Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/home/run/10066855/Gau-24419.inp" -scrdir="/rds/general/user/rzepa/home/run/10066855/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 24420. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 27-May-2020 ****************************************** %nprocshared=20 Will use up to 20 processors via shared memory. %mem=84600MB %NoSave %Chk=/var/tmp/pbs.1586162.pbs/chk.chk %rwf=/var/tmp/pbs.1586162.pbs/rwf ---------------------------------------------------------------------- # wB97XD/def2tzvpp opt freq integral=(acc2e=14,grid=ultrafine,noxctest ) ---------------------------------------------------------------------- 1/18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,27=14,30=1,47=8,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/87=14/1,2,3,16; 1/18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,27=14,30=1,47=8,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,87=14/2; 7/87=14/1,2,3,16; 1/18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,87=14/1; 99/9=1/99; ------ UFILOM ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 1.76042 1.64945 0. C 1.63279 5.59331 0. H 2.24341 6.29504 0. C -0.17035 3.52111 0. C 1.20371 3.27539 0. N -1.11368 2.43703 0. O -1.86666 1.57169 0. C 2.10475 4.31502 0. H 3.02045 4.14819 0. Cl -2.30313 5.16062 0. C -0.60922 4.84157 0. C 0.29646 5.87817 0. H 0.00154 6.75828 0. Cl 2.07551 -1.96746 0. N 1.28663 -4.83262 0. O 2.15136 -5.58381 0. C 0.1986 -3.88924 0. C -1.88674 -2.07924 0. H -2.58862 -1.46827 0. C 0.43751 -2.51445 0. C -0.59715 -1.61683 0. H -0.4274 -0.70535 0. Cl -1.44806 -6.0168 0. C -1.13203 -4.31819 0. C -2.16669 -3.42057 0. H -3.04789 -3.71686 0. Add virtual bond connecting atoms H22 and O7 Dist= 5.09D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.7186 estimate D2E/DX2 ! ! R2 R(2,3) 0.9302 estimate D2E/DX2 ! ! R3 R(2,8) 1.3626 estimate D2E/DX2 ! ! R4 R(2,12) 1.3664 estimate D2E/DX2 ! ! R5 R(4,5) 1.3959 estimate D2E/DX2 ! ! R6 R(4,6) 1.437 estimate D2E/DX2 ! ! R7 R(4,11) 1.3915 estimate D2E/DX2 ! ! R8 R(5,8) 1.3758 estimate D2E/DX2 ! ! R9 R(6,7) 1.1471 estimate D2E/DX2 ! ! R10 R(7,22) 2.6938 estimate D2E/DX2 ! ! R11 R(8,9) 0.9308 estimate D2E/DX2 ! ! R12 R(10,11) 1.7237 estimate D2E/DX2 ! ! R13 R(11,12) 1.3765 estimate D2E/DX2 ! ! R14 R(12,13) 0.9282 estimate D2E/DX2 ! ! R15 R(14,20) 1.7269 estimate D2E/DX2 ! ! R16 R(15,16) 1.1454 estimate D2E/DX2 ! ! R17 R(15,17) 1.4401 estimate D2E/DX2 ! ! R18 R(17,20) 1.3954 estimate D2E/DX2 ! ! R19 R(17,24) 1.3981 estimate D2E/DX2 ! ! R20 R(18,19) 0.9305 estimate D2E/DX2 ! ! R21 R(18,21) 1.37 estimate D2E/DX2 ! ! R22 R(18,25) 1.3702 estimate D2E/DX2 ! ! R23 R(20,21) 1.3698 estimate D2E/DX2 ! ! R24 R(21,22) 0.9272 estimate D2E/DX2 ! ! R25 R(23,24) 1.7278 estimate D2E/DX2 ! ! R26 R(24,25) 1.3698 estimate D2E/DX2 ! ! R27 R(25,26) 0.9297 estimate D2E/DX2 ! ! A1 A(3,2,8) 118.7067 estimate D2E/DX2 ! ! A2 A(3,2,12) 118.9949 estimate D2E/DX2 ! ! A3 A(8,2,12) 122.2983 estimate D2E/DX2 ! ! A4 A(5,4,6) 120.8897 estimate D2E/DX2 ! ! A5 A(5,4,11) 118.5235 estimate D2E/DX2 ! ! A6 A(6,4,11) 120.5868 estimate D2E/DX2 ! ! A7 A(1,5,4) 119.0395 estimate D2E/DX2 ! ! A8 A(1,5,8) 120.1839 estimate D2E/DX2 ! ! A9 A(4,5,8) 120.7766 estimate D2E/DX2 ! ! A10 A(6,7,22) 106.6756 estimate D2E/DX2 ! ! A11 A(2,8,5) 118.8199 estimate D2E/DX2 ! ! A12 A(2,8,9) 120.5901 estimate D2E/DX2 ! ! A13 A(5,8,9) 120.59 estimate D2E/DX2 ! ! A14 A(4,11,10) 119.0514 estimate D2E/DX2 ! ! A15 A(4,11,12) 120.4718 estimate D2E/DX2 ! ! A16 A(10,11,12) 120.4769 estimate D2E/DX2 ! ! A17 A(2,12,11) 119.11 estimate D2E/DX2 ! ! A18 A(2,12,13) 120.5594 estimate D2E/DX2 ! ! A19 A(11,12,13) 120.3306 estimate D2E/DX2 ! ! A20 A(15,17,20) 121.0689 estimate D2E/DX2 ! ! A21 A(15,17,24) 121.2053 estimate D2E/DX2 ! ! A22 A(20,17,24) 117.7258 estimate D2E/DX2 ! ! A23 A(19,18,21) 119.2352 estimate D2E/DX2 ! ! A24 A(19,18,25) 119.2497 estimate D2E/DX2 ! ! A25 A(21,18,25) 121.5151 estimate D2E/DX2 ! ! A26 A(14,20,17) 118.3244 estimate D2E/DX2 ! ! A27 A(14,20,21) 120.5905 estimate D2E/DX2 ! ! A28 A(17,20,21) 121.0851 estimate D2E/DX2 ! ! A29 A(18,21,20) 119.3306 estimate D2E/DX2 ! ! A30 A(18,21,22) 120.2757 estimate D2E/DX2 ! ! A31 A(20,21,22) 120.3937 estimate D2E/DX2 ! ! A32 A(7,22,21) 137.1545 estimate D2E/DX2 ! ! A33 A(17,24,23) 118.4071 estimate D2E/DX2 ! ! A34 A(17,24,25) 121.1891 estimate D2E/DX2 ! ! A35 A(23,24,25) 120.4038 estimate D2E/DX2 ! ! A36 A(18,25,24) 119.1543 estimate D2E/DX2 ! ! A37 A(18,25,26) 120.3729 estimate D2E/DX2 ! ! A38 A(24,25,26) 120.4728 estimate D2E/DX2 ! ! A39 L(4,6,7,14,-1) 180.0 estimate D2E/DX2 ! ! A40 L(16,15,17,14,-1) 180.054 estimate D2E/DX2 ! ! A41 L(4,6,7,14,-2) 180.0 estimate D2E/DX2 ! ! A42 L(16,15,17,14,-2) 180.0 estimate D2E/DX2 ! ! D1 D(3,2,8,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,2,8,9) 0.0 estimate D2E/DX2 ! ! D3 D(12,2,8,5) 0.0 estimate D2E/DX2 ! ! D4 D(12,2,8,9) 180.0 estimate D2E/DX2 ! ! D5 D(3,2,12,11) 180.0 estimate D2E/DX2 ! ! D6 D(3,2,12,13) 0.0 estimate D2E/DX2 ! ! D7 D(8,2,12,11) 0.0 estimate D2E/DX2 ! ! D8 D(8,2,12,13) 180.0 estimate D2E/DX2 ! ! D9 D(6,4,5,1) 0.0 estimate D2E/DX2 ! ! D10 D(6,4,5,8) 180.0 estimate D2E/DX2 ! ! D11 D(11,4,5,1) 180.0 estimate D2E/DX2 ! ! D12 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D13 D(5,4,7,22) 0.0 estimate D2E/DX2 ! ! D14 D(11,4,7,22) 180.0 estimate D2E/DX2 ! ! D15 D(5,4,11,10) 180.0 estimate D2E/DX2 ! ! D16 D(5,4,11,12) 0.0 estimate D2E/DX2 ! ! D17 D(6,4,11,10) 0.0 estimate D2E/DX2 ! ! D18 D(6,4,11,12) 180.0 estimate D2E/DX2 ! ! D19 D(1,5,8,2) 180.0 estimate D2E/DX2 ! ! D20 D(1,5,8,9) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,8,2) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,8,9) 180.0 estimate D2E/DX2 ! ! D23 D(6,7,22,21) 180.0 estimate D2E/DX2 ! ! D24 D(4,11,12,2) 0.0 estimate D2E/DX2 ! ! D25 D(4,11,12,13) 180.0 estimate D2E/DX2 ! ! D26 D(10,11,12,2) 180.0 estimate D2E/DX2 ! ! D27 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D28 D(15,17,20,14) 0.0 estimate D2E/DX2 ! ! D29 D(15,17,20,21) 180.0 estimate D2E/DX2 ! ! D30 D(24,17,20,14) 180.0 estimate D2E/DX2 ! ! D31 D(24,17,20,21) 0.0 estimate D2E/DX2 ! ! D32 D(15,17,24,23) 0.0 estimate D2E/DX2 ! ! D33 D(15,17,24,25) 180.0 estimate D2E/DX2 ! ! D34 D(20,17,24,23) 180.0 estimate D2E/DX2 ! ! D35 D(20,17,24,25) 0.0 estimate D2E/DX2 ! ! D36 D(19,18,21,20) 180.0 estimate D2E/DX2 ! ! D37 D(19,18,21,22) 0.0 estimate D2E/DX2 ! ! D38 D(25,18,21,20) 0.0 estimate D2E/DX2 ! ! D39 D(25,18,21,22) 180.0 estimate D2E/DX2 ! ! D40 D(19,18,25,24) 180.0 estimate D2E/DX2 ! ! D41 D(19,18,25,26) 0.0 estimate D2E/DX2 ! ! D42 D(21,18,25,24) 0.0 estimate D2E/DX2 ! ! D43 D(21,18,25,26) 180.0 estimate D2E/DX2 ! ! D44 D(14,20,21,18) 180.0 estimate D2E/DX2 ! ! D45 D(14,20,21,22) 0.0 estimate D2E/DX2 ! ! D46 D(17,20,21,18) 0.0 estimate D2E/DX2 ! ! D47 D(17,20,21,22) 180.0 estimate D2E/DX2 ! ! D48 D(18,21,22,7) 0.0 estimate D2E/DX2 ! ! D49 D(20,21,22,7) 180.0 estimate D2E/DX2 ! ! D50 D(17,24,25,18) 0.0 estimate D2E/DX2 ! ! D51 D(17,24,25,26) 180.0 estimate D2E/DX2 ! ! D52 D(23,24,25,18) 180.0 estimate D2E/DX2 ! ! D53 D(23,24,25,26) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 132 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.760421 1.649452 0.000000 2 6 0 1.632792 5.593310 0.000000 3 1 0 2.243410 6.295041 0.000000 4 6 0 -0.170352 3.521110 0.000000 5 6 0 1.203712 3.275394 0.000000 6 7 0 -1.113676 2.437028 0.000000 7 8 0 -1.866658 1.571691 0.000000 8 6 0 2.104753 4.315021 0.000000 9 1 0 3.020453 4.148191 0.000000 10 17 0 -2.303134 5.160616 0.000000 11 6 0 -0.609219 4.841569 0.000000 12 6 0 0.296456 5.878174 0.000000 13 1 0 0.001535 6.758279 0.000000 14 17 0 2.075509 -1.967459 0.000000 15 7 0 1.286628 -4.832617 0.000000 16 8 0 2.151356 -5.583814 0.000000 17 6 0 0.198603 -3.889239 0.000000 18 6 0 -1.886743 -2.079239 0.000000 19 1 0 -2.588622 -1.468273 0.000000 20 6 0 0.437508 -2.514453 0.000000 21 6 0 -0.597151 -1.616835 0.000000 22 1 0 -0.427401 -0.705350 0.000000 23 17 0 -1.448061 -6.016798 0.000000 24 6 0 -1.132034 -4.318194 0.000000 25 6 0 -2.166693 -3.420575 0.000000 26 1 0 -3.047892 -3.716856 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 3.945923 0.000000 3 H 4.670629 0.930204 0.000000 4 C 2.689050 2.746878 3.677083 0.000000 5 C 1.718607 2.357297 3.193625 1.395861 0.000000 6 N 2.980052 4.183922 5.114126 1.437044 2.464375 7 O 3.627912 5.331001 6.261205 2.584123 3.511377 8 C 2.687717 1.362633 1.984869 2.409646 1.375754 9 H 2.798460 2.003490 2.283147 3.251841 2.015521 10 Cl 5.370359 3.959639 4.685935 2.690119 3.981461 11 C 3.975526 2.364684 3.201573 1.391480 2.395751 12 C 4.474962 1.366361 1.991082 2.402844 2.756371 13 H 5.403128 2.004533 2.289234 3.241729 3.684524 14 Cl 3.630609 7.573719 8.264205 5.930285 5.314841 15 N 6.499362 10.431673 11.168716 8.479832 8.108435 16 O 7.243822 11.189147 11.879211 9.396274 8.909746 17 C 5.754683 9.590393 10.387531 7.419529 7.234792 18 C 5.215835 8.441275 9.337383 5.857466 6.182475 19 H 5.351110 8.227168 9.144264 5.544545 6.073234 20 C 4.369005 8.195397 8.992690 6.066096 5.840325 21 C 4.028247 7.547108 8.406341 5.155641 5.213157 22 H 3.214289 6.627029 7.492576 4.234270 4.301958 23 Cl 8.310580 12.011922 12.853339 9.623109 9.663163 24 C 6.631673 10.289906 11.137072 7.898071 7.944701 25 C 6.413064 9.781933 10.669686 7.223045 7.496374 26 H 7.205354 10.420557 11.324132 7.788992 8.183379 6 7 8 9 10 6 N 0.000000 7 O 1.147079 0.000000 8 C 3.726277 4.826796 0.000000 9 H 4.474271 5.524691 0.930774 0.000000 10 Cl 2.971993 3.615369 4.488262 5.419002 0.000000 11 C 2.456887 3.503321 2.764579 3.695307 1.723699 12 C 3.718865 4.819218 2.390269 3.226918 2.696805 13 H 4.462836 5.512789 3.223823 3.990792 2.804287 14 Cl 5.437868 5.297760 6.282548 6.188222 8.365523 15 N 7.655665 7.138513 9.184150 9.146643 10.618432 16 O 8.659927 8.206442 9.898944 9.770734 11.631219 17 C 6.460940 5.838413 8.422784 8.518400 9.389280 18 C 4.581954 3.650985 7.537811 7.928522 7.251819 19 H 4.174547 3.124518 7.448104 7.937657 6.635034 20 C 5.188771 4.691029 7.030037 7.145799 8.149713 21 C 4.086637 3.431959 6.518220 6.806070 6.988864 22 H 3.216444 2.693766 5.622804 5.953533 6.158566 23 Cl 8.460437 7.600025 10.925611 11.103811 11.210073 24 C 6.755247 5.935521 9.220042 9.429890 9.550880 25 C 5.951501 5.001274 8.836554 9.175658 8.582276 26 H 6.450696 5.418860 9.542578 9.933971 8.908658 11 12 13 14 15 11 C 0.000000 12 C 1.376517 0.000000 13 H 2.011665 0.928204 0.000000 14 Cl 7.319196 8.044811 8.968827 0.000000 15 N 9.858201 10.756463 11.661918 2.971778 0.000000 16 O 10.784683 11.611108 12.527928 3.617150 1.145448 17 C 8.768101 9.767904 10.649342 2.686265 1.440056 18 C 7.037730 8.251471 9.036997 3.963828 4.201354 19 H 6.613028 7.892652 8.624678 4.690768 5.131897 20 C 7.430122 8.393813 9.282976 1.726920 2.468783 21 C 6.458415 7.548092 8.396485 2.695561 3.726913 22 H 5.549898 6.623198 7.475944 2.803119 4.469030 23 Cl 10.890720 12.022217 12.857057 5.367746 2.980069 24 C 9.174671 10.295946 11.134326 3.976718 2.472763 25 C 8.407660 9.619451 10.407222 4.484175 3.730856 26 H 8.899088 10.161165 10.909971 5.413837 4.475822 16 17 18 19 20 16 O 0.000000 17 C 2.585503 0.000000 18 C 5.346802 2.761298 0.000000 19 H 6.277346 3.691842 0.930545 0.000000 20 C 3.515430 1.395390 2.364646 3.201867 0.000000 21 C 4.826097 2.407706 1.369987 1.997004 1.369759 22 H 5.518097 3.244847 2.004308 2.291926 2.005224 23 Cl 3.625367 2.690354 3.961920 4.689345 3.977661 24 C 3.518870 1.398068 2.362733 3.200578 2.391012 25 C 4.829612 2.411280 1.370239 1.997375 2.757339 26 H 5.524284 3.251068 2.007501 2.295007 3.686975 21 22 23 24 25 21 C 0.000000 22 H 0.927157 0.000000 23 Cl 4.481487 5.408625 0.000000 24 C 2.753805 3.680917 1.727753 0.000000 25 C 2.391012 3.224529 2.693845 1.369759 0.000000 26 H 3.227417 3.992010 2.801640 2.008014 0.929674 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.245276 -2.399919 0.000000 2 6 0 -2.439887 -5.291321 0.000000 3 1 0 -2.439887 -6.221525 0.000000 4 6 0 -2.439887 -2.544443 0.000000 5 6 0 -1.242019 -3.261060 0.000000 6 7 0 -2.439887 -1.107399 0.000000 7 8 0 -2.439887 0.039680 -0.000000 8 6 0 -1.244736 -4.636812 0.000000 9 1 0 -0.444434 -5.112055 0.000000 10 17 0 -5.125050 -2.381228 0.000000 11 6 0 -3.637755 -3.252488 0.000000 12 6 0 -3.634992 -4.629002 0.000000 13 1 0 -4.435205 -5.099342 0.000000 14 17 0 2.857237 0.121784 -0.000000 15 7 0 4.142905 2.801060 -0.000000 16 8 0 5.288352 2.800114 -0.000000 17 6 0 2.702851 2.803608 -0.000000 18 6 0 -0.058445 2.807065 -0.000000 19 1 0 -0.988989 2.806900 -0.000000 20 6 0 1.980621 1.609667 -0.000000 21 6 0 0.610864 1.611704 -0.000000 22 1 0 0.140591 0.812665 -0.000000 23 17 0 2.857237 5.489530 -0.000000 24 6 0 1.980621 4.000680 -0.000000 25 6 0 0.610864 4.002716 -0.000000 26 1 0 0.140591 4.804675 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5330230 0.0875397 0.0751909 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1872.4279006473 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1872.4127587749 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27337 LenP2D= 59827. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 6.84D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (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 of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RwB97XD) = -2561.20215854 A.U. after 29 cycles NFock= 29 Conv=0.41D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (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 -- -101.71872-101.71858-101.71338-101.71202 -19.37883 Alpha occ. eigenvalues -- -19.37129 -14.59326 -14.58681 -10.41582 -10.41036 Alpha occ. eigenvalues -- -10.37070 -10.37014 -10.36449 -10.36433 -10.29961 Alpha occ. eigenvalues -- -10.29928 -10.29344 -10.29262 -10.28044 -10.27473 Alpha occ. eigenvalues -- -9.60421 -9.60408 -9.59887 -9.59750 -7.35074 Alpha occ. eigenvalues -- -7.35059 -7.34535 -7.34401 -7.34190 -7.34185 Alpha occ. eigenvalues -- -7.34175 -7.34174 -7.33656 -7.33655 -7.33520 Alpha occ. eigenvalues -- -7.33516 -1.34844 -1.34184 -1.05317 -1.04583 Alpha occ. eigenvalues -- -1.00009 -0.99298 -0.95362 -0.94767 -0.94604 Alpha occ. eigenvalues -- -0.94013 -0.86218 -0.85667 -0.82923 -0.82225 Alpha occ. eigenvalues -- -0.74100 -0.73365 -0.72722 -0.72153 -0.67993 Alpha occ. eigenvalues -- -0.67163 -0.63393 -0.62612 -0.62216 -0.62023 Alpha occ. eigenvalues -- -0.61522 -0.61296 -0.58176 -0.57763 -0.57396 Alpha occ. eigenvalues -- -0.56973 -0.55364 -0.54706 -0.53027 -0.52356 Alpha occ. eigenvalues -- -0.50297 -0.49766 -0.48705 -0.47801 -0.47250 Alpha occ. eigenvalues -- -0.46608 -0.42603 -0.42487 -0.41944 -0.41857 Alpha occ. eigenvalues -- -0.41586 -0.41032 -0.39117 -0.38361 -0.34191 Alpha occ. eigenvalues -- -0.33719 -0.26071 -0.25298 Alpha virt. eigenvalues -- -0.05075 -0.04204 0.02474 0.03242 0.04836 Alpha virt. eigenvalues -- 0.05309 0.05896 0.06626 0.12048 0.12701 Alpha virt. eigenvalues -- 0.13025 0.14479 0.15415 0.16564 0.16875 Alpha virt. eigenvalues -- 0.17055 0.17686 0.19004 0.19653 0.19892 Alpha virt. eigenvalues -- 0.20492 0.20561 0.22301 0.22600 0.23524 Alpha virt. eigenvalues -- 0.24345 0.26698 0.26884 0.27029 0.27299 Alpha virt. eigenvalues -- 0.27748 0.28042 0.29088 0.29437 0.30062 Alpha virt. eigenvalues -- 0.30257 0.31091 0.31427 0.31626 0.31925 Alpha virt. eigenvalues -- 0.32345 0.32488 0.33050 0.33933 0.34486 Alpha virt. eigenvalues -- 0.36217 0.37034 0.37537 0.37617 0.37976 Alpha virt. eigenvalues -- 0.39123 0.39505 0.39908 0.40064 0.40751 Alpha virt. eigenvalues -- 0.40818 0.40933 0.42138 0.42380 0.42624 Alpha virt. eigenvalues -- 0.42954 0.43406 0.43567 0.43584 0.45045 Alpha virt. eigenvalues -- 0.45812 0.46139 0.46706 0.46987 0.48003 Alpha virt. eigenvalues -- 0.48063 0.48225 0.49349 0.50212 0.50230 Alpha virt. eigenvalues -- 0.50508 0.51150 0.51154 0.51478 0.51826 Alpha virt. eigenvalues -- 0.52096 0.53080 0.53807 0.54095 0.54630 Alpha virt. eigenvalues -- 0.54898 0.56078 0.56815 0.56945 0.57198 Alpha virt. eigenvalues -- 0.58211 0.58225 0.59860 0.60165 0.61461 Alpha virt. eigenvalues -- 0.61560 0.62062 0.62535 0.63275 0.63894 Alpha virt. eigenvalues -- 0.65077 0.66292 0.67102 0.67364 0.67975 Alpha virt. eigenvalues -- 0.68491 0.68608 0.70612 0.70736 0.71081 Alpha virt. eigenvalues -- 0.71208 0.72119 0.72783 0.72804 0.73146 Alpha virt. eigenvalues -- 0.73695 0.75159 0.76220 0.77238 0.77650 Alpha virt. eigenvalues -- 0.78191 0.78595 0.79213 0.79795 0.80425 Alpha virt. eigenvalues -- 0.80500 0.80949 0.81423 0.82132 0.82482 Alpha virt. eigenvalues -- 0.83724 0.84121 0.84611 0.84766 0.86037 Alpha virt. eigenvalues -- 0.87328 0.88072 0.89128 0.90592 0.91441 Alpha virt. eigenvalues -- 0.93458 0.93743 0.93822 0.94485 0.94543 Alpha virt. eigenvalues -- 0.94938 0.95016 0.95445 0.96169 0.99139 Alpha virt. eigenvalues -- 1.00240 1.02182 1.03403 1.04606 1.04987 Alpha virt. eigenvalues -- 1.05306 1.06284 1.07055 1.07396 1.07886 Alpha virt. eigenvalues -- 1.08377 1.09014 1.11494 1.11962 1.12040 Alpha virt. eigenvalues -- 1.12634 1.12882 1.13390 1.15339 1.15866 Alpha virt. eigenvalues -- 1.16796 1.17739 1.18072 1.19015 1.20986 Alpha virt. eigenvalues -- 1.22578 1.25397 1.25428 1.25917 1.25928 Alpha virt. eigenvalues -- 1.26484 1.27841 1.28297 1.29622 1.32246 Alpha virt. eigenvalues -- 1.33015 1.33777 1.34609 1.34676 1.35128 Alpha virt. eigenvalues -- 1.37025 1.37712 1.38381 1.39850 1.40239 Alpha virt. eigenvalues -- 1.41253 1.42622 1.43020 1.43721 1.44042 Alpha virt. eigenvalues -- 1.45995 1.46669 1.47282 1.48522 1.49510 Alpha virt. eigenvalues -- 1.51097 1.51882 1.52590 1.53379 1.53537 Alpha virt. eigenvalues -- 1.54194 1.54518 1.55671 1.56329 1.56630 Alpha virt. eigenvalues -- 1.57530 1.58503 1.58848 1.60164 1.60757 Alpha virt. eigenvalues -- 1.61324 1.61789 1.64374 1.65295 1.66299 Alpha virt. eigenvalues -- 1.68316 1.68495 1.69340 1.70530 1.70562 Alpha virt. eigenvalues -- 1.71270 1.75194 1.77682 1.79000 1.80320 Alpha virt. eigenvalues -- 1.81089 1.81273 1.81641 1.81987 1.82459 Alpha virt. eigenvalues -- 1.83722 1.84817 1.85389 1.85767 1.86605 Alpha virt. eigenvalues -- 1.88013 1.88323 1.88574 1.88876 1.89229 Alpha virt. eigenvalues -- 1.89286 1.89898 1.90405 1.90802 1.91606 Alpha virt. eigenvalues -- 1.92717 1.94020 1.94432 1.94611 1.95042 Alpha virt. eigenvalues -- 1.95485 1.95762 1.96647 1.97800 1.98842 Alpha virt. eigenvalues -- 1.99601 2.00205 2.02371 2.04169 2.05770 Alpha virt. eigenvalues -- 2.06368 2.07085 2.08757 2.09966 2.10925 Alpha virt. eigenvalues -- 2.11337 2.12757 2.12950 2.13613 2.13643 Alpha virt. eigenvalues -- 2.14575 2.15361 2.15552 2.15882 2.15984 Alpha virt. eigenvalues -- 2.16155 2.16699 2.17353 2.17592 2.18011 Alpha virt. eigenvalues -- 2.19451 2.20474 2.20890 2.21185 2.21289 Alpha virt. eigenvalues -- 2.21361 2.22507 2.22534 2.22655 2.24571 Alpha virt. eigenvalues -- 2.24962 2.28267 2.28482 2.29328 2.29889 Alpha virt. eigenvalues -- 2.32052 2.32321 2.32558 2.32868 2.33100 Alpha virt. eigenvalues -- 2.34975 2.36496 2.37131 2.37498 2.38047 Alpha virt. eigenvalues -- 2.38914 2.39210 2.39661 2.40217 2.41185 Alpha virt. eigenvalues -- 2.42671 2.43095 2.43592 2.44145 2.44583 Alpha virt. eigenvalues -- 2.45643 2.48241 2.51138 2.51681 2.52099 Alpha virt. eigenvalues -- 2.53189 2.53626 2.53849 2.55573 2.61922 Alpha virt. eigenvalues -- 2.62735 2.63950 2.64810 2.64984 2.65554 Alpha virt. eigenvalues -- 2.69719 2.69836 2.70608 2.71998 2.75438 Alpha virt. eigenvalues -- 2.75938 2.77939 2.78423 2.81463 2.82337 Alpha virt. eigenvalues -- 2.82868 2.84705 2.85392 2.86347 2.87313 Alpha virt. eigenvalues -- 2.88217 2.88446 2.88961 2.89064 2.89302 Alpha virt. eigenvalues -- 2.90188 2.91292 2.92425 2.92958 2.95303 Alpha virt. eigenvalues -- 2.96074 2.97157 2.97529 2.98209 2.99279 Alpha virt. eigenvalues -- 2.99963 3.01017 3.01021 3.01794 3.03180 Alpha virt. eigenvalues -- 3.03373 3.03942 3.04056 3.04143 3.05073 Alpha virt. eigenvalues -- 3.06220 3.06700 3.11937 3.13143 3.16010 Alpha virt. eigenvalues -- 3.16720 3.18176 3.18793 3.19352 3.19871 Alpha virt. eigenvalues -- 3.20897 3.21281 3.21598 3.21965 3.22648 Alpha virt. eigenvalues -- 3.22923 3.23959 3.24225 3.24460 3.24873 Alpha virt. eigenvalues -- 3.24997 3.25668 3.26819 3.27107 3.27219 Alpha virt. eigenvalues -- 3.27255 3.28915 3.29987 3.37115 3.37326 Alpha virt. eigenvalues -- 3.37358 3.37572 3.37609 3.38875 3.40192 Alpha virt. eigenvalues -- 3.40798 3.41129 3.41719 3.42503 3.44689 Alpha virt. eigenvalues -- 3.44971 3.45535 3.46264 3.46726 3.47676 Alpha virt. eigenvalues -- 3.48946 3.49030 3.49553 3.51120 3.51403 Alpha virt. eigenvalues -- 3.51768 3.52503 3.52503 3.53446 3.54289 Alpha virt. eigenvalues -- 3.55040 3.57644 3.60195 3.60481 3.60646 Alpha virt. eigenvalues -- 3.63894 3.64787 3.64973 3.65826 3.71996 Alpha virt. eigenvalues -- 3.74235 3.81725 3.82944 3.83818 3.84024 Alpha virt. eigenvalues -- 3.84629 3.84805 3.85064 3.86011 3.89101 Alpha virt. eigenvalues -- 3.90058 3.90663 3.91552 3.92158 3.92421 Alpha virt. eigenvalues -- 3.92572 3.92885 3.98695 3.99360 3.99565 Alpha virt. eigenvalues -- 4.00404 4.00467 4.00831 4.01588 4.01859 Alpha virt. eigenvalues -- 4.02075 4.02381 4.03638 4.05162 4.09149 Alpha virt. eigenvalues -- 4.09503 4.09917 4.10204 4.10347 4.11218 Alpha virt. eigenvalues -- 4.11878 4.13854 4.15031 4.15196 4.16055 Alpha virt. eigenvalues -- 4.18431 4.21036 4.22000 4.23914 4.24158 Alpha virt. eigenvalues -- 4.27363 4.28227 4.32666 4.33144 4.34741 Alpha virt. eigenvalues -- 4.34745 4.35029 4.36270 4.40526 4.40736 Alpha virt. eigenvalues -- 4.41379 4.42077 4.42206 4.42389 4.43564 Alpha virt. eigenvalues -- 4.44631 4.49417 4.50242 4.51677 4.52030 Alpha virt. eigenvalues -- 4.52793 4.53629 4.53923 4.54763 4.54852 Alpha virt. eigenvalues -- 4.55481 4.56336 4.56699 4.56937 4.57623 Alpha virt. eigenvalues -- 4.60096 4.60841 4.65596 4.66194 4.68863 Alpha virt. eigenvalues -- 4.68925 4.69898 4.70445 4.74916 4.74975 Alpha virt. eigenvalues -- 4.83397 4.83708 4.85714 4.86415 4.87239 Alpha virt. eigenvalues -- 4.87862 4.91166 4.91973 4.93027 4.93535 Alpha virt. eigenvalues -- 4.94940 4.95261 5.06320 5.06789 5.11258 Alpha virt. eigenvalues -- 5.11750 5.13703 5.14439 5.14864 5.14896 Alpha virt. eigenvalues -- 5.16423 5.17096 5.17262 5.17422 5.19266 Alpha virt. eigenvalues -- 5.20146 5.29843 5.30105 5.31360 5.31882 Alpha virt. eigenvalues -- 5.49713 5.51159 5.56700 5.58803 5.64144 Alpha virt. eigenvalues -- 5.65143 5.69553 5.69780 5.69970 5.70785 Alpha virt. eigenvalues -- 5.73480 5.75315 5.76787 5.77689 5.83371 Alpha virt. eigenvalues -- 5.84195 5.84388 5.85235 5.93125 5.94038 Alpha virt. eigenvalues -- 5.94876 5.97340 6.10463 6.10624 6.11165 Alpha virt. eigenvalues -- 6.12554 6.28041 6.28649 6.30078 6.34951 Alpha virt. eigenvalues -- 6.40547 6.42420 6.46947 6.47671 6.68331 Alpha virt. eigenvalues -- 6.69202 6.75614 6.76569 6.96249 6.96980 Alpha virt. eigenvalues -- 7.09781 7.10866 7.21719 7.22137 7.35247 Alpha virt. eigenvalues -- 7.39943 7.54446 7.54909 8.11912 8.12479 Alpha virt. eigenvalues -- 8.12751 8.13323 8.17419 8.17799 8.19486 Alpha virt. eigenvalues -- 8.20072 8.20076 8.20606 8.20984 8.21121 Alpha virt. eigenvalues -- 8.34627 8.35074 8.35645 8.35990 8.40289 Alpha virt. eigenvalues -- 8.40512 8.46459 8.46648 10.81019 10.82145 Alpha virt. eigenvalues -- 10.82728 10.84840 10.91961 10.92718 10.95431 Alpha virt. eigenvalues -- 10.99499 11.47754 11.48128 11.49262 11.50708 Alpha virt. eigenvalues -- 22.49961 22.52014 22.95988 22.97387 23.15731 Alpha virt. eigenvalues -- 23.17160 23.43838 23.46401 23.57969 23.58247 Alpha virt. eigenvalues -- 24.31166 24.32368 26.19831 26.23487 26.36933 Alpha virt. eigenvalues -- 26.40928 33.03347 33.04823 44.16636 44.18469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.834435 0.010682 -0.000380 -0.089383 0.334241 0.016446 2 C 0.010682 5.227073 0.440325 -0.185568 0.085793 0.000698 3 H -0.000380 0.440325 0.392313 -0.002081 0.008171 0.000032 4 C -0.089383 -0.185568 -0.002081 5.103842 0.132923 0.347139 5 C 0.334241 0.085793 0.008171 0.132923 5.244306 -0.059225 6 N 0.016446 0.000698 0.000032 0.347139 -0.059225 6.550642 7 O -0.005494 0.000153 -0.000001 -0.046040 0.012462 0.176709 8 C -0.039347 0.353550 -0.032870 0.100221 0.333889 0.005952 9 H 0.003536 -0.044127 -0.003687 0.022895 -0.059136 -0.000060 10 Cl -0.000247 0.013344 -0.000279 -0.083407 0.011594 0.014488 11 C 0.008254 0.098051 0.008109 0.128344 0.170414 -0.061996 12 C -0.001038 0.335797 -0.032223 0.132668 -0.142806 0.004973 13 H 0.000013 -0.046544 -0.003702 0.023245 -0.007800 -0.000029 14 Cl -0.000739 0.000000 -0.000000 0.000090 0.000247 -0.000012 15 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000303 0.000000 0.000000 0.000002 -0.000004 -0.000009 18 C -0.001137 0.000000 -0.000000 0.000000 0.000012 0.000038 19 H -0.000095 0.000000 -0.000000 0.000073 -0.000009 -0.000360 20 C 0.000154 -0.000000 0.000000 0.000162 -0.000100 -0.000258 21 C -0.010298 0.000004 -0.000000 0.000656 -0.000067 -0.003102 22 H 0.016238 -0.000009 0.000000 -0.001522 0.000063 0.003352 23 Cl 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C -0.000036 -0.000000 -0.000000 -0.000000 0.000001 0.000002 25 C 0.000062 0.000000 0.000000 -0.000000 -0.000002 -0.000019 26 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 8 9 10 11 12 1 Cl -0.005494 -0.039347 0.003536 -0.000247 0.008254 -0.001038 2 C 0.000153 0.353550 -0.044127 0.013344 0.098051 0.335797 3 H -0.000001 -0.032870 -0.003687 -0.000279 0.008109 -0.032223 4 C -0.046040 0.100221 0.022895 -0.083407 0.128344 0.132668 5 C 0.012462 0.333889 -0.059136 0.011594 0.170414 -0.142806 6 N 0.176709 0.005952 -0.000060 0.014488 -0.061996 0.004973 7 O 8.003999 -0.000344 -0.000006 -0.005406 0.012774 -0.000406 8 C -0.000344 5.073212 0.451008 -0.002570 -0.138144 0.040074 9 H -0.000006 0.451008 0.419582 0.000001 -0.007113 0.012674 10 Cl -0.005406 -0.002570 0.000001 16.817538 0.346989 -0.050189 11 C 0.012774 -0.138144 -0.007113 0.346989 5.312918 0.274514 12 C -0.000406 0.040074 0.012674 -0.050189 0.274514 5.124696 13 H -0.000006 0.013655 0.000073 0.003704 -0.062477 0.455614 14 Cl 0.000009 -0.000045 0.000001 -0.000000 0.000000 0.000000 15 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 16 O 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 17 C -0.000067 -0.000000 -0.000000 0.000000 0.000000 -0.000000 18 C -0.001335 0.000001 0.000000 -0.000001 0.000002 -0.000000 19 H 0.002846 -0.000001 -0.000000 -0.000003 0.000005 -0.000000 20 C -0.000277 -0.000005 -0.000001 0.000000 0.000004 0.000000 21 C -0.001222 -0.000050 0.000001 -0.000013 0.000030 -0.000000 22 H 0.003533 0.000115 -0.000001 0.000030 -0.000116 0.000004 23 Cl 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 24 C 0.000041 0.000000 0.000000 0.000000 -0.000000 0.000000 25 C -0.000470 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000011 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 Cl 0.000013 -0.000739 -0.000000 0.000000 0.000303 -0.001137 2 C -0.046544 0.000000 0.000000 0.000000 0.000000 0.000000 3 H -0.003702 -0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.023245 0.000090 0.000000 0.000000 0.000002 0.000000 5 C -0.007800 0.000247 -0.000000 0.000000 -0.000004 0.000012 6 N -0.000029 -0.000012 -0.000000 0.000000 -0.000009 0.000038 7 O -0.000006 0.000009 -0.000000 0.000000 -0.000067 -0.001335 8 C 0.013655 -0.000045 -0.000000 -0.000000 -0.000000 0.000001 9 H 0.000073 0.000001 -0.000000 0.000000 -0.000000 0.000000 10 Cl 0.003704 -0.000000 -0.000000 0.000000 0.000000 -0.000001 11 C -0.062477 0.000000 0.000000 -0.000000 0.000000 0.000002 12 C 0.455614 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.418105 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 Cl 0.000000 16.837222 0.011616 -0.004887 -0.073852 0.016760 15 N -0.000000 0.011616 6.521090 0.203301 0.361423 0.000505 16 O 0.000000 -0.004887 0.203301 7.960530 -0.049578 0.000263 17 C -0.000000 -0.073852 0.361423 -0.049578 5.102150 -0.235933 18 C -0.000000 0.016760 0.000505 0.000263 -0.235933 5.371500 19 H -0.000000 0.000014 0.000016 -0.000000 -0.003518 0.448276 20 C 0.000000 0.359990 -0.060586 0.012476 0.067026 0.193076 21 C 0.000000 -0.067196 0.006002 -0.000822 0.154712 0.259140 22 H 0.000000 -0.010539 -0.000039 -0.000018 0.028967 -0.069768 23 Cl 0.000000 -0.000253 0.012031 -0.005098 -0.081453 0.016132 24 C 0.000000 0.010614 -0.061632 0.012946 0.103654 0.161937 25 C -0.000000 -0.003246 0.005695 -0.000602 0.167833 0.257636 26 H -0.000000 -0.000002 -0.000023 -0.000008 0.024857 -0.052264 19 20 21 22 23 24 1 Cl -0.000095 0.000154 -0.010298 0.016238 0.000000 -0.000036 2 C 0.000000 -0.000000 0.000004 -0.000009 -0.000000 -0.000000 3 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 C 0.000073 0.000162 0.000656 -0.001522 -0.000000 -0.000000 5 C -0.000009 -0.000100 -0.000067 0.000063 0.000000 0.000001 6 N -0.000360 -0.000258 -0.003102 0.003352 0.000000 0.000002 7 O 0.002846 -0.000277 -0.001222 0.003533 0.000000 0.000041 8 C -0.000001 -0.000005 -0.000050 0.000115 0.000000 0.000000 9 H -0.000000 -0.000001 0.000001 -0.000001 0.000000 0.000000 10 Cl -0.000003 0.000000 -0.000013 0.000030 0.000000 0.000000 11 C 0.000005 0.000004 0.000030 -0.000116 -0.000000 -0.000000 12 C -0.000000 0.000000 -0.000000 0.000004 0.000000 0.000000 13 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Cl 0.000014 0.359990 -0.067196 -0.010539 -0.000253 0.010614 15 N 0.000016 -0.060586 0.006002 -0.000039 0.012031 -0.061632 16 O -0.000000 0.012476 -0.000822 -0.000018 -0.005098 0.012946 17 C -0.003518 0.067026 0.154712 0.028967 -0.081453 0.103654 18 C 0.448276 0.193076 0.259140 -0.069768 0.016132 0.161937 19 H 0.383270 0.009670 -0.031269 -0.006420 -0.000205 0.010637 20 C 0.009670 5.376560 0.232934 -0.076982 0.014586 0.220968 21 C -0.031269 0.232934 5.171337 0.443069 -0.004125 -0.197345 22 H -0.006420 -0.076982 0.443069 0.473150 -0.000050 -0.010793 23 Cl -0.000205 0.014586 -0.004125 -0.000050 16.828847 0.344322 24 C 0.010637 0.220968 -0.197345 -0.010793 0.344322 5.355549 25 C -0.035659 -0.189389 0.086909 0.016650 -0.055561 0.226815 26 H -0.003955 -0.009400 0.017327 0.000201 0.003268 -0.069939 25 26 1 Cl 0.000062 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 C -0.000000 -0.000000 5 C -0.000002 -0.000000 6 N -0.000019 -0.000000 7 O -0.000470 -0.000011 8 C -0.000000 -0.000000 9 H -0.000000 -0.000000 10 Cl -0.000000 -0.000000 11 C 0.000000 0.000000 12 C -0.000000 -0.000000 13 H -0.000000 -0.000000 14 Cl -0.003246 -0.000002 15 N 0.005695 -0.000023 16 O -0.000602 -0.000008 17 C 0.167833 0.024857 18 C 0.257636 -0.052264 19 H -0.035659 -0.003955 20 C -0.189389 -0.009400 21 C 0.086909 0.017327 22 H 0.016650 0.000201 23 Cl -0.055561 0.003268 24 C 0.226815 -0.069939 25 C 5.165164 0.462376 26 H 0.462376 0.425045 Mulliken charges: 1 1 Cl -0.076169 2 C -0.289219 3 H 0.226274 4 C 0.415741 5 C -0.064967 6 N 0.004600 7 O -0.151443 8 C -0.158302 9 H 0.204361 10 Cl -0.065574 11 C -0.090563 12 C -0.154351 13 H 0.206151 14 Cl -0.075792 15 N 0.000603 16 O -0.128504 17 C 0.433488 18 C -0.364842 19 H 0.226687 20 C -0.150608 21 C -0.056612 22 H 0.190885 23 Cl -0.072441 24 C -0.107740 25 C -0.104190 26 H 0.202527 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.076169 2 C -0.062945 4 C 0.415741 5 C -0.064967 6 N 0.004600 7 O -0.151443 8 C 0.046059 10 Cl -0.065574 11 C -0.090563 12 C 0.051799 14 Cl -0.075792 15 N 0.000603 16 O -0.128504 17 C 0.433488 18 C -0.138156 20 C -0.150608 21 C 0.134273 23 Cl -0.072441 24 C -0.107740 25 C 0.098337 Electronic spatial extent (au): = 12426.0897 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0929 Y= -2.2876 Z= -0.0000 Tot= 3.1005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -144.4545 YY= -122.8173 ZZ= -143.3035 XY= -0.5563 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5961 YY= 14.0411 ZZ= -6.4451 XY= -0.5563 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.8691 YYY= -92.8070 ZZZ= -0.0000 XYY= -52.3940 XXY= -30.2985 XXZ= -0.0000 XZZ= 8.5045 YZZ= 8.2752 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7242.3178 YYYY= -8305.3834 ZZZZ= -152.9109 XXXY= -2873.0816 XXXZ= 0.0000 YYYX= -2651.7390 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2570.0825 XXZZ= -1236.3581 YYZZ= -1600.4314 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -976.3590 N-N= 1.872412758775D+03 E-N=-9.802980181895D+03 KE= 2.557544311603D+03 Symmetry A' KE= 2.342996621652D+03 Symmetry A" KE= 2.145476899517D+02 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27337 LenP2D= 59827. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000646507 -0.006718486 -0.000000000 2 6 -0.086169791 -0.094885592 -0.000000000 3 1 0.106890569 0.123824093 0.000000000 4 6 -0.047064850 -0.057324638 -0.000000000 5 6 0.006629654 -0.009257466 -0.000000000 6 7 0.099582759 0.113678084 0.000000000 7 8 -0.049059223 -0.056059999 -0.000000000 8 6 -0.158761632 0.013819307 0.000000000 9 1 0.158618409 -0.032179224 -0.000000000 10 17 -0.003819251 -0.001191825 -0.000000000 11 6 -0.010602099 0.008648176 0.000000000 12 6 0.039226877 -0.158107264 -0.000000000 13 1 -0.055349309 0.156535155 0.000000000 14 17 0.003706110 -0.000637038 -0.000000000 15 7 -0.118344888 0.102211558 0.000000000 16 8 0.057156512 -0.049611372 -0.000000000 17 6 0.054046023 -0.048781953 -0.000000000 18 6 0.101949544 -0.088905606 -0.000000000 19 1 -0.122484235 0.107064542 0.000000000 20 6 0.015735997 0.003337078 0.000000000 21 6 -0.024777907 -0.160311709 -0.000000000 22 1 0.033764155 0.163749657 0.000000000 23 17 0.000917360 -0.003065171 -0.000000000 24 6 0.000349766 -0.016973342 -0.000000000 25 6 0.152663890 0.046180204 0.000000000 26 1 -0.154157930 -0.055037171 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.163749657 RMS 0.068917125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.167834437 RMS 0.039338929 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01162 0.01162 0.01630 Eigenvalues --- 0.01804 0.02132 0.02204 0.02209 0.02280 Eigenvalues --- 0.02296 0.02306 0.02332 0.02387 0.02389 Eigenvalues --- 0.02413 0.02463 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02491 0.02524 0.02559 0.04272 Eigenvalues --- 0.04640 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22078 0.22080 Eigenvalues --- 0.23478 0.23481 0.24904 0.24907 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.32747 0.32836 0.33183 0.33741 Eigenvalues --- 0.39578 0.39994 0.43169 0.43563 0.44330 Eigenvalues --- 0.44469 0.47727 0.48058 0.49400 0.49817 Eigenvalues --- 0.50296 0.50968 0.51023 0.51834 0.62266 Eigenvalues --- 0.62324 0.62409 0.62543 0.62916 0.63183 Eigenvalues --- 1.36637 1.37810 RFO step: Lambda=-2.22790055D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.03843995 RMS(Int)= 0.00010283 Iteration 2 RMS(Cart)= 0.00016253 RMS(Int)= 0.00000338 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000338 ClnCor: largest displacement from symmetrization is 1.03D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24770 0.00615 0.00000 0.00634 0.00634 3.25404 R2 1.75783 0.16358 0.00000 0.11161 0.11161 1.86944 R3 2.57500 0.02652 0.00000 0.02106 0.02107 2.59607 R4 2.58205 0.02215 0.00000 0.01785 0.01786 2.59991 R5 2.63780 0.00475 0.00000 0.00343 0.00342 2.64121 R6 2.71562 -0.07639 0.00000 -0.07088 -0.07088 2.64474 R7 2.62952 0.00940 0.00000 0.00725 0.00725 2.63676 R8 2.59980 0.00530 0.00000 0.00425 0.00425 2.60404 R9 2.16766 0.07474 0.00000 0.02718 0.02718 2.19484 R10 5.09048 0.00094 0.00000 0.00228 0.00228 5.09276 R11 1.75891 0.16182 0.00000 0.11060 0.11060 1.86950 R12 3.25732 0.00353 0.00000 0.00368 0.00368 3.26100 R13 2.60124 0.00445 0.00000 0.00356 0.00357 2.60481 R14 1.75405 0.16601 0.00000 0.11260 0.11260 1.86665 R15 3.26341 0.00331 0.00000 0.00347 0.00347 3.26688 R16 2.16458 0.07568 0.00000 0.02732 0.02732 2.19190 R17 2.72131 -0.08069 0.00000 -0.07537 -0.07537 2.64594 R18 2.63690 0.00634 0.00000 0.00491 0.00491 2.64182 R19 2.64197 0.00382 0.00000 0.00276 0.00276 2.64473 R20 1.75847 0.16268 0.00000 0.11111 0.11111 1.86959 R21 2.58890 0.01909 0.00000 0.01550 0.01550 2.60440 R22 2.58938 0.01947 0.00000 0.01577 0.01577 2.60515 R23 2.58847 0.00991 0.00000 0.00785 0.00785 2.59632 R24 1.75207 0.16783 0.00000 0.11348 0.11348 1.86555 R25 3.26498 0.00285 0.00000 0.00299 0.00299 3.26797 R26 2.58847 0.00920 0.00000 0.00721 0.00721 2.59568 R27 1.75683 0.16366 0.00000 0.11149 0.11149 1.86832 A1 2.07182 0.00546 0.00000 0.00636 0.00635 2.07817 A2 2.07685 0.00433 0.00000 0.00464 0.00464 2.08149 A3 2.13451 -0.00979 0.00000 -0.01100 -0.01099 2.12352 A4 2.10992 -0.00566 0.00000 -0.00606 -0.00605 2.10387 A5 2.06862 0.00894 0.00000 0.00921 0.00919 2.07782 A6 2.10464 -0.00328 0.00000 -0.00315 -0.00314 2.10149 A7 2.07763 -0.00247 0.00000 -0.00261 -0.00261 2.07503 A8 2.09760 0.00658 0.00000 0.00846 0.00846 2.10607 A9 2.10795 -0.00411 0.00000 -0.00585 -0.00586 2.10209 A10 1.86184 0.00241 0.00000 0.00364 0.00364 1.86548 A11 2.07380 0.00442 0.00000 0.00670 0.00670 2.08050 A12 2.10469 0.00063 0.00000 0.00094 0.00093 2.10563 A13 2.10469 -0.00505 0.00000 -0.00763 -0.00764 2.09706 A14 2.07784 -0.00185 0.00000 -0.00183 -0.00183 2.07601 A15 2.10263 -0.00242 0.00000 -0.00381 -0.00382 2.09881 A16 2.10272 0.00427 0.00000 0.00565 0.00565 2.10837 A17 2.07886 0.00296 0.00000 0.00475 0.00476 2.08363 A18 2.10416 0.00093 0.00000 0.00126 0.00125 2.10541 A19 2.10017 -0.00389 0.00000 -0.00601 -0.00602 2.09415 A20 2.11305 -0.00480 0.00000 -0.00519 -0.00519 2.10786 A21 2.11543 -0.00566 0.00000 -0.00625 -0.00625 2.10919 A22 2.05470 0.01046 0.00000 0.01144 0.01144 2.06614 A23 2.08105 0.00307 0.00000 0.00327 0.00327 2.08431 A24 2.08130 0.00366 0.00000 0.00416 0.00416 2.08546 A25 2.12084 -0.00674 0.00000 -0.00742 -0.00742 2.11342 A26 2.06515 -0.00057 0.00000 -0.00042 -0.00042 2.06473 A27 2.10470 0.00523 0.00000 0.00667 0.00667 2.11137 A28 2.11333 -0.00465 0.00000 -0.00626 -0.00626 2.10708 A29 2.08271 0.00238 0.00000 0.00388 0.00389 2.08660 A30 2.09921 -0.00023 0.00000 -0.00050 -0.00050 2.09870 A31 2.10127 -0.00214 0.00000 -0.00338 -0.00339 2.09788 A32 2.39380 -0.00256 0.00000 -0.00313 -0.00313 2.39067 A33 2.06659 0.00010 0.00000 0.00050 0.00050 2.06709 A34 2.11515 -0.00498 0.00000 -0.00684 -0.00684 2.10831 A35 2.10144 0.00488 0.00000 0.00634 0.00634 2.10778 A36 2.07964 0.00353 0.00000 0.00519 0.00519 2.08483 A37 2.10090 0.00091 0.00000 0.00143 0.00143 2.10234 A38 2.10265 -0.00443 0.00000 -0.00663 -0.00663 2.09602 A39 3.14159 0.00089 0.00000 0.00191 0.00191 3.14350 A40 3.14254 -0.00007 0.00000 -0.00017 -0.00017 3.14237 A41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.167834 0.000450 NO RMS Force 0.039339 0.000300 NO Maximum Displacement 0.150538 0.001800 NO RMS Displacement 0.038416 0.001200 NO Predicted change in Energy=-1.015674D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.758630 1.659219 0.000000 2 6 0 1.631892 5.625691 0.000000 3 1 0 2.278134 6.374702 0.000000 4 6 0 -0.168328 3.538318 0.000000 5 6 0 1.207196 3.290498 0.000000 6 7 0 -1.082001 2.478178 0.000000 7 8 0 -1.841925 1.599825 0.000000 8 6 0 2.104952 4.335927 0.000000 9 1 0 3.077679 4.155614 0.000000 10 17 0 -2.317701 5.161799 0.000000 11 6 0 -0.618846 4.858900 0.000000 12 6 0 0.283830 5.900616 0.000000 13 1 0 -0.039461 6.834001 0.000000 14 17 0 2.092599 -2.014322 -0.000000 15 7 0 1.256680 -4.844695 -0.000000 16 8 0 2.131233 -5.606623 -0.000000 17 6 0 0.200257 -3.925759 -0.000000 18 6 0 -1.887725 -2.108611 -0.000000 19 1 0 -2.633203 -1.458180 -0.000000 20 6 0 0.448951 -2.550069 -0.000000 21 6 0 -0.588368 -1.649176 -0.000000 22 1 0 -0.403823 -0.679371 -0.000000 23 17 0 -1.439023 -6.062805 -0.000000 24 6 0 -1.129761 -4.361349 -0.000000 25 6 0 -2.165328 -3.458958 -0.000000 26 1 0 -3.101042 -3.778195 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 3.968497 0.000000 3 H 4.744014 0.989266 0.000000 4 C 2.691502 2.756432 3.745698 0.000000 5 C 1.721962 2.373498 3.264847 1.397670 0.000000 6 N 2.956329 4.155966 5.145232 1.399534 2.429051 7 O 3.601045 5.317425 6.306690 2.560993 3.486476 8 C 2.699020 1.373781 2.046117 2.409145 1.378001 9 H 2.823452 2.061898 2.358734 3.304181 2.060857 10 Cl 5.374435 3.976743 4.753193 2.693603 3.990823 11 C 3.986270 2.377770 3.269579 1.395315 2.407138 12 C 4.490488 1.375811 2.049879 2.405182 2.768631 13 H 5.478275 2.062385 2.362668 3.298201 3.756403 14 Cl 3.688690 7.653891 8.391076 5.995298 5.378202 15 N 6.523254 10.477107 11.265800 8.503267 8.135344 16 O 7.275389 11.243408 11.982226 9.429630 8.944977 17 C 5.798319 9.658146 10.507953 7.473172 7.286172 18 C 5.243324 8.497478 9.450978 5.902892 6.223256 19 H 5.385756 8.268752 9.245284 5.571409 6.107259 20 C 4.408329 8.260896 9.110294 6.119599 5.889581 21 C 4.056337 7.606132 8.520531 5.204472 5.255895 22 H 3.185154 6.625552 7.546711 4.224258 4.284302 23 Cl 8.357908 12.085175 12.981095 9.684845 9.720430 24 C 6.677577 10.361838 11.263949 7.957957 8.000758 25 C 6.449277 9.846305 10.790979 7.276667 7.545136 26 H 7.292591 10.527760 11.489859 7.882396 8.278124 6 7 8 9 10 6 N 0.000000 7 O 1.161459 0.000000 8 C 3.688889 4.802509 0.000000 9 H 4.485168 5.543876 0.989298 0.000000 10 Cl 2.954450 3.593608 4.499102 5.488400 0.000000 11 C 2.425356 3.481019 2.773549 3.762832 1.725647 12 C 3.684912 4.797462 2.400986 3.294028 2.704407 13 H 4.478849 5.535835 3.292245 4.109783 2.826064 14 Cl 5.500967 5.342521 6.350261 6.248079 8.423031 15 N 7.687255 7.150747 9.219728 9.182680 10.625729 16 O 8.699935 8.229148 9.942585 9.808009 11.651263 17 C 6.531048 5.890890 8.478403 8.578354 9.429942 18 C 4.657018 3.708718 7.581130 7.993482 7.283113 19 H 4.230973 3.158720 7.484770 8.008049 6.627492 20 C 5.256146 4.740225 7.082322 7.202528 8.193123 21 C 4.156768 3.482443 6.563187 6.865529 7.027088 22 H 3.229557 2.694971 5.607777 5.958015 6.146722 23 Cl 8.548441 7.673215 10.986054 11.172139 11.258943 24 C 6.839693 6.003563 9.279330 9.499537 9.596954 25 C 6.035162 5.069110 8.887943 9.245044 8.622103 26 H 6.574095 5.523447 9.640609 10.055940 8.974247 11 12 13 14 15 11 C 0.000000 12 C 1.378404 0.000000 13 H 2.058327 0.987787 0.000000 14 Cl 7.388715 8.118983 9.101565 0.000000 15 N 9.883185 10.789261 11.750401 2.951233 0.000000 16 O 10.820818 11.654589 12.628580 3.592509 1.159904 17 C 8.822764 9.826730 10.762430 2.689712 1.400169 18 C 7.082108 8.298395 9.131614 3.981441 4.168146 19 H 6.630469 7.915867 8.688369 4.758413 5.157487 20 C 7.485520 8.452298 9.396771 1.728758 2.432640 21 C 6.508147 7.600005 8.500916 2.705719 3.689925 22 H 5.542443 6.615821 7.522201 2.830939 4.484105 23 Cl 10.952457 12.086838 12.972523 5.372389 2.958141 24 C 9.234393 10.358868 11.248315 3.986494 2.434896 25 C 8.460400 9.674709 10.510200 4.496322 3.691937 26 H 8.986696 10.253621 11.044997 5.484994 4.486331 16 17 18 19 20 16 O 0.000000 17 C 2.560073 0.000000 18 C 5.328050 2.767977 0.000000 19 H 6.317391 3.757318 0.989342 0.000000 20 C 3.488925 1.397988 2.378012 3.269846 0.000000 21 C 4.801835 2.409307 1.378191 2.053736 1.373914 22 H 5.541148 3.302113 2.060265 2.361499 2.055903 23 Cl 3.599282 2.693362 3.979571 4.756957 3.987951 24 C 3.490672 1.399530 2.376834 3.269362 2.402720 25 C 4.803426 2.411202 1.378587 2.054756 2.767766 26 H 5.542550 3.304595 2.063892 2.366716 3.756427 21 22 23 24 25 21 C 0.000000 22 H 0.987207 0.000000 23 Cl 4.494856 5.482062 0.000000 24 C 2.765680 3.752858 1.729334 0.000000 25 C 2.400440 3.290745 2.703246 1.373575 0.000000 26 H 3.293365 4.108248 2.825200 2.055729 0.988673 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.641489 -2.336425 -0.000000 2 6 0 -1.518185 -5.665805 -0.000000 3 1 0 -1.352403 -6.641081 -0.000000 4 6 0 -1.979549 -2.948259 -0.000000 5 6 0 -0.674076 -3.447479 -0.000000 6 7 0 -2.213331 -1.568388 -0.000000 7 8 0 -2.409527 -0.423620 -0.000000 8 6 0 -0.446310 -4.806526 -0.000000 9 1 0 0.479497 -5.155226 -0.000000 10 17 0 -4.658765 -3.226288 -0.000000 11 6 0 -3.048067 -3.845572 -0.000000 12 6 0 -2.814170 -5.203986 -0.000000 13 1 0 -3.573561 -5.835689 -0.000000 14 17 0 2.827047 0.635068 0.000000 15 7 0 3.575263 3.489879 0.000000 16 8 0 4.717816 3.689755 0.000000 17 6 0 2.195853 3.249670 0.000000 18 6 0 -0.530969 2.774132 0.000000 19 1 0 -1.505387 2.602937 0.000000 20 6 0 1.697295 1.943603 0.000000 21 6 0 0.343567 1.708957 0.000000 22 1 0 0.000000 0.783462 0.000000 23 17 0 1.897926 5.926504 0.000000 24 6 0 1.282744 4.310290 0.000000 25 6 0 -0.070260 4.073457 0.000000 26 1 0 -0.706054 4.830583 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5330777 0.0864892 0.0744156 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1865.9377255423 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1865.9227325456 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27245 LenP2D= 59647. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 7.47D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.996295 -0.000000 -0.000000 -0.086004 Ang= -9.87 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RwB97XD) = -2561.29931038 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0018 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27245 LenP2D= 59647. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000724407 -0.004628654 -0.000000000 2 6 -0.040480324 -0.044825700 -0.000000000 3 1 0.053808971 0.062925740 0.000000000 4 6 -0.038734017 -0.046544611 -0.000000000 5 6 0.008637622 -0.004363857 -0.000000000 6 7 0.064559788 0.074615769 0.000000000 7 8 -0.027138056 -0.031137622 -0.000000000 8 6 -0.084043392 0.007389571 0.000000000 9 1 0.080463737 -0.017201062 -0.000000000 10 17 -0.002420582 -0.001210064 0.000000000 11 6 -0.006276035 0.009734429 0.000000000 12 6 0.021252036 -0.082982395 -0.000000000 13 1 -0.029375938 0.078763701 0.000000000 14 17 0.002143542 -0.000593875 -0.000000000 15 7 -0.077356005 0.066994144 0.000000000 16 8 0.031864345 -0.027735354 -0.000000000 17 6 0.044233931 -0.039601062 -0.000000000 18 6 0.049063822 -0.043157536 -0.000000000 19 1 -0.061928048 0.054357511 0.000000000 20 6 0.009282479 0.006371874 0.000000000 21 6 -0.014111682 -0.083359923 -0.000000000 22 1 0.018518483 0.082183528 0.000000000 23 17 0.000944055 -0.001631003 -0.000000000 24 6 -0.003980511 -0.011033814 -0.000000000 25 6 0.079666496 0.025614802 -0.000000000 26 1 -0.077870307 -0.028944538 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.084043392 RMS 0.037455034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084634948 RMS 0.020859826 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.72D-02 DEPred=-1.02D-01 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.57D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.523 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.74327. Iteration 1 RMS(Cart)= 0.06691311 RMS(Int)= 0.00028669 Iteration 2 RMS(Cart)= 0.00049524 RMS(Int)= 0.00001616 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001616 ClnCor: largest displacement from symmetrization is 6.35D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25404 0.00415 0.01105 0.00000 0.01105 3.26509 R2 1.86944 0.08279 0.19457 0.00000 0.19457 2.06401 R3 2.59607 0.01436 0.03672 0.00000 0.03676 2.63283 R4 2.59991 0.01206 0.03113 0.00000 0.03117 2.63108 R5 2.64121 0.00533 0.00596 0.00000 0.00592 2.64713 R6 2.64474 -0.05726 -0.12357 0.00000 -0.12357 2.52117 R7 2.63676 0.00784 0.01263 0.00000 0.01260 2.64936 R8 2.60404 0.00228 0.00740 0.00000 0.00739 2.61144 R9 2.19484 0.04141 0.04737 0.00000 0.04737 2.24221 R10 5.09276 0.00070 0.00397 0.00000 0.00397 5.09673 R11 1.86950 0.08225 0.19280 0.00000 0.19280 2.06230 R12 3.26100 0.00217 0.00642 0.00000 0.00642 3.26742 R13 2.60481 0.00189 0.00622 0.00000 0.00622 2.61103 R14 1.86665 0.08404 0.19629 0.00000 0.19629 2.06293 R15 3.26688 0.00185 0.00606 0.00000 0.00606 3.27294 R16 2.19190 0.04224 0.04762 0.00000 0.04762 2.23952 R17 2.64594 -0.06009 -0.13140 0.00000 -0.13140 2.51454 R18 2.64182 0.00619 0.00856 0.00000 0.00856 2.65037 R19 2.64473 0.00469 0.00481 0.00000 0.00481 2.64953 R20 1.86959 0.08240 0.19370 0.00000 0.19370 2.06328 R21 2.60440 0.01012 0.02703 0.00000 0.02704 2.63144 R22 2.60515 0.01023 0.02750 0.00000 0.02750 2.63265 R23 2.59632 0.00502 0.01369 0.00000 0.01369 2.61001 R24 1.86555 0.08463 0.19782 0.00000 0.19782 2.06338 R25 3.26797 0.00144 0.00521 0.00000 0.00521 3.27318 R26 2.59568 0.00511 0.01257 0.00000 0.01257 2.60825 R27 1.86832 0.08305 0.19436 0.00000 0.19436 2.06268 A1 2.07817 0.00382 0.01107 0.00000 0.01103 2.08921 A2 2.08149 0.00314 0.00808 0.00000 0.00804 2.08953 A3 2.12352 -0.00696 -0.01915 0.00000 -0.01908 2.10445 A4 2.10387 -0.00271 -0.01055 0.00000 -0.01051 2.09336 A5 2.07782 0.00346 0.01603 0.00000 0.01595 2.09377 A6 2.10149 -0.00075 -0.00548 0.00000 -0.00544 2.09605 A7 2.07503 -0.00227 -0.00454 0.00000 -0.00452 2.07051 A8 2.10607 0.00478 0.01475 0.00000 0.01477 2.12084 A9 2.10209 -0.00251 -0.01021 0.00000 -0.01026 2.09184 A10 1.86548 0.00098 0.00634 0.00000 0.00634 1.87182 A11 2.08050 0.00421 0.01168 0.00000 0.01171 2.09221 A12 2.10563 -0.00001 0.00163 0.00000 0.00162 2.10724 A13 2.09706 -0.00421 -0.01331 0.00000 -0.01332 2.08373 A14 2.07601 -0.00183 -0.00319 0.00000 -0.00318 2.07283 A15 2.09881 -0.00161 -0.00666 0.00000 -0.00668 2.09213 A16 2.10837 0.00344 0.00985 0.00000 0.00986 2.11822 A17 2.08363 0.00341 0.00831 0.00000 0.00835 2.09198 A18 2.10541 0.00014 0.00218 0.00000 0.00216 2.10757 A19 2.09415 -0.00355 -0.01049 0.00000 -0.01051 2.08364 A20 2.10786 -0.00203 -0.00905 0.00000 -0.00904 2.09882 A21 2.10919 -0.00262 -0.01089 0.00000 -0.01088 2.09831 A22 2.06614 0.00466 0.01994 0.00000 0.01992 2.08606 A23 2.08431 0.00223 0.00569 0.00000 0.00569 2.09000 A24 2.08546 0.00269 0.00725 0.00000 0.00724 2.09270 A25 2.11342 -0.00492 -0.01294 0.00000 -0.01293 2.10049 A26 2.06473 -0.00051 -0.00073 0.00000 -0.00073 2.06400 A27 2.11137 0.00351 0.01163 0.00000 0.01163 2.12301 A28 2.10708 -0.00299 -0.01091 0.00000 -0.01091 2.09617 A29 2.08660 0.00299 0.00678 0.00000 0.00679 2.09339 A30 2.09870 -0.00013 -0.00088 0.00000 -0.00088 2.09782 A31 2.09788 -0.00286 -0.00590 0.00000 -0.00591 2.09197 A32 2.39067 -0.00152 -0.00545 0.00000 -0.00545 2.38522 A33 2.06709 -0.00035 0.00087 0.00000 0.00088 2.06797 A34 2.10831 -0.00329 -0.01192 0.00000 -0.01194 2.09637 A35 2.10778 0.00364 0.01105 0.00000 0.01106 2.11884 A36 2.08483 0.00356 0.00905 0.00000 0.00905 2.09388 A37 2.10234 0.00032 0.00250 0.00000 0.00250 2.10483 A38 2.09602 -0.00388 -0.01155 0.00000 -0.01155 2.08447 A39 3.14350 -0.00022 0.00332 0.00000 0.00332 3.14682 A40 3.14237 -0.00004 -0.00029 0.00000 -0.00029 3.14208 A41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.084635 0.000450 NO RMS Force 0.020860 0.000300 NO Maximum Displacement 0.263761 0.001800 NO RMS Displacement 0.066844 0.001200 NO Predicted change in Energy=-2.766027D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.756295 1.676143 0.000000 2 6 0 1.630576 5.682019 0.000000 3 1 0 2.337897 6.514279 0.000000 4 6 0 -0.164187 3.567922 0.000000 5 6 0 1.213886 3.316607 0.000000 6 7 0 -1.026676 2.550053 0.000000 7 8 0 -1.798458 1.648831 0.000000 8 6 0 2.105643 4.372283 0.000000 9 1 0 3.177638 4.167799 0.000000 10 17 0 -2.342261 5.162953 0.000000 11 6 0 -0.635150 4.888433 0.000000 12 6 0 0.262205 5.939072 0.000000 13 1 0 -0.113233 6.964139 0.000000 14 17 0 2.121790 -2.095568 -0.000000 15 7 0 1.204461 -4.864867 -0.000000 16 8 0 2.096145 -5.645491 -0.000000 17 6 0 0.202855 -3.988867 -0.000000 18 6 0 -1.889850 -2.159421 -0.000000 19 1 0 -2.711171 -1.440012 0.000000 20 6 0 0.468533 -2.611744 -0.000000 21 6 0 -0.573505 -1.705234 -0.000000 22 1 0 -0.362168 -0.633990 -0.000000 23 17 0 -1.423250 -6.142532 -0.000000 24 6 0 -1.125961 -4.436145 -0.000000 25 6 0 -2.163138 -3.525493 -0.000000 26 1 0 -3.193412 -3.885991 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.007849 0.000000 3 H 4.872968 1.092226 0.000000 4 C 2.695752 2.773189 3.865415 0.000000 5 C 1.727811 2.401834 3.389470 1.400801 0.000000 6 N 2.916958 4.107335 5.199560 1.334146 2.368062 7 O 3.554857 5.293853 6.386080 