0.04 -0.02 15 6 -0.01 -0.01 -0.00 0.01 0.00 -0.01 0.00 0.00 0.06 16 6 -0.03 -0.01 0.03 -0.08 -0.04 -0.04 0.03 0.01 -0.07 17 6 0.04 0.02 0.01 0.08 0.04 0.06 -0.03 -0.01 -0.03 18 1 0.40 0.17 0.26 0.15 0.05 0.09 -0.24 -0.10 -0.18 19 1 -0.37 -0.17 0.23 -0.34 -0.15 0.10 -0.24 -0.11 0.08 20 1 -0.01 -0.00 -0.06 0.00 -0.00 0.10 0.01 0.01 -0.12 21 1 -0.31 -0.14 -0.23 -0.34 -0.15 -0.14 -0.01 -0.00 0.04 22 1 0.46 0.21 -0.26 -0.23 -0.11 0.18 0.02 0.00 -0.03 40 41 42 A A A Frequencies -- 1326.0950 1356.1581 1371.9826 Red. masses -- 1.8061 2.0580 1.3129 Frc consts -- 1.8713 2.2301 1.4560 IR Inten -- 4.2912 1.6625 2.8118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.15 -0.05 -0.03 -0.03 -0.02 -0.01 -0.00 2 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.01 -0.02 -0.12 -0.04 -0.01 0.08 -0.06 -0.02 0.07 4 6 -0.02 -0.01 0.00 0.01 -0.00 -0.04 0.01 -0.00 -0.03 5 1 0.00 0.05 -0.02 0.10 -0.00 0.10 0.10 0.02 0.10 6 1 0.08 0.00 -0.05 0.01 0.06 0.13 0.04 0.06 0.13 7 1 0.04 0.00 -0.02 -0.06 0.00 -0.02 -0.00 0.04 -0.03 8 1 0.60 0.25 -0.34 0.14 0.11 0.01 0.14 0.11 -0.01 9 17 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 17 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 1 -0.42 -0.12 0.31 0.52 0.20 -0.25 0.47 0.18 -0.20 12 6 -0.00 -0.00 -0.12 0.04 0.01 -0.04 0.01 0.00 -0.09 13 6 -0.04 -0.02 0.04 -0.11 -0.05 0.04 0.04 0.02 -0.01 14 6 0.06 0.03 0.04 0.07 0.03 0.05 0.02 0.01 0.03 15 6 -0.00 0.00 -0.06 0.01 0.00 -0.14 0.00 0.00 0.04 16 6 -0.05 -0.02 0.05 -0.09 -0.04 0.03 -0.03 -0.01 0.02 17 6 0.03 0.01 0.03 0.12 0.06 0.06 -0.04 -0.02 -0.01 18 1 0.07 0.03 0.07 -0.35 -0.16 -0.26 0.31 0.14 0.22 19 1 0.16 0.07 -0.08 -0.07 -0.03 0.02 0.25 0.11 -0.13 20 1 -0.00 -0.00 0.03 -0.01 -0.01 0.30 0.01 0.01 -0.24 21 1 -0.13 -0.06 -0.09 0.03 0.01 0.03 -0.24 -0.11 -0.14 22 1 -0.03 -0.01 0.04 0.28 0.13 -0.19 -0.35 -0.16 0.21 43 44 45 A A A Frequencies -- 1412.2197 1476.9003 1482.4200 Red. masses -- 1.2443 1.2387 1.4412 Frc consts -- 1.4621 1.5920 1.8660 IR Inten -- 3.9626 13.4678 11.5183 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.04 0.01 0.00 -0.02 -0.01 -0.01 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.02 0.01 0.01 -0.02 -0.02 -0.00 0.04 0.00 -0.02 4 6 -0.11 -0.09 -0.01 0.02 -0.02 -0.04 0.02 -0.04 0.01 5 1 0.25 0.52 0.09 -0.13 -0.35 -0.00 -0.25 -0.05 -0.37 6 1 0.60 0.10 0.09 -0.08 0.19 0.59 0.17 0.11 0.29 7 1 0.34 0.33 -0.15 -0.08 0.53 -0.03 -0.35 0.44 0.07 8 1 -0.05 -0.01 0.04 0.05 0.05 -0.04 -0.10 -0.02 0.02 9 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 17 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.03 -0.02 -0.00 -0.05 -0.01 0.03 -0.08 -0.02 0.02 12 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.06 -0.00 -0.00 0.09 13 6 -0.00 -0.00 0.00 0.02 0.01 0.03 -0.04 -0.02 -0.04 14 6 -0.01 -0.00 -0.01 -0.06 -0.03 -0.02 0.08 0.04 0.01 15 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.01 -0.00 0.06 16 6 0.01 0.00 -0.00 0.05 0.02 0.00 -0.07 -0.03 -0.00 17 6 -0.00 -0.00 0.00 -0.04 -0.02 0.02 0.05 0.02 -0.03 18 1 -0.01 -0.00 -0.00 0.05 0.02 0.08 -0.06 -0.03 -0.11 19 1 -0.03 -0.01 0.02 -0.10 -0.05 0.10 0.16 0.08 -0.15 20 1 -0.00 -0.00 0.03 -0.00 -0.00 0.24 0.01 0.00 -0.36 21 1 0.04 0.02 0.03 0.16 0.07 0.14 -0.20 -0.09 -0.19 22 1 0.02 0.01 -0.01 0.01 0.01 0.05 0.03 0.01 -0.09 46 47 48 A A A Frequencies -- 1495.1238 1528.8788 1606.8515 Red. masses -- 1.1721 2.1231 4.4849 Frc consts -- 1.5438 2.9239 6.8227 IR Inten -- 5.9970 4.2480 9.6626 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.01 -0.01 -0.02 0.11 0.04 -0.04 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 