2.520666 3.443209 8 C 2.718679 1.393233 2.154550 2.408137 1.381913 9 H 2.868548 2.164778 2.492215 3.395238 2.140292 10 Cl 5.381079 4.006603 4.871341 2.699654 4.006891 11 C 4.004725 2.400686 3.388566 1.401983 2.426844 12 C 4.517174 1.392305 2.153917 2.409182 2.789806 13 H 5.608747 2.164417 2.492070 3.396599 3.881460 14 Cl 3.789379 7.793084 8.612559 6.107439 5.487798 15 N 6.564247 10.555491 11.435455 8.543134 8.181480 16 O 7.329517 11.337074 12.162173 9.486627 9.005420 17 C 5.874139 9.775706 10.717951 7.565698 7.375103 18 C 5.292062 8.595440 9.649192 5.981670 6.294447 19 H 5.446896 8.341110 9.421456 5.618411 6.166969 20 C 4.477086 8.374775 9.315514 6.211973 5.975023 21 C 4.106297 7.709053 8.719900 5.289019 5.330446 22 H 3.134422 6.622915 7.641211 4.206574 4.253371 23 Cl 8.440449 12.212530 13.203829 9.791740 9.819868 24 C 6.757771 10.486932 11.485212 8.061644 8.098151 25 C 6.512985 9.958442 11.002561 7.369692 7.630113 26 H 7.445598 10.715301 11.779685 8.045932 8.444033 6 7 8 9 10 6 N 0.000000 7 O 1.186529 0.000000 8 C 3.623802 4.760168 0.000000 9 H 4.504814 5.577341 1.091323 0.000000 10 Cl 2.925408 3.555950 4.517634 5.608888 0.000000 11 C 2.370931 3.442137 2.788971 3.880292 1.729043 12 C 3.625832 4.759464 2.419316 3.411327 2.717647 13 H 4.507608 5.576064 3.411910 4.318490 2.865805 14 Cl 5.612008 5.421150 6.467872 6.351738 8.521378 15 N 7.743321 7.172571 9.281006 9.245674 10.636561 16 O 8.770345 8.268921 10.017779 9.872704 11.684260 17 C 6.653512 5.982381 8.574931 8.682196 9.499128 18 C 4.787924 3.809348 7.656835 8.106364 7.336337 19 H 4.331068 3.220869 7.548807 8.131766 6.613263 20 C 5.373993 4.826152 7.173337 7.300784 8.267193 21 C 4.279350 3.570751 6.641841 6.968758 7.092285 22 H 3.252646 2.697072 5.581475 5.965518 6.125792 23 Cl 8.701627 7.800392 11.091187 11.290310 11.342777 24 C 6.986904 6.122024 9.382520 9.620229 9.675850 25 C 6.180924 5.187159 8.977604 9.365395 8.690293 26 H 6.790980 5.707902 9.812190 10.269070 9.088886 11 12 13 14 15 11 C 0.000000 12 C 1.381697 0.000000 13 H 2.140316 1.091658 0.000000 14 Cl 7.508462 8.247029 9.331325 0.000000 15 N 9.925273 10.844950 11.902172 2.917278 0.000000 16 O 10.882258 11.728829 12.801724 3.550016 1.185105 17 C 8.916766 9.928116 10.957566 2.695718 1.330636 18 C 7.158668 8.379554 9.294930 4.012148 4.110255 19 H 6.660262 7.955618 8.796536 4.877219 5.202096 20 C 7.580948 8.553304 9.593539 1.731963 2.370265 21 C 6.593956 7.689852 8.681583 2.723412 3.625526 22 H 5.529166 6.602650 7.602206 2.882058 4.511612 23 Cl 11.059082 12.198603 13.171977 5.380077 2.921864 24 C 9.337487 10.467671 11.445178 4.003272 2.369529 25 C 8.551544 9.770378 10.688054 4.517222 3.624175 26 H 9.139760 10.415044 11.278866 5.608652 4.505495 16 17 18 19 20 16 O 0.000000 17 C 2.515741 0.000000 18 C 5.295360 2.779619 0.000000 19 H 6.387201 3.871461 1.091842 0.000000 20 C 3.442782 1.402517 2.401367 3.388727 0.000000 21 C 4.759480 2.411993 1.392497 2.154057 1.381159 22 H 5.581975 3.402124 2.158877 2.483443 2.145128 23 Cl 3.554320 2.698609 4.010348 4.875698 4.005660 24 C 3.441582 1.402073 2.401457 3.389646 2.422984 25 C 4.757719 2.410941 1.393140 2.156286 2.785791 26 H 5.574518 3.397824 2.163404 2.493063 3.877311 21 22 23 24 25 21 C 0.000000 22 H 1.091892 0.000000 23 Cl 4.517929 5.609807 0.000000 24 C 2.786231 3.878113 1.732091 0.000000 25 C 2.416667 3.406506 2.719619 1.380226 0.000000 26 H 3.408755 4.311780 2.868005 2.139398 1.091523 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.627986 -2.359588 0.000000 2 6 0 -1.540853 -5.729897 0.000000 3 1 0 -1.362534 -6.807469 0.000000 4 6 0 -1.992132 -2.993672 0.000000 5 6 0 -0.681148 -3.487195 0.000000 6 7 0 -2.208009 -1.677108 0.000000 7 8 0 -2.406121 -0.507236 0.000000 8 6 0 -0.459625 -4.851238 0.000000 9 1 0 0.564806 -5.227439 0.000000 10 17 0 -4.680454 -3.240766 0.000000 11 6 0 -3.075385 -3.883683 0.000000 12 6 0 -2.846470 -5.246285 0.000000 13 1 0 -3.695805 -5.932104 0.000000 14 17 0 2.881952 0.686562 -0.000000 15 7 0 3.520167 3.533173 -0.000000 16 8 0 4.686409 3.743774 -0.000000 17 6 0 2.210596 3.297343 -0.000000 18 6 0 -0.525130 2.805317 -0.000000 19 1 0 -1.599542 2.611006 -0.000000 20 6 0 1.729877 1.979783 -0.000000 21 6 0 0.369940 1.738594 -0.000000 22 1 0 0.000000 0.711281 -0.000000 23 17 0 1.924298 5.980722 -0.000000 24 6 0 1.301278 4.364559 -0.000000 25 6 0 -0.056623 4.117316 -0.000000 26 1 0 -0.754593 4.956518 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5330011 0.0847148 0.0730968 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1855.5286783296 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1855.5139473889 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27053 LenP2D= 59236. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.66D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001248 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RwB97XD) = -2561.35034105 A.U. after 23 cycles NFock= 23 Conv=0.16D-08 -V/T= 2.0023 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27053 LenP2D= 59236. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000849775 -0.000910457 -0.000000000 2 6 0.006352617 0.006546209 0.000000000 3 1 -0.005399919 -0.006390057 -0.000000000 4 6 -0.017233733 -0.019297330 -0.000000000 5 6 0.013844876 0.003897788 -0.000000000 6 7 0.000642916 0.001917356 0.000000000 7 8 0.006336940 0.007477495 0.000000000 8 6 -0.002422778 0.003421280 0.000000000 9 1 -0.007498579 0.000477156 0.000000000 10 17 -0.000031532 -0.001168800 -0.000000000 11 6 0.000634828 0.013542320 0.000000000 12 6 0.003441856 -0.001611747 -0.000000000 13 1 0.001755340 -0.007557092 -0.000000000 14 17 -0.000532707 -0.000723830 -0.000000000 15 7 -0.000759031 0.000654880 0.000000000 16 8 -0.006995785 0.006122534 0.000000000 17 6 0.017702492 -0.015208795 -0.000000000 18 6 -0.006265088 0.004892197 0.000000000 19 1 0.006281442 -0.005361217 -0.000000000 20 6 -0.001366292 0.013467906 0.000000000 21 6 -0.003930011 -0.001059499 0.000000000 22 1 0.000670474 -0.008550434 -0.000000000 23 17 0.000946049 0.000832793 0.000000000 24 6 -0.013363293 -0.001318998 0.000000000 25 6 0.000526021 0.004518580 0.000000000 26 1 0.007512671 0.001389763 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019297330 RMS 0.005952443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011689646 RMS 0.003410122 Search for a local minimum. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01162 0.01162 0.01630 Eigenvalues --- 0.01814 0.02132 0.02203 0.02205 0.02282 Eigenvalues --- 0.02298 0.02308 0.02335 0.02389 0.02389 Eigenvalues --- 0.02414 0.02464 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02493 0.02522 0.02560 0.04255 Eigenvalues --- 0.04641 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.22012 0.22085 Eigenvalues --- 0.23477 0.23478 0.24909 0.24958 0.24997 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25009 0.32748 0.32838 0.33184 0.33742 Eigenvalues --- 0.39679 0.39857 0.42942 0.43481 0.44438 Eigenvalues --- 0.44545 0.47715 0.48037 0.48520 0.49503 Eigenvalues --- 0.49976 0.50455 0.50969 0.51122 0.51838 Eigenvalues --- 0.62289 0.62367 0.62490 0.62789 0.63092 Eigenvalues --- 1.36123 1.37515 RFO step: Lambda=-2.66505341D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.07595. Iteration 1 RMS(Cart)= 0.03495020 RMS(Int)= 0.00020176 Iteration 2 RMS(Cart)= 0.00037487 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000679 ClnCor: largest displacement from symmetrization is 1.03D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26509 0.00060 -0.00084 0.00235 0.00151 3.26660 R2 2.06401 -0.00837 -0.01478 -0.00395 -0.01873 2.04528 R3 2.63283 -0.00574 -0.00279 -0.00940 -0.01220 2.62062 R4 2.63108 -0.00492 -0.00237 -0.00833 -0.01071 2.62036 R5 2.64713 0.00760 -0.00045 0.01700 0.01656 2.66369 R6 2.52117 -0.01169 0.00939 -0.03581 -0.02642 2.49475 R7 2.64936 0.00662 -0.00096 0.01515 0.01420 2.66357 R8 2.61144 -0.00335 -0.00056 -0.00594 -0.00650 2.60494 R9 2.24221 -0.00981 -0.00360 -0.00444 -0.00803 2.23418 R10 5.09673 0.00051 -0.00030 0.02633 0.02603 5.12275 R11 2.06230 -0.00745 -0.01464 -0.00266 -0.01731 2.04500 R12 3.26742 -0.00016 -0.00049 -0.00005 -0.00054 3.26688 R13 2.61103 -0.00296 -0.00047 -0.00525 -0.00572 2.60531 R14 2.06293 -0.00770 -0.01491 -0.00280 -0.01771 2.04522 R15 3.27294 -0.00072 -0.00046 -0.00171 -0.00217 3.27077 R16 2.23952 -0.00930 -0.00362 -0.00401 -0.00762 2.23190 R17 2.51454 -0.01030 0.00998 -0.03338 -0.02340 2.49114 R18 2.65037 0.00733 -0.00065 0.01656 0.01592 2.66629 R19 2.64953 0.00761 -0.00037 0.01712 0.01677 2.66630 R20 2.06328 -0.00826 -0.01471 -0.00383 -0.01855 2.04474 R21 2.63144 -0.00507 -0.00205 -0.00903 -0.01109 2.62035 R22 2.63265 -0.00545 -0.00209 -0.00966 -0.01176 2.62089 R23 2.61001 -0.00339 -0.00104 -0.00557 -0.00661 2.60340 R24 2.06338 -0.00800 -0.01503 -0.00317 -0.01820 2.04518 R25 3.27318 -0.00098 -0.00040 -0.00252 -0.00291 3.27026 R26 2.60825 -0.00240 -0.00095 -0.00366 -0.00461 2.60363 R27 2.06268 -0.00755 -0.01476 -0.00271 -0.01747 2.04521 A1 2.08921 0.00116 -0.00084 0.00834 0.00752 2.09672 A2 2.08953 0.00121 -0.00061 0.00843 0.00784 2.09737 A3 2.10445 -0.00237 0.00145 -0.01678 -0.01535 2.08909 A4 2.09336 0.00277 0.00080 0.00764 0.00843 2.10179 A5 2.09377 -0.00610 -0.00121 -0.01776 -0.01895 2.07482 A6 2.09605 0.00333 0.00041 0.01012 0.01052 2.10657 A7 2.07051 -0.00182 0.00034 -0.00810 -0.00776 2.06275 A8 2.12084 0.00174 -0.00112 0.00658 0.00545 2.12629 A9 2.09184 0.00008 0.00078 0.00152 0.00231 2.09414 A10 1.87182 0.00003 -0.00048 0.00035 -0.00013 1.87169 A11 2.09221 0.00422 -0.00089 0.01582 0.01491 2.10712 A12 2.10724 -0.00115 -0.00012 -0.00174 -0.00186 2.10539 A13 2.08373 -0.00308 0.00101 -0.01407 -0.01305 2.07068 A14 2.07283 -0.00173 0.00024 -0.00770 -0.00747 2.06536 A15 2.09213 -0.00033 0.00051 0.00031 0.00083 2.09296 A16 2.11822 0.00206 -0.00075 0.00740 0.00664 2.12486 A17 2.09198 0.00450 -0.00063 0.01690 0.01625 2.10823 A18 2.10757 -0.00127 -0.00016 -0.00228 -0.00244 2.10513 A19 2.08364 -0.00323 0.00080 -0.01462 -0.01381 2.06982 A20 2.09882 0.00274 0.00069 0.00761 0.00828 2.10710 A21 2.09831 0.00272 0.00083 0.00741 0.00822 2.10653 A22 2.08606 -0.00545 -0.00151 -0.01501 -0.01650 2.06956 A23 2.09000 0.00075 -0.00043 0.00618 0.00576 2.09576 A24 2.09270 0.00097 -0.00055 0.00757 0.00703 2.09973 A25 2.10049 -0.00173 0.00098 -0.01375 -0.01279 2.08770 A26 2.06400 -0.00064 0.00006 -0.00329 -0.00324 2.06076 A27 2.12301 0.00111 -0.00088 0.00398 0.00309 2.12609 A28 2.09617 -0.00047 0.00083 -0.00068 0.00016 2.09633 A29 2.09339 0.00426 -0.00052 0.01548 0.01495 2.10834 A30 2.09782 -0.00069 0.00007 0.00099 0.00106 2.09889 A31 2.09197 -0.00357 0.00045 -0.01647 -0.01602 2.07596 A32 2.38522 -0.00090 0.00041 -0.00362 -0.00320 2.38202 A33 2.06797 -0.00099 -0.00007 -0.00473 -0.00481 2.06317 A34 2.09637 -0.00061 0.00091 -0.00090 0.00001 2.09638 A35 2.11884 0.00159 -0.00084 0.00564 0.00479 2.12363 A36 2.09388 0.00399 -0.00069 0.01488 0.01418 2.10806 A37 2.10483 -0.00079 -0.00019 0.00010 -0.00008 2.10475 A38 2.08447 -0.00320 0.00088 -0.01498 -0.01410 2.07037 A39 3.14682 -0.00107 -0.00025 -0.02102 -0.02127 3.12555 A40 3.14208 0.00001 0.00002 0.00028 0.00030 3.14238 A41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A42 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011690 0.000450 NO RMS Force 0.003410 0.000300 NO Maximum Displacement 0.123125 0.001800 NO RMS Displacement 0.035076 0.001200 NO Predicted change in Energy=-1.600790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.703767 1.637444 0.000000 2 6 0 1.649367 5.646041 0.000000 3 1 0 2.365128 6.457888 0.000000 4 6 0 -0.196715 3.551857 0.000000 5 6 0 1.187792 3.287252 0.000000 6 7 0 -1.067046 2.559207 0.000000 7 8 0 -1.832115 1.657848 0.000000 8 6 0 2.088610 4.330667 0.000000 9 1 0 3.146479 4.102644 0.000000 10 17 0 -2.334667 5.200367 0.000000 11 6 0 -0.633649 4.891922 0.000000 12 6 0 0.289282 5.916098 0.000000 13 1 0 -0.069935 6.937031 0.000000 14 17 0 2.113346 -2.038900 -0.000000 15 7 0 1.225929 -4.826750 -0.000000 16 8 0 2.121470 -5.596772 -0.000000 17 6 0 0.225696 -3.968073 -0.000000 18 6 0 -1.895928 -2.147545 -0.000000 19 1 0 -2.715642 -1.441251 0.000000 20 6 0 0.468701 -2.578217 -0.000000 21 6 0 -0.586211 -1.692154 -0.000000 22 1 0 -0.378137 -0.630083 -0.000000 23 17 0 -1.398236 -6.126056 -0.000000 24 6 0 -1.111086 -4.419496 -0.000000 25 6 0 -2.147331 -3.511485 -0.000000 26 1 0 -3.163369 -3.884305 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.008966 0.000000 3 H 4.865602 1.082317 0.000000 4 C 2.697556 2.791706 3.874023 0.000000 5 C 1.728612 2.403525 3.382166 1.409565 0.000000 6 N 2.920112 4.111866 5.194182 1.320163 2.369461 7 O 3.535941 5.293996 6.376302 2.502360 3.431442 8 C 2.720580 1.386775 2.145118 2.414385 1.378473 9 H 2.856332 2.150214 2.481468 3.388261 2.121632 10 Cl 5.385478 4.008884 4.865124 2.699708 4.008456 11 C 4.006887 2.404341 3.383033 1.409499 2.427470 12 C 4.506401 1.386637 2.145384 2.413675 2.778156 13 H 5.588528 2.150036 2.481755 3.387547 3.860409 14 Cl 3.699088 7.698934 8.500517 6.049210 5.405973 15 N 6.481831 10.481347 11.341994 8.498527 8.114092 16 O 7.246265 11.252721 12.057122 9.437765 8.932953 17 C 5.797112 9.718951 10.643205 7.531784 7.318837 18 C 5.223403 8.562073 9.602607 5.947311 6.248708 19 H 5.386050 8.323641 9.392050 5.592506 6.131520 20 C 4.392855 8.308573 9.232964 6.166083 5.909384 21 C 4.041067 7.671174 8.667963 5.258456 5.285979 22 H 3.078312 6.595491 7.600318 4.185874 4.218726 23 Cl 8.360284 12.160186 13.134631 9.752212 9.762065 24 C 6.679066 10.437200 11.419350 8.023624 8.042314 25 C 6.429808 9.913385 10.943066 7.327736 7.572706 26 H 7.360620 10.676606 11.727115 8.006094 8.388315 6 7 8 9 10 6 N 0.000000 7 O 1.182277 0.000000 8 C 3.618872 4.745108 0.000000 9 H 4.487315 5.546479 1.082165 0.000000 10 Cl 2.929605 3.577988 4.507966 5.589987 0.000000 11 C 2.372634 3.448994 2.779515 3.861649 1.728757 12 C 3.620544 4.757417 2.398161 3.384109 2.719812 13 H 4.489941 5.565524 3.384147 4.287082 2.853947 14 Cl 5.590839 5.406718 6.369614 6.227834 8.496576 15 N 7.733699 7.169494 9.197962 9.133597 10.640532 16 O 8.757091 8.261982 9.927493 9.753426 11.680555 17 C 6.654064 5.990456 8.505264 8.582974 9.519230 18 C 4.779180 3.805928 7.605509 8.030612 7.360999 19 H 4.326839 3.222581 7.509718 8.068410 6.652535 20 C 5.362056 4.820581 7.096251 7.197527 8.268327 21 C 4.278467 3.574184 6.590071 6.892943 7.110833 22 H 3.262847 2.710845 5.540206 5.900985 6.149972 23 Cl 8.691575 7.795986 11.022755 11.192888 11.365067 24 C 6.978843 6.119967 9.316835 9.526476 9.697367 25 C 6.166062 5.178935 8.913055 9.273586 8.713866 26 H 6.775944 5.699798 9.750336 10.178681 9.122390 11 12 13 14 15 11 C 0.000000 12 C 1.378672 0.000000 13 H 2.121378 1.082285 0.000000 14 Cl 7.455352 8.161446 9.237643 0.000000 15 N 9.894980 10.783603 11.834940 2.925683 0.000000 16 O 10.844510 11.657748 12.723933 3.557882 1.181071 17 C 8.901572 9.884375 10.909110 2.699062 1.318254 18 C 7.151744 8.354488 9.266271 4.010746 4.113895 19 H 6.666616 7.947336 8.786090 4.865831 5.195920 20 C 7.551036 8.496209 9.530481 1.730815 2.372614 21 C 6.584247 7.658459 8.644616 2.721735 3.620710 22 H 5.527914 6.580117 7.573388 2.862211 4.492776 23 Cl 11.044475 12.159818 13.130446 5.388511 2.928214 24 C 9.323651 10.430031 11.404153 4.008017 2.372234 25 C 8.538647 9.737372 10.653031 4.507980 3.620608 26 H 9.133545 10.390799 11.254805 5.590103 4.489336 16 17 18 19 20 16 O 0.000000 17 C 2.499325 0.000000 18 C 5.294965 2.795641 0.000000 19 H 6.376991 3.877666 1.082027 0.000000 20 C 3.441413 1.410940 2.403529 3.381233 0.000000 21 C 4.751587 2.416402 1.386629 2.144162 1.377660 22 H 5.560219 3.392166 2.146248 2.474252 2.124231 23 Cl 3.559280 2.700749 4.009519 4.866514 4.009067 24 C 3.440261 1.410946 2.403693 3.382979 2.426116 25 C 4.750904 2.416553 1.386917 2.146823 2.777520 26 H 5.555364 3.390100 2.150056 2.483742 3.859767 21 22 23 24 25 21 C 0.000000 22 H 1.082261 0.000000 23 Cl 4.507645 5.589840 0.000000 24 C 2.777389 3.859646 1.730549 0.000000 25 C 2.397303 3.381202 2.719765 1.377784 0.000000 26 H 3.383381 4.283396 2.853269 2.120919 1.082279 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.585466 -2.299506 -0.000000 2 6 0 -1.560864 -5.685519 0.000000 3 1 0 -1.376485 -6.752014 0.000000 4 6 0 -2.036266 -2.934589 0.000000 5 6 0 -0.718329 -3.434503 0.000000 6 7 0 -2.257591 -1.633110 0.000000 7 8 0 -2.437077 -0.464537 0.000000 8 6 0 -0.497630 -4.795194 0.000000 9 1 0 0.522914 -5.155153 -0.000000 10 17 0 -4.720976 -3.218771 0.000000 11 6 0 -3.110469 -3.847155 0.000000 12 6 0 -2.860855 -5.203042 0.000000 13 1 0 -3.701674 -5.884486 0.000000 14 17 0 2.860277 0.617425 -0.000000 15 7 0 3.564855 3.457000 -0.000000 16 8 0 4.731067 3.643754 -0.000000 17 6 0 2.263022 3.249576 -0.000000 18 6 0 -0.497894 2.810315 0.000000 19 1 0 -1.566132 2.638121 0.000000 20 6 0 1.741907 1.938397 -0.000000 21 6 0 0.379152 1.736291 -0.000000 22 1 0 0.000000 0.722618 -0.000000 23 17 0 2.010269 5.938472 -0.000000 24 6 0 1.360844 4.334400 -0.000000 25 6 0 0.002491 4.103819 -0.000000 26 1 0 -0.667657 4.953659 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5373035 0.0853416 0.0736444 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1860.4504640758 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1860.4356679169 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27141 LenP2D= 59415. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.70D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999981 -0.000000 0.000000 0.006220 Ang= 0.71 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RwB97XD) = -2561.35243412 A.U. after 16 cycles NFock= 16 Conv=0.38D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27141 LenP2D= 59415. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000100749 -0.000490672 -0.000000000 2 6 0.002366488 0.002570061 0.000000000 3 1 -0.001382427 -0.001511575 -0.000000000 4 6 -0.007364050 -0.006807509 -0.000000000 5 6 0.005289219 0.001798808 -0.000000000 6 7 0.000072154 -0.001270132 -0.000000000 7 8 0.002274461 0.004086473 0.000000000 8 6 -0.001370330 -0.000087284 0.000000000 9 1 -0.001000183 -0.000465796 0.000000000 10 17 -0.000316153 -0.000557232 -0.000000000 11 6 0.001478656 0.005433299 0.000000000 12 6 -0.000089135 -0.001070033 -0.000000000 13 1 -0.000250253 -0.001110344 -0.000000000 14 17 0.000094467 -0.000488487 -0.000000000 15 7 0.000706880 -0.000675957 -0.000000000 16 8 -0.003181840 0.002767267 0.000000000 17 6 0.006482864 -0.005592629 -0.000000000 18 6 -0.002504945 0.001864867 0.000000000 19 1 0.001465673 -0.001243001 -0.000000000 20 6 -0.000982104 0.004791512 0.000000000 21 6 -0.000649862 -0.000674175 -0.000000000 22 1 0.001332411 -0.001701576 -0.000000000 23 17 0.000440851 0.000121021 -0.000000000 24 6 -0.004808200 -0.000006519 0.000000000 25 6 0.000863332 0.000642050 0.000000000 26 1 0.001132774 -0.000322438 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007364050 RMS 0.002179964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004441396 RMS 0.001113045 Search for a local minimum. Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.09D-03 DEPred=-1.60D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 9.85D-02 DXNew= 8.4853D-01 2.9536D-01 Trust test= 1.31D+00 RLast= 9.85D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01162 0.01162 0.01610 Eigenvalues --- 0.01804 0.02132 0.02203 0.02207 0.02283 Eigenvalues --- 0.02299 0.02309 0.02335 0.02389 0.02390 Eigenvalues --- 0.02415 0.02464 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02493 0.02521 0.02560 0.04238 Eigenvalues --- 0.04790 0.15323 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16074 0.20302 0.22086 Eigenvalues --- 0.23464 0.23489 0.24041 0.24909 0.24996 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25005 Eigenvalues --- 0.25137 0.32741 0.32839 0.33183 0.33713 Eigenvalues --- 0.36567 0.39780 0.42014 0.43172 0.43682 Eigenvalues --- 0.44387 0.44489 0.47726 0.48049 0.49720 Eigenvalues --- 0.49741 0.50931 0.50971 0.51359 0.52062 Eigenvalues --- 0.62301 0.62367 0.62509 0.62802 0.63099 Eigenvalues --- 1.33676 1.37337 RFO step: Lambda=-3.68760437D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.35348. Iteration 1 RMS(Cart)= 0.08431559 RMS(Int)= 0.00088694 Iteration 2 RMS(Cart)= 0.00192449 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000510 ClnCor: largest displacement from symmetrization is 3.56D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26660 0.00044 0.00054 0.00133 0.00186 3.26847 R2 2.04528 -0.00205 -0.00662 -0.00063 -0.00725 2.03804 R3 2.62062 -0.00000 -0.00431 0.00273 -0.00160 2.61903 R4 2.62036 -0.00005 -0.00379 0.00223 -0.00157 2.61880 R5 2.66369 0.00344 0.00585 0.00613 0.01199 2.67568 R6 2.49475 -0.00353 -0.00934 -0.00474 -0.01408 2.48067 R7 2.66357 0.00300 0.00502 0.00528 0.01031 2.67388 R8 2.60494 -0.00117 -0.00230 -0.00149 -0.00379 2.60114 R9 2.23418 -0.00444 -0.00284 -0.00251 -0.00535 2.22883 R10 5.12275 0.00064 0.00920 0.03996 0.04916 5.17192 R11 2.04500 -0.00088 -0.00612 0.00156 -0.00455 2.04044 R12 3.26688 0.00021 -0.00019 0.00099 0.00080 3.26767 R13 2.60531 -0.00121 -0.00202 -0.00182 -0.00384 2.60147 R14 2.04522 -0.00096 -0.00626 0.00148 -0.00478 2.04044 R15 3.27077 -0.00006 -0.00077 0.00030 -0.00047 3.27030 R16 2.23190 -0.00422 -0.00269 -0.00236 -0.00505 2.22685 R17 2.49114 -0.00324 -0.00827 -0.00467 -0.01294 2.47819 R18 2.66629 0.00292 0.00563 0.00472 0.01035 2.67664 R19 2.66630 0.00283 0.00593 0.00428 0.01021 2.67651 R20 2.04474 -0.00192 -0.00656 -0.00040 -0.00695 2.03778 R21 2.62035 0.00006 -0.00392 0.00268 -0.00124 2.61910 R22 2.62089 -0.00019 -0.00416 0.00215 -0.00201 2.61888 R23 2.60340 -0.00075 -0.00234 -0.00029 -0.00263 2.60077 R24 2.04518 -0.00098 -0.00643 0.00157 -0.00487 2.04031 R25 3.27026 -0.00019 -0.00103 -0.00004 -0.00107 3.26919 R26 2.60363 -0.00077 -0.00163 -0.00091 -0.00254 2.60109 R27 2.04521 -0.00095 -0.00617 0.00144 -0.00473 2.04048 A1 2.09672 0.00045 0.00266 0.00168 0.00434 2.10107 A2 2.09737 0.00038 0.00277 0.00098 0.00376 2.10112 A3 2.08909 -0.00082 -0.00543 -0.00265 -0.00810 2.08099 A4 2.10179 0.00144 0.00298 0.00486 0.00783 2.10962 A5 2.07482 -0.00233 -0.00670 -0.00614 -0.01282 2.06200 A6 2.10657 0.00089 0.00372 0.00128 0.00499 2.11156 A7 2.06275 -0.00054 -0.00274 -0.00116 -0.00391 2.05884 A8 2.12629 0.00025 0.00193 -0.00052 0.00140 2.12770 A9 2.09414 0.00029 0.00082 0.00168 0.00251 2.09665 A10 1.87169 0.00125 -0.00005 0.01063 0.01058 1.88227 A11 2.10712 0.00123 0.00527 0.00251 0.00777 2.11489 A12 2.10539 0.00007 -0.00066 0.00294 0.00229 2.10767 A13 2.07068 -0.00130 -0.00461 -0.00545 -0.01005 2.06063 A14 2.06536 -0.00133 -0.00264 -0.00552 -0.00817 2.05719 A15 2.09296 0.00068 0.00029 0.00417 0.00448 2.09744 A16 2.12486 0.00065 0.00235 0.00135 0.00369 2.12856 A17 2.10823 0.00096 0.00575 0.00043 0.00617 2.11440 A18 2.10513 0.00014 -0.00086 0.00341 0.00255 2.10768 A19 2.06982 -0.00110 -0.00488 -0.00384 -0.00872 2.06110 A20 2.10710 0.00089 0.00293 0.00199 0.00491 2.11201 A21 2.10653 0.00087 0.00291 0.00192 0.00482 2.11135 A22 2.06956 -0.00176 -0.00583 -0.00391 -0.00973 2.05983 A23 2.09576 0.00031 0.00204 0.00113 0.00317 2.09893 A24 2.09973 0.00034 0.00249 0.00103 0.00352 2.10325 A25 2.08770 -0.00065 -0.00452 -0.00216 -0.00670 2.08100 A26 2.06076 -0.00091 -0.00115 -0.00443 -0.00558 2.05518 A27 2.12609 0.00070 0.00109 0.00259 0.00367 2.12977 A28 2.09633 0.00021 0.00006 0.00185 0.00191 2.09824 A29 2.10834 0.00095 0.00529 0.00094 0.00622 2.11457 A30 2.09889 -0.00003 0.00038 0.00091 0.00129 2.10017 A31 2.07596 -0.00092 -0.00566 -0.00185 -0.00751 2.06845 A32 2.38202 -0.00149 -0.00113 -0.00720 -0.00833 2.37368 A33 2.06317 -0.00077 -0.00170 -0.00319 -0.00489 2.05828 A34 2.09638 0.00020 0.00000 0.00165 0.00166 2.09805 A35 2.12363 0.00058 0.00169 0.00154 0.00323 2.12686 A36 2.10806 0.00106 0.00501 0.00163 0.00664 2.11470 A37 2.10475 0.00018 -0.00003 0.00321 0.00318 2.10794 A38 2.07037 -0.00124 -0.00498 -0.00484 -0.00982 2.06055 A39 3.12555 0.00189 -0.00752 0.06215 0.05464 3.18019 A40 3.14238 -0.00005 0.00011 -0.00593 -0.00583 3.13655 A41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004441 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.307576 0.001800 NO RMS Displacement 0.084901 0.001200 NO Predicted change in Energy=-3.480856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.850485 1.743716 0.000000 2 6 0 1.614158 5.748292 0.000000 3 1 0 2.290476 6.588361 0.000000 4 6 0 -0.144822 3.563516 0.000000 5 6 0 1.257596 3.368521 0.000000 6 7 0 -0.967163 2.540300 0.000000 7 8 0 -1.740941 1.650153 0.000000 8 6 0 2.105883 4.452526 0.000000 9 1 0 3.169300 4.265406 0.000000 10 17 0 -2.347886 5.121100 0.000000 11 6 0 -0.634059 4.891202 0.000000 12 6 0 0.243399 5.951958 0.000000 13 1 0 -0.166495 6.950884 0.000000 14 17 0 2.126303 -2.159148 -0.000000 15 7 0 1.166741 -4.923754 -0.000000 16 8 0 2.044424 -5.710073 -0.000000 17 6 0 0.194420 -4.043770 -0.000000 18 6 0 -1.886951 -2.161140 -0.000000 19 1 0 -2.685130 -1.436057 0.000000 20 6 0 0.468003 -2.654025 -0.000000 21 6 0 -0.565037 -1.744659 -0.000000 22 1 0 -0.325036 -0.691986 -0.000000 23 17 0 -1.492413 -6.153013 -0.000000 24 6 0 -1.160888 -4.455093 -0.000000 25 6 0 -2.169054 -3.517976 -0.000000 26 1 0 -3.189813 -3.870063 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011543 0.000000 3 H 4.864585 1.078482 0.000000 4 C 2.700541 2.804862 3.883344 0.000000 5 C 1.729598 2.406335 3.381452 1.415909 0.000000 6 N 2.928085 4.117575 5.196057 1.312713 2.373921 7 O 3.592644 5.296360 6.374812 2.491697 3.456011 8 C 2.720824 1.385930 2.143797 2.419919 1.376466 9 H 2.845733 2.148817 2.483637 3.387632 2.111638 10 Cl 5.388231 4.011379 4.864900 2.698066 4.008869 11 C 4.009941 2.406051 3.381310 1.414956 2.428356 12 C 4.504667 1.385807 2.143720 2.419787 2.775381 13 H 5.584158 2.148710 2.483572 3.387438 3.855044 14 Cl 3.912598 7.924008 8.749050 6.156858 5.595514 15 N 6.702437 10.681420 11.566831 8.588012 8.292772 16 O 7.456311 11.466440 12.300895 9.528497 9.112626 17 C 6.019763 9.894450 10.836774 7.614847 7.488151 18 C 5.405212 8.649674 9.695600 5.983870 6.361236 19 H 5.539201 8.372499 9.441819 5.607932 6.215227 20 C 4.609921 8.480129 9.420356 6.247669 6.074085 21 C 4.243054 7.803410 8.808700 5.324782 5.428315 22 H 3.265812 6.725893 7.735913 4.259316 4.358031 23 Cl 8.575155 12.300075 13.291082 9.809533 9.910709 24 C 6.891560 10.574022 11.570212 8.082728 8.188895 25 C 6.621336 10.008817 11.046514 7.365124 7.691929 26 H 7.544475 10.751320 11.807295 8.033061 8.495678 6 7 8 9 10 6 N 0.000000 7 O 1.179447 0.000000 8 C 3.619422 4.759343 0.000000 9 H 4.481775 5.563274 1.079755 0.000000 10 Cl 2.926931 3.523614 4.503670 5.583149 0.000000 11 C 2.374383 3.424848 2.774836 3.854498 1.729178 12 C 3.620064 4.737418 2.391054 3.377181 2.721228 13 H 4.482669 5.529614 3.377202 4.282444 2.847205 14 Cl 5.626220 5.428292 6.611706 6.508667 8.545196 15 N 7.763096 7.188246 9.423196 9.404834 10.641978 16 O 8.782842 8.276588 10.162785 10.038701 11.687886 17 C 6.685751 6.013850 8.708659 8.825663 9.510950 18 C 4.790569 3.814089 7.725497 8.177173 7.296813 19 H 4.331608 3.227412 7.591390 8.171966 6.565824 20 C 5.388943 4.837911 7.292853 7.428023 8.269328 21 C 4.303787 3.592701 6.748253 7.075744 7.093462 22 H 3.295451 2.736860 5.689935 6.065156 6.154989 23 Cl 8.709167 7.807123 11.199339 11.413808 11.306523 24 C 6.998076 6.132740 9.487754 9.736408 9.649479 25 C 6.176346 5.185831 9.044556 9.438170 8.640927 26 H 6.784757 5.707190 9.864577 10.325898 9.030496 11 12 13 14 15 11 C 0.000000 12 C 1.376639 0.000000 13 H 2.112086 1.079754 0.000000 14 Cl 7.571462 8.326786 9.394127 0.000000 15 N 9.978789 10.914837 11.949249 2.926398 0.000000 16 O 10.934408 11.800282 12.852548 3.551868 1.178399 17 C 8.973299 9.995848 11.000577 2.698884 1.311404 18 C 7.162769 8.388131 9.273023 4.013255 4.117897 19 H 6.651398 7.947266 8.756957 4.865465 5.196243 20 C 7.625285 8.608913 9.625844 1.730567 2.374849 21 C 6.636220 7.738959 8.704672 2.723071 3.620180 22 H 5.591733 6.668216 7.644514 2.856856 4.487010 23 Cl 11.077520 12.228792 13.170808 5.389440 2.929536 24 C 9.361131 10.501368 11.449242 4.009612 2.374342 25 C 8.548127 9.772388 10.658672 4.505164 3.619909 26 H 9.126425 10.404760 11.235362 5.584650 4.482168 16 17 18 19 20 16 O 0.000000 17 C 2.489795 0.000000 18 C 5.296285 2.806493 0.000000 19 H 6.374628 3.884839 1.078348 0.000000 20 C 3.438682 1.416418 2.405981 3.380191 0.000000 21 C 4.746977 2.421299 1.385970 2.142435 1.376269 22 H 5.549373 3.391798 2.144293 2.474608 2.116248 23 Cl 3.564465 2.700798 4.011323 4.865414 4.010755 24 C 3.442237 1.416350 2.406115 3.381995 2.428402 25 C 4.749598 2.421253 1.385853 2.144929 2.774974 26 H 5.548231 3.388688 2.148922 2.485778 3.854655 21 22 23 24 25 21 C 0.000000 22 H 1.079686 0.000000 23 Cl 4.504843 5.584406 0.000000 24 C 2.775156 3.854819 1.729983 0.000000 25 C 2.391134 3.374407 2.720526 1.376440 0.000000 26 H 3.377394 4.278682 2.844825 2.111586 1.079775 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.850738 -2.414066 -0.000000 2 6 0 -1.157963 -5.886472 -0.000000 3 1 0 -0.930686 -6.940734 -0.000000 4 6 0 -1.749113 -3.144612 -0.000000 5 6 0 -0.408388 -3.599862 -0.000000 6 7 0 -2.024669 -1.861146 -0.000000 7 8 0 -2.316559 -0.718389 -0.000000 8 6 0 -0.136933 -4.949296 -0.000000 9 1 0 0.897327 -5.259418 -0.000000 10 17 0 -4.416916 -3.547585 -0.000000 11 6 0 -2.782248 -4.111428 -0.000000 12 6 0 -2.474291 -5.453180 -0.000000 13 1 0 -3.288957 -6.161832 -0.000000 14 17 0 2.849074 0.949723 0.000000 15 7 0 3.232549 3.850886 0.000000 16 8 0 4.369797 4.159577 0.000000 17 6 0 1.968689 3.500976 0.000000 18 6 0 -0.736272 2.752917 0.000000 19 1 0 -1.774988 2.463260 0.000000 20 6 0 1.589352 2.136299 0.000000 21 6 0 0.258045 1.787388 0.000000 22 1 0 0.000000 0.738992 0.000000 23 17 0 1.408105 6.142956 0.000000 24 6 0 0.942216 4.476886 0.000000 25 6 0 -0.379320 4.092011 0.000000 26 1 0 -1.133429 4.864820 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5261537 0.0838498 0.0723240 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1850.7869604454 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1850.7723431558 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26967 LenP2D= 59037. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.87D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998966 0.000000 0.000000 -0.045455 Ang= -5.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -2561.35259396 A.U. after 20 cycles NFock= 20 Conv=0.81D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26967 LenP2D= 59037. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000522876 -0.000577306 -0.000000000 2 6 -0.000141512 0.000083821 0.000000000 3 1 0.000267951 0.000336783 0.000000000 4 6 0.002645933 -0.001629570 -0.000000000 5 6 -0.000551458 0.001326175 0.000000000 6 7 -0.003315662 0.001153465 0.000000000 7 8 0.001668612 -0.000290221 -0.000000000 8 6 -0.000264676 -0.000754440 -0.000000000 9 1 0.000988166 -0.000180733 -0.000000000 10 17 -0.000506787 0.000487095 0.000000000 11 6 -0.000262074 -0.000100348 0.000000000 12 6 0.000018680 -0.000599122 -0.000000000 13 1 -0.000482175 0.000841010 0.000000000 14 17 0.000116745 0.000321279 0.000000000 15 7 0.001349668 -0.000588399 -0.000000000 16 8 -0.000667906 0.000282354 0.000000000 17 6 -0.000854308 0.000191332 0.000000000 18 6 0.000009357 -0.000020602 -0.000000000 19 1 -0.000365584 0.000313801 0.000000000 20 6 -0.000170778 -0.000124288 -0.000000000 21 6 -0.000243190 -0.000417360 -0.000000000 22 1 0.001391618 0.000339906 -0.000000000 23 17 0.000016428 -0.000300702 -0.000000000 24 6 0.000253467 0.000609996 0.000000000 25 6 0.000544830 -0.000354668 -0.000000000 26 1 -0.000922468 -0.000349260 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003315662 RMS 0.000709942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005754944 RMS 0.000676890 Search for a local minimum. Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.60D-04 DEPred=-3.48D-04 R= 4.59D-01 Trust test= 4.59D-01 RLast= 8.97D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01162 0.01164 0.01521 Eigenvalues --- 0.01798 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02310 0.02336 0.02389 0.02391 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.04235 Eigenvalues --- 0.06966 0.14063 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16679 0.19178 0.22102 Eigenvalues --- 0.23458 0.23556 0.23831 0.24908 0.24994 Eigenvalues --- 0.25000 0.25000 0.25000 0.25003 0.25085 Eigenvalues --- 0.26396 0.32763 0.32847 0.33022 0.33603 Eigenvalues --- 0.36089 0.39825 0.41843 0.42928 0.43584 Eigenvalues --- 0.44360 0.44782 0.47774 0.48066 0.49695 Eigenvalues --- 0.49757 0.50960 0.50971 0.51438 0.52237 Eigenvalues --- 0.62310 0.62368 0.62521 0.62802 0.63105 Eigenvalues --- 1.31700 1.37329 RFO step: Lambda=-3.18792366D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.34678. Iteration 1 RMS(Cart)= 0.08243100 RMS(Int)= 0.00107108 Iteration 2 RMS(Cart)= 0.00417551 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 ClnCor: largest displacement from symmetrization is 3.56D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26847 0.00036 -0.00065 0.00215 0.00151 3.26998 R2 2.03804 0.00043 0.00251 -0.00453 -0.00202 2.03602 R3 2.61903 0.00074 0.00055 -0.00014 0.00041 2.61944 R4 2.61880 0.00075 0.00054 -0.00006 0.00049 2.61928 R5 2.67568 -0.00100 -0.00416 0.00727 0.00311 2.67879 R6 2.48067 0.00015 0.00488 -0.01028 -0.00540 2.47527 R7 2.67388 0.00063 -0.00358 0.00859 0.00501 2.67889 R8 2.60114 -0.00023 0.00132 -0.00317 -0.00186 2.59928 R9 2.22883 -0.00110 0.00185 -0.00444 -0.00258 2.22625 R10 5.17192 0.00032 -0.01705 0.05152 0.03447 5.20639 R11 2.04044 0.00100 0.00158 -0.00189 -0.00031 2.04013 R12 3.26767 0.00057 -0.00028 0.00181 0.00153 3.26921 R13 2.60147 0.00025 0.00133 -0.00244 -0.00111 2.60036 R14 2.04044 0.00096 0.00166 -0.00211 -0.00045 2.03999 R15 3.27030 0.00020 0.00016 0.00009 0.00025 3.27055 R16 2.22685 -0.00069 0.00175 -0.00400 -0.00224 2.22461 R17 2.47819 0.00071 0.00449 -0.00841 -0.00392 2.47428 R18 2.67664 -0.00007 -0.00359 0.00754 0.00394 2.68059 R19 2.67651 -0.00012 -0.00354 0.00738 0.00384 2.68035 R20 2.03778 0.00048 0.00241 -0.00426 -0.00185 2.03593 R21 2.61910 0.00059 0.00043 -0.00007 0.00036 2.61946 R22 2.61888 0.00062 0.00070 -0.00057 0.00013 2.61901 R23 2.60077 -0.00032 0.00091 -0.00242 -0.00151 2.59927 R24 2.04031 0.00063 0.00169 -0.00255 -0.00086 2.03945 R25 3.26919 0.00029 0.00037 -0.00016 0.00021 3.26940 R26 2.60109 0.00008 0.00088 -0.00173 -0.00085 2.60024 R27 2.04048 0.00099 0.00164 -0.00204 -0.00040 2.04008 A1 2.10107 -0.00002 -0.00151 0.00303 0.00152 2.10259 A2 2.10112 -0.00002 -0.00130 0.00259 0.00128 2.10241 A3 2.08099 0.00004 0.00281 -0.00562 -0.00281 2.07818 A4 2.10962 -0.00128 -0.00272 0.00227 -0.00045 2.10918 A5 2.06200 0.00029 0.00445 -0.00894 -0.00450 2.05751 A6 2.11156 0.00098 -0.00173 0.00667 0.00494 2.11650 A7 2.05884 -0.00148 0.00136 -0.00708 -0.00572 2.05312 A8 2.12770 0.00077 -0.00049 0.00338 0.00289 2.13059 A9 2.09665 0.00072 -0.00087 0.00370 0.00283 2.09948 A10 1.88227 -0.00162 -0.00367 0.00053 -0.00314 1.87913 A11 2.11489 -0.00060 -0.00269 0.00389 0.00119 2.11608 A12 2.10767 0.00031 -0.00079 0.00266 0.00187 2.10954 A13 2.06063 0.00029 0.00349 -0.00655 -0.00306 2.05757 A14 2.05719 0.00095 0.00283 -0.00334 -0.00051 2.05668 A15 2.09744 -0.00053 -0.00155 0.00178 0.00022 2.09766 A16 2.12856 -0.00041 -0.00128 0.00157 0.00029 2.12885 A17 2.11440 0.00008 -0.00214 0.00520 0.00306 2.11747 A18 2.10768 0.00009 -0.00088 0.00216 0.00127 2.10895 A19 2.06110 -0.00017 0.00302 -0.00736 -0.00434 2.05677 A20 2.11201 -0.00003 -0.00170 0.00368 0.00197 2.11398 A21 2.11135 0.00001 -0.00167 0.00374 0.00207 2.11341 A22 2.05983 0.00002 0.00338 -0.00741 -0.00404 2.05579 A23 2.09893 0.00011 -0.00110 0.00263 0.00153 2.10046 A24 2.10325 0.00008 -0.00122 0.00277 0.00155 2.10480 A25 2.08100 -0.00019 0.00232 -0.00540 -0.00307 2.07793 A26 2.05518 0.00040 0.00194 -0.00290 -0.00096 2.05421 A27 2.12977 -0.00050 -0.00127 0.00137 0.00010 2.12987 A28 2.09824 0.00010 -0.00066 0.00153 0.00087 2.09910 A29 2.11457 0.00007 -0.00216 0.00495 0.00280 2.11736 A30 2.10017 0.00073 -0.00045 0.00424 0.00379 2.10396 A31 2.06845 -0.00080 0.00260 -0.00919 -0.00659 2.06186 A32 2.37368 -0.00014 0.00289 -0.00655 -0.00366 2.37002 A33 2.05828 -0.00024 0.00170 -0.00431 -0.00262 2.05566 A34 2.09805 0.00024 -0.00058 0.00191 0.00133 2.09938 A35 2.12686 -0.00000 -0.00112 0.00240 0.00128 2.12814 A36 2.11470 -0.00024 -0.00230 0.00442 0.00211 2.11681 A37 2.10794 0.00015 -0.00110 0.00275 0.00165 2.10958 A38 2.06055 0.00009 0.00341 -0.00717 -0.00376 2.05679 A39 3.18019 -0.00575 -0.01895 -0.04860 -0.06754 3.11264 A40 3.13655 0.00052 0.00202 0.02725 0.02927 3.16582 A41 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005755 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.328523 0.001800 NO RMS Displacement 0.085816 0.001200 NO Predicted change in Energy=-2.239328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.682253 1.642669 0.000000 2 6 0 1.657435 5.656296 0.000000 3 1 0 2.375050 6.459943 0.000000 4 6 0 -0.214721 3.561195 0.000000 5 6 0 1.178191 3.298022 0.000000 6 7 0 -1.083447 2.580871 0.000000 7 8 0 -1.838930 1.676925 0.000000 8 6 0 2.080416 4.336260 0.000000 9 1 0 3.131909 4.091559 0.000000 10 17 0 -2.333794 5.235280 0.000000 11 6 0 -0.633616 4.915501 0.000000 12 6 0 0.298259 5.927986 0.000000 13 1 0 -0.062624 6.945392 0.000000 14 17 0 2.119803 -2.050084 -0.000000 15 7 0 1.229133 -4.840123 -0.000000 16 8 0 2.102072 -5.629935 -0.000000 17 6 0 0.237230 -3.985445 -0.000000 18 6 0 -1.893100 -2.151074 -0.000000 19 1 0 -2.707850 -1.446157 0.000000 20 6 0 0.474466 -2.586918 -0.000000 21 6 0 -0.580787 -1.704669 -0.000000 22 1 0 -0.360799 -0.648095 -0.000000 23 17 0 -1.399638 -6.133282 -0.000000 24 6 0 -1.110500 -4.427521 -0.000000 25 6 0 -2.140190 -3.514788 -0.000000 26 1 0 -3.150723 -3.894629 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.013704 0.000000 3 H 4.866836 1.077413 0.000000 4 C 2.698009 2.809700 3.887113 0.000000 5 C 1.730396 2.406477 3.380860 1.417556 0.000000 6 N 2.920500 4.119548 5.196961 1.309856 2.372618 7 O 3.521349 5.297165 6.374550 2.487675 3.425051 8 C 2.722861 1.386148 2.144023 2.422474 1.375482 9 H 2.845798 2.149994 2.486378 3.388395 2.108723 10 Cl 5.388459 4.013373 4.865491 2.700561 4.010862 11 C 4.009324 2.407840 3.381918 1.417610 2.428762 12 C 4.503264 1.386065 2.143837 2.421745 2.773265 13 H 5.582425 2.149506 2.485542 3.387613 3.852653 14 Cl 3.718585 7.720238 8.513854 6.077537 5.430365 15 N 6.498608 10.505154 11.358020 8.524486 8.138304 16 O 7.284711 11.294986 12.092959 9.478629 8.975632 17 C 5.810658 9.745775 10.661913 7.560161 7.343997 18 C 5.213024 8.576789 9.610760 5.953736 6.255035 19 H 5.367853 8.336699 9.399057 5.593681 6.132580 20 C 4.398653 8.327663 9.244344 6.186620 5.926866 21 C 4.040547 7.693727 8.683194 5.278573 5.302916 22 H 3.069472 6.619563 7.616369 4.211824 4.235603 23 Cl 8.364416 12.179484 13.146770 9.766622 9.777254 24 C 6.681816 10.456807 11.431794 8.038781 8.057426 25 C 6.419535 9.926265 10.949094 7.333278 7.577997 26 H 7.349784 10.692921 11.736751 8.013078 8.394863 6 7 8 9 10 6 N 0.000000 7 O 1.178079 0.000000 8 C 3.618208 4.736385 0.000000 9 H 4.477880 5.526273 1.079590 0.000000 10 Cl 2.934154 3.592602 4.504829 5.584085 0.000000 11 C 2.377572 3.455598 2.775156 3.854615 1.729990 12 C 3.621091 4.758056 2.389493 3.376690 2.721680 13 H 4.482313 5.559857 3.376417 4.283621 2.843008 14 Cl 5.630857 5.437109 6.386466 6.224479 8.538797 15 N 7.772977 7.203119 9.215785 9.132114 10.686824 16 O 8.807092 8.301909 9.966219 9.775889 11.735835 17 C 6.697812 6.030992 8.523386 8.580044 9.572457 18 C 4.800712 3.828382 7.607518 8.013811 7.399489 19 H 4.342307 3.241706 7.507586 8.047924 6.691900 20 C 5.397511 4.850995 7.107001 7.187771 8.311023 21 C 4.314918 3.608060 6.601124 6.883340 7.157928 22 H 3.308843 2.755102 5.550075 5.887558 6.205386 23 Cl 8.719887 7.822551 11.032774 11.184019 11.406878 24 C 7.008443 6.147753 9.326618 9.516972 9.739927 25 C 6.186579 5.200446 8.913612 9.254812 8.752210 26 H 6.797480 5.723899 9.752557 10.161234 9.166386 11 12 13 14 15 11 C 0.000000 12 C 1.376052 0.000000 13 H 2.108670 1.079514 0.000000 14 Cl 7.490039 8.183376 9.256435 0.000000 15 N 9.931869 10.808271 11.856096 2.928756 0.000000 16 O 10.894504 11.697833 12.760281 3.579895 1.177211 17 C 8.943445 9.913619 10.934949 2.699944 1.309330 18 C 7.177937 8.370978 9.278811 4.014173 4.120597 19 H 6.691273 7.963333 8.798597 4.865281 5.197965 20 C 7.583807 8.516727 9.547429 1.730700 2.376227 21 C 6.620381 7.683108 8.665567 2.722591 3.620343 22 H 5.570281 6.609025 7.599340 2.849379 4.483412 23 Cl 11.075305 12.180191 13.146837 5.390637 2.929623 24 C 9.355184 10.450891 11.421085 4.010868 2.375736 25 C 8.563851 9.752540 10.664504 4.504764 3.620614 26 H 9.162654 10.410536 11.271310 5.583976 4.480747 16 17 18 19 20 16 O 0.000000 17 C 2.486360 0.000000 18 C 5.297535 2.811267 0.000000 19 H 6.374900 3.888635 1.077370 0.000000 20 C 3.450950 1.418506 2.407349 3.380602 0.000000 21 C 4.754519 2.423033 1.386160 2.142714 1.375472 22 H 5.557379 3.390507 2.146366 2.479022 2.111090 23 Cl 3.537701 2.700471 4.012666 4.866268 4.011105 24 C 3.430221 1.418382 2.407213 3.382316 2.428979 25 C 4.740320 2.423560 1.385919 2.145105 2.774414 26 H 5.532010 3.389170 2.149791 2.488203 3.853843 21 22 23 24 25 21 C 0.000000 22 H 1.079232 0.000000 23 Cl 4.503680 5.582693 0.000000 24 C 2.773899 3.853065 1.730093 0.000000 25 C 2.389198 3.374042 2.721200 1.375988 0.000000 26 H 3.376462 4.280614 2.842158 2.108669 1.079563 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.653593 -2.269111 -0.000000 2 6 0 -1.340422 -5.752460 -0.000000 3 1 0 -1.110371 -6.805026 -0.000000 4 6 0 -1.941332 -3.007770 -0.000000 5 6 0 -0.598888 -3.463081 -0.000000 6 7 0 -2.216166 -1.727072 -0.000000 7 8 0 -2.429908 -0.568545 -0.000000 8 6 0 -0.323340 -4.810680 -0.000000 9 1 0 0.712678 -5.114296 -0.000000 10 17 0 -4.609563 -3.424396 -0.000000 11 6 0 -2.971697 -3.981406 -0.000000 12 6 0 -2.657671 -5.321147 -0.000000 13 1 0 -3.471951 -6.029877 -0.000000 14 17 0 2.849378 0.731956 0.000000 15 7 0 3.444774 3.599553 0.000000 16 8 0 4.593168 3.858431 0.000000 17 6 0 2.160896 3.342644 0.000000 18 6 0 -0.595907 2.791954 0.000000 19 1 0 -1.651904 2.578417 -0.000000 20 6 0 1.680237 2.008055 0.000000 21 6 0 0.327636 1.758267 0.000000 22 1 0 0.000000 0.729969 0.000000 23 17 0 1.790819 6.017636 0.000000 24 6 0 1.204379 4.389965 0.000000 25 6 0 -0.140938 4.101066 0.000000 26 1 0 -0.834367 4.928479 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5389836 0.0847559 0.0732390 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1858.5466568502 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1858.5319056040 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27097 LenP2D= 59310. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.84D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999649 0.000000 0.000000 0.026477 Ang= 3.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RwB97XD) = -2561.35264144 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27097 LenP2D= 59310. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000612189 0.000020019 -0.000000000 2 6 -0.000929780 -0.001034890 -0.000000000 3 1 0.000743322 0.000823181 0.000000000 4 6 0.001391680 0.004394154 0.000000000 5 6 -0.002198037 -0.000825572 0.000000000 6 7 0.000579003 -0.001861081 -0.000000000 7 8 -0.001707753 0.000188932 0.000000000 8 6 0.000024789 -0.000098430 -0.000000000 9 1 0.001171103 -0.000075824 -0.000000000 10 17 -0.000117527 -0.000077826 -0.000000000 11 6 0.000719589 -0.002287796 -0.000000000 12 6 -0.000442670 -0.000011526 0.000000000 13 1 -0.000172829 0.001231113 0.000000000 14 17 0.000236509 -0.000076248 -0.000000000 15 7 -0.000738858 -0.001869206 -0.000000000 16 8 0.001471318 0.000052110 -0.000000000 17 6 -0.001929163 0.003715176 0.000000000 18 6 0.001037775 -0.000860992 -0.000000000 19 1 -0.000850934 0.000704837 0.000000000 20 6 -0.000481236 -0.002233121 -0.000000000 21 6 -0.000079164 0.000043964 0.000000000 22 1 0.000803439 0.000895791 0.000000000 23 17 -0.000401640 -0.000311700 -0.000000000 24 6 0.002172824 -0.000026557 -0.000000000 25 6 0.000263024 -0.000197518 -0.000000000 26 1 -0.001176972 -0.000220990 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004394154 RMS 0.001049912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002961378 RMS 0.000652995 Search for a local minimum. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.75D-05 DEPred=-2.24D-04 R= 2.12D-01 Trust test= 2.12D-01 RLast= 8.40D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.01109 0.01162 0.01617 Eigenvalues --- 0.01795 0.02132 0.02204 0.02208 0.02284 Eigenvalues --- 0.02300 0.02310 0.02336 0.02389 0.02391 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.04226 Eigenvalues --- 0.10287 0.14786 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.17308 0.19428 0.22101 Eigenvalues --- 0.23461 0.23616 0.23766 0.24907 0.24994 Eigenvalues --- 0.25000 0.25000 0.25001 0.25029 0.25354 Eigenvalues --- 0.28291 0.32756 0.32838 0.33108 0.33610 Eigenvalues --- 0.39349 0.39928 0.41444 0.42901 0.43633 Eigenvalues --- 0.44434 0.44963 0.47818 0.48080 0.49664 Eigenvalues --- 0.49740 0.50904 0.50971 0.51273 0.52012 Eigenvalues --- 0.62281 0.62367 0.62486 0.62798 0.63115 Eigenvalues --- 1.31175 1.37335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.58224941D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.63462 0.36538 Iteration 1 RMS(Cart)= 0.01818045 RMS(Int)= 0.00045484 Iteration 2 RMS(Cart)= 0.00046164 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 4.86D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26998 0.00016 -0.00055 0.00078 0.00023 3.27020 R2 2.03602 0.00111 0.00074 0.00124 0.00198 2.03799 R3 2.61944 0.00046 -0.00015 0.00090 0.00075 2.62019 R4 2.61928 0.00035 -0.00018 0.00082 0.00064 2.61992 R5 2.67879 -0.00070 -0.00114 -0.00040 -0.00153 2.67726 R6 2.47527 0.00206 0.00197 0.00057 0.00254 2.47781 R7 2.67889 -0.00170 -0.00183 -0.00010 -0.00194 2.67696 R8 2.59928 0.00063 0.00068 0.00003 0.00071 2.59999 R9 2.22625 0.00103 0.00094 -0.00024 0.00070 2.22695 R10 5.20639 0.00051 -0.01260 0.02438 0.01179 5.21817 R11 2.04013 0.00116 0.00011 0.00182 0.00194 2.04207 R12 3.26921 0.00010 -0.00056 0.00083 0.00027 3.26947 R13 2.60036 0.00023 0.00041 0.00005 0.00046 2.60082 R14 2.03999 0.00122 0.00017 0.00183 0.00199 2.04198 R15 3.27055 0.00020 -0.00009 0.00044 0.00035 3.27090 R16 2.22461 0.00106 0.00082 -0.00010 0.00072 2.22533 R17 2.47428 0.00174 0.00143 0.00087 0.00230 2.47658 R18 2.68059 -0.00150 -0.00144 -0.00050 -0.00194 2.67865 R19 2.68035 -0.00107 -0.00140 -0.00018 -0.00158 2.67877 R20 2.03593 0.00110 0.00068 0.00129 0.00196 2.03790 R21 2.61946 0.00036 -0.00013 0.00073 0.00060 2.62006 R22 2.61901 0.00044 -0.00005 0.00076 0.00071 2.61972 R23 2.59927 0.00037 0.00055 -0.00014 0.00041 2.59968 R24 2.03945 0.00135 0.00031 0.00172 0.00203 2.04148 R25 3.26940 0.00037 -0.00008 0.00070 0.00062 3.27003 R26 2.60024 0.00036 0.00031 0.00017 0.00048 2.60072 R27 2.04008 0.00118 0.00015 0.00182 0.00196 2.04204 A1 2.10259 -0.00015 -0.00056 -0.00010 -0.00066 2.10193 A2 2.10241 -0.00014 -0.00047 -0.00014 -0.00061 2.10180 A3 2.07818 0.00029 0.00103 0.00025 0.00127 2.07946 A4 2.10918 0.00015 0.00016 -0.00076 -0.00060 2.10858 A5 2.05751 0.00073 0.00164 0.00014 0.00179 2.05929 A6 2.11650 -0.00088 -0.00181 0.00062 -0.00119 2.11532 A7 2.05312 0.00114 0.00209 -0.00060 0.00149 2.05461 A8 2.13059 -0.00079 -0.00106 0.00010 -0.00096 2.12963 A9 2.09948 -0.00035 -0.00103 0.00050 -0.00054 2.09894 A10 1.87913 0.00091 0.00115 -0.00046 0.00069 1.87982 A11 2.11608 -0.00037 -0.00044 -0.00067 -0.00110 2.11498 A12 2.10954 -0.00001 -0.00068 0.00041 -0.00027 2.10926 A13 2.05757 0.00038 0.00112 0.00026 0.00138 2.05894 A14 2.05668 -0.00039 0.00019 0.00010 0.00029 2.05697 A15 2.09766 0.00045 -0.00008 0.00015 0.00006 2.09772 A16 2.12885 -0.00006 -0.00011 -0.00025 -0.00035 2.12849 A17 2.11747 -0.00075 -0.00112 -0.00037 -0.00149 2.11598 A18 2.10895 0.00012 -0.00047 0.00035 -0.00012 2.10884 A19 2.05677 0.00063 0.00158 0.00002 0.00160 2.05837 A20 2.11398 -0.00043 -0.00072 -0.00014 -0.00086 2.11312 A21 2.11341 -0.00035 -0.00076 0.00003 -0.00073 2.11269 A22 2.05579 0.00078 0.00148 0.00012 0.00159 2.05738 A23 2.10046 -0.00013 -0.00056 0.00007 -0.00049 2.09996 A24 2.10480 -0.00018 -0.00057 -0.00008 -0.00064 2.10416 A25 2.07793 0.00031 0.00112 0.00001 0.00113 2.07906 A26 2.05421 -0.00039 0.00035 -0.00044 -0.00009 2.05413 A27 2.12987 0.00009 -0.00004 -0.00013 -0.00017 2.12970 A28 2.09910 0.00030 -0.00032 0.00057 0.00025 2.09936 A29 2.11736 -0.00079 -0.00102 -0.00053 -0.00155 2.11581 A30 2.10396 -0.00008 -0.00138 0.00120 -0.00019 2.10377 A31 2.06186 0.00087 0.00241 -0.00067 0.00174 2.06360 A32 2.37002 -0.00134 0.00134 -0.00311 -0.00177 2.36825 A33 2.05566 0.00067 0.00096 0.00037 0.00133 2.05699 A34 2.09938 -0.00022 -0.00049 -0.00003 -0.00052 2.09886 A35 2.12814 -0.00045 -0.00047 -0.00035 -0.00082 2.12733 A36 2.11681 -0.00037 -0.00077 -0.00014 -0.00091 2.11590 A37 2.10958 -0.00002 -0.00060 0.00020 -0.00040 2.10918 A38 2.05679 0.00040 0.00138 -0.00006 0.00132 2.05811 A39 3.11264 0.00296 0.02468 -0.01482 0.00986 3.12251 A40 3.16582 -0.00229 -0.01069 -0.06287 -0.07356 3.09225 A41 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A42 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D46 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002961 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.068094 0.001800 NO RMS Displacement 0.018218 0.001200 NO Predicted change in Energy=-1.298543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.706960 1.658406 0.000000 2 6 0 1.652358 5.671584 0.000000 3 1 0 2.364918 6.481111 0.000000 4 6 0 -0.203482 3.564428 0.000000 5 6 0 1.190223 3.309972 0.000000 6 7 0 -1.066457 2.577251 0.000000 7 8 0 -1.824988 1.675377 0.000000 8 6 0 2.085730 4.354506 0.000000 9 1 0 3.140162 4.118066 0.000000 10 17 0 -2.335513 5.221185 0.000000 11 6 0 -0.632800 4.914391 0.000000 12 6 0 0.291108 5.934479 0.000000 13 1 0 -0.076636 6.950546 0.000000 14 17 0 2.119763 -2.081873 -0.000000 15 7 0 1.211033 -4.864405 -0.000000 16 8 0 2.135458 -5.593902 -0.000000 17 6 0 0.223528 -4.002794 -0.000000 18 6 0 -1.893644 -2.155839 -0.000000 19 1 0 -2.704752 -1.445158 0.000000 20 6 0 0.470454 -2.606989 -0.000000 21 6 0 -0.578483 -1.716904 -0.000000 22 1 0 -0.352382 -0.660522 -0.000000 23 17 0 -1.426592 -6.141317 -0.000000 24 6 0 -1.125804 -4.437236 -0.000000 25 6 0 -2.150204 -3.518187 -0.000000 26 1 0 -3.164457 -3.890999 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.013550 0.000000 3 H 4.867380 1.078459 0.000000 4 C 2.698649 2.807890 3.886350 0.000000 5 C 1.730516 2.406404 3.381719 1.416744 0.000000 6 N 2.921663 4.119084 5.197543 1.311200 2.372654 7 O 3.531988 5.297321 6.375766 2.489537 3.429781 8 C 2.722577 1.386545 2.144852 2.421718 1.375858 9 H 2.846752 2.151042 2.486962 3.389169 2.110752 10 Cl 5.388412 4.013225 4.866361 2.700074 4.010430 11 C 4.009478 2.407340 3.382443 1.416586 2.428492 12 C 4.504380 1.386403 2.144643 2.421107 2.774247 13 H 5.584618 2.150619 2.486274 3.388493 3.854700 14 Cl 3.762990 7.767533 8.566492 6.105586 5.471384 15 N 6.541636 10.545228 11.404042 8.546700 8.174403 16 O 7.264956 11.275840 12.077192 9.452283 8.953906 17 C 5.852329 9.779323 10.700365 7.579261 7.376385 18 C 5.245266 8.593177 9.629759 5.964739 6.275774 19 H 5.394007 8.344604 9.408894 5.599313 6.146714 20 C 4.441007 8.362516 9.283455 6.208106 5.960578 21 C 4.076269 7.717928 8.710399 5.294629 5.328959 22 H 3.101342 6.641879 7.641115 4.227574 4.259631 23 Cl 8.405643 12.207562 13.179576 9.782510 9.806865 24 C 6.721711 10.483627 11.462785 8.054645 8.085989 25 C 6.455604 9.945420 10.971430 7.345282 7.601461 26 H 7.384213 10.707227 11.753920 8.021893 8.415297 6 7 8 9 10 6 N 0.000000 7 O 1.178451 0.000000 8 C 3.618690 4.740406 0.000000 9 H 4.479927 5.533484 1.080615 0.000000 10 Cl 2.932727 3.582372 4.505388 5.585686 0.000000 11 C 2.377033 3.451453 2.775586 3.856083 1.730131 12 C 3.621321 4.755819 2.391021 3.378826 2.721751 13 H 4.483910 5.557350 3.378646 4.286109 2.844858 14 Cl 5.644416 5.447750 6.436470 6.283348 8.554773 15 N 7.782364 7.210143 9.260314 9.187291 10.690982 16 O 8.776103 8.278136 9.948532 9.763798 11.702806 17 C 6.705300 6.036393 8.562259 8.628738 9.572381 18 C 4.804829 3.831831 7.630205 8.043699 7.390246 19 H 4.343245 3.242178 7.522288 8.069230 6.676560 20 C 5.407258 4.858776 7.146435 7.235586 8.315873 21 C 4.321792 3.614048 6.630238 6.919190 7.157110 22 H 3.315581 2.761339 5.576281 5.918849 6.207035 23 Cl 8.726003 7.826840 11.067914 11.229879 11.398798 24 C 7.014738 6.152470 9.359951 9.559898 9.733883 25 C 6.191032 5.203736 8.939935 9.289797 8.741336 26 H 6.799990 5.725270 9.775112 10.192808 9.149810 11 12 13 14 15 11 C 0.000000 12 C 1.376294 0.000000 13 H 2.110745 1.080568 0.000000 14 Cl 7.518266 8.222280 9.295631 0.000000 15 N 9.951109 10.837996 11.884913 2.927161 0.000000 16 O 10.866806 11.674982 12.737995 3.512064 1.177594 17 C 8.958208 9.937503 10.957452 2.699193 1.310549 18 C 7.181775 8.380119 9.285891 4.014088 4.120115 19 H 6.688561 7.964560 8.797433 4.866348 5.198521 20 C 7.601863 8.543351 9.573180 1.730886 2.375791 21 C 6.631518 7.700640 8.681966 2.722817 3.620653 22 H 5.581962 6.626321 7.616062 2.851620 4.485186 23 Cl 11.084169 12.197350 13.161279 5.390335 2.930456 24 C 9.364613 10.468052 11.436010 4.010166 2.375559 25 C 8.568016 9.762833 10.672116 4.505065 3.620803 26 H 9.162106 10.415419 11.272698 5.585330 4.482459 16 17 18 19 20 16 O 0.000000 17 C 2.487388 0.000000 18 C 5.296597 2.809566 0.000000 19 H 6.374928 3.887972 1.078408 0.000000 20 C 3.419633 1.417478 2.406761 3.381092 0.000000 21 C 4.732503 2.422502 1.386475 2.143564 1.375689 22 H 5.525177 3.391527 2.147431 2.479777 2.113242 23 Cl 3.603868 2.701143 4.012751 4.866992 4.011267 24 C 3.460304 1.417546 2.407145 3.383136 2.428548 25 C 4.761879 2.422694 1.386295 2.145921 2.774550 26 H 5.566775 3.389829 2.150754 2.488668 3.855031 21 22 23 24 25 21 C 0.000000 22 H 1.080307 0.000000 23 Cl 4.504967 5.585073 0.000000 24 C 2.774845 3.855093 1.730424 0.000000 25 C 2.390592 3.376153 2.721108 1.376244 0.000000 26 H 3.378454 4.282960 2.843257 2.110565 1.080601 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.699528 -2.287280 0.000000 2 6 0 -1.267736 -5.785630 0.000000 3 1 0 -1.029107 -6.837358 0.000000 4 6 0 -1.889824 -3.047519 -0.000000 5 6 0 -0.544146 -3.490592 0.000000 6 7 0 -2.175588 -1.767838 -0.000000 7 8 0 -2.410424 -0.613022 -0.000000 8 6 0 -0.257243 -4.836204 0.000000 9 1 0 0.781861 -5.132841 0.000000 10 17 0 -4.554569 -3.482871 -0.000000 11 6 0 -2.912484 -4.027764 -0.000000 12 6 0 -2.588946 -5.365490 0.000000 13 1 0 -3.397843 -6.081948 -0.000000 14 17 0 2.850857 0.800094 0.000000 15 7 0 3.383542 3.678378 0.000000 16 8 0 4.544277 3.876930 0.000000 17 6 0 2.104226 3.393969 0.000000 18 6 0 -0.638433 2.784473 -0.000000 19 1 0 -1.690651 2.548250 -0.000000 20 6 0 1.653535 2.050048 0.000000 21 6 0 0.306650 1.770011 -0.000000 22 1 0 0.000000 0.734140 -0.000000 23 17 0 1.677807 6.061241 -0.000000 24 6 0 1.126985 4.420826 -0.000000 25 6 0 -0.212203 4.103618 -0.000000 26 1 0 -0.924646 4.916098 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5346339 0.0845814 0.0730281 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1856.5545477148 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1856.5398305144 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27060 LenP2D= 59234. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.84D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.000000 -0.000000 -0.007939 Ang= -0.91 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -2561.35262736 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27060 LenP2D= 59234. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000357772 0.000009017 -0.000000000 2 6 -0.000452055 -0.000521308 -0.000000000 3 1 0.000268688 0.000294851 0.000000000 4 6 0.000841221 0.002572091 0.000000000 5 6 -0.001335325 -0.000495031 0.000000000 6 7 0.000270384 -0.001100426 -0.000000000 7 8 -0.001046414 0.000271937 0.000000000 8 6 0.000204398 -0.000023668 -0.000000000 9 1 0.000426572 0.000035357 -0.000000000 10 17 -0.000055886 -0.000044702 -0.000000000 11 6 0.000432273 -0.001386163 -0.000000000 12 6 -0.000239752 0.000180889 0.000000000 13 1 0.000000708 0.000471934 0.000000000 14 17 0.000080482 0.000522064 0.000000000 15 7 0.002770031 0.002781238 0.000000000 16 8 -0.000764802 -0.002058702 -0.000000000 17 6 -0.004015369 -0.001027091 0.000000000 18 6 0.000638976 -0.000256210 -0.000000000 19 1 -0.000305528 0.000245338 0.000000000 20 6 0.000998953 -0.001247635 -0.000000000 21 6 -0.000732871 0.000095757 0.000000000 22 1 0.000795066 0.000101152 -0.000000000 23 17 0.000263955 -0.000107791 -0.000000000 24 6 0.001247473 0.001253340 0.000000000 25 6 -0.000153352 -0.000608013 -0.000000000 26 1 -0.000495598 0.000041774 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004015369 RMS 0.000885263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004646490 RMS 0.000557717 Search for a local minimum. Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= 1.41D-05 DEPred=-1.30D-04 R=-1.08D-01 Trust test=-1.08D-01 RLast= 7.58D-02 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00907 0.01162 0.01796 Eigenvalues --- 0.02132 0.02204 0.02208 0.02284 0.02300 Eigenvalues --- 0.02310 0.02336 0.02389 0.02391 0.02416 Eigenvalues --- 0.02465 0.02473 0.02484 0.02486 0.02486 Eigenvalues --- 0.02494 0.02521 0.02560 0.04228 0.08742 Eigenvalues --- 0.09979 0.13107 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16027 0.17217 0.18267 0.22100 Eigenvalues --- 0.23422 0.23713 0.23778 0.24908 0.24992 Eigenvalues --- 0.25000 0.25000 0.25026 0.25193 0.26383 Eigenvalues --- 0.28521 0.32718 0.32825 0.33025 0.33547 Eigenvalues --- 0.37192 0.39825 0.42499 0.42888 0.43613 Eigenvalues --- 0.44716 0.45079 0.47837 0.48077 0.49624 Eigenvalues --- 0.49750 0.50850 0.50987 0.51290 0.52034 Eigenvalues --- 0.62185 0.62366 0.62437 0.62780 0.63113 Eigenvalues --- 1.29499 1.37345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-3.02111124D-04. EnCoef did 3 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.26848 0.37923 0.35230 Iteration 1 RMS(Cart)= 0.01995647 RMS(Int)= 0.00027748 Iteration 2 RMS(Cart)= 0.00028951 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 4.40D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27020 0.00010 -0.00070 0.00017 -0.00053 3.26967 R2 2.03799 0.00040 -0.00073 0.00218 0.00145 2.03944 R3 2.62019 0.00013 -0.00069 0.00110 0.00040 2.62059 R4 2.61992 0.00008 -0.00064 0.00098 0.00034 2.62026 R5 2.67726 -0.00048 0.00003 -0.00249 -0.00246 2.67479 R6 2.47781 0.00111 0.00004 0.00374 0.00379 2.48160 R7 2.67696 -0.00107 -0.00035 -0.00241 -0.00276 2.67420 R8 2.59999 0.00033 0.00014 0.00088 0.00102 2.60101 R9 2.22695 0.00045 0.00040 0.00087 0.00126 2.22821 R10 5.21817 0.00041 -0.02077 0.01082 -0.00994 5.20823 R11 2.04207 0.00041 -0.00131 0.00209 0.00078 2.04285 R12 3.26947 0.00005 -0.00074 0.00036 -0.00038 3.26909 R13 2.60082 0.00012 0.00006 0.00074 0.00079 2.60161 R14 2.04198 0.00044 -0.00130 0.00214 0.00085 2.04282 R15 3.27090 0.00024 -0.00035 0.00048 0.00013 3.27103 R16 2.22533 0.00068 0.00026 0.00091 0.00117 2.22650 R17 2.47658 0.00104 -0.00030 0.00359 0.00328 2.47986 R18 2.67865 -0.00020 0.00003 -0.00238 -0.00235 2.67630 R19 2.67877 -0.00138 -0.00020 -0.00249 -0.00269 2.67608 R20 2.03790 0.00039 -0.00078 0.00216 0.00138 2.03927 R21 2.62006 0.00006 -0.00056 0.00091 0.00035 2.62041 R22 2.61972 0.00014 -0.00056 0.00107 0.00050 2.62022 R23 2.59968 0.00049 0.00023 0.00064 0.00087 2.60055 R24 2.04148 0.00045 -0.00118 0.00213 0.00095 2.04243 R25 3.27003 0.00006 -0.00053 0.00068 0.00015 3.27017 R26 2.60072 -0.00013 -0.00005 0.00055 0.00049 2.60122 R27 2.04204 0.00045 -0.00129 0.00212 0.00083 2.04287 A1 2.10193 -0.00010 -0.00005 -0.00101 -0.00106 2.10087 A2 2.10180 -0.00009 -0.00000 -0.00094 -0.00095 2.10085 A3 2.07946 0.00019 0.00006 0.00195 0.00201 2.08147 A4 2.10858 0.00001 0.00060 -0.00150 -0.00091 2.10767 A5 2.05929 0.00044 0.00028 0.00262 0.00290 2.06219 A6 2.11532 -0.00046 -0.00087 -0.00112 -0.00199 2.11332 A7 2.05461 0.00067 0.00092 0.00118 0.00210 2.05671 A8 2.12963 -0.00045 -0.00032 -0.00079 -0.00111 2.12853 A9 2.09894 -0.00022 -0.00060 -0.00039 -0.00099 2.09795 A10 1.87982 0.00025 0.00060 -0.00090 -0.00030 1.87952 A11 2.11498 -0.00021 0.00039 -0.00193 -0.00155 2.11343 A12 2.10926 -0.00003 -0.00046 -0.00016 -0.00062 2.10865 A13 2.05894 0.00024 0.00007 0.00209 0.00217 2.06111 A14 2.05697 -0.00020 -0.00003 0.00111 0.00108 2.05805 A15 2.09772 0.00022 -0.00013 -0.00032 -0.00044 2.09728 A16 2.12849 -0.00002 0.00016 -0.00079 -0.00064 2.12786 A17 2.11598 -0.00042 0.00001 -0.00193 -0.00193 2.11405 A18 2.10884 0.00005 -0.00036 -0.00010 -0.00047 2.10837 A19 2.05837 0.00037 0.00036 0.00204 0.00239 2.06076 A20 2.11312 -0.00020 -0.00006 -0.00113 -0.00119 2.11193 A21 2.11269 -0.00022 -0.00020 -0.00102 -0.00122 2.11147 A22 2.05738 0.00042 0.00026 0.00215 0.00241 2.05979 A23 2.09996 -0.00007 -0.00018 -0.00068 -0.00086 2.09910 A24 2.10416 -0.00010 -0.00007 -0.00089 -0.00096 2.10319 A25 2.07906 0.00017 0.00025 0.00157 0.00183 2.08089 A26 2.05413 0.00103 0.00040 0.00102 0.00142 2.05555 A27 2.12970 -0.00052 0.00009 -0.00087 -0.00078 2.12892 A28 2.09936 -0.00051 -0.00049 -0.00015 -0.00064 2.09872 A29 2.11581 -0.00004 0.00015 -0.00173 -0.00158 2.11423 A30 2.10377 -0.00012 -0.00120 0.00014 -0.00105 2.10272 A31 2.06360 0.00016 0.00105 0.00158 0.00263 2.06623 A32 2.36825 -0.00102 0.00259 -0.00134 0.00125 2.36950 A33 2.05699 -0.00073 -0.00005 0.00081 0.00076 2.05776 A34 2.09886 0.00054 -0.00009 -0.00007 -0.00016 2.09870 A35 2.12733 0.00019 0.00014 -0.00074 -0.00060 2.12673 A36 2.11590 -0.00058 -0.00008 -0.00178 -0.00186 2.11404 A37 2.10918 0.00008 -0.00029 -0.00037 -0.00065 2.10853 A38 2.05811 0.00050 0.00036 0.00215 0.00251 2.06062 A39 3.12251 0.00145 0.01658 -0.00421 0.01237 3.13488 A40 3.09225 0.00465 0.04350 0.00513 0.04863 3.14089 A41 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 A42 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D34 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D40 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D43 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D44 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D50 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D51 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D52 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004646 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.112773 0.001800 NO RMS Displacement 0.019994 0.001200 NO Predicted change in Energy=-1.461780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.737708 1.678541 0.000000 2 6 0 1.642326 5.690103 0.000000 3 1 0 2.347434 6.507139 0.000000 4 6 0 -0.190574 3.567034 0.000000 5 6 0 1.203911 3.324377 0.000000 6 7 0 -1.045728 2.570432 0.000000 7 8 0 -1.807544 1.670455 0.000000 8 6 0 2.090019 4.377599 0.000000 9 1 0 3.147496 4.153170 0.000000 10 17 0 -2.340061 5.200222 0.000000 11 6 0 -0.634528 4.910715 0.000000 12 6 0 0.278631 5.940999 0.000000 13 1 0 -0.097755 6.954374 0.000000 14 17 0 2.124318 -2.097146 -0.000000 15 7 0 1.205205 -4.876313 -0.000000 16 8 0 2.090668 -5.653579 -0.000000 17 6 0 0.219593 -4.009905 -0.000000 18 6 0 -1.888872 -2.157181 -0.000000 19 1 0 -2.698006 -1.443151 0.000000 20 6 0 0.473127 -2.616547 -0.000000 21 6 0 -0.572365 -1.721709 -0.000000 22 1 0 -0.344444 -0.665204 -0.000000 23 17 0 -1.435795 -6.143726 -0.000000 24 6 0 -1.129458 -4.440555 -0.000000 25 6 0 -2.151615 -3.518621 -0.000000 26 1 0 -3.168191 -3.886345 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.012696 0.000000 3 H 4.866942 1.079225 0.000000 4 C 2.699013 2.804807 3.884032 0.000000 5 C 1.730235 2.406007 3.381956 1.415440 0.000000 6 N 2.922838 4.118007 5.197232 1.313204 2.372617 7 O 3.545261 5.297092 6.376313 2.492309 3.435742 8 C 2.721954 1.386758 2.145042 2.420355 1.376395 9 H 2.848032 2.151209 2.486216 3.389139 2.112917 10 Cl 5.387990 4.012404 4.866276 2.699555 4.009805 11 C 4.009295 2.406555 3.382406 1.415123 2.428235 12 C 4.505269 1.386582 2.144869 2.419889 2.775401 13 H 5.585994 2.150874 2.485753 3.388611 3.856321 14 Cl 3.795429 7.802151 8.607178 6.118959 5.499096 15 N 6.576448 10.575454 11.440615 8.557938 8.200690 16 O 7.340611 11.352539 12.163429 9.498619 9.021642 17 C 5.887537 9.803791 10.730141 7.588032 7.400038 18 C 5.278717 8.605186 9.644519 5.970833 6.293869 19 H 5.424069 8.349958 9.416134 5.602604 6.160704 20 C 4.477382 8.388532 9.314219 6.219097 5.985701 21 C 4.110735 7.735620 8.731505 5.302505 5.349592 22 H 3.135044 6.658618 7.660857 4.235034 4.279505 23 Cl 8.441504 12.227606 13.204440 9.790272 9.829192 24 C 6.757513 10.503001 11.486549 8.062443 8.107945 25 C 6.491327 9.959648 10.988963 7.352019 7.621428 26 H 7.418612 10.716783 11.766335 8.026149 8.432662 6 7 8 9 10 6 N 0.000000 7 O 1.179119 0.000000 8 C 3.619221 4.745485 0.000000 9 H 4.481984 5.542228 1.081030 0.000000 10 Cl 2.931057 3.569710 4.505809 5.586555 0.000000 11 C 2.376134 3.446049 2.776214 3.857146 1.729930 12 C 3.621415 4.752860 2.392769 3.380342 2.721452 13 H 4.485265 5.553664 3.380255 4.287003 2.846925 14 Cl 5.642293 5.445581 6.474835 6.333509 8.554663 15 N 7.779505 7.206721 9.296116 9.236019 10.682016 16 O 8.801780 8.296838 10.031177 9.863529 11.723325 17 C 6.700885 6.031233 8.593527 8.672277 9.559198 18 C 4.802209 3.828499 7.650811 8.073755 7.371224 19 H 4.340377 3.238435 7.536996 8.092509 6.653009 20 C 5.404782 4.855908 7.178608 7.278826 8.307581 21 C 4.318164 3.610047 6.655061 6.953529 7.144080 22 H 3.310761 2.756078 5.599685 5.950661 6.195620 23 Cl 8.722884 7.823019 11.096379 11.270875 11.379932 24 C 7.011487 6.148515 9.387485 9.599189 9.716488 25 C 6.188663 5.200470 8.963355 9.323998 8.720879 26 H 6.796677 5.720960 9.794975 10.223585 9.124226 11 12 13 14 15 11 C 0.000000 12 C 1.376715 0.000000 13 H 2.112976 1.081016 0.000000 14 Cl 7.531357 8.247322 9.320280 0.000000 15 N 9.958440 10.856922 11.902220 2.927207 0.000000 16 O 10.910132 11.735318 12.796471 3.556592 1.178214 17 C 8.961416 9.951078 10.968870 2.699375 1.312286 18 C 7.178338 8.383232 9.285932 4.013639 4.119101 19 H 6.680536 7.961535 8.790889 4.866469 5.198235 20 C 7.608322 8.559755 9.587931 1.730956 2.375391 21 C 6.632715 7.709817 8.689054 2.722692 3.620950 22 H 5.583460 6.635521 7.623570 2.853987 4.487187 23 Cl 11.083443 12.205729 13.166266 5.389733 2.929371 24 C 9.364358 10.476611 11.441539 4.009816 2.374981 25 C 8.564768 9.766806 10.672486 4.506018 3.620990 26 H 9.154655 10.414282 11.267154 5.586760 4.484042 16 17 18 19 20 16 O 0.000000 17 C 2.490499 0.000000 18 C 5.297314 2.806815 0.000000 19 H 6.376449 3.885950 1.079136 0.000000 20 C 3.440930 1.416236 2.406254 3.381263 0.000000 21 C 4.748826 2.421371 1.386660 2.143815 1.376150 22 H 5.551005 3.391925 2.147383 2.478801 2.115694 23 Cl 3.560363 2.700649 4.012209 4.867092 4.010608 24 C 3.441023 1.416121 2.406347 3.383012 2.428021 25 C 4.749212 2.421567 1.386562 2.146187 2.775430 26 H 5.547857 3.390037 2.150969 2.488025 3.856369 21 22 23 24 25 21 C 0.000000 22 H 1.080810 0.000000 23 Cl 4.505524 5.586166 0.000000 24 C 2.775334 3.856102 1.730501 0.000000 25 C 2.392263 3.377551 2.720951 1.376505 0.000000 26 H 3.379935 4.283608 2.845517 2.112719 1.081040 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.732100 -2.316498 0.000000 2 6 0 -1.242323 -5.809832 0.000000 3 1 0 -1.005400 -6.862729 0.000000 4 6 0 -1.858562 -3.073558 0.000000 5 6 0 -0.514256 -3.516627 0.000000 6 7 0 -2.143216 -1.791576 -0.000000 7 8 0 -2.391073 -0.638802 -0.000000 8 6 0 -0.228981 -4.863134 0.000000 9 1 0 0.809488 -5.163479 0.000000 10 17 0 -4.524031 -3.501200 -0.000000 11 6 0 -2.883297 -4.049516 0.000000 12 6 0 -2.563354 -5.388538 0.000000 13 1 0 -3.372848 -6.104998 0.000000 14 17 0 2.852246 0.831559 0.000000 15 7 0 3.351145 3.715938 -0.000000 16 8 0 4.498398 3.984261 0.000000 17 6 0 2.073553 3.416180 -0.000000 18 6 0 -0.659180 2.775573 -0.000000 19 1 0 -1.709311 2.527057 -0.000000 20 6 0 1.640609 2.067742 -0.000000 21 6 0 0.296806 1.771124 -0.000000 22 1 0 0.000000 0.731867 -0.000000 23 17 0 1.618949 6.078291 -0.000000 24 6 0 1.086590 4.431711 -0.000000 25 6 0 -0.249399 4.100198 -0.000000 26 1 0 -0.972763 4.903560 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5338871 0.0843187 0.0728183 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1855.0149582983 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1855.0002602391 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27041 LenP2D= 59182. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.83D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.000000 -0.000000 -0.004432 Ang= -0.51 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -2561.35276301 A.U. after 20 cycles NFock= 20 Conv=0.62D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27041 LenP2D= 59182. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000063302 -0.000148697 -0.000000000 2 6 0.000051300 0.000050732 0.000000000 3 1 -0.000056899 -0.000070376 -0.000000000 4 6 -0.000198863 0.000022893 0.000000000 5 6 -0.000109046 0.000142443 0.000000000 6 7 -0.000181164 -0.000255125 -0.000000000 7 8 -0.000076758 0.000603583 0.000000000 8 6 -0.000101990 0.000000151 0.000000000 9 1 0.000076132 -0.000009543 -0.000000000 10 17 -0.000115863 -0.000017147 0.000000000 11 6 0.000299010 -0.000068642 -0.000000000 12 6 0.000002531 -0.000121288 -0.000000000 13 1 -0.000018238 0.000076304 0.000000000 14 17 0.000039595 0.000063084 0.000000000 15 7 0.000208636 -0.000086038 -0.000000000 16 8 -0.000250182 0.000172372 0.000000000 17 6 -0.000053602 -0.000077883 -0.000000000 18 6 -0.000019593 0.000034875 0.000000000 19 1 0.000052155 -0.000060820 -0.000000000 20 6 -0.000079709 -0.000108340 -0.000000000 21 6 -0.000519809 0.000028352 0.000000000 22 1 0.000873911 -0.000295369 -0.000000000 23 17 -0.000009116 -0.000092409 -0.000000000 24 6 0.000070444 0.000205660 0.000000000 25 6 0.000134004 0.000032246 -0.000000000 26 1 -0.000080190 -0.000021016 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873911 RMS 0.000164567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845586 RMS 0.000113992 Search for a local minimum. Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.36D-04 DEPred=-1.46D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 4.2426D-01 1.5781D-01 Trust test= 9.28D-01 RLast= 5.26D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.01037 0.01162 0.01798 Eigenvalues --- 0.02132 0.02204 0.02208 0.02284 0.02300 Eigenvalues --- 0.02310 0.02336 0.02389 0.02390 0.02416 Eigenvalues --- 0.02465 0.02473 0.02484 0.02486 0.02486 Eigenvalues --- 0.02494 0.02521 0.02560 0.04231 0.08776 Eigenvalues --- 0.10517 0.14605 0.15997 0.16000 0.16000 Eigenvalues --- 0.16003 0.16024 0.17497 0.19968 0.22057 Eigenvalues --- 0.22476 0.23674 0.23776 0.24229 0.24910 Eigenvalues --- 0.24999 0.25000 0.25011 0.25036 0.26098 Eigenvalues --- 0.28384 0.32688 0.32828 0.33111 0.33618 Eigenvalues --- 0.36938 0.39791 0.41633 0.43222 0.43758 Eigenvalues --- 0.44728 0.45020 0.47816 0.48079 0.49611 Eigenvalues --- 0.49787 0.50840 0.50987 0.51466 0.52217 Eigenvalues --- 0.62036 0.62365 0.62410 0.62767 0.63117 Eigenvalues --- 1.30565 1.37326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-2.41218304D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70242 0.03105 -0.22495 -0.50851 Iteration 1 RMS(Cart)= 0.00920684 RMS(Int)= 0.00000890 Iteration 2 RMS(Cart)= 0.00004890 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 2.31D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26967 0.00016 0.00056 0.00066 0.00121 3.27088 R2 2.03944 -0.00009 0.00144 -0.00157 -0.00013 2.03931 R3 2.62059 -0.00003 0.00104 -0.00076 0.00028 2.62087 R4 2.62026 -0.00003 0.00095 -0.00073 0.00023 2.62049 R5 2.67479 -0.00005 -0.00127 0.00167 0.00039 2.67519 R6 2.48160 -0.00019 0.00178 -0.00299 -0.00121 2.48039 R7 2.67420 -0.00016 -0.00081 0.00070 -0.00011 2.67408 R8 2.60101 -0.00003 0.00029 -0.00056 -0.00027 2.60074 R9 2.22821 -0.00050 0.00009 -0.00110 -0.00101 2.22720 R10 5.20823 0.00038 0.01919 0.03328 0.05247 5.26070 R11 2.04285 0.00008 0.00181 -0.00109 0.00073 2.04358 R12 3.26909 0.00011 0.00071 0.00022 0.00093 3.27002 R13 2.60161 -0.00006 0.00033 -0.00075 -0.00042 2.60120 R14 2.04282 0.00008 0.00183 -0.00110 0.00073 2.04355 R15 3.27103 0.00006 0.00048 -0.00001 0.00047 3.27150 R16 2.22650 -0.00030 0.00021 -0.00090 -0.00069 2.22581 R17 2.47986 -0.00009 0.00200 -0.00266 -0.00066 2.47920 R18 2.67630 -0.00008 -0.00107 0.00116 0.00010 2.67640 R19 2.67608 -0.00011 -0.00110 0.00109 -0.00001 2.67607 R20 2.03927 -0.00008 0.00147 -0.00153 -0.00006 2.03921 R21 2.62041 -0.00007 0.00087 -0.00076 0.00010 2.62051 R22 2.62022 -0.00005 0.00094 -0.00083 0.00011 2.62033 R23 2.60055 -0.00005 0.00015 -0.00044 -0.00029 2.60026 R24 2.04243 0.00002 0.00172 -0.00119 0.00053 2.04297 R25 3.27017 0.00009 0.00067 0.00002 0.00069 3.27086 R26 2.60122 -0.00005 0.00027 -0.00052 -0.00025 2.60097 R27 2.04287 0.00008 0.00182 -0.00109 0.00073 2.04360 A1 2.10087 0.00001 -0.00045 0.00065 0.00020 2.10107 A2 2.10085 0.00001 -0.00046 0.00062 0.00016 2.10100 A3 2.08147 -0.00002 0.00092 -0.00127 -0.00036 2.08111 A4 2.10767 -0.00011 -0.00130 0.00090 -0.00040 2.10727 A5 2.06219 -0.00000 0.00106 -0.00178 -0.00072 2.06147 A6 2.11332 0.00011 0.00024 0.00088 0.00112 2.11445 A7 2.05671 0.00002 -0.00034 0.00030 -0.00004 2.05667 A8 2.12853 -0.00002 -0.00001 -0.00022 -0.00023 2.12830 A9 2.09795 -0.00000 0.00035 -0.00008 0.00027 2.09822 A10 1.87952 -0.00027 -0.00130 -0.00062 -0.00192 1.87761 A11 2.11343 -0.00001 -0.00129 0.00146 0.00018 2.11361 A12 2.10865 -0.00000 0.00031 -0.00007 0.00024 2.10889 A13 2.06111 0.00001 0.00097 -0.00140 -0.00042 2.06069 A14 2.05805 -0.00008 0.00071 -0.00186 -0.00115 2.05689 A15 2.09728 0.00004 -0.00015 0.00087 0.00072 2.09800 A16 2.12786 0.00004 -0.00056 0.00099 0.00043 2.12829 A17 2.11405 -0.00001 -0.00089 0.00080 -0.00009 2.11396 A18 2.10837 -0.00000 0.00023 0.00010 0.00034 2.10871 A19 2.06076 0.00002 0.00065 -0.00090 -0.00025 2.06051 A20 2.11193 -0.00000 -0.00047 0.00068 0.00021 2.11214 A21 2.11147 0.00003 -0.00034 0.00077 0.00043 2.11190 A22 2.05979 -0.00003 0.00080 -0.00145 -0.00064 2.05915 A23 2.09910 0.00003 -0.00019 0.00060 0.00041 2.09952 A24 2.10319 0.00001 -0.00036 0.00048 0.00012 2.10331 A25 2.08089 -0.00004 0.00055 -0.00108 -0.00053 2.08036 A26 2.05555 0.00007 0.00044 -0.00039 0.00005 2.05560 A27 2.12892 -0.00009 -0.00062 0.00020 -0.00042 2.12850 A28 2.09872 0.00001 0.00018 0.00020 0.00037 2.09909 A29 2.11423 0.00002 -0.00082 0.00103 0.00021 2.11444 A30 2.10272 0.00008 0.00105 0.00021 0.00126 2.10398 A31 2.06623 -0.00010 -0.00023 -0.00125 -0.00147 2.06476 A32 2.36950 -0.00085 -0.00229 -0.00543 -0.00771 2.36178 A33 2.05776 -0.00003 0.00018 -0.00066 -0.00048 2.05728 A34 2.09870 0.00003 0.00019 0.00019 0.00037 2.09908 A35 2.12673 0.00000 -0.00037 0.00047 0.00010 2.12683 A36 2.11404 0.00000 -0.00090 0.00111 0.00021 2.11426 A37 2.10853 -0.00001 0.00008 0.00016 0.00024 2.10877 A38 2.06062 0.00001 0.00081 -0.00127 -0.00045 2.06016 A39 3.13488 -0.00022 -0.01842 0.01356 -0.00486 3.13002 A40 3.14089 0.00008 -0.00491 0.00530 0.00039 3.14127 A41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.032126 0.001800 NO RMS Displacement 0.009201 0.001200 NO Predicted change in Energy=-1.108095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.722782 1.679391 0.000000 2 6 0 1.643651 5.691917 0.000000 3 1 0 2.352097 6.505971 0.000000 4 6 0 -0.198451 3.576061 0.000000 5 6 0 1.195283 3.327930 0.000000 6 7 0 -1.056666 2.582939 0.000000 7 8 0 -1.816910 1.682333 0.000000 8 6 0 2.085682 4.377337 0.000000 9 1 0 3.142492 4.147972 0.000000 10 17 0 -2.341177 5.217223 0.000000 11 6 0 -0.636173 4.921721 0.000000 12 6 0 0.280850 5.948272 0.000000 13 1 0 -0.091968 6.963374 0.000000 14 17 0 2.131466 -2.110295 -0.000000 15 7 0 1.204505 -4.887257 -0.000000 16 8 0 2.087220 -5.667094 -0.000000 17 6 0 0.221578 -4.018328 -0.000000 18 6 0 -1.881929 -2.159067 -0.000000 19 1 0 -2.689069 -1.442833 0.000000 20 6 0 0.478725 -2.625580 -0.000000 21 6 0 -0.563998 -1.727752 -0.000000 22 1 0 -0.331335 -0.671994 -0.000000 23 17 0 -1.439935 -6.147302 -0.000000 24 6 0 -1.128850 -4.444622 -0.000000 25 6 0 -2.148275 -3.519863 -0.000000 26 1 0 -3.166095 -3.885278 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.013306 0.000000 3 H 4.867434 1.079157 0.000000 4 C 2.699721 2.805385 3.884542 0.000000 5 C 1.730878 2.406131 3.382035 1.415649 0.000000 6 N 2.922624 4.117943 5.197099 1.312564 2.371979 7 O 3.539693 5.296437 6.375586 2.491107 3.432389 8 C 2.722243 1.386907 2.145241 2.420600 1.376250 9 H 2.847713 2.151810 2.486942 3.389540 2.112840 10 Cl 5.388137 4.013003 4.867000 2.699016 4.009485 11 C 4.009660 2.406408 3.382248 1.415063 2.427838 12 C 4.505830 1.386703 2.145016 2.420147 2.775315 13 H 5.586931 2.151506 2.486498 3.388986 3.856613 14 Cl 3.811659 7.817446 8.619090 6.145173 5.518218 15 N 6.587069 10.588284 11.450878 8.578813 8.215192 16 O 7.355518 11.367667 12.175946 9.521564 9.039137 17 C 5.892166 9.813824 10.737783 7.605996 7.410507 18 C 5.265710 8.606257 9.644162 5.977105 6.290975 19 H 5.404878 8.347281 9.412589 5.602898 6.152102 20 C 4.481122 8.398679 9.321735 6.238503 5.996477 21 C 4.103412 7.741137 8.734861 5.316395 5.353036 22 H 3.122244 6.663327 7.663158 4.250132 4.281350 23 Cl 8.441558 12.234198 13.209270 9.802299 9.834856 24 C 6.755393 10.508862 11.490538 8.074465 8.112592 25 C 6.482078 9.961706 10.989573 7.358937 7.620476 26 H 7.407204 10.717104 11.765564 8.029850 8.429234 6 7 8 9 10 6 N 0.000000 7 O 1.178585 0.000000 8 C 3.618592 4.742706 0.000000 9 H 4.481323 5.538506 1.081414 0.000000 10 Cl 2.930771 3.573556 4.505828 5.586942 0.000000 11 C 2.376282 3.447865 2.775760 3.857071 1.730422 12 C 3.621382 4.753822 2.392750 3.380839 2.722032 13 H 4.485404 5.555611 3.380791 4.288149 2.847452 14 Cl 5.673679 5.474824 6.487793 6.339407 8.584698 15 N 7.804916 7.231076 9.306404 9.240734 10.708518 16 O 8.828763 8.322037 10.044430 9.871632 11.750704 17 C 6.723886 6.054170 8.600121 8.672958 9.584525 18 C 4.813282 3.841950 7.646339 8.063718 7.390572 19 H 4.344143 3.244584 7.528121 8.078626 6.669135 20 C 5.430110 4.881399 7.184926 7.278507 8.334351 21 C 4.338753 3.632970 6.655292 6.947101 7.168754 22 H 3.334770 2.783844 5.598009 5.941343 6.222727 23 Cl 8.738650 7.838705 11.099459 11.269042 11.400204 24 C 7.027932 6.165469 9.389364 9.595678 9.737606 25 C 6.199662 5.212739 8.960589 9.316004 8.739215 26 H 6.803494 5.728752 9.790402 10.214274 9.139804 11 12 13 14 15 11 C 0.000000 12 C 1.376494 0.000000 13 H 2.112937 1.081400 0.000000 14 Cl 7.557054 8.268329 9.342115 0.000000 15 N 9.980187 10.874824 11.921337 2.927589 0.000000 16 O 10.933429 11.754985 12.817081 3.557074 1.177850 17 C 8.981104 9.966776 10.986178 2.699679 1.311938 18 C 7.189539 8.390861 9.296391 4.013692 4.119356 19 H 6.687446 7.965478 8.798252 4.866525 5.198458 20 C 7.629204 8.576135 9.605922 1.731206 2.375276 21 C 6.649865 7.722377 8.703935 2.722474 3.620783 22 H 5.602015 6.648510 7.639119 2.852035 4.486340 23 Cl 11.098167 12.217364 13.179789 5.390021 2.929296 24 C 9.379292 10.488064 11.455020 4.009831 2.374967 25 C 8.575943 9.774775 10.683008 4.505893 3.620897 26 H 9.163173 10.420179 11.275793 5.587014 4.483983 16 17 18 19 20 16 O 0.000000 17 C 2.489788 0.000000 18 C 5.297206 2.807418 0.000000 19 H 6.376308 3.886521 1.079104 0.000000 20 C 3.440648 1.416288 2.406309 3.381391 0.000000 21 C 4.748406 2.421543 1.386714 2.144086 1.375996 22 H 5.549814 3.391706 2.148425 2.480544 2.114875 23 Cl 3.559694 2.700584 4.012652 4.867480 4.010459 24 C 3.440573 1.416115 2.406427 3.383049 2.427593 25 C 4.748685 2.421709 1.386617 2.146279 2.775044 26 H 5.547268 3.390285 2.151485 2.488593 3.856365 21 22 23 24 25 21 C 0.000000 22 H 1.081091 0.000000 23 Cl 4.505517 5.586411 0.000000 24 C 2.774966 3.856002 1.730865 0.000000 25 C 2.391986 3.378111 2.721246 1.376374 0.000000 26 H 3.380211 4.284981 2.845414 2.112636 1.081427 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.772137 -2.294156 0.000000 2 6 0 -1.109003 -5.839284 -0.000000 3 1 0 -0.844092 -6.885420 -0.000000 4 6 0 -1.798209 -3.119875 -0.000000 5 6 0 -0.442461 -3.527318 -0.000000 6 7 0 -2.115978 -1.846358 -0.000000 7 8 0 -2.388061 -0.699609 -0.000000 8 6 0 -0.121368 -4.865586 -0.000000 9 1 0 0.925238 -5.137750 -0.000000 10 17 0 -4.450929 -3.617635 -0.000000 11 6 0 -2.796024 -4.123254 -0.000000 12 6 0 -2.440858 -5.453138 -0.000000 13 1 0 -3.231598 -6.190808 -0.000000 14 17 0 2.846825 0.903407 0.000000 15 7 0 3.272606 3.799868 0.000000 16 8 0 4.412230 4.097509 0.000000 17 6 0 2.003353 3.467938 0.000000 18 6 0 -0.712778 2.757847 -0.000000 19 1 0 -1.756258 2.482866 -0.000000 20 6 0 1.604402 2.109001 0.000000 21 6 0 0.268746 1.778262 0.000000 22 1 0 0.000000 0.731107 0.000000 23 17 0 1.481226 6.117568 0.000000 24 6 0 0.990564 4.457706 0.000000 25 6 0 -0.336453 4.092421 0.000000 26 1 0 -1.079888 4.877781 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5342350 0.0840198 0.0726016 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1853.8633481988 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1853.8486718074 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27015 LenP2D= 59136. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.83D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999936 -0.000000 -0.000000 -0.011315 Ang= -1.30 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RwB97XD) = -2561.35278910 A.U. after 19 cycles NFock= 19 Conv=0.73D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27015 LenP2D= 59136. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000078773 0.000135803 0.000000000 2 6 -0.000048173 -0.000059456 -0.000000000 3 1 -0.000027277 -0.000047299 -0.000000000 4 6 0.000177227 0.000379014 0.000000000 5 6 -0.000128339 -0.000204716 -0.000000000 6 7 0.000234117 -0.000145503 -0.000000000 7 8 -0.000720851 0.000072025 0.000000000 8 6 0.000179279 0.000071640 -0.000000000 9 1 -0.000177214 0.000083783 0.000000000 10 17 0.000049968 -0.000004838 -0.000000000 11 6 -0.000065692 -0.000189069 -0.000000000 12 6 0.000023160 0.000216111 0.000000000 13 1 0.000113480 -0.000153825 -0.000000000 14 17 -0.000060787 0.000066924 0.000000000 15 7 -0.000100388 0.000116847 0.000000000 16 8 0.000207201 -0.000201597 -0.000000000 17 6 -0.000190687 0.000210874 0.000000000 18 6 0.000038326 -0.000028020 -0.000000000 19 1 0.000048128 -0.000043711 -0.000000000 20 6 0.000111847 -0.000188110 -0.000000000 21 6 -0.000466711 0.000273921 0.000000000 22 1 0.000660959 -0.000432131 -0.000000000 23 17 -0.000012332 0.000040855 0.000000000 24 6 0.000156995 -0.000059040 -0.000000000 25 6 -0.000232089 -0.000017695 0.000000000 26 1 0.000151083 0.000107211 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720851 RMS 0.000173773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661774 RMS 0.000109673 Search for a local minimum. Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -2.61D-05 DEPred=-1.11D-05 R= 2.35D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 4.2426D-01 1.6043D-01 Trust test= 2.35D+00 RLast= 5.35D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00230 0.00230 0.00282 0.01162 0.01797 Eigenvalues --- 0.02132 0.02204 0.02208 0.02284 0.02300 Eigenvalues --- 0.02310 0.02336 0.02389 0.02390 0.02416 Eigenvalues --- 0.02465 0.02473 0.02484 0.02486 0.02486 Eigenvalues --- 0.02494 0.02521 0.02560 0.04231 0.08841 Eigenvalues --- 0.11188 0.14721 0.15895 0.16000 0.16002 Eigenvalues --- 0.16004 0.16016 0.16408 0.19914 0.21300 Eigenvalues --- 0.22131 0.23676 0.23776 0.24053 0.24910 Eigenvalues --- 0.24999 0.25005 0.25019 0.25316 0.26106 Eigenvalues --- 0.28787 0.32791 0.32895 0.33292 0.34051 Eigenvalues --- 0.37132 0.39865 0.43041 0.43676 0.44486 Eigenvalues --- 0.44954 0.45582 0.47813 0.48081 0.49722 Eigenvalues --- 0.49944 0.50970 0.51210 0.51411 0.52178 Eigenvalues --- 0.62357 0.62373 0.62694 0.63065 0.63285 Eigenvalues --- 1.36916 1.37360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-5.16597091D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.83698 -0.09923 -0.17133 0.10754 Iteration 1 RMS(Cart)= 0.02230335 RMS(Int)= 0.00004025 Iteration 2 RMS(Cart)= 0.00019335 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.45D-08 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27088 -0.00010 0.00220 -0.00120 0.00099 3.27188 R2 2.03931 -0.00005 0.00032 -0.00050 -0.00018 2.03913 R3 2.62087 -0.00014 0.00063 -0.00055 0.00008 2.62095 R4 2.62049 -0.00014 0.00050 -0.00051 -0.00001 2.62048 R5 2.67519 0.00002 -0.00005 0.00037 0.00033 2.67552 R6 2.48039 0.00029 -0.00106 0.00163 0.00057 2.48096 R7 2.67408 -0.00010 -0.00134 0.00068 -0.00066 2.67342 R8 2.60074 0.00006 -0.00014 0.00011 -0.00003 2.60070 R9 2.22720 0.00033 -0.00149 0.00067 -0.00082 2.22638 R10 5.26070 0.00029 0.10036 0.02492 0.12529 5.38599 R11 2.04358 -0.00019 0.00174 -0.00118 0.00056 2.04414 R12 3.27002 -0.00005 0.00165 -0.00052 0.00113 3.27116 R13 2.60120 0.00006 -0.00056 0.00044 -0.00011 2.60109 R14 2.04355 -0.00018 0.00176 -0.00118 0.00058 2.04413 R15 3.27150 -0.00004 0.00096 -0.00051 0.00045 3.27195 R16 2.22581 0.00029 -0.00089 0.00047 -0.00043 2.22539 R17 2.47920 0.00013 -0.00021 0.00061 0.00039 2.47960 R18 2.67640 -0.00011 -0.00074 -0.00001 -0.00074 2.67565 R19 2.67607 -0.00005 -0.00098 0.00054 -0.00044 2.67563 R20 2.03921 -0.00006 0.00042 -0.00055 -0.00012 2.03909 R21 2.62051 -0.00009 0.00026 -0.00023 0.00003 2.62054 R22 2.62033 -0.00008 0.00032 -0.00018 0.00014 2.62047 R23 2.60026 0.00001 -0.00025 -0.00012 -0.00037 2.59989 R24 2.04297 -0.00020 0.00144 -0.00123 0.00020 2.04317 R25 3.27086 -0.00004 0.00142 -0.00060 0.00081 3.27168 R26 2.60097 0.00008 -0.00029 0.00048 0.00019 2.60116 R27 2.04360 -0.00018 0.00177 -0.00115 0.00062 2.04422 A1 2.10107 -0.00003 0.00002 -0.00016 -0.00014 2.10093 A2 2.10100 -0.00000 -0.00002 0.00019 0.00017 2.10118 A3 2.08111 0.00003 -0.00001 -0.00003 -0.00003 2.08108 A4 2.10727 0.00017 -0.00095 0.00152 0.00058 2.10784 A5 2.06147 -0.00001 -0.00037 -0.00036 -0.00073 2.06074 A6 2.11445 -0.00016 0.00132 -0.00117 0.00015 2.11460 A7 2.05667 0.00022 0.00097 0.00075 0.00172 2.05839 A8 2.12830 -0.00016 -0.00101 -0.00078 -0.00179 2.12650 A9 2.09822 -0.00006 0.00004 0.00003 0.00007 2.09829 A10 1.87761 -0.00025 -0.00350 -0.00453 -0.00803 1.86957 A11 2.11361 0.00004 -0.00010 0.00027 0.00017 2.11378 A12 2.10889 -0.00006 0.00017 -0.00052 -0.00035 2.10854 A13 2.06069 0.00003 -0.00007 0.00025 0.00018 2.06086 A14 2.05689 -0.00001 -0.00206 0.00081 -0.00125 2.05564 A15 2.09800 0.00003 0.00135 -0.00020 0.00115 2.09915 A16 2.12829 -0.00002 0.00071 -0.00061 0.00010 2.12839 A17 2.11396 -0.00002 -0.00092 0.00027 -0.00064 2.11332 A18 2.10871 -0.00004 0.00046 -0.00057 -0.00011 2.10860 A19 2.06051 0.00007 0.00046 0.00029 0.00075 2.06126 A20 2.11214 0.00001 -0.00005 0.00030 0.00026 2.11239 A21 2.11190 -0.00001 0.00040 -0.00003 0.00037 2.11228 A22 2.05915 0.00001 -0.00035 -0.00028 -0.00063 2.05852 A23 2.09952 -0.00000 0.00049 0.00003 0.00052 2.10004 A24 2.10331 -0.00001 -0.00013 0.00018 0.00004 2.10335 A25 2.08036 0.00001 -0.00036 -0.00021 -0.00057 2.07979 A26 2.05560 0.00014 0.00043 0.00126 0.00169 2.05729 A27 2.12850 -0.00013 -0.00099 -0.00111 -0.00211 2.12639 A28 2.09909 -0.00001 0.00056 -0.00015 0.00042 2.09951 A29 2.11444 0.00003 -0.00024 0.00059 0.00035 2.11479 A30 2.10398 0.00007 0.00194 0.00182 0.00375 2.10774 A31 2.06476 -0.00010 -0.00170 -0.00241 -0.00410 2.06065 A32 2.36178 -0.00066 -0.01494 -0.00336 -0.01831 2.34348 A33 2.05728 0.00003 -0.00046 0.00011 -0.00035 2.05693 A34 2.09908 0.00000 0.00055 0.00015 0.00070 2.09978 A35 2.12683 -0.00003 -0.00008 -0.00026 -0.00035 2.12648 A36 2.11426 -0.00003 -0.00016 -0.00011 -0.00028 2.11398 A37 2.10877 -0.00003 0.00017 -0.00040 -0.00023 2.10854 A38 2.06016 0.00007 -0.00001 0.00051 0.00050 2.06066 A39 3.13002 0.00034 0.00019 0.00002 0.00021 3.13024 A40 3.14127 0.00003 0.00086 -0.00007 0.00079 3.14207 A41 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.083328 0.001800 NO RMS Displacement 0.022214 0.001200 NO Predicted change in Energy=-2.605213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.713838 1.696117 0.000000 2 6 0 1.641255 5.708480 0.000000 3 1 0 2.351811 6.520567 0.000000 4 6 0 -0.206225 3.596800 0.000000 5 6 0 1.187109 3.345455 0.000000 6 7 0 -1.067479 2.605909 0.000000 7 8 0 -1.830210 1.707979 0.000000 8 6 0 2.079968 4.392747 0.000000 9 1 0 3.136566 4.161013 0.000000 10 17 0 -2.344857 5.242040 0.000000 11 6 0 -0.639785 4.943438 0.000000 12 6 0 0.279104 5.968240 0.000000 13 1 0 -0.091171 6.984601 0.000000 14 17 0 2.146737 -2.151280 -0.000000 15 7 0 1.195918 -4.922822 -0.000000 16 8 0 2.070718 -5.711189 -0.000000 17 6 0 0.220771 -4.044859 -0.000000 18 6 0 -1.866123 -2.166165 -0.000000 19 1 0 -2.666680 -1.442678 0.000000 20 6 0 0.490131 -2.654822 -0.000000 21 6 0 -0.544097 -1.747518 -0.000000 22 1 0 -0.297334 -0.694855 -0.000000 23 17 0 -1.460062 -6.158494 -0.000000 24 6 0 -1.133405 -4.458293 -0.000000 25 6 0 -2.144766 -3.524575 -0.000000 26 1 0 -3.166233 -3.880658 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.013020 0.000000 3 H 4.866450 1.079062 0.000000 4 C 2.701710 2.805776 3.884838 0.000000 5 C 1.731404 2.406271 3.381992 1.415823 0.000000 6 N 2.926337 4.118639 5.197700 1.312868 2.372782 7 O 3.544067 5.296704 6.375759 2.490977 3.433007 8 C 2.721372 1.386948 2.145115 2.420788 1.376233 9 H 2.846027 2.151885 2.486632 3.390072 2.113177 10 Cl 5.389487 4.013309 4.867578 2.698251 4.008967 11 C 4.010565 2.405916 3.381860 1.414712 2.427157 12 C 4.506606 1.386698 2.145036 2.420594 2.775513 13 H 5.588034 2.151693 2.486661 3.389755 3.857121 14 Cl 3.871674 7.875998 8.674271 6.211026 5.579872 15 N 6.639171 10.640625 11.501619 8.634231 8.268281 16 O 7.415898 11.427742 12.234985 9.582438 9.099646 17 C 5.931952 9.856237 10.778198 7.653579 7.453224 18 C 5.266245 8.620426 9.656618 5.997251 6.300808 19 H 5.388968 8.348496 9.412679 5.608046 6.146374 20 C 4.519748 8.442151 9.362351 6.290285 6.040621 21 C 4.117874 7.769663 8.760565 5.354987 5.379167 22 H 3.124349 6.690354 7.686370 4.292622 4.304378 23 Cl 8.471632 12.265531 13.239674 9.835540 9.865726 24 C 6.781118 10.538597 11.518772 8.108279 8.141454 25 C 6.491875 9.979142 11.005639 7.380509 7.635359 26 H 7.410500 10.726766 11.774306 8.042016 8.436130 6 7 8 9 10 6 N 0.000000 7 O 1.178150 0.000000 8 C 3.619284 4.743150 0.000000 9 H 4.482448 5.539516 1.081711 0.000000 10 Cl 2.929313 3.571337 4.505594 5.587004 0.000000 11 C 2.376334 3.447508 2.774945 3.856555 1.731021 12 C 3.621954 4.753843 2.392758 3.381000 2.722597 13 H 4.486214 5.555808 3.381058 4.288465 2.848793 14 Cl 5.741257 5.541659 6.544367 6.389428 8.650756 15 N 7.861600 7.288687 9.357423 9.288819 10.763897 16 O 8.889455 8.382200 10.103940 9.929572 11.809763 17 C 6.774387 6.107509 8.640012 8.708513 9.634778 18 C 4.838442 3.874310 7.654473 8.065983 7.423657 19 H 4.352988 3.259804 7.522158 8.067157 6.692460 20 C 5.486478 4.941458 7.224666 7.311581 8.390326 21 C 4.384776 3.687078 6.677467 6.961179 7.217801 22 H 3.389420 2.850144 5.615626 5.947362 6.280053 23 Cl 8.773191 7.875176 11.129263 11.296956 11.434816 24 C 7.064510 6.205518 9.416299 9.618997 9.775688 25 C 6.224419 5.242000 8.973983 9.325274 8.768898 26 H 6.817648 5.746113 9.796523 10.217326 9.159600 11 12 13 14 15 11 C 0.000000 12 C 1.376435 0.000000 13 H 2.113604 1.081708 0.000000 14 Cl 7.622317 8.331546 9.405984 0.000000 15 N 10.035581 10.929582 11.976782 2.930103 0.000000 16 O 10.993994 11.816046 12.878542 3.560721 1.177624 17 C 9.029399 10.013269 11.033871 2.700924 1.312146 18 C 7.214594 8.412523 9.321318 4.012888 4.120103 19 H 6.700059 7.974920 8.812053 4.865296 5.199141 20 C 7.681814 8.625643 9.656934 1.731444 2.375281 21 C 6.691640 7.759547 8.743857 2.720958 3.620802 22 H 5.648683 6.687983 7.682223 2.845111 4.483916 23 Cl 11.132194 12.250811 13.214189 5.391360 2.929354 24 C 9.414681 10.521776 11.490260 4.010193 2.375191 25 C 8.600710 9.797381 10.707943 4.505878 3.621500 26 H 9.178650 10.434133 11.292026 5.587343 4.484915 16 17 18 19 20 16 O 0.000000 17 C 2.489770 0.000000 18 C 5.297727 2.807957 0.000000 19 H 6.376764 3.886994 1.079039 0.000000 20 C 3.440877 1.415895 2.406392 3.381531 0.000000 21 C 4.748468 2.421322 1.386729 2.144362 1.375801 22 H 5.547186 3.389832 2.150780 2.484561 2.112243 23 Cl 3.559001 2.700491 4.012926 4.867735 4.009859 24 C 3.440371 1.415882 2.406393 3.383026 2.426599 25 C 4.748850 2.422078 1.386694 2.146320 2.774735 26 H 5.547657 3.390983 2.151691 2.488634 3.856381 21 22 23 24 25 21 C 0.000000 22 H 1.081199 0.000000 23 Cl 4.505075 5.585990 0.000000 24 C 2.774093 3.855189 1.731296 0.000000 25 C 2.391668 3.379397 2.721460 1.376473 0.000000 26 H 3.380220 4.287181 2.845972 2.113304 1.081754 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.890747 -2.260257 -0.000000 2 6 0 -0.776010 -5.910771 -0.000000 3 1 0 -0.448282 -6.938860 -0.000000 4 6 0 -1.628033 -3.237489 -0.000000 5 6 0 -0.250063 -3.562682 -0.000000 6 7 0 -2.022646 -1.985330 -0.000000 7 8 0 -2.363984 -0.857710 -0.000000 8 6 0 0.151040 -4.879168 -0.000000 9 1 0 1.212392 -5.088050 -0.000000 10 17 0 -4.245373 -3.893303 -0.000000 11 6 0 -2.562682 -4.299487 -0.000000 12 6 0 -2.128741 -5.605730 -0.000000 13 1 0 -2.873635 -6.390093 -0.000000 14 17 0 2.822134 1.095277 0.000000 15 7 0 3.055540 4.016069 0.000000 16 8 0 4.172172 4.390141 0.000000 17 6 0 1.811155 3.599854 0.000000 18 6 0 -0.851846 2.709322 0.000000 19 1 0 -1.874520 2.365137 0.000000 20 6 0 1.503797 2.217722 0.000000 21 6 0 0.193530 1.798163 0.000000 22 1 0 0.000000 0.734426 0.000000 23 17 0 1.112731 6.208466 0.000000 24 6 0 0.734218 4.519054 0.000000 25 6 0 -0.565613 4.066153 0.000000 26 1 0 -1.360319 4.800070 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5331979 0.0832099 0.0719773 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1850.0453818324 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1850.0307779232 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26951 LenP2D= 58997. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.84D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999569 -0.000000 -0.000000 -0.029363 Ang= -3.37 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -2561.35280788 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26951 LenP2D= 58997. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000109361 0.000229611 0.000000000 2 6 -0.000040690 -0.000125344 -0.000000000 3 1 0.000011272 0.000014881 0.000000000 4 6 0.000333410 -0.000117465 -0.000000000 5 6 -0.000010036 -0.000383263 -0.000000000 6 7 0.000923879 0.000638367 0.000000000 7 8 -0.001108010 -0.000515298 0.000000000 8 6 0.000321432 0.000161957 -0.000000000 9 1 -0.000392608 0.000100435 0.000000000 10 17 0.000291563 0.000042670 -0.000000000 11 6 -0.000661281 0.000019788 0.000000000 12 6 0.000048845 0.000319547 0.000000000 13 1 0.000138492 -0.000384917 -0.000000000 14 17 -0.000090381 -0.000100538 -0.000000000 15 7 -0.000632110 0.000468002 0.000000000 16 8 0.000558213 -0.000449287 -0.000000000 17 6 0.000067776 0.000016754 -0.000000000 18 6 0.000123383 0.000029845 -0.000000000 19 1 0.000016257 -0.000007534 -0.000000000 20 6 0.000333062 0.000009649 -0.000000000 21 6 -0.000303982 0.000383159 0.000000000 22 1 0.000175288 -0.000309826 -0.000000000 23 17 0.000006873 0.000243512 0.000000000 24 6 -0.000114049 -0.000447925 -0.000000000 25 6 -0.000277885 0.000020884 0.000000000 26 1 0.000390646 0.000142334 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108010 RMS 0.000285793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000947077 RMS 0.000170105 Search for a local minimum. Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -1.88D-05 DEPred=-2.61D-05 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 4.2426D-01 3.8133D-01 Trust test= 7.21D-01 RLast= 1.27D-01 DXMaxT set to 3.81D-01 ITU= 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00137 0.00230 0.00230 0.01162 0.01797 Eigenvalues --- 0.02132 0.02204 0.02208 0.02283 0.02300 Eigenvalues --- 0.02310 0.02336 0.02389 0.02390 0.02416 Eigenvalues --- 0.02465 0.02473 0.02484 0.02486 0.02486 Eigenvalues --- 0.02494 0.02521 0.02560 0.04230 0.08882 Eigenvalues --- 0.10308 0.14836 0.15955 0.16000 0.16003 Eigenvalues --- 0.16004 0.16176 0.16816 0.20006 0.21410 Eigenvalues --- 0.22122 0.23688 0.23786 0.24079 0.24909 Eigenvalues --- 0.25001 0.25019 0.25223 0.25423 0.26651 Eigenvalues --- 0.28362 0.32817 0.32942 0.33376 0.33965 Eigenvalues --- 0.38806 0.39992 0.42928 0.43467 0.44064 Eigenvalues --- 0.44997 0.45539 0.47986 0.48193 0.49750 Eigenvalues --- 0.49929 0.51032 0.51309 0.51581 0.52134 Eigenvalues --- 0.62359 0.62375 0.62731 0.63116 0.64421 Eigenvalues --- 1.37308 1.43567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-4.20222760D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16996 1.22858 -1.22186 -0.07519 -0.16293 RFO-DIIS coefs: 0.06144 Iteration 1 RMS(Cart)= 0.01608253 RMS(Int)= 0.00002652 Iteration 2 RMS(Cart)= 0.00013576 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 4.78D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27188 -0.00025 0.00170 -0.00137 0.00033 3.27221 R2 2.03913 0.00002 0.00037 -0.00053 -0.00016 2.03897 R3 2.62095 -0.00016 0.00053 -0.00058 -0.00005 2.62090 R4 2.62048 -0.00010 0.00041 -0.00043 -0.00002 2.62046 R5 2.67552 -0.00012 -0.00017 -0.00002 -0.00019 2.67532 R6 2.48096 -0.00014 -0.00034 0.00054 0.00020 2.48116 R7 2.67342 0.00012 -0.00127 0.00075 -0.00052 2.67290 R8 2.60070 0.00008 -0.00002 0.00014 0.00011 2.60082 R9 2.22638 0.00095 -0.00110 0.00092 -0.00018 2.22620 R10 5.38599 0.00014 0.09200 -0.00019 0.09181 5.47780 R11 2.04414 -0.00040 0.00147 -0.00151 -0.00004 2.04409 R12 3.27116 -0.00028 0.00136 -0.00111 0.00025 3.27141 R13 2.60109 0.00005 -0.00035 0.00031 -0.00004 2.60105 R14 2.04413 -0.00041 0.00149 -0.00152 -0.00003 2.04410 R15 3.27195 -0.00012 0.00078 -0.00062 0.00016 3.27212 R16 2.22539 0.00072 -0.00061 0.00062 0.00000 2.22539 R17 2.47960 -0.00007 0.00020 0.00019 0.00039 2.47999 R18 2.67565 0.00010 -0.00084 0.00038 -0.00046 2.67519 R19 2.67563 0.00008 -0.00096 0.00053 -0.00043 2.67520 R20 2.03909 -0.00002 0.00045 -0.00060 -0.00016 2.03893 R21 2.62054 -0.00021 0.00025 -0.00047 -0.00022 2.62032 R22 2.62047 -0.00010 0.00033 -0.00030 0.00002 2.62049 R23 2.59989 0.00027 -0.00018 0.00040 0.00022 2.60011 R24 2.04317 -0.00032 0.00120 -0.00138 -0.00018 2.04299 R25 3.27168 -0.00024 0.00118 -0.00104 0.00014 3.27181 R26 2.60116 0.00000 -0.00013 0.00018 0.00005 2.60121 R27 2.04422 -0.00042 0.00150 -0.00152 -0.00002 2.04420 A1 2.10093 -0.00001 -0.00009 -0.00007 -0.00016 2.10078 A2 2.10118 -0.00002 -0.00006 0.00005 -0.00001 2.10117 A3 2.08108 0.00003 0.00015 0.00002 0.00017 2.08124 A4 2.10784 0.00000 -0.00066 0.00068 0.00002 2.10786 A5 2.06074 0.00012 -0.00016 0.00027 0.00011 2.06086 A6 2.11460 -0.00012 0.00082 -0.00095 -0.00013 2.11447 A7 2.05839 -0.00002 0.00111 -0.00004 0.00107 2.05946 A8 2.12650 0.00009 -0.00109 0.00021 -0.00088 2.12563 A9 2.09829 -0.00008 -0.00001 -0.00018 -0.00019 2.09810 A10 1.86957 -0.00066 -0.00384 -0.00438 -0.00821 1.86136 A11 2.11378 0.00003 -0.00018 0.00017 -0.00001 2.11377 A12 2.10854 -0.00003 0.00003 -0.00027 -0.00024 2.10830 A13 2.06086 -0.00000 0.00015 0.00010 0.00025 2.06111 A14 2.05564 0.00024 -0.00158 0.00136 -0.00021 2.05543 A15 2.09915 -0.00018 0.00112 -0.00080 0.00032 2.09947 A16 2.12839 -0.00006 0.00046 -0.00056 -0.00010 2.12829 A17 2.11332 0.00007 -0.00091 0.00052 -0.00039 2.11293 A18 2.10860 -0.00004 0.00028 -0.00036 -0.00007 2.10853 A19 2.06126 -0.00004 0.00063 -0.00016 0.00047 2.06173 A20 2.11239 -0.00002 -0.00009 0.00005 -0.00004 2.11235 A21 2.11228 -0.00002 0.00025 -0.00014 0.00011 2.11238 A22 2.05852 0.00004 -0.00017 0.00010 -0.00007 2.05845 A23 2.10004 -0.00004 0.00037 -0.00014 0.00023 2.10027 A24 2.10335 -0.00003 -0.00016 0.00006 -0.00010 2.10325 A25 2.07979 0.00006 -0.00021 0.00008 -0.00013 2.07966 A26 2.05729 -0.00007 0.00066 0.00015 0.00081 2.05810 A27 2.12639 0.00016 -0.00111 0.00019 -0.00092 2.12547 A28 2.09951 -0.00009 0.00045 -0.00034 0.00012 2.09962 A29 2.11479 -0.00002 -0.00026 0.00024 -0.00002 2.11478 A30 2.10774 -0.00024 0.00197 -0.00079 0.00118 2.10892 A31 2.06065 0.00026 -0.00171 0.00055 -0.00116 2.05949 A32 2.34348 -0.00049 -0.01363 -0.00036 -0.01399 2.32949 A33 2.05693 0.00012 -0.00030 0.00040 0.00010 2.05703 A34 2.09978 -0.00011 0.00048 -0.00033 0.00015 2.09993 A35 2.12648 -0.00001 -0.00018 -0.00007 -0.00025 2.12623 A36 2.11398 0.00011 -0.00030 0.00025 -0.00004 2.11394 A37 2.10854 -0.00006 0.00004 -0.00029 -0.00025 2.10829 A38 2.06066 -0.00005 0.00026 0.00004 0.00030 2.06096 A39 3.13024 0.00005 0.00058 -0.00033 0.00025 3.13049 A40 3.14207 -0.00009 0.00000 -0.00026 -0.00025 3.14181 A41 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D53 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000947 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.059218 0.001800 NO RMS Displacement 0.016044 0.001200 NO Predicted change in Energy=-1.680650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.703121 1.705089 0.000000 2 6 0 1.639069 5.717344 0.000000 3 1 0 2.351708 6.527490 0.000000 4 6 0 -0.213553 3.610505 0.000000 5 6 0 1.179000 3.355442 0.000000 6 7 0 -1.077550 2.621863 0.000000 7 8 0 -1.842866 1.726260 0.000000 8 6 0 2.074507 4.400551 0.000000 9 1 0 3.130559 4.166452 0.000000 10 17 0 -2.348061 5.260636 0.000000 11 6 0 -0.643565 4.957994 0.000000 12 6 0 0.277619 5.980707 0.000000 13 1 0 -0.089882 6.998056 0.000000 14 17 0 2.160476 -2.182308 -0.000000 15 7 0 1.189580 -4.947914 -0.000000 16 8 0 2.058714 -5.742526 -0.000000 17 6 0 0.220815 -4.062605 -0.000000 18 6 0 -1.851975 -2.168289 -0.000000 19 1 0 -2.647156 -1.439020 0.000000 20 6 0 0.500479 -2.674853 -0.000000 21 6 0 -0.526939 -1.759670 -0.000000 22 1 0 -0.271020 -0.709294 -0.000000 23 17 0 -1.475841 -6.163507 -0.000000 24 6 0 -1.136214 -4.465775 -0.000000 25 6 0 -2.140685 -3.524608 -0.000000 26 1 0 -3.164842 -3.872843 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.012766 0.000000 3 H 4.865821 1.078977 0.000000 4 C 2.702638 2.805526 3.884504 0.000000 5 C 1.731580 2.406292 3.381883 1.415720 0.000000 6 N 2.927901 4.118497 5.197473 1.312975 2.372795 7 O 3.546050 5.296472 6.375442 2.490991 3.433061 8 C 2.720927 1.386921 2.144926 2.420618 1.376294 9 H 2.845327 2.151699 2.486184 3.390010 2.113367 10 Cl 5.390175 4.013201 4.867520 2.697972 4.008731 11 C 4.011025 2.405625 3.381565 1.414438 2.426915 12 C 4.506990 1.386688 2.144951 2.420559 2.775698 13 H 5.588413 2.151626 2.486523 3.389808 3.857291 14 Cl 3.914209 7.916840 8.711897 6.260407 5.624053 15 N 6.672794 10.674725 11.534099 8.672676 8.303363 16 O 7.456099 11.467551 12.273513 9.625091 9.140400 17 C 5.955126 9.882249 10.802352 7.685395 7.479675 18 C 5.257544 8.623839 9.658547 6.006571 6.300669 19 H 5.367526 8.341778 9.404994 5.605366 6.134031 20 C 4.542053 8.469083 9.386702 6.325787 6.068349 21 C 4.120403 7.784428 8.772892 5.379311 5.392087 22 H 3.118731 6.704485 7.697386 4.320182 4.315628 23 Cl 8.486496 12.282397 13.255623 9.855186 9.882236 24 C 6.792745 10.554530 11.533320 8.128813 8.156694 25 C 6.490345 9.984999 11.010280 7.390783 7.639071 26 H 7.403404 10.726101 11.772819 8.044290 8.433094 6 7 8 9 10 6 N 0.000000 7 O 1.178055 0.000000 8 C 3.619281 4.743168 0.000000 9 H 4.482626 5.539810 1.081688 0.000000 10 Cl 2.928706 3.570299 4.505424 5.586816 0.000000 11 C 2.376099 3.447089 2.774646 3.856236 1.731155 12 C 3.621921 4.753606 2.392843 3.380944 2.722627 13 H 4.486262 5.555608 3.381066 4.288266 2.849210 14 Cl 5.793520 5.594966 6.583420 6.422446 8.701972 15 N 7.901987 7.330779 9.390255 9.318748 10.804137 16 O 8.933037 8.426451 10.143089 9.966779 11.852815 17 C 6.809396 6.145709 8.663786 8.728344 9.670674 18 C 4.852350 3.894560 7.652903 8.059441 7.445471 19 H 4.353669 3.265866 7.509640 8.050050 6.706329 20 C 5.526788 4.986087 7.248373 7.329446 8.431261 21 C 4.415995 3.726040 6.686991 6.963922 7.252667 22 H 3.427405 2.898728 5.622456 5.945052 6.320931 23 Cl 8.794394 7.898299 11.144698 11.310481 11.457391 24 C 7.087881 6.232227 9.429765 9.629159 9.801614 25 C 6.237737 5.259307 8.976413 9.324077 8.787691 26 H 6.821877 5.753050 9.792846 10.210893 9.169928 11 12 13 14 15 11 C 0.000000 12 C 1.376417 0.000000 13 H 2.113864 1.081692 0.000000 14 Cl 7.671150 8.377347 9.452152 0.000000 15 N 10.074096 10.966604 12.014292 2.931078 0.000000 16 O 11.036459 11.857760 12.920483 3.561672 1.177626 17 C 9.061918 10.043472 11.065024 2.701445 1.312355 18 C 7.228012 8.422666 9.334177 4.012476 4.120360 19 H 6.703444 7.975378 8.816116 4.864751 5.199315 20 C 7.718108 8.658429 9.690908 1.731529 2.375218 21 C 6.718676 7.782078 8.768625 2.720445 3.620957 22 H 5.679520 6.712460 7.709479 2.842875 4.483218 23 Cl 11.152599 12.270149 13.234335 5.391916 2.929528 24 C 9.436637 10.541722 11.511483 4.010286 2.375242 25 C 8.613704 9.808119 10.720646 4.505747 3.621666 26 H 9.183709 10.437576 11.297426 5.587211 4.485172 16 17 18 19 20 16 O 0.000000 17 C 2.489981 0.000000 18 C 5.297986 2.808005 0.000000 19 H 6.376941 3.886960 1.078957 0.000000 20 C 3.440742 1.415650 2.406376 3.381552 0.000000 21 C 4.748551 2.421290 1.386611 2.144327 1.375917 22 H 5.546267 3.389188 2.151299 2.485664 2.111548 23 Cl 3.559537 2.700450 4.012884 4.867521 4.009557 24 C 3.440590 1.415654 2.406398 3.382927 2.426142 25 C 4.749117 2.422008 1.386706 2.146204 2.774496 26 H 5.548085 3.390971 2.151540 2.488272 3.856133 21 22 23 24 25 21 C 0.000000 22 H 1.081103 0.000000 23 Cl 4.504908 5.585699 0.000000 24 C 2.773846 3.854829 1.731370 0.000000 25 C 2.391481 3.379591 2.721361 1.376502 0.000000 26 H 3.379946 4.287453 2.846026 2.113504 1.081742 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.976019 -2.226507 -0.000000 2 6 0 -0.523858 -5.948423 -0.000000 3 1 0 -0.149484 -6.960370 -0.000000 4 6 0 -1.496840 -3.317020 -0.000000 5 6 0 -0.105529 -3.578773 -0.000000 6 7 0 -1.948420 -2.084145 -0.000000 7 8 0 -2.341287 -0.973529 -0.000000 8 6 0 0.355193 -4.875661 -0.000000 9 1 0 1.424901 -5.036203 -0.000000 10 17 0 -4.081390 -4.091072 -0.000000 11 6 0 -2.381845 -4.420379 -0.000000 12 6 0 -1.889117 -5.705581 -0.000000 13 1 0 -2.597281 -6.523236 -0.000000 14 17 0 2.798177 1.237705 0.000000 15 7 0 2.884615 4.167508 0.000000 16 8 0 3.981042 4.597220 0.000000 17 6 0 1.662645 3.688903 0.000000 18 6 0 -0.951944 2.664785 0.000000 19 1 0 -1.955892 2.269517 0.000000 20 6 0 1.425577 2.293243 0.000000 21 6 0 0.138138 1.807806 0.000000 22 1 0 0.000000 0.735565 0.000000 23 17 0 0.833105 6.258785 0.000000 24 6 0 0.540745 4.552278 0.000000 25 6 0 -0.734601 4.034352 0.000000 26 1 0 -1.565526 4.726978 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324671 0.0826862 0.0715719 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1847.6134688754 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1847.5989108484 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26914 LenP2D= 58910. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.85D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999762 -0.000000 -0.000000 -0.021836 Ang= -2.50 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -2561.35283969 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26914 LenP2D= 58910. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000206388 0.000282258 0.000000000 2 6 -0.000032611 -0.000147464 -0.000000000 3 1 0.000045610 0.000060382 0.000000000 4 6 0.000291310 -0.000497605 -0.000000000 5 6 0.000225911 -0.000392517 -0.000000000 6 7 0.001027475 0.000796096 0.000000000 7 8 -0.001129799 -0.000700096 0.000000000 8 6 0.000279766 0.000174042 -0.000000000 9 1 -0.000385833 0.000079389 0.000000000 10 17 0.000356779 0.000052245 -0.000000000 11 6 -0.000867182 0.000294675 0.000000000 12 6 0.000104749 0.000230718 0.000000000 13 1 0.000115230 -0.000395130 -0.000000000 14 17 -0.000170590 -0.000194732 -0.000000000 15 7 -0.000764155 0.000580104 0.000000000 16 8 0.000569146 -0.000472710 -0.000000000 17 6 0.000380792 -0.000151616 -0.000000000 18 6 0.000098387 -0.000008258 -0.000000000 19 1 -0.000018037 0.000042669 0.000000000 20 6 0.000358191 0.000271249 0.000000000 21 6 -0.000110899 0.000271758 0.000000000 22 1 0.000003688 -0.000082597 -0.000000000 23 17 0.000046375 0.000286148 0.000000000 24 6 -0.000363049 -0.000529827 -0.000000000 25 6 -0.000260619 0.000034488 0.000000000 26 1 0.000405755 0.000116331 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001129799 RMS 0.000327462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001126639 RMS 0.000202839 Search for a local minimum. Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -3.18D-05 DEPred=-1.68D-05 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 6.4131D-01 2.7984D-01 Trust test= 1.89D+00 RLast= 9.33D-02 DXMaxT set to 3.81D-01 ITU= 1 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00152 0.00230 0.00230 0.01162 0.01797 Eigenvalues --- 0.02132 0.02204 0.02208 0.02283 0.02300 Eigenvalues --- 0.02310 0.02336 0.02389 0.02390 0.02416 Eigenvalues --- 0.02465 0.02473 0.02484 0.02486 0.02486 Eigenvalues --- 0.02494 0.02521 0.02560 0.04230 0.08839 Eigenvalues --- 0.10239 0.14615 0.15942 0.16001 0.16003 Eigenvalues --- 0.16004 0.16152 0.17086 0.20014 0.22075 Eigenvalues --- 0.22121 0.23779 0.23831 0.23961 0.24909 Eigenvalues --- 0.25004 0.25028 0.25315 0.25384 0.26842 Eigenvalues --- 0.29388 0.32820 0.32991 0.33376 0.33894 Eigenvalues --- 0.39628 0.40121 0.42711 0.43072 0.43782 Eigenvalues --- 0.44939 0.45805 0.48032 0.48325 0.49672 Eigenvalues --- 0.49962 0.50887 0.51075 0.51676 0.52115 Eigenvalues --- 0.62359 0.62372 0.62734 0.63125 0.64190 Eigenvalues --- 1.37281 1.40725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-1.90564222D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38712 -0.69760 1.12863 -0.67754 -0.05334 RFO-DIIS coefs: -0.09295 0.00567 Iteration 1 RMS(Cart)= 0.00762997 RMS(Int)= 0.00000991 Iteration 2 RMS(Cart)= 0.00006137 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.26D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27221 -0.00033 0.00075 -0.00110 -0.00035 3.27187 R2 2.03897 0.00007 0.00028 -0.00034 -0.00006 2.03891 R3 2.62090 -0.00017 0.00031 -0.00054 -0.00024 2.62066 R4 2.62046 -0.00006 0.00028 -0.00039 -0.00011 2.62035 R5 2.67532 -0.00003 -0.00035 0.00026 -0.00009 2.67523 R6 2.48116 -0.00025 -0.00031 0.00036 0.00006 2.48122 R7 2.67290 0.00035 -0.00067 0.00064 -0.00003 2.67287 R8 2.60082 0.00004 0.00005 0.00008 0.00012 2.60094 R9 2.22620 0.00102 -0.00039 0.00063 0.00025 2.22645 R10 5.47780 -0.00003 0.03901 -0.00059 0.03842 5.51622 R11 2.04409 -0.00040 0.00068 -0.00104 -0.00035 2.04374 R12 3.27141 -0.00034 0.00047 -0.00085 -0.00039 3.27102 R13 2.60105 0.00004 -0.00016 0.00019 0.00003 2.60108 R14 2.04410 -0.00041 0.00070 -0.00105 -0.00036 2.04375 R15 3.27212 -0.00022 0.00036 -0.00069 -0.00033 3.27178 R16 2.22539 0.00074 -0.00019 0.00043 0.00024 2.22563 R17 2.47999 -0.00021 0.00018 -0.00013 0.00005 2.48004 R18 2.67519 0.00020 -0.00039 0.00023 -0.00016 2.67503 R19 2.67520 0.00024 -0.00058 0.00054 -0.00004 2.67515 R20 2.03893 0.00004 0.00030 -0.00038 -0.00008 2.03885 R21 2.62032 -0.00014 0.00009 -0.00028 -0.00020 2.62012 R22 2.62049 -0.00007 0.00018 -0.00026 -0.00008 2.62042 R23 2.60011 0.00022 0.00013 0.00011 0.00024 2.60035 R24 2.04299 -0.00028 0.00062 -0.00092 -0.00031 2.04268 R25 3.27181 -0.00029 0.00044 -0.00074 -0.00030 3.27152 R26 2.60121 -0.00002 -0.00012 0.00012 -0.00001 2.60120 R27 2.04420 -0.00042 0.00069 -0.00106 -0.00037 2.04383 A1 2.10078 -0.00000 -0.00007 -0.00001 -0.00007 2.10070 A2 2.10117 -0.00002 -0.00012 0.00005 -0.00008 2.10109 A3 2.08124 0.00003 0.00019 -0.00004 0.00015 2.08139 A4 2.10786 -0.00009 -0.00068 0.00042 -0.00026 2.10760 A5 2.06086 0.00009 0.00027 0.00006 0.00033 2.06118 A6 2.11447 0.00000 0.00041 -0.00048 -0.00007 2.11440 A7 2.05946 -0.00017 0.00030 0.00007 0.00037 2.05983 A8 2.12563 0.00020 -0.00023 0.00005 -0.00018 2.12545 A9 2.09810 -0.00003 -0.00008 -0.00011 -0.00019 2.09791 A10 1.86136 -0.00113 -0.00222 -0.00565 -0.00787 1.85349 A11 2.11377 0.00003 -0.00023 0.00019 -0.00005 2.11372 A12 2.10830 -0.00001 0.00010 -0.00024 -0.00015 2.10816 A13 2.06111 -0.00002 0.00014 0.00005 0.00019 2.06130 A14 2.05543 0.00032 -0.00046 0.00082 0.00036 2.05579 A15 2.09947 -0.00027 0.00030 -0.00060 -0.00031 2.09917 A16 2.12829 -0.00005 0.00016 -0.00022 -0.00006 2.12823 A17 2.11293 0.00016 -0.00044 0.00051 0.00007 2.11300 A18 2.10853 -0.00005 0.00020 -0.00037 -0.00017 2.10836 A19 2.06173 -0.00011 0.00024 -0.00014 0.00010 2.06183 A20 2.11235 0.00001 -0.00018 0.00013 -0.00005 2.11230 A21 2.11238 -0.00003 0.00003 -0.00014 -0.00011 2.11228 A22 2.05845 0.00002 0.00014 0.00001 0.00016 2.05861 A23 2.10027 -0.00005 0.00009 -0.00018 -0.00008 2.10019 A24 2.10325 -0.00002 -0.00016 0.00009 -0.00006 2.10319 A25 2.07966 0.00007 0.00006 0.00008 0.00015 2.07981 A26 2.05810 -0.00018 0.00003 -0.00010 -0.00007 2.05802 A27 2.12547 0.00027 -0.00017 0.00030 0.00013 2.12559 A28 2.09962 -0.00008 0.00015 -0.00020 -0.00005 2.09957 A29 2.11478 -0.00000 -0.00032 0.00019 -0.00013 2.11465 A30 2.10892 -0.00026 0.00014 -0.00037 -0.00023 2.10869 A31 2.05949 0.00026 0.00018 0.00018 0.00036 2.05985 A32 2.32949 -0.00026 -0.00600 -0.00073 -0.00674 2.32275 A33 2.05703 0.00007 -0.00000 0.00012 0.00012 2.05715 A34 2.09993 -0.00012 0.00007 -0.00021 -0.00014 2.09979 A35 2.12623 0.00005 -0.00007 0.00009 0.00002 2.12625 A36 2.11394 0.00012 -0.00011 0.00012 0.00001 2.11395 A37 2.10829 -0.00004 0.00003 -0.00017 -0.00013 2.10815 A38 2.06096 -0.00008 0.00008 0.00004 0.00012 2.06108 A39 3.13049 -0.00033 -0.00096 -0.00048 -0.00144 3.12905 A40 3.14181 -0.00008 0.00022 -0.00027 -0.00004 3.14177 A41 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A42 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D26 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D34 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D47 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D50 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D52 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D53 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001127 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.029728 0.001800 NO RMS Displacement 0.007659 0.001200 NO Predicted change in Energy=-8.109064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.687390 1.699909 0.000000 2 6 0 1.640234 5.712042 0.000000 3 1 0 2.356324 6.519096 0.000000 4 6 0 -0.221283 3.613475 0.000000 5 6 0 1.170073 3.352215 0.000000 6 7 0 -1.089444 2.628448 0.000000 7 8 0 -1.857313 1.734862 0.000000 8 6 0 2.070073 4.393543 0.000000 9 1 0 3.124981 4.155185 0.000000 10 17 0 -2.348637 5.272974 0.000000 11 6 0 -0.645720 4.962714 0.000000 12 6 0 0.280004 5.981342 0.000000 13 1 0 -0.082810 7.000172 0.000000 14 17 0 2.167053 -2.187748 -0.000000 15 7 0 1.190751 -4.951095 -0.000000 16 8 0 2.058437 -5.747479 -0.000000 17 6 0 0.223726 -4.063848 -0.000000 18 6 0 -1.845196 -2.165585 -0.000000 19 1 0 -2.638934 -1.434807 0.000000 20 6 0 0.506193 -2.676750 -0.000000 21 6 0 -0.519506 -1.759450 -0.000000 22 1 0 -0.261922 -0.709648 -0.000000 23 17 0 -1.477010 -6.161365 -0.000000 24 6 0 -1.134035 -4.464467 -0.000000 25 6 0 -2.136608 -3.521284 -0.000000 26 1 0 -3.161322 -3.867272 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.012410 0.000000 3 H 4.865393 1.078945 0.000000 4 C 2.702733 2.805215 3.884160 0.000000 5 C 1.731397 2.406207 3.381764 1.415672 0.000000 6 N 2.927967 4.118214 5.197159 1.313004 2.372605 7 O 3.544875 5.296300 6.375237 2.491141 3.432331 8 C 2.720682 1.386796 2.144742 2.420500 1.376359 9 H 2.845180 2.151343 2.485742 3.389827 2.113392 10 Cl 5.390390 4.012963 4.867184 2.698068 4.008819 11 C 4.011147 2.405634 3.381508 1.414423 2.427099 12 C 4.506818 1.386632 2.144828 2.420348 2.775703 13 H 5.588059 2.151316 2.486124 3.389527 3.857111 14 Cl 3.917135 7.917336 8.708901 6.273622 5.628957 15 N 6.669520 10.672606 11.529260 8.680190 8.303336 16 O 7.456625 11.467149 12.270192 9.634551 9.142955 17 C 5.946697 9.877982 10.795679 7.690209 7.476200 18 C 5.236526 8.614246 9.647615 6.002885 6.287922 19 H 5.342614 8.329990 9.392401 5.597337 6.117525 20 C 4.533251 8.465097 9.380116 6.332152 6.065406 21 C 4.103359 7.777382 8.763831 5.381195 5.383661 22 H 3.099319 6.697484 7.688300 4.323314 4.306895 23 Cl 8.474258 12.275789 13.247209 9.855168 9.874981 24 C 6.779378 10.547886 11.524812 8.129346 8.149199 25 C 6.471770 9.975913 10.999804 7.387371 7.627525 26 H 7.382649 10.715325 11.760998 8.037749 8.419143 6 7 8 9 10 6 N 0.000000 7 O 1.178185 0.000000 8 C 3.619130 4.742673 0.000000 9 H 4.482443 5.539062 1.081501 0.000000 10 Cl 2.929007 3.572063 4.505374 5.586586 0.000000 11 C 2.376065 3.447751 2.774795 3.856201 1.730950 12 C 3.621779 4.754021 2.392792 3.380642 2.722414 13 H 4.486121 5.556289 3.380743 4.287642 2.849067 14 Cl 5.813821 5.619821 6.582005 6.414859 8.720885 15 N 7.915097 7.347973 9.385918 9.309434 10.819374 16 O 8.947922 8.445029 10.141028 9.959933 11.868980 17 C 6.819916 6.160825 8.656585 8.716064 9.684694 18 C 4.853238 3.900466 7.638815 8.040820 7.455576 19 H 4.348674 3.264618 7.492957 8.029366 6.714060 20 C 5.539963 5.004846 7.241185 7.316650 8.446784 21 C 4.424758 3.741650 6.675720 6.947315 7.266410 22 H 3.439140 2.919059 5.610771 5.927706 6.336099 23 Cl 8.798354 7.905379 11.134984 11.296438 11.467512 24 C 7.093056 6.241379 9.419695 9.614448 9.812901 25 C 6.238250 5.263561 8.963295 9.306583 8.796814 26 H 6.818142 5.751899 9.777963 10.192027 9.176304 11 12 13 14 15 11 C 0.000000 12 C 1.376433 0.000000 13 H 2.113789 1.081503 0.000000 14 Cl 7.683801 8.384210 9.459374 0.000000 15 N 10.082471 10.970307 12.018932 2.930742 0.000000 16 O 11.046298 11.862886 12.926235 3.561388 1.177755 17 C 9.068338 10.045347 11.068266 2.701161 1.312381 18 C 7.228512 8.419554 9.333655 4.012311 4.120199 19 H 6.700834 7.969910 8.813776 4.864611 5.199113 20 C 7.725821 8.661046 9.694831 1.731352 2.375135 21 C 6.723349 7.781971 8.770501 2.720485 3.620991 22 H 5.685331 6.712900 7.711900 2.843360 4.483317 23 Cl 11.155096 12.269166 13.235175 5.391552 2.929455 24 C 9.439820 10.541083 11.512733 4.010067 2.375171 25 C 8.613999 9.805096 10.720034 4.505532 3.621558 26 H 9.181335 10.432541 11.295069 5.586804 4.484999 16 17 18 19 20 16 O 0.000000 17 C 2.490136 0.000000 18 C 5.297954 2.807818 0.000000 19 H 6.376867 3.886732 1.078915 0.000000 20 C 3.440761 1.415567 2.406309 3.381457 0.000000 21 C 4.748701 2.421289 1.386507 2.144148 1.376044 22 H 5.546513 3.389176 2.150933 2.485165 2.111750 23 Cl 3.559592 2.700385 4.012707 4.867280 4.009444 24 C 3.440639 1.415631 2.406369 3.382834 2.426166 25 C 4.749142 2.421890 1.386665 2.146094 2.774462 26 H 5.548068 3.390751 2.151261 2.487926 3.855906 21 22 23 24 25 21 C 0.000000 22 H 1.080941 0.000000 23 Cl 4.504849 5.585486 0.000000 24 C 2.773944 3.854770 1.731212 0.000000 25 C 2.391459 3.379312 2.721231 1.376498 0.000000 26 H 3.379660 4.286853 2.846009 2.113418 1.081548 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.996233 -2.202243 0.000000 2 6 0 -0.434894 -5.950751 -0.000000 3 1 0 -0.041921 -6.955587 -0.000000 4 6 0 -1.456245 -3.338076 -0.000000 5 6 0 -0.060348 -3.573873 -0.000000 6 7 0 -1.930394 -2.113673 -0.000000 7 8 0 -2.342041 -1.009741 -0.000000 8 6 0 0.424215 -4.862113 0.000000 9 1 0 1.496487 -5.003099 0.000000 10 17 0 -4.026101 -4.159912 -0.000000 11 6 0 -2.320911 -4.457427 -0.000000 12 6 0 -1.804362 -5.733258 -0.000000 13 1 0 -2.496992 -6.563869 -0.000000 14 17 0 2.790179 1.279956 0.000000 15 7 0 2.829269 4.210437 0.000000 16 8 0 3.918754 4.657795 0.000000 17 6 0 1.615160 3.712157 0.000000 18 6 0 -0.982400 2.646078 -0.000000 19 1 0 -1.979817 2.234720 -0.000000 20 6 0 1.400735 2.312925 0.000000 21 6 0 0.121181 1.806726 0.000000 22 1 0 0.000000 0.732599 -0.000000 23 17 0 0.744315 6.268269 0.000000 24 6 0 0.479580 4.557419 0.000000 25 6 0 -0.787222 4.018938 -0.000000 26 1 0 -1.629170 4.697812 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5328157 0.0826187 0.0715276 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1847.4775910237 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1847.4630346883 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26920 LenP2D= 58910. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.84D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999975 -0.000000 -0.000000 -0.007025 Ang= -0.80 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -2561.35285206 A.U. after 18 cycles NFock= 18 Conv=0.40D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26920 LenP2D= 58910. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000166845 0.000244406 0.000000000 2 6 -0.000022527 -0.000067065 -0.000000000 3 1 0.000060597 0.000078209 0.000000000 4 6 0.000158952 -0.000567076 -0.000000000 5 6 0.000271607 -0.000260247 -0.000000000 6 7 0.000932089 0.000535602 -0.000000000 7 8 -0.001010288 -0.000487577 0.000000000 8 6 0.000160024 0.000112868 0.000000000 9 1 -0.000266683 0.000030134 0.000000000 10 17 0.000292416 0.000014662 -0.000000000 11 6 -0.000690787 0.000330854 0.000000000 12 6 0.000080779 0.000160461 0.000000000 13 1 0.000059835 -0.000279742 -0.000000000 14 17 -0.000095431 -0.000120052 -0.000000000 15 7 -0.000591923 0.000433755 0.000000000 16 8 0.000409937 -0.000332798 -0.000000000 17 6 0.000382562 -0.000198084 -0.000000000 18 6 0.000045056 -0.000001874 -0.000000000 19 1 -0.000047797 0.000053199 0.000000000 20 6 0.000224962 0.000354782 0.000000000 21 6 -0.000035270 0.000110006 0.000000000 22 1 0.000064070 -0.000003032 -0.000000000 23 17 0.000047105 0.000213513 0.000000000 24 6 -0.000367225 -0.000442965 -0.000000000 25 6 -0.000182103 0.000028630 0.000000000 26 1 0.000286888 0.000059430 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010288 RMS 0.000268611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000967917 RMS 0.000157830 Search for a local minimum. Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 DE= -1.24D-05 DEPred=-8.11D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-02 DXNew= 6.4131D-01 1.1954D-01 Trust test= 1.52D+00 RLast= 3.98D-02 DXMaxT set to 3.81D-01 ITU= 1 1 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00132 0.00230 0.00230 0.01162 0.01797 Eigenvalues --- 0.02132 0.02204 0.02208 0.02283 0.02300 Eigenvalues --- 0.02310 0.02336 0.02389 0.02390 0.02416 Eigenvalues --- 0.02465 0.02473 0.02484 0.02486 0.02486 Eigenvalues --- 0.02494 0.02521 0.02560 0.04229 0.08804 Eigenvalues --- 0.09414 0.13076 0.15759 0.16001 0.16002 Eigenvalues --- 0.16005 0.16020 0.16702 0.20090 0.22079 Eigenvalues --- 0.22247 0.23716 0.23789 0.24159 0.24920 Eigenvalues --- 0.25005 0.25078 0.25148 0.25601 0.26955 Eigenvalues --- 0.29508 0.32823 0.32895 0.33117 0.33689 Eigenvalues --- 0.38511 0.39937 0.41622 0.43302 0.44035 Eigenvalues --- 0.44970 0.45323 0.47862 0.48211 0.49653 Eigenvalues --- 0.49952 0.50968 0.51478 0.51597 0.52611 Eigenvalues --- 0.62283 0.62366 0.62484 0.62807 0.63137 Eigenvalues --- 1.33060 1.37427 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.58529548D-05. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.80193 -0.03731 -0.75010 0.58060 RFO-DIIS coefs: 0.00383 0.00491 0.00000 Iteration 1 RMS(Cart)= 0.01971148 RMS(Int)= 0.00007099 Iteration 2 RMS(Cart)= 0.00051489 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.28D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27187 -0.00028 -0.00118 -0.00024 -0.00141 3.27045 R2 2.03891 0.00010 -0.00013 0.00021 0.00008 2.03899 R3 2.62066 -0.00006 -0.00064 0.00023 -0.00041 2.62025 R4 2.62035 -0.00002 -0.00036 0.00017 -0.00019 2.62017 R5 2.67523 0.00003 -0.00037 0.00020 -0.00017 2.67506 R6 2.48122 -0.00020 0.00091 -0.00108 -0.00017 2.48105 R7 2.67287 0.00036 -0.00016 0.00084 0.00068 2.67355 R8 2.60094 0.00003 0.00041 -0.00005 0.00037 2.60131 R9 2.22645 0.00082 0.00091 0.00006 0.00096 2.22741 R10 5.51622 -0.00005 0.08427 0.02907 0.11334 5.62956 R11 2.04374 -0.00027 -0.00107 0.00009 -0.00098 2.04276 R12 3.27102 -0.00028 -0.00109 -0.00047 -0.00156 3.26947 R13 2.60108 0.00004 0.00027 -0.00008 0.00019 2.60127 R14 2.04375 -0.00028 -0.00107 0.00005 -0.00102 2.04272 R15 3.27178 -0.00013 -0.00085 0.00015 -0.00070 3.27109 R16 2.22563 0.00053 0.00081 -0.00005 0.00076 2.22639 R17 2.48004 -0.00020 0.00059 -0.00078 -0.00019 2.47985 R18 2.67503 0.00024 -0.00055 0.00076 0.00020 2.67524 R19 2.67515 0.00026 -0.00020 0.00067 0.00046 2.67562 R20 2.03885 0.00007 -0.00019 0.00019 -0.00000 2.03885 R21 2.62012 -0.00003 -0.00050 0.00024 -0.00026 2.61985 R22 2.62042 -0.00000 -0.00020 0.00021 0.00002 2.62043 R23 2.60035 0.00008 0.00063 -0.00034 0.00029 2.60063 R24 2.04268 -0.00017 -0.00094 0.00016 -0.00079 2.04190 R25 3.27152 -0.00022 -0.00085 -0.00020 -0.00105 3.27047 R26 2.60120 -0.00000 0.00017 -0.00014 0.00003 2.60123 R27 2.04383 -0.00029 -0.00109 0.00004 -0.00105 2.04278 A1 2.10070 0.00001 -0.00031 0.00033 0.00002 2.10072 A2 2.10109 -0.00000 -0.00021 0.00017 -0.00004 2.10105 A3 2.08139 -0.00001 0.00052 -0.00049 0.00002 2.08142 A4 2.10760 0.00011 -0.00017 0.00097 0.00080 2.10840 A5 2.06118 0.00000 0.00095 -0.00046 0.00049 2.06167 A6 2.11440 -0.00011 -0.00078 -0.00051 -0.00129 2.11311 A7 2.05983 -0.00014 0.00123 -0.00078 0.00045 2.06028 A8 2.12545 0.00015 -0.00067 0.00056 -0.00011 2.12533 A9 2.09791 -0.00001 -0.00056 0.00022 -0.00034 2.09757 A10 1.85349 -0.00097 -0.01754 -0.01074 -0.02827 1.82522 A11 2.11372 0.00006 -0.00015 0.00032 0.00016 2.11389 A12 2.10816 0.00000 -0.00053 0.00041 -0.00012 2.10804 A13 2.06130 -0.00006 0.00069 -0.00073 -0.00004 2.06126 A14 2.05579 0.00019 0.00115 -0.00015 0.00099 2.05678 A15 2.09917 -0.00016 -0.00078 0.00003 -0.00076 2.09841 A16 2.12823 -0.00003 -0.00036 0.00013 -0.00024 2.12799 A17 2.11300 0.00012 0.00003 0.00039 0.00042 2.11342 A18 2.10836 -0.00002 -0.00057 0.00034 -0.00023 2.10813 A19 2.06183 -0.00010 0.00054 -0.00074 -0.00019 2.06164 A20 2.11230 0.00002 -0.00017 0.00013 -0.00004 2.11226 A21 2.11228 -0.00003 -0.00038 -0.00006 -0.00044 2.11184 A22 2.05861 0.00001 0.00055 -0.00007 0.00048 2.05909 A23 2.10019 -0.00003 -0.00027 0.00029 0.00002 2.10021 A24 2.10319 -0.00001 -0.00020 -0.00003 -0.00023 2.10296 A25 2.07981 0.00004 0.00047 -0.00026 0.00021 2.08002 A26 2.05802 -0.00011 0.00025 -0.00012 0.00013 2.05815 A27 2.12559 0.00018 -0.00001 0.00026 0.00024 2.12583 A28 2.09957 -0.00007 -0.00023 -0.00014 -0.00037 2.09920 A29 2.11465 0.00003 -0.00030 0.00033 0.00002 2.11467 A30 2.10869 -0.00014 -0.00036 0.00058 0.00022 2.10891 A31 2.05985 0.00011 0.00066 -0.00091 -0.00025 2.05960 A32 2.32275 -0.00017 -0.01464 -0.00591 -0.02056 2.30219 A33 2.05715 0.00004 0.00046 -0.00021 0.00025 2.05740 A34 2.09979 -0.00010 -0.00035 -0.00021 -0.00056 2.09923 A35 2.12625 0.00006 -0.00012 0.00043 0.00031 2.12656 A36 2.11395 0.00009 -0.00013 0.00034 0.00021 2.11416 A37 2.10815 -0.00001 -0.00049 0.00038 -0.00010 2.10805 A38 2.06108 -0.00008 0.00062 -0.00073 -0.00011 2.06098 A39 3.12905 0.00001 -0.00009 0.00267 0.00258 3.13163 A40 3.14177 -0.00007 -0.00030 -0.00018 -0.00048 3.14129 A41 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 A42 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D26 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D29 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D39 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D42 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D45 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D46 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D52 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.079562 0.001800 NO RMS Displacement 0.019957 0.001200 NO Predicted change in Energy=-1.274333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.649226 1.686760 0.000000 2 6 0 1.642376 5.698399 0.000000 3 1 0 2.366591 6.498226 0.000000 4 6 0 -0.240125 3.618878 0.000000 5 6 0 1.148384 3.343354 0.000000 6 7 0 -1.119080 2.643592 0.000000 7 8 0 -1.899415 1.760191 0.000000 8 6 0 2.058813 4.375833 0.000000 9 1 0 3.110785 4.127080 0.000000 10 17 0 -2.350106 5.300993 0.000000 11 6 0 -0.651441 4.972549 0.000000 12 6 0 0.285039 5.981434 0.000000 13 1 0 -0.067036 7.003453 0.000000 14 17 0 2.185289 -2.202517 -0.000000 15 7 0 1.192618 -4.959998 -0.000000 16 8 0 2.056174 -5.761451 -0.000000 17 6 0 0.231022 -4.067021 -0.000000 18 6 0 -1.826522 -2.156843 -0.000000 19 1 0 -2.616083 -1.421556 0.000000 20 6 0 0.521910 -2.681554 -0.000000 21 6 0 -0.498666 -1.758331 -0.000000 22 1 0 -0.234953 -0.710481 -0.000000 23 17 0 -1.481934 -6.154456 -0.000000 24 6 0 -1.129187 -4.460128 -0.000000 25 6 0 -2.125963 -3.510800 -0.000000 26 1 0 -3.152218 -3.850429 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011644 0.000000 3 H 4.864650 1.078986 0.000000 4 C 2.702356 2.805035 3.884021 0.000000 5 C 1.730648 2.406297 3.381901 1.415581 0.000000 6 N 2.929001 4.117947 5.196933 1.312914 2.372985 7 O 3.549401 5.296581 6.375562 2.491578 3.434456 8 C 2.720087 1.386578 2.144593 2.420351 1.376552 9 H 2.844523 2.150644 2.485188 3.389228 2.113113 10 Cl 5.390486 4.012212 4.866272 2.698432 4.008963 11 C 4.011169 2.405921 3.381747 1.414781 2.427683 12 C 4.506132 1.386533 2.144746 2.420221 2.775758 13 H 5.586839 2.150641 2.485517 3.388998 3.856627 14 Cl 3.926046 7.919547 8.702632 6.306446 5.641972 15 N 6.662424 10.667883 11.518209 8.697693 8.303470 16 O 7.459320 11.467318 12.263606 9.657305 9.149948 17 C 5.925985 9.866881 10.778919 7.700325 7.466940 18 C 5.182096 8.587088 9.617298 5.989625 6.253177 19 H 5.277736 8.296278 9.356815 5.572356 6.072526 20 C 4.511431 8.454529 9.363291 6.346348 6.057391 21 C 4.059815 7.758021 8.739591 5.383421 5.360966 22 