3 6 0.00 0.01 -0.02 -0.03 -0.01 0.02 -0.11 -0.06 0.07 4 6 -0.04 0.01 -0.04 0.01 0.00 0.00 0.02 0.01 -0.01 5 1 0.20 -0.30 0.55 0.01 0.04 -0.01 0.02 0.08 -0.05 6 1 -0.32 0.05 0.26 0.02 -0.01 -0.04 0.07 0.01 -0.05 7 1 0.49 0.02 -0.16 -0.02 -0.03 0.01 -0.09 -0.06 0.03 8 1 -0.04 -0.04 0.01 0.01 0.01 0.01 0.24 0.13 -0.05 9 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 17 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 -0.15 -0.06 0.05 -0.07 -0.03 -0.00 -0.05 -0.04 0.01 12 6 -0.01 -0.00 0.05 0.13 0.06 0.02 -0.04 -0.02 -0.21 13 6 -0.03 -0.01 -0.02 -0.08 -0.04 0.09 -0.09 -0.04 0.14 14 6 0.04 0.02 -0.00 -0.08 -0.03 -0.11 -0.02 -0.01 -0.18 15 6 -0.00 -0.00 0.04 0.09 0.04 0.02 -0.01 -0.01 0.32 16 6 -0.04 -0.02 -0.00 -0.11 -0.05 0.09 0.04 0.02 -0.18 17 6 0.03 0.01 -0.02 -0.05 -0.02 -0.10 0.10 0.04 0.16 18 1 -0.04 -0.02 -0.07 0.38 0.16 0.17 -0.33 -0.14 -0.13 19 1 0.08 0.04 -0.08 0.41 0.19 -0.20 -0.18 -0.08 -0.08 20 1 0.01 0.00 -0.19 0.11 0.05 -0.06 0.02 0.01 -0.52 21 1 -0.08 -0.04 -0.09 0.36 0.16 0.18 0.18 0.08 -0.06 22 1 0.04 0.02 -0.06 0.41 0.19 -0.18 0.25 0.11 -0.05 49 50 51 A A A Frequencies -- 1630.8246 1640.8835 3018.1794 Red. masses -- 4.5774 4.7714 1.0429 Frc consts -- 7.1727 7.5693 5.5973 IR Inten -- 27.8973 21.8772 26.3261 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.08 -0.13 0.21 0.07 -0.16 0.00 0.00 0.00 2 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 3 6 -0.17 -0.08 0.12 -0.20 -0.09 0.15 0.00 -0.00 -0.00 4 6 0.02 0.02 -0.01 0.03 0.02 -0.01 -0.02 -0.05 0.01 5 1 0.04 0.11 -0.05 0.07 0.13 -0.04 0.28 -0.15 -0.19 6 1 0.10 0.01 -0.05 0.10 0.01 -0.06 -0.15 0.77 -0.28 7 1 -0.10 -0.07 0.03 -0.11 -0.09 0.03 0.10 0.01 0.40 8 1 0.30 0.17 -0.04 0.33 0.19 -0.02 -0.00 0.00 0.01 9 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 -0.36 -0.19 0.09 -0.39 -0.19 0.07 -0.00 -0.00 -0.01 12 6 -0.17 -0.07 0.10 0.06 0.03 0.11 -0.00 -0.00 0.00 13 6 0.19 0.08 -0.09 -0.17 -0.08 -0.01 0.00 0.00 -0.00 14 6 -0.14 -0.06 -0.00 0.19 0.09 0.10 -0.00 -0.00 0.00 15 6 0.08 0.04 -0.08 -0.09 -0.04 -0.07 -0.00 -0.00 0.00 16 6 -0.18 -0.08 0.09 0.15 0.07 -0.00 -0.00 -0.00 -0.00 17 6 0.16 0.07 0.00 -0.17 -0.08 -0.10 0.00 0.00 0.00 18 1 -0.16 -0.06 -0.23 0.18 0.08 0.14 0.00 0.00 -0.00 19 1 0.23 0.11 -0.16 -0.11 -0.05 0.16 0.00 0.00 0.00 20 1 0.09 0.04 0.10 -0.10 -0.05 0.07 0.00 0.00 0.00 21 1 0.09 0.04 0.17 -0.22 -0.10 -0.19 0.00 0.00 -0.00 22 1 -0.25 -0.11 0.17 0.13 0.06 -0.18 -0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 3076.5129 3107.7223 3129.4951 Red. masses -- 1.0906 1.1023 1.0877 Frc consts -- 6.0816 6.2724 6.2765 IR Inten -- 10.8290 11.2595 5.2360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.08 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 0.01 0.00 0.00 0.02 4 6 -0.06 0.05 -0.04 0.03 -0.02 -0.08 -0.00 -0.00 0.00 5 1 0.45 -0.21 -0.31 -0.56 0.28 0.36 0.01 -0.00 -0.01 6 1 0.09 -0.49 0.18 0.01 -0.02 -0.01 -0.00 0.01 -0.00 7 1 0.14 0.05 0.59 0.18 0.04 0.65 0.00 0.00 -0.00 8 1 -0.01 -0.01 -0.04 -0.03 -0.03 -0.13 -0.05 -0.04 -0.18 9 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.27 0.23 0.91 12 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.02 19 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 22 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.06 55 56 57 A A A Frequencies -- 3159.6983 3160.3900 3167.0105 Red. masses -- 1.0882 1.0860 1.0875 Frc consts -- 6.4008 6.3907 6.4268 IR Inten -- 6.7934 6.4031 0.8599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.02 -0.02 -0.07 -0.00 -0.00 -0.02 0.00 0.00 0.02 4 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.06 0.02 0.04 -0.01 0.01 0.01 0.01 -0.00 -0.01 6 1 0.00 -0.03 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 7 1 0.03 0.01 0.11 0.01 0.00 0.03 -0.01 -0.00 -0.02 8 1 0.22 0.19 0.86 0.05 0.04 0.19 -0.05 -0.04 -0.20 9 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.04 0.04 0.16 0.03 0.02 0.09 -0.02 -0.02 -0.06 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 0.01 0.00 0.02 -0.02 -0.01 -0.05 0.02 0.01 0.04 14 6 0.01 0.00 -0.01 -0.02 -0.01 0.04 0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 0.03 0.01 0.00 0.03 0.02 0.00 16 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.05 17 6 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.02 18 1 0.08 0.04 -0.14 0.07 0.03 -0.12 0.11 0.05 -0.19 19 1 0.03 0.01 0.06 0.14 0.06 0.28 0.28 0.12 0.57 20 1 0.04 0.02 0.00 -0.35 -0.15 -0.02 -0.41 -0.18 -0.02 21 1 -0.07 -0.03 0.12 0.25 0.12 -0.44 -0.02 -0.01 0.05 22 1 -0.11 -0.05 -0.23 0.27 0.12 0.56 -0.22 -0.10 -0.46 58 59 60 A A A Frequencies -- 3176.0595 3185.9011 3192.2956 Red. masses -- 1.0911 1.0936 1.0958 Frc consts -- 6.4850 6.5398 6.5795 IR Inten -- 12.3192 19.1626 9.8621 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 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 8 1 -0.02 -0.02 -0.07 0.02 0.02 0.09 0.02 0.02 0.08 9 17 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 0.01 0.00 0.02 0.00 0.00 0.01 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.01 -0.03 -0.01 -0.00 -0.02 0.00 0.00 0.01 14 6 0.02 0.01 -0.04 0.02 0.01 -0.04 -0.01 -0.01 0.02 15 6 -0.03 -0.02 0.00 0.04 0.02 0.00 -0.04 -0.02 -0.00 16 6 -0.02 -0.01 -0.04 -0.00 -0.00 0.00 -0.02 -0.01 -0.04 17 6 -0.01 -0.01 0.02 0.02 0.01 -0.04 0.03 0.01 -0.05 18 1 0.15 0.07 -0.27 -0.27 -0.13 0.49 -0.32 -0.16 0.58 19 1 0.20 0.08 0.41 0.01 0.00 0.01 0.21 0.09 0.44 20 1 0.40 0.18 0.01 -0.48 -0.21 -0.02 0.39 0.17 0.02 21 1 -0.26 -0.12 0.46 -0.27 -0.13 0.48 0.13 0.06 -0.24 22 1 0.18 0.08 0.37 0.10 0.05 0.21 -0.04 -0.02 -0.09 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 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 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 200.01596 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1737.537269 4088.762970 4466.018918 X 0.998935 0.044351 -0.012711 Y -0.044897 0.997908 -0.046522 Z 0.010621 0.047043 0.998836 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04985 0.02118 0.01939 Rotational constants (GHZ): 1.03868 0.44139 0.40411 1 imaginary frequencies ignored. Zero-point vibrational energy 436585.2 (Joules/Mol) 104.34638 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 36.24 51.20 89.32 171.39 205.20 (Kelvin) 220.42 251.81 328.60 418.30 454.72 461.23 525.67 592.02 606.40 726.60 891.16 906.81 913.19 966.22 1003.78 1094.84 1208.75 1212.68 1241.55 1338.65 1373.63 1407.43 1432.67 1446.67 1465.15 1509.36 1521.98 1581.74 1621.77 1705.48 1735.79 1778.44 1889.43 1907.95 1951.21 1973.98 2031.87 2124.93 2132.87 2151.15 2199.72 2311.90 2346.39 2360.87 4342.49 4426.42 4471.32 4502.65 4546.10 4547.10 4556.62 4569.64 4583.80 4593.00 Zero-point correction= 0.166287 (Hartree/Particle) Thermal correction to Energy= 0.178604 Thermal correction to Enthalpy= 0.179548 Thermal correction to Gibbs Free Energy= 0.125423 Sum of electronic and zero-point Energies= -1307.364534 Sum of electronic and thermal Energies= -1307.352217 Sum of electronic and thermal Enthalpies= -1307.351273 Sum of electronic and thermal Free Energies= -1307.405397 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.075 44.261 113.915 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.784 Rotational 0.889 2.981 31.829 Vibrational 110.298 38.299 40.302 Vibration 1 0.593 1.985 6.177 Vibration 2 0.594 1.982 5.491 Vibration 3 0.597 1.972 4.390 Vibration 4 0.609 1.933 3.115 Vibration 5 0.616 1.911 2.768 Vibration 6 0.619 1.899 2.632 Vibration 7 0.627 1.873 2.381 Vibration 8 0.651 1.798 1.892 Vibration 9 0.687 1.691 1.470 Vibration 10 0.703 1.643 1.330 Vibration 11 0.706 1.634 1.307 Vibration 12 0.739 1.544 1.099 Vibration 13 0.775 1.445 0.921 Vibration 14 0.784 1.424 0.887 Vibration 15 0.860 1.239 0.646 Vibration 16 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.203875D-57 -57.690636 -132.837598 Total V=0 0.624877D+19 18.795795 43.278917 Vib (Bot) 0.909378D-72 -72.041256 -165.881121 Vib (Bot) 1 0.822310D+01 0.915036 2.106947 Vib (Bot) 2 0.581630D+01 0.764646 1.760664 Vib (Bot) 3 0.332562D+01 0.521872 1.201655 Vib (Bot) 4 0.171589D+01 0.234488 0.539929 Vib (Bot) 5 0.142467D+01 0.153715 0.353942 Vib (Bot) 6 0.132235D+01 0.121345 0.279407 Vib (Bot) 7 0.114954D+01 0.060526 0.139365 Vib (Bot) 8 0.862980D+00 -0.063999 -0.147364 Vib (Bot) 9 0.657490D+00 -0.182111 -0.419325 Vib (Bot) 10 0.596188D+00 -0.224617 -0.517200 Vib (Bot) 11 0.586198D+00 -0.231956 -0.534098 Vib (Bot) 12 0.499877D+00 -0.301136 -0.693392 Vib (Bot) 13 0.429498D+00 -0.367039 -0.845139 Vib (Bot) 14 0.416146D+00 -0.380754 -0.876719 Vib (Bot) 15 0.323995D+00 -0.489461 -1.127026 Vib (Bot) 16 0.236258D+00 -0.626613 -1.442831 Vib (V=0) 0.278724D+05 4.445175 10.235394 Vib (V=0) 1 0.873829D+01 0.941426 2.167714 Vib (V=0) 2 0.633775D+01 0.801935 1.846523 Vib (V=0) 3 0.386299D+01 0.586924 1.351443 Vib (V=0) 4 0.228725D+01 0.359314 0.827350 Vib (V=0) 5 0.200987D+01 0.303167 0.698068 Vib (V=0) 6 0.191372D+01 0.281878 0.649048 Vib (V=0) 7 0.175358D+01 0.243924 0.561657 Vib (V=0) 8 0.149736D+01 0.175327 0.403706 Vib (V=0) 9 0.132601D+01 0.122547 0.282175 Vib (V=0) 10 0.127810D+01 0.106565 0.245375 Vib (V=0) 11 0.127047D+01 0.103965 0.239389 Vib (V=0) 12 0.120702D+01 0.081715 0.188155 Vib (V=0) 13 0.115914D+01 0.064137 0.147680 Vib (V=0) 14 0.115052D+01 0.060895 0.140215 Vib (V=0) 15 0.109580D+01 0.039730 0.091481 Vib (V=0) 16 0.105301D+01 0.022432 0.051651 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.111186D+09 8.046051 18.526717 Rotational 0.201636D+07 6.304569 14.516806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009723 -0.000011583 0.000004851 2 6 0.000004206 -0.000001070 -0.000007581 3 6 -0.000013417 0.000005813 -0.000009848 4 6 0.000009543 0.000002440 0.000014955 5 1 -0.000001992 -0.000000732 -0.000002000 6 1 -0.000000523 -0.000000895 -0.000000151 7 1 0.000003834 0.000003749 0.000000052 8 1 0.000005199 0.000000261 -0.000005808 9 17 -0.000002547 -0.000002357 0.000004522 10 17 -0.000007178 0.000005691 0.000003099 11 1 0.000000456 -0.000000377 -0.000000151 12 6 -0.000008207 -0.000002280 0.000002187 13 6 0.000001909 0.000000354 -0.000001978 14 6 -0.000000525 -0.000000790 -0.000002263 15 6 -0.000001457 0.000001754 -0.000000420 16 6 0.000002481 0.000000831 0.000001544 17 6 -0.000001192 -0.000000873 0.000000042 18 1 -0.000000189 -0.000000580 -0.000000760 19 1 -0.000000343 0.000000036 0.000000059 20 1 -0.000000228 0.000000275 -0.000000166 21 1 0.000000160 0.000000247 -0.000000419 22 1 0.000000287 0.000000088 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014955 RMS 0.000004430 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013891 RMS 0.000003466 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00747 0.00162 0.00201 0.00420 0.01553 Eigenvalues --- 0.01664 0.01730 0.01776 0.01880 0.02172 Eigenvalues --- 0.02262 0.02332 0.02471 0.02615 0.02741 Eigenvalues --- 0.02818 0.03108 0.04355 0.04516 0.06887 Eigenvalues --- 0.07203 0.08703 0.09281 0.10953 0.11518 Eigenvalues --- 0.11744 0.11953 0.12262 0.12390 0.12763 Eigenvalues --- 0.13041 0.13759 0.14560 0.15792 0.17219 Eigenvalues --- 0.17777 0.19385 0.19586 0.20129 0.22063 Eigenvalues --- 0.23347 0.28556 0.31068 0.32740 0.32896 Eigenvalues --- 0.33577 0.34430 0.34813 0.35300 0.35394 Eigenvalues --- 0.35558 0.35644 0.35782 0.36423 0.40896 Eigenvalues --- 0.41812 0.45004 0.45668 0.50318 0.53679 Eigenvectors required to have negative eigenvalues: R4 D2 D18 D19 D5 1 -0.90622 -0.16191 0.14433 0.13844 -0.13835 D17 A11 D6 A10 D23 1 0.13644 0.08209 0.08170 0.07915 -0.07670 Angle between quadratic step and forces= 62.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013286 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56753 -0.00000 0.00000 -0.00001 -0.00001 2.56752 R2 2.05447 -0.00000 0.00000 0.00000 0.00000 2.05447 R3 2.74406 0.00001 0.00000 0.00002 0.00002 2.74407 R4 4.38460 0.00000 0.00000 -0.00013 -0.00013 4.38447 R5 3.33332 0.00000 0.00000 0.00002 0.00002 3.33334 R6 3.37062 0.00001 0.00000 0.00008 0.00008 3.37070 R7 2.83092 0.00001 0.00000 0.00003 0.00003 2.83095 R8 2.04929 0.00000 0.00000 0.00001 0.00001 2.04930 R9 2.06135 -0.00000 0.00000 -0.00001 -0.00001 2.06134 R10 2.07007 -0.00000 0.00000 -0.00000 -0.00000 2.07007 R11 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R12 2.65645 0.00000 0.00000 -0.00000 -0.00000 2.65645 R13 2.65774 0.00000 0.00000 0.00000 0.00000 2.65774 R14 2.62116 0.00000 0.00000 0.00000 0.00000 2.62116 R15 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R16 2.62979 -0.00000 0.00000 -0.00000 -0.00000 2.62979 R17 2.04739 -0.00000 0.00000 -0.00000 -0.00000 2.04739 R18 2.63292 0.00000 0.00000 0.00001 0.00001 2.63292 R19 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R20 2.61949 -0.00000 0.00000 -0.00001 -0.00001 2.61949 R21 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R22 2.04537 -0.00000 0.00000 -0.00000 -0.00000 2.04537 A1 2.04089 -0.00000 0.00000 -0.00001 -0.00001 2.04089 A2 2.23507 0.00001 0.00000 0.00003 0.00003 2.23510 A3 2.00644 -0.00000 0.00000 -0.00002 -0.00002 2.00642 A4 1.89449 0.00001 0.00000 0.00011 0.00011 1.89460 A5 1.94568 0.00001 0.00000 0.00004 0.00004 1.94573 A6 1.89132 -0.00001 0.00000 -0.00002 -0.00002 1.89130 A7 1.65420 -0.00000 0.00000 -0.00011 -0.00011 1.65409 A8 2.15333 0.00001 0.00000 0.00014 0.00014 2.15347 A9 2.08189 -0.00001 0.00000 -0.00005 -0.00005 2.08185 A10 1.71274 -0.00001 0.00000 -0.00007 -0.00007 1.71266 A11 1.56216 0.00001 0.00000 0.00024 0.00024 1.56240 A12 2.01976 -0.00001 0.00000 -0.00010 -0.00010 2.01966 A13 1.93653 -0.00000 0.00000 -0.00004 -0.00004 1.93649 A14 1.91575 -0.00000 0.00000 -0.00003 -0.00003 1.91572 A15 1.94847 0.00001 0.00000 0.00007 0.00007 1.94854 A16 1.88053 0.00000 0.00000 0.00001 0.00001 1.88055 A17 1.89694 -0.00000 0.00000 0.00000 0.00000 1.89694 A18 1.88357 -0.00000 0.00000 -0.00001 -0.00001 1.88356 A19 2.07069 0.00000 0.00000 -0.00000 -0.00000 2.07069 A20 2.15482 -0.00000 0.00000 0.00000 0.00000 2.15482 A21 2.05764 -0.00000 0.00000 0.00000 0.00000 2.05764 A22 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A23 2.07696 -0.00000 0.00000 -0.00000 -0.00000 2.07695 A24 2.09063 -0.00000 0.00000 0.00000 0.00000 2.09063 A25 2.09485 -0.00000 0.00000 -0.00000 -0.00000 2.09485 A26 2.09174 0.00000 0.00000 0.00000 0.00000 2.09174 A27 2.09659 0.00000 0.00000 0.00000 0.00000 2.09660 A28 2.08809 0.00000 0.00000 0.00000 0.00000 2.08809 A29 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A30 2.09689 -0.00000 0.00000 -0.00000 -0.00000 2.09689 A31 2.10151 0.00000 0.00000 -0.00000 -0.00000 2.10151 A32 2.09346 -0.00000 0.00000 -0.00000 -0.00000 2.09346 A33 2.08820 -0.00000 0.00000 0.00000 0.00000 2.08820 A34 2.10868 0.00000 0.00000 -0.00000 -0.00000 2.10868 A35 2.09371 0.00000 0.00000 0.00001 0.00001 2.09372 A36 2.08070 -0.00000 0.00000 -0.00001 -0.00001 2.08069 D1 1.55957 -0.00000 0.00000 -0.00010 -0.00010 1.55947 D2 -0.23824 0.00000 0.00000 0.00004 0.00004 -0.23821 D3 -3.11587 0.00000 0.00000 0.00010 0.00010 -3.11577 D4 -1.53717 -0.00000 0.00000 -0.00011 -0.00011 -1.53727 D5 2.94821 0.00000 0.00000 0.00003 0.00003 2.94824 D6 0.07058 0.00000 0.00000 0.00010 0.00010 0.07068 D7 2.98898 0.00000 0.00000 0.00024 0.00024 2.98923 D8 -0.16100 -0.00000 0.00000 0.00019 0.00019 -0.16081 D9 -0.10850 0.00000 0.00000 0.00024 0.00024 -0.10826 D10 3.02470 0.00000 0.00000 0.00019 0.00019 3.02489 D11 1.14587 -0.00000 0.00000 0.00013 0.00013 1.14600 D12 -2.96048 0.00001 0.00000 0.00023 0.00023 -2.96025 D13 -0.93717 0.00000 0.00000 0.00016 0.00016 -0.93702 D14 -0.93602 -0.00001 0.00000 0.00005 0.00005 -0.93597 D15 1.24081 0.00001 0.00000 0.00015 0.00015 1.24097 D16 -3.01907 -0.00000 0.00000 0.00008 0.00008 -3.01898 D17 2.49965 -0.00000 0.00000 -0.00015 -0.00015 2.49950 D18 -1.70702 -0.00000 0.00000 -0.00018 -0.00018 -1.70720 D19 0.38081 -0.00000 0.00000 -0.00018 -0.00018 0.38064 D20 0.73268 0.00000 0.00000 -0.00000 -0.00000 0.73268 D21 2.80920 0.00000 0.00000 -0.00003 -0.00003 2.80917 D22 -1.38616 0.00000 0.00000 -0.00002 -0.00002 -1.38618 D23 -0.89731 -0.00000 0.00000 -0.00021 -0.00021 -0.89752 D24 1.17920 -0.00000 0.00000 -0.00024 -0.00024 1.17896 D25 -3.01615 -0.00000 0.00000 -0.00023 -0.00023 -3.01639 D26 3.13500 -0.00000 0.00000 -0.00005 -0.00005 3.13495 D27 -0.00710 -0.00000 0.00000 -0.00006 -0.00006 -0.00716 D28 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00133 D29 -3.14078 0.00000 0.00000 -0.00001 -0.00001 -3.14079 D30 -3.13313 0.00000 0.00000 0.00005 0.00005 -3.13309 D31 -0.00670 0.00000 0.00000 0.00005 0.00005 -0.00666 D32 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D33 3.12656 -0.00000 0.00000 -0.00001 -0.00001 3.12655 D34 -0.00194 0.00000 0.00000 0.00001 0.00001 -0.00192 D35 3.14012 -0.00000 0.00000 0.00000 0.00000 3.14012 D36 3.14018 0.00000 0.00000 0.00002 0.00002 3.14019 D37 -0.00096 -0.00000 0.00000 0.00001 0.00001 -0.00095 D38 0.00105 -0.00000 0.00000 -0.00001 -0.00001 0.00105 D39 -3.13767 -0.00000 0.00000 -0.00001 -0.00001 -3.13768 D40 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D41 0.00346 0.00000 0.00000 -0.00000 -0.00000 0.00346 D42 0.00039 0.00000 0.00000 -0.00000 -0.00000 0.00039 D43 -3.13747 0.00000 0.00000 0.00000 0.00000 -3.13747 D44 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D45 0.00125 0.00000 0.00000 0.00000 0.00000 0.00126 D46 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00097 D47 -3.12752 0.00000 0.00000 0.00001 0.00001 -3.12751 D48 3.13690 -0.00000 0.00000 0.00000 0.00000 3.13690 D49 0.01035 0.00000 0.00000 0.00001 0.00001 0.01036 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000586 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-7.200954D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3587 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4521 -DE/DX = 0.0 ! ! R4 R(2,3) 2.3202 -DE/DX = 0.0 ! ! R5 R(2,9) 1.7639 -DE/DX = 0.0 ! ! R6 R(2,10) 1.7837 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4981 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0908 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0954 -DE/DX = 0.0 ! ! R11 R(4,7) 1.0913 -DE/DX = 0.0 ! ! R12 R(12,13) 1.4057 -DE/DX = 0.0 ! ! R13 R(12,17) 1.4064 -DE/DX = 0.0 ! ! R14 R(13,14) 1.3871 -DE/DX = 0.0 ! ! R15 R(13,22) 1.0842 -DE/DX = 0.0 ! ! R16 R(14,15) 1.3916 -DE/DX = 0.0 ! ! R17 R(14,21) 1.0834 -DE/DX = 0.0 ! ! R18 R(15,16) 1.3933 -DE/DX = 0.0 ! ! R19 R(15,20) 1.0834 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3862 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0835 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0824 -DE/DX = 0.0 ! ! A1 A(3,1,11) 116.9346 -DE/DX = 0.0 ! ! A2 A(3,1,12) 128.0601 -DE/DX = 0.0 ! ! A3 A(11,1,12) 114.9607 -DE/DX = 0.0 ! ! A4 A(3,2,9) 108.546 -DE/DX = 0.0 ! ! A5 A(3,2,10) 111.4794 -DE/DX = 0.0 ! ! A6 A(9,2,10) 108.3646 -DE/DX = 0.0 ! ! A7 A(1,3,2) 94.7787 -DE/DX = 0.0 ! ! A8 A(1,3,4) 123.3768 -DE/DX = 0.0 ! ! A9 A(1,3,8) 119.2838 -DE/DX = 0.0 ! ! A10 A(2,3,4) 98.1326 -DE/DX = 0.0 ! ! A11 A(2,3,8) 89.5051 -DE/DX = 0.0 ! ! A12 A(4,3,8) 115.7237 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.955 -DE/DX = 0.0 ! ! A14 A(3,4,6) 109.7646 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.6391 -DE/DX = 0.0 ! ! A16 A(5,4,6) 107.7466 -DE/DX = 0.0 ! ! A17 A(5,4,7) 108.6864 -DE/DX = 0.0 ! ! A18 A(6,4,7) 107.9208 -DE/DX = 0.0 ! ! A19 A(1,12,13) 118.6421 -DE/DX = 0.0 ! ! A20 A(1,12,17) 123.4621 -DE/DX = 0.0 ! ! A21 A(13,12,17) 117.8942 -DE/DX = 0.0 ! ! A22 A(12,13,14) 121.2147 -DE/DX = 0.0 ! ! A23 A(12,13,22) 119.0008 -DE/DX = 0.0 ! ! A24 A(14,13,22) 119.7845 -DE/DX = 0.0 ! ! A25 A(13,14,15) 120.026 -DE/DX = 0.0 ! ! A26 A(13,14,21) 119.848 -DE/DX = 0.0 ! ! A27 A(15,14,21) 120.126 -DE/DX = 0.0 ! ! A28 A(14,15,16) 119.6385 -DE/DX = 0.0 ! ! A29 A(14,15,20) 120.2183 -DE/DX = 0.0 ! ! A30 A(16,15,20) 120.143 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.4079 -DE/DX = 0.0 ! ! A32 A(15,16,19) 119.9466 -DE/DX = 0.0 ! ! A33 A(17,16,19) 119.6451 -DE/DX = 0.0 ! ! A34 A(12,17,16) 120.8186 -DE/DX = 0.0 ! ! A35 A(12,17,18) 119.9607 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.2151 -DE/DX = 0.0 ! ! D1 D(11,1,3,2) 89.3566 -DE/DX = 0.0 ! ! D2 D(11,1,3,4) -13.6504 -DE/DX = 0.0 ! ! D3 D(11,1,3,8) -178.5261 -DE/DX = 0.0 ! ! D4 D(12,1,3,2) -88.0732 -DE/DX = 0.0 ! ! D5 D(12,1,3,4) 168.9198 -DE/DX = 0.0 ! ! D6 D(12,1,3,8) 4.044 -DE/DX = 0.0 ! ! D7 D(3,1,12,13) 171.2562 -DE/DX = 0.0 ! ! D8 D(3,1,12,17) -9.2247 -DE/DX = 0.0 ! ! D9 D(11,1,12,13) -6.2164 -DE/DX = 0.0 ! ! D10 D(11,1,12,17) 173.3028 -DE/DX = 0.0 ! ! D11 D(9,2,3,1) 65.6536 -DE/DX = 0.0 ! ! D12 D(9,2,3,4) -169.6229 -DE/DX = 0.0 ! ! D13 D(9,2,3,8) -53.696 -DE/DX = 0.0 ! ! D14 D(10,2,3,1) -53.6302 -DE/DX = 0.0 ! ! D15 D(10,2,3,4) 71.0933 -DE/DX = 0.0 ! ! D16 D(10,2,3,8) -172.9799 -DE/DX = 0.0 ! ! D17 D(1,3,4,5) 143.2195 -DE/DX = 0.0 ! ! D18 D(1,3,4,6) -97.805 -DE/DX = 0.0 ! ! D19 D(1,3,4,7) 21.8188 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 41.9796 -DE/DX = 0.0 ! ! D21 D(2,3,4,6) 160.9551 -DE/DX = 0.0 ! ! D22 D(2,3,4,7) -79.4211 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) -51.4121 -DE/DX = 0.0 ! ! D24 D(8,3,4,6) 67.5633 -DE/DX = 0.0 ! ! D25 D(8,3,4,7) -172.8128 -DE/DX = 0.0 ! ! D26 D(1,12,13,14) 179.6225 -DE/DX = 0.0 ! ! D27 D(1,12,13,22) -0.4071 -DE/DX = 0.0 ! ! D28 D(17,12,13,14) 0.0764 -DE/DX = 0.0 ! ! D29 D(17,12,13,22) -179.9532 -DE/DX = 0.0 ! ! D30 D(1,12,17,16) -179.5154 -DE/DX = 0.0 ! ! D31 D(1,12,17,18) -0.3839 -DE/DX = 0.0 ! ! D32 D(13,12,17,16) 0.0071 -DE/DX = 0.0 ! ! D33 D(13,12,17,18) 179.1386 -DE/DX = 0.0 ! ! D34 D(12,13,14,15) -0.1109 -DE/DX = 0.0 ! ! D35 D(12,13,14,21) 179.9153 -DE/DX = 0.0 ! ! D36 D(22,13,14,15) 179.9189 -DE/DX = 0.0 ! ! D37 D(22,13,14,21) -0.0548 -DE/DX = 0.0 ! ! D38 D(13,14,15,16) 0.0603 -DE/DX = 0.0 ! ! D39 D(13,14,15,20) -179.7753 -DE/DX = 0.0 ! ! D40 D(21,14,15,16) -179.966 -DE/DX = 0.0 ! ! D41 D(21,14,15,20) 0.1984 -DE/DX = 0.0 ! ! D42 D(14,15,16,17) 0.0223 -DE/DX = 0.0 ! ! D43 D(14,15,16,19) -179.764 -DE/DX = 0.0 ! ! D44 D(20,15,16,17) 179.8581 -DE/DX = 0.0 ! ! D45 D(20,15,16,19) 0.0718 -DE/DX = 0.0 ! ! D46 D(15,16,17,12) -0.0561 -DE/DX = 0.0 ! ! D47 D(15,16,17,18) -179.1939 -DE/DX = 0.0 ! ! D48 D(19,16,17,12) 179.7309 -DE/DX = 0.0 ! ! D49 D(19,16,17,18) 0.5931 -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 0.989998D+00 0.251632D+01 0.839355D+01 x 0.124103D+00 0.315438D+00 0.105219D+01 y -0.170038D+00 -0.432194D+00 -0.144164D+01 z -0.967358D+00 -0.245878D+01 -0.820160D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.171722D+03 0.254465D+02 0.283131D+02 aniso 0.895230D+02 0.132659D+02 0.147604D+02 xx 0.153213D+03 0.227038D+02 0.252614D+02 yx 0.186464D+02 0.276312D+01 0.307438D+01 yy 0.177312D+03 0.262749D+02 0.292348D+02 zx 0.241197D+02 0.357418D+01 0.397681D+01 zy 0.383622D+02 0.568469D+01 0.632507D+01 zz 0.184640D+03 0.273608D+02 0.304430D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.23392238 -0.05101706 0.02980860 6 0.93463831 1.31387861 -5.00394339 6 2.53540445 0.15880512 -1.08883328 6 4.06960535 -2.06864104 -1.92478149 1 5.06719162 -1.65915754 -3.68156666 1 5.48660119 -2.52244330 -0.48556004 1 2.89382390 -3.73921004 -2.20658526 1 3.53799179 1.94347055 -0.99205267 17 -0.54329269 4.28713561 -4.70982314 17 -1.35170322 -0.90417394 -6.10573268 1 -0.68617869 -1.88515549 -0.07124602 6 -1.22393470 1.90848850 1.28074853 6 -3.72204116 1.36997660 2.00615377 6 -5.20028570 3.16195010 3.22026988 6 -4.21550732 5.54309145 3.74579557 6 -1.74279096 6.11337330 3.04385854 6 -0.26404530 4.32577405 1.82749609 1 1.66014930 4.79937210 1.32081121 1 -0.96410196 7.96195707 3.45486243 1 -5.36258348 6.94486948 4.69995152 1 -7.12156927 2.70285621 3.75850614 1 -4.49596253 -0.48373001 1.60256101 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.989998D+00 0.251632D+01 0.839355D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.989998D+00 0.251632D+01 0.839355D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.171722D+03 0.254465D+02 0.283131D+02 aniso 0.895230D+02 0.132659D+02 0.147604D+02 xx 0.160216D+03 0.237416D+02 0.264161D+02 yx -0.183949D+02 -0.272585D+01 -0.303291D+01 yy 0.164854D+03 0.244288D+02 0.271807D+02 zx -0.312822D+02 -0.463555D+01 -0.515774D+01 zy 0.331053D+02 0.490569D+01 0.545832D+01 zz 0.190094D+03 0.281691D+02 0.313423D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C10H10Cl2\ESSELMAN\22-A ug-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C10H10Cl2 trans\\0,1\C,0.1250739076,0.0252329857,-0.00 453278\C,0.1511462141,-0.2247095403,2.7688347348\C,1.2578708112,0.0307 91876,0.7456309458\C,2.0206650167,1.2767383175,1.0772007459\H,2.425471 7036,1.2287039342,2.0889849222\H,2.8626342043,1.3906528633,0.385766178 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Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 1 hours 47 minutes 5.8 seconds. Elapsed time: 0 days 0 hours 6 minutes 49.1 seconds. File lengths (MBytes): RWF= 324 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 11:15:51 2025.