H 3.049082 6.678182 7.663778 4.329362 4.283363 23 Cl 8.443272 12.257711 13.225034 9.851910 9.855301 24 C 6.745651 10.529825 11.502434 8.127777 8.129062 25 C 6.423916 9.950363 10.971037 7.374869 7.596102 26 H 7.329006 10.684954 11.728253 8.016909 8.381270 6 7 8 9 10 6 N 0.000000 7 O 1.178695 0.000000 8 C 3.619346 4.744382 0.000000 9 H 4.482465 5.541143 1.080982 0.000000 10 Cl 2.928686 3.569370 4.504941 5.585643 0.000000 11 C 2.375442 3.446256 2.775166 3.856055 1.730127 12 C 3.621151 4.752971 2.392536 3.379862 2.721579 13 H 4.484995 5.554224 3.379884 4.286265 2.847943 14 Cl 5.865461 5.691033 6.579566 6.396901 8.767695 15 N 7.947235 7.397406 9.375929 9.287323 10.855360 16 O 8.984820 8.498340 10.137284 9.944609 11.907685 17 C 6.845079 6.204447 8.638438 8.685408 9.717093 18 C 4.852283 3.917712 7.600769 7.991539 7.476193 19 H 4.332026 3.261460 7.447441 7.973981 6.727808 20 C 5.572256 5.058845 7.222797 7.284214 8.483486 21 C 4.445430 3.787096 6.645952 6.904071 7.298074 22 H 3.468644 2.979036 5.579602 5.881833 6.372731 23 Cl 8.805527 7.925650 11.109630 11.260686 11.488300 24 C 7.103727 6.267824 9.393485 9.576925 9.837180 25 C 6.236213 5.275857 8.928121 9.260710 8.814643 26 H 6.804849 5.748789 9.737877 10.142281 9.186507 11 12 13 14 15 11 C 0.000000 12 C 1.376533 0.000000 13 H 2.113315 1.080962 0.000000 14 Cl 7.715478 8.401666 9.477491 0.000000 15 N 10.102279 10.979009 12.029584 2.930717 0.000000 16 O 11.070227 11.875700 12.940277 3.561275 1.178157 17 C 9.082541 10.048600 11.074485 2.701024 1.312279 18 C 7.225583 8.407749 9.327744 4.012071 4.119816 19 H 6.689125 7.951148 8.802182 4.864471 5.198729 20 C 7.743516 8.666226 9.702897 1.730984 2.375112 21 C 6.732614 7.779342 8.772409 2.720462 3.620927 22 H 5.698271 6.712087 7.715761 2.843192 4.482896 23 Cl 11.157954 12.263850 13.233763 5.391321 2.929156 24 C 9.444767 10.536899 11.512681 4.010306 2.375005 25 C 8.610541 9.793643 10.713948 4.505386 3.621210 26 H 9.170541 10.415386 11.283842 5.586107 4.484277 16 17 18 19 20 16 O 0.000000 17 C 2.490436 0.000000 18 C 5.297973 2.807538 0.000000 19 H 6.376886 3.886450 1.078914 0.000000 20 C 3.440890 1.415674 2.406337 3.381508 0.000000 21 C 4.748912 2.421258 1.386367 2.144032 1.376196 22 H 5.546310 3.388730 2.150594 2.485037 2.111391 23 Cl 3.559868 2.700297 4.012437 4.866892 4.009543 24 C 3.440925 1.415875 2.406532 3.382866 2.426818 25 C 4.749284 2.421727 1.386674 2.145963 2.774686 26 H 5.547913 3.390166 2.150745 2.487341 3.855578 21 22 23 24 25 21 C 0.000000 22 H 1.080525 0.000000 23 Cl 4.504745 5.584964 0.000000 24 C 2.774394 3.854802 1.730658 0.000000 25 C 2.391494 3.379009 2.720972 1.376512 0.000000 26 H 3.379085 4.285990 2.845766 2.112909 1.080993 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.058792 -2.135154 -0.000000 2 6 0 -0.177226 -5.951638 -0.000000 3 1 0 0.267004 -6.934934 -0.000000 4 6 0 -1.331797 -3.395237 -0.000000 5 6 0 0.074335 -3.558526 -0.000000 6 7 0 -1.869545 -2.197502 -0.000000 7 8 0 -2.341580 -1.117454 -0.000000 8 6 0 0.624514 -4.820350 -0.000000 9 1 0 1.702099 -4.905979 -0.000000 10 17 0 -3.855777 -4.349730 -0.000000 11 6 0 -2.138196 -4.557703 -0.000000 12 6 0 -1.555989 -5.805052 -0.000000 13 1 0 -2.204352 -6.669982 -0.000000 14 17 0 2.761054 1.402662 0.000000 15 7 0 2.661275 4.331680 0.000000 16 8 0 3.728904 4.829898 0.000000 17 6 0 1.472272 3.776388 0.000000 18 6 0 -1.071692 2.588737 0.000000 19 1 0 -2.048609 2.130822 0.000000 20 6 0 1.324540 2.368443 0.000000 21 6 0 0.070126 1.802438 0.000000 22 1 0 0.000000 0.724192 0.000000 23 17 0 0.481513 6.288359 0.000000 24 6 0 0.298002 4.567458 0.000000 25 6 0 -0.941758 3.969310 0.000000 26 1 0 -1.814535 4.607125 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5332516 0.0824784 0.0714302 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1847.1220178319 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1847.1074689486 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26918 LenP2D= 58910. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.86D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999787 -0.000000 -0.000000 -0.020615 Ang= -2.36 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -2561.35285987 A.U. after 19 cycles NFock= 19 Conv=0.90D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26918 LenP2D= 58910. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000030869 -0.000083466 -0.000000000 2 6 0.000036989 0.000010191 -0.000000000 3 1 0.000041608 0.000058770 0.000000000 4 6 0.000016542 -0.000390760 -0.000000000 5 6 0.000174507 0.000274359 0.000000000 6 7 0.000200687 -0.000262385 -0.000000000 7 8 -0.000290992 0.000132420 0.000000000 8 6 -0.000146579 -0.000015854 0.000000000 9 1 0.000086134 -0.000064397 -0.000000000 10 17 -0.000056141 0.000016335 0.000000000 11 6 -0.000046001 0.000270915 0.000000000 12 6 -0.000001503 -0.000155583 -0.000000000 13 1 -0.000078133 0.000071191 0.000000000 14 17 0.000079353 0.000002496 -0.000000000 15 7 0.000072608 -0.000089083 -0.000000000 16 8 -0.000116855 0.000134925 0.000000000 17 6 0.000193530 -0.000202535 -0.000000000 18 6 -0.000031373 -0.000016628 0.000000000 19 1 -0.000058742 0.000041605 0.000000000 20 6 -0.000113435 0.000228371 0.000000000 21 6 0.000060954 -0.000219020 -0.000000000 22 1 0.000060767 0.000276723 0.000000000 23 17 -0.000014143 -0.000026208 -0.000000000 24 6 -0.000179770 -0.000006670 0.000000000 25 6 0.000159468 0.000080015 -0.000000000 26 1 -0.000080349 -0.000065728 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390760 RMS 0.000115544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441614 RMS 0.000084307 Search for a local minimum. Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 DE= -7.81D-06 DEPred=-1.27D-05 R= 6.13D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 6.4131D-01 3.5615D-01 Trust test= 6.13D-01 RLast= 1.19D-01 DXMaxT set to 3.81D-01 ITU= 1 1 1 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00121 0.00230 0.00230 0.01162 0.01797 Eigenvalues --- 0.02132 0.02204 0.02208 0.02283 0.02300 Eigenvalues --- 0.02309 0.02336 0.02389 0.02390 0.02416 Eigenvalues --- 0.02465 0.02473 0.02484 0.02486 0.02486 Eigenvalues --- 0.02494 0.02521 0.02560 0.04226 0.06447 Eigenvalues --- 0.08928 0.12560 0.15739 0.16000 0.16002 Eigenvalues --- 0.16007 0.16018 0.16920 0.20066 0.21709 Eigenvalues --- 0.22148 0.23652 0.23786 0.24263 0.24893 Eigenvalues --- 0.24922 0.25020 0.25094 0.25592 0.27185 Eigenvalues --- 0.29151 0.32819 0.33016 0.33280 0.33891 Eigenvalues --- 0.37538 0.39910 0.42077 0.43440 0.44455 Eigenvalues --- 0.44913 0.45522 0.47811 0.48260 0.49730 Eigenvalues --- 0.49887 0.50994 0.51542 0.51783 0.53032 Eigenvalues --- 0.62231 0.62366 0.62432 0.62792 0.63163 Eigenvalues --- 1.33385 1.37568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.70691962D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.49056 -2.00000 1.59223 -0.41109 0.32831 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00542310 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00001238 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.67D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27045 0.00009 -0.00047 0.00049 0.00002 3.27047 R2 2.03899 0.00007 0.00017 0.00009 0.00026 2.03925 R3 2.62025 0.00004 0.00013 -0.00021 -0.00008 2.62017 R4 2.62017 0.00006 0.00007 0.00003 0.00010 2.62027 R5 2.67506 0.00013 -0.00007 0.00021 0.00014 2.67520 R6 2.48105 0.00004 -0.00034 0.00052 0.00018 2.48123 R7 2.67355 0.00024 0.00055 0.00040 0.00095 2.67450 R8 2.60131 -0.00005 0.00001 -0.00010 -0.00008 2.60123 R9 2.22741 -0.00002 0.00036 -0.00004 0.00032 2.22773 R10 5.62956 -0.00011 -0.03592 0.03001 -0.00591 5.62365 R11 2.04276 0.00010 -0.00013 0.00012 -0.00001 2.04275 R12 3.26947 0.00006 -0.00053 0.00037 -0.00016 3.26931 R13 2.60127 -0.00006 0.00008 -0.00017 -0.00009 2.60118 R14 2.04272 0.00009 -0.00016 0.00011 -0.00004 2.04268 R15 3.27109 0.00008 0.00003 0.00003 0.00006 3.27115 R16 2.22639 -0.00018 0.00015 -0.00007 0.00007 2.22647 R17 2.47985 -0.00007 -0.00027 0.00011 -0.00015 2.47969 R18 2.67524 0.00017 0.00054 0.00002 0.00057 2.67580 R19 2.67562 0.00014 0.00040 0.00010 0.00050 2.67611 R20 2.03885 0.00007 0.00015 0.00009 0.00024 2.03909 R21 2.61985 0.00006 0.00014 -0.00014 0.00000 2.61986 R22 2.62043 -0.00001 0.00008 -0.00021 -0.00013 2.62031 R23 2.60063 -0.00006 -0.00008 0.00007 -0.00001 2.60063 R24 2.04190 0.00014 -0.00001 0.00018 0.00017 2.04206 R25 3.27047 0.00003 -0.00032 0.00013 -0.00019 3.27028 R26 2.60123 -0.00003 -0.00003 -0.00008 -0.00012 2.60111 R27 2.04278 0.00010 -0.00016 0.00012 -0.00004 2.04274 A1 2.10072 0.00003 0.00016 0.00003 0.00019 2.10091 A2 2.10105 0.00001 0.00004 -0.00004 -0.00000 2.10104 A3 2.08142 -0.00004 -0.00019 0.00000 -0.00019 2.08123 A4 2.10840 0.00034 0.00059 0.00095 0.00154 2.10995 A5 2.06167 -0.00011 -0.00001 -0.00013 -0.00013 2.06154 A6 2.11311 -0.00023 -0.00059 -0.00082 -0.00141 2.11170 A7 2.06028 -0.00001 -0.00082 0.00039 -0.00042 2.05986 A8 2.12533 -0.00003 0.00073 -0.00058 0.00016 2.12549 A9 2.09757 0.00005 0.00008 0.00018 0.00026 2.09783 A10 1.82522 -0.00044 -0.00003 -0.00981 -0.00984 1.81538 A11 2.11389 0.00004 0.00009 -0.00009 0.00000 2.11389 A12 2.10804 0.00002 0.00026 0.00003 0.00029 2.10833 A13 2.06126 -0.00006 -0.00035 0.00006 -0.00029 2.06097 A14 2.05678 0.00000 0.00034 0.00045 0.00079 2.05757 A15 2.09841 0.00001 -0.00026 -0.00025 -0.00051 2.09790 A16 2.12799 -0.00002 -0.00007 -0.00021 -0.00028 2.12772 A17 2.11342 0.00005 0.00029 0.00028 0.00056 2.11398 A18 2.10813 0.00002 0.00018 -0.00001 0.00017 2.10830 A19 2.06164 -0.00008 -0.00046 -0.00027 -0.00073 2.06090 A20 2.11226 0.00001 -0.00003 -0.00006 -0.00010 2.11216 A21 2.11184 0.00005 -0.00016 0.00027 0.00011 2.11195 A22 2.05909 -0.00005 0.00020 -0.00021 -0.00001 2.05907 A23 2.10021 0.00002 -0.00002 0.00007 0.00005 2.10026 A24 2.10296 -0.00000 -0.00004 -0.00001 -0.00005 2.10291 A25 2.08002 -0.00002 0.00006 -0.00006 -0.00000 2.08001 A26 2.05815 -0.00003 -0.00032 -0.00008 -0.00040 2.05775 A27 2.12583 0.00003 0.00055 -0.00004 0.00051 2.12634 A28 2.09920 0.00000 -0.00023 0.00012 -0.00011 2.09909 A29 2.11467 0.00003 0.00009 -0.00002 0.00007 2.11474 A30 2.10891 -0.00005 -0.00068 -0.00040 -0.00108 2.10783 A31 2.05960 0.00002 0.00059 0.00042 0.00101 2.06061 A32 2.30219 -0.00008 0.00494 -0.00695 -0.00202 2.30018 A33 2.05740 0.00002 0.00007 0.00021 0.00028 2.05767 A34 2.09923 -0.00001 -0.00028 0.00001 -0.00027 2.09896 A35 2.12656 -0.00001 0.00021 -0.00022 -0.00001 2.12655 A36 2.11416 0.00005 0.00017 0.00016 0.00033 2.11449 A37 2.10805 0.00001 0.00020 -0.00010 0.00011 2.10816 A38 2.06098 -0.00006 -0.00038 -0.00006 -0.00044 2.06054 A39 3.13163 0.00042 0.00339 0.00254 0.00593 3.13755 A40 3.14129 -0.00004 -0.00045 0.00007 -0.00038 3.14091 A41 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A42 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D42 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D50 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.013617 0.001800 NO RMS Displacement 0.005434 0.001200 NO Predicted change in Energy=-1.532414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.650493 1.680833 0.000000 2 6 0 1.641774 5.692482 0.000000 3 1 0 2.365512 6.492931 0.000000 4 6 0 -0.239763 3.611692 0.000000 5 6 0 1.149036 3.337250 0.000000 6 7 0 -1.119517 2.636998 0.000000 7 8 0 -1.905848 1.758704 0.000000 8 6 0 2.058892 4.370177 0.000000 9 1 0 3.110915 4.121673 0.000000 10 17 0 -2.350658 5.294223 0.000000 11 6 0 -0.652117 4.965571 0.000000 12 6 0 0.284182 5.974561 0.000000 13 1 0 -0.068787 6.996247 0.000000 14 17 0 2.186412 -2.197001 -0.000000 15 7 0 1.193560 -4.953995 -0.000000 16 8 0 2.057549 -5.755038 -0.000000 17 6 0 0.231912 -4.061193 -0.000000 18 6 0 -1.825705 -2.150945 -0.000000 19 1 0 -2.615449 -1.415667 0.000000 20 6 0 0.522822 -2.675425 -0.000000 21 6 0 -0.497875 -1.752343 -0.000000 22 1 0 -0.235341 -0.704106 -0.000000 23 17 0 -1.481714 -6.148535 -0.000000 24 6 0 -1.128545 -4.454396 -0.000000 25 6 0 -2.125034 -3.504857 -0.000000 26 1 0 -3.151207 -3.844665 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011659 0.000000 3 H 4.864929 1.079127 0.000000 4 C 2.702089 2.805329 3.884456 0.000000 5 C 1.730658 2.406223 3.382031 1.415656 0.000000 6 N 2.930394 4.118339 5.197465 1.313010 2.374171 7 O 3.557193 5.297191 6.376317 2.491868 3.438623 8 C 2.720177 1.386534 2.144784 2.420561 1.376509 9 H 2.844386 2.150771 2.485656 3.389266 2.112886 10 Cl 5.391270 4.012247 4.866124 2.699405 4.009688 11 C 4.011423 2.406312 3.382146 1.415282 2.428081 12 C 4.505874 1.386588 2.144911 2.420262 2.775496 13 H 5.586550 2.150773 2.485788 3.388871 3.856339 14 Cl 3.914692 7.908260 8.691778 6.295018 5.630639 15 N 6.650544 10.655908 11.506763 8.684781 8.291365 16 O 7.447004 11.455068 12.251840 9.644339 9.137565 17 C 5.914663 9.855044 10.767627 7.687369 7.455071 18 C 5.173633 8.575708 9.606399 5.976889 6.242545 19 H 5.271297 8.285514 9.346437 5.560416 6.063132 20 C 4.499847 8.442389 9.351698 6.333196 6.045197 21 C 4.049961 7.746195 8.728318 5.370242 5.349419 22 H 3.040444 6.666326 7.652566 4.315800 4.271892 23 Cl 8.432658 12.246055 13.213925 9.838927 9.843829 24 C 6.735287 10.518261 11.491406 8.114907 8.117705 25 C 6.414514 9.938808 10.959962 7.362032 7.585115 26 H 7.320345 10.673793 11.717512 8.004609 8.370902 6 7 8 9 10 6 N 0.000000 7 O 1.178863 0.000000 8 C 3.620248 4.747522 0.000000 9 H 4.483393 5.545407 1.080975 0.000000 10 Cl 2.928575 3.563390 4.505329 5.586023 0.000000 11 C 2.375019 3.443231 2.775619 3.856497 1.730045 12 C 3.620731 4.750756 2.392414 3.379883 2.721257 13 H 4.484092 5.550374 3.379832 4.286453 2.846720 14 Cl 5.856340 5.691590 6.568417 6.385950 8.758050 15 N 7.935585 7.393691 9.364241 9.275991 10.843775 16 O 8.973295 8.494989 10.125215 9.932724 11.896153 17 C 6.833164 6.200099 8.627043 8.674558 9.705333 18 C 4.839742 3.910470 7.590464 7.982228 7.463652 19 H 4.319943 3.252717 7.438109 7.965763 6.715113 20 C 5.560496 5.055684 7.211104 7.273154 8.471846 21 C 4.433143 3.782835 6.634932 6.894015 7.286076 22 H 3.456117 2.975908 5.568829 5.872442 6.360386 23 Cl 8.792996 7.918606 11.098613 11.250307 11.475704 24 C 7.091400 6.261535 9.382583 9.566712 9.824925 25 C 6.223621 5.268123 8.917478 9.250899 8.801973 26 H 6.792623 5.740093 9.727732 10.132952 9.173885 11 12 13 14 15 11 C 0.000000 12 C 1.376487 0.000000 13 H 2.112798 1.080939 0.000000 14 Cl 7.704524 8.390048 9.465819 0.000000 15 N 10.089813 10.966326 12.016731 2.930319 0.000000 16 O 11.057746 11.862897 12.927358 3.560369 1.178196 17 C 9.069949 10.035890 11.061528 2.700978 1.312198 18 C 7.212636 8.394967 9.314391 4.012382 4.119837 19 H 6.676442 7.938723 8.788958 4.865013 5.198876 20 C 7.730802 8.653277 9.689749 1.731017 2.375242 21 C 6.719685 7.766380 8.759107 2.720868 3.620985 22 H 5.684975 6.698843 7.702154 2.844930 4.483673 23 Cl 11.145025 12.251034 13.220501 5.391638 2.929848 24 C 9.432008 10.524208 11.499579 4.010582 2.375241 25 C 8.597537 9.780782 10.700530 4.505448 3.621197 26 H 9.157823 10.402841 11.270612 5.586141 4.484152 16 17 18 19 20 16 O 0.000000 17 C 2.490394 0.000000 18 C 5.298033 2.807639 0.000000 19 H 6.377072 3.886678 1.079040 0.000000 20 C 3.440843 1.415974 2.406379 3.381676 0.000000 21 C 4.748869 2.421441 1.386368 2.144170 1.376192 22 H 5.547005 3.389449 2.150024 2.484196 2.112087 23 Cl 3.561070 2.700649 4.012363 4.866764 4.010070 24 C 3.441346 1.416139 2.406641 3.383010 2.427293 25 C 4.749455 2.421715 1.386606 2.145978 2.774726 26 H 5.548033 3.390041 2.150731 2.487382 3.855595 21 22 23 24 25 21 C 0.000000 22 H 1.080614 0.000000 23 Cl 4.504935 5.585271 0.000000 24 C 2.774677 3.855190 1.730559 0.000000 25 C 2.391433 3.378631 2.720826 1.376451 0.000000 26 H 3.379050 4.285486 2.845176 2.112567 1.080972 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.054449 -2.133490 -0.000000 2 6 0 -0.196316 -5.945182 -0.000000 3 1 0 0.243923 -6.930425 -0.000000 4 6 0 -1.340880 -3.383963 -0.000000 5 6 0 0.064629 -3.553150 -0.000000 6 7 0 -1.875497 -2.184721 -0.000000 7 8 0 -2.351140 -1.106073 -0.000000 8 6 0 0.609832 -4.817085 -0.000000 9 1 0 1.687091 -4.906629 -0.000000 10 17 0 -3.869088 -4.329982 -0.000000 11 6 0 -2.152277 -4.543557 -0.000000 12 6 0 -1.574518 -5.792921 -0.000000 13 1 0 -2.226565 -6.655049 -0.000000 14 17 0 2.765047 1.387683 0.000000 15 7 0 2.674902 4.316616 0.000000 16 8 0 3.744505 4.810678 0.000000 17 6 0 1.484024 3.765553 0.000000 18 6 0 -1.064054 2.586512 0.000000 19 1 0 -2.042692 2.131985 0.000000 20 6 0 1.331434 2.357824 0.000000 21 6 0 0.075031 1.796259 0.000000 22 1 0 0.000000 0.718253 0.000000 23 17 0 0.501145 6.280996 0.000000 24 6 0 0.312244 4.560777 0.000000 25 6 0 -0.929335 3.966558 0.000000 26 1 0 -1.799806 4.607480 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5328165 0.0826999 0.0715884 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1847.9254861848 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1847.9109186138 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26933 LenP2D= 58935. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.86D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001763 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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(RwB97XD) = -2561.35286703 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26933 LenP2D= 58935. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000015688 -0.000054416 -0.000000000 2 6 0.000040512 0.000066445 0.000000000 3 1 -0.000023822 -0.000021056 -0.000000000 4 6 0.000013288 -0.000250537 -0.000000000 5 6 -0.000122867 0.000221488 0.000000000 6 7 -0.000058667 -0.000230057 -0.000000000 7 8 0.000076758 0.000194779 0.000000000 8 6 -0.000103186 -0.000026387 0.000000000 9 1 0.000102185 -0.000033955 -0.000000000 10 17 -0.000046696 -0.000010484 0.000000000 11 6 0.000133169 0.000030390 -0.000000000 12 6 -0.000013546 -0.000093941 -0.000000000 13 1 -0.000036823 0.000113307 0.000000000 14 17 0.000046458 0.000021527 -0.000000000 15 7 0.000172797 -0.000146244 -0.000000000 16 8 -0.000204202 0.000182197 0.000000000 17 6 0.000018311 -0.000073888 -0.000000000 18 6 -0.000080548 0.000014142 0.000000000 19 1 0.000015973 -0.000008791 -0.000000000 20 6 -0.000142385 0.000030378 0.000000000 21 6 -0.000003972 -0.000117260 -0.000000000 22 1 0.000162810 0.000166849 0.000000000 23 17 0.000011844 -0.000053639 -0.000000000 24 6 0.000065474 0.000107364 0.000000000 25 6 0.000074020 0.000014959 -0.000000000 26 1 -0.000112574 -0.000043173 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250537 RMS 0.000085830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274589 RMS 0.000057774 Search for a local minimum. Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 DE= -7.16D-06 DEPred=-1.53D-06 R= 4.67D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 6.4131D-01 4.0574D-02 Trust test= 4.67D+00 RLast= 1.35D-02 DXMaxT set to 3.81D-01 ITU= 1 1 1 1 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00130 0.00230 0.00230 0.01162 0.01797 Eigenvalues --- 0.02132 0.02204 0.02208 0.02283 0.02300 Eigenvalues --- 0.02309 0.02336 0.02389 0.02390 0.02416 Eigenvalues --- 0.02465 0.02473 0.02484 0.02486 0.02486 Eigenvalues --- 0.02494 0.02521 0.02560 0.03031 0.04225 Eigenvalues --- 0.08907 0.12281 0.15214 0.16000 0.16002 Eigenvalues --- 0.16011 0.16013 0.17198 0.19620 0.21747 Eigenvalues --- 0.22194 0.23581 0.23789 0.24196 0.24807 Eigenvalues --- 0.24957 0.25024 0.25079 0.25521 0.27218 Eigenvalues --- 0.28198 0.32835 0.33018 0.33164 0.33638 Eigenvalues --- 0.37756 0.39945 0.42144 0.43500 0.44379 Eigenvalues --- 0.45101 0.45394 0.47860 0.48325 0.49678 Eigenvalues --- 0.49921 0.51005 0.51508 0.51933 0.53047 Eigenvalues --- 0.62352 0.62371 0.62715 0.63103 0.63330 Eigenvalues --- 1.37232 1.37771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.93400828D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.68180 -0.72919 -0.04996 0.09734 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00422907 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.46D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27047 0.00006 0.00011 0.00002 0.00013 3.27060 R2 2.03925 -0.00003 0.00018 -0.00014 0.00004 2.03929 R3 2.62017 0.00003 -0.00001 0.00001 -0.00001 2.62016 R4 2.62027 0.00000 0.00009 -0.00006 0.00003 2.62030 R5 2.67520 -0.00012 0.00011 -0.00053 -0.00042 2.67478 R6 2.48123 -0.00006 0.00013 -0.00036 -0.00024 2.48099 R7 2.67450 0.00003 0.00062 -0.00017 0.00045 2.67495 R8 2.60123 -0.00001 -0.00009 0.00003 -0.00005 2.60117 R9 2.22773 -0.00027 0.00015 -0.00023 -0.00009 2.22764 R10 5.62365 -0.00007 -0.01314 -0.00031 -0.01345 5.61020 R11 2.04275 0.00011 0.00007 0.00011 0.00018 2.04292 R12 3.26931 0.00004 0.00000 0.00001 0.00001 3.26933 R13 2.60118 -0.00001 -0.00007 0.00005 -0.00002 2.60116 R14 2.04268 0.00012 0.00005 0.00014 0.00019 2.04287 R15 3.27115 0.00005 0.00011 0.00002 0.00013 3.27128 R16 2.22647 -0.00027 -0.00001 -0.00017 -0.00018 2.22629 R17 2.47969 -0.00005 -0.00010 -0.00014 -0.00024 2.47945 R18 2.67580 -0.00002 0.00039 -0.00027 0.00012 2.67592 R19 2.67611 -0.00005 0.00032 -0.00032 0.00000 2.67612 R20 2.03909 -0.00002 0.00017 -0.00011 0.00006 2.03915 R21 2.61986 0.00008 0.00003 0.00013 0.00016 2.62001 R22 2.62031 0.00002 -0.00008 0.00008 0.00000 2.62031 R23 2.60063 -0.00010 -0.00004 -0.00016 -0.00021 2.60042 R24 2.04206 0.00011 0.00018 0.00007 0.00025 2.04232 R25 3.27028 0.00005 -0.00005 0.00010 0.00005 3.27033 R26 2.60111 0.00002 -0.00008 0.00010 0.00002 2.60114 R27 2.04274 0.00012 0.00006 0.00014 0.00020 2.04294 A1 2.10091 0.00002 0.00014 0.00004 0.00017 2.10109 A2 2.10104 0.00002 0.00001 0.00006 0.00007 2.10111 A3 2.08123 -0.00004 -0.00014 -0.00009 -0.00024 2.08099 A4 2.10995 0.00014 0.00104 0.00004 0.00108 2.11103 A5 2.06154 -0.00008 -0.00014 -0.00026 -0.00041 2.06113 A6 2.11170 -0.00006 -0.00090 0.00022 -0.00067 2.11103 A7 2.05986 -0.00003 -0.00034 -0.00014 -0.00048 2.05938 A8 2.12549 -0.00003 0.00013 -0.00008 0.00005 2.12554 A9 2.09783 0.00007 0.00021 0.00022 0.00043 2.09826 A10 1.81538 -0.00014 -0.00460 -0.00011 -0.00472 1.81066 A11 2.11389 0.00001 -0.00000 0.00000 -0.00000 2.11389 A12 2.10833 0.00001 0.00022 -0.00007 0.00014 2.10847 A13 2.06097 -0.00001 -0.00022 0.00007 -0.00014 2.06082 A14 2.05757 -0.00007 0.00046 -0.00034 0.00012 2.05769 A15 2.09790 0.00007 -0.00028 0.00035 0.00007 2.09797 A16 2.12772 -0.00001 -0.00017 -0.00002 -0.00019 2.12753 A17 2.11398 -0.00003 0.00036 -0.00021 0.00015 2.11413 A18 2.10830 0.00001 0.00014 -0.00012 0.00003 2.10833 A19 2.06090 0.00002 -0.00050 0.00033 -0.00018 2.06073 A20 2.11216 0.00001 -0.00006 0.00010 0.00004 2.11221 A21 2.11195 0.00000 0.00011 -0.00007 0.00004 2.11198 A22 2.05907 -0.00001 -0.00005 -0.00003 -0.00008 2.05900 A23 2.10026 0.00001 0.00004 -0.00008 -0.00003 2.10023 A24 2.10291 0.00002 -0.00002 0.00011 0.00009 2.10300 A25 2.08001 -0.00003 -0.00003 -0.00003 -0.00006 2.07996 A26 2.05775 -0.00000 -0.00027 0.00001 -0.00026 2.05748 A27 2.12634 -0.00003 0.00032 -0.00011 0.00021 2.12656 A28 2.09909 0.00003 -0.00005 0.00010 0.00005 2.09914 A29 2.11474 0.00001 0.00006 -0.00002 0.00004 2.11478 A30 2.10783 0.00003 -0.00072 0.00030 -0.00042 2.10741 A31 2.06061 -0.00004 0.00067 -0.00028 0.00039 2.06100 A32 2.30018 -0.00020 0.00026 -0.00149 -0.00123 2.29895 A33 2.05767 -0.00005 0.00017 -0.00031 -0.00015 2.05753 A34 2.09896 0.00004 -0.00015 0.00020 0.00006 2.09902 A35 2.12655 0.00002 -0.00002 0.00011 0.00009 2.12664 A36 2.11449 -0.00003 0.00021 -0.00022 -0.00001 2.11448 A37 2.10816 0.00002 0.00009 0.00002 0.00011 2.10827 A38 2.06054 0.00001 -0.00030 0.00020 -0.00011 2.06043 A39 3.13755 0.00015 0.00406 -0.00052 0.00353 3.14109 A40 3.14091 0.00002 -0.00023 0.00030 0.00007 3.14098 A41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A42 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.015207 0.001800 NO RMS Displacement 0.004230 0.001200 NO Predicted change in Energy=-1.459050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.653982 1.677494 0.000000 2 6 0 1.640754 5.689200 0.000000 3 1 0 2.363457 6.490611 0.000000 4 6 0 -0.238301 3.605657 0.000000 5 6 0 1.150709 3.333434 0.000000 6 7 0 -1.117497 2.630630 0.000000 7 8 0 -1.906472 1.754772 0.000000 8 6 0 2.059374 4.367374 0.000000 9 1 0 3.111734 4.119891 0.000000 10 17 0 -2.351181 5.286176 0.000000 11 6 0 -0.652292 4.959285 0.000000 12 6 0 0.282760 5.969413 0.000000 13 1 0 -0.071676 6.990699 0.000000 14 17 0 2.186421 -2.192633 -0.000000 15 7 0 1.193506 -4.949323 -0.000000 16 8 0 2.057418 -5.750306 -0.000000 17 6 0 0.231900 -4.056663 -0.000000 18 6 0 -1.825880 -2.146486 -0.000000 19 1 0 -2.615629 -1.411169 0.000000 20 6 0 0.522687 -2.670803 -0.000000 21 6 0 -0.497974 -1.747844 -0.000000 22 1 0 -0.235864 -0.699363 -0.000000 23 17 0 -1.481440 -6.144115 -0.000000 24 6 0 -1.128549 -4.449892 -0.000000 25 6 0 -2.125119 -3.500418 -0.000000 26 1 0 -3.151328 -3.840444 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011727 0.000000 3 H 4.865126 1.079148 0.000000 4 C 2.701582 2.805708 3.884856 0.000000 5 C 1.730728 2.406196 3.382090 1.415434 0.000000 6 N 2.930796 4.118592 5.197740 1.312884 2.374593 7 O 3.561293 5.297408 6.376557 2.491701 3.440716 8 C 2.720256 1.386531 2.144902 2.420644 1.376482 9 H 2.844353 2.150933 2.486007 3.389273 2.112850 10 Cl 5.391096 4.012228 4.866054 2.699705 4.009543 11 C 4.011116 2.406415 3.382263 1.415520 2.427798 12 C 4.505643 1.386603 2.144982 2.420506 2.775198 13 H 5.586415 2.150887 2.485952 3.389140 3.856139 14 Cl 3.906581 7.900699 8.685049 6.284858 5.622287 15 N 6.642796 10.647919 11.499603 8.673969 8.282867 16 O 7.438749 11.447092 12.244743 9.633502 9.128880 17 C 5.907866 9.847167 10.760508 7.676733 7.446995 18 C 5.170325 8.568285 9.599479 5.967206 6.236152 19 H 5.269670 8.278408 9.339670 5.551597 6.057768 20 C 4.493052 8.434437 9.344514 6.322425 6.036992 21 C 4.045227 7.738461 8.721235 5.359795 5.342054 22 H 3.036605 6.658485 7.645404 4.305021 4.264508 23 Cl 8.426651 12.238277 13.206799 9.828705 9.836266 24 C 6.729587 10.510481 11.484281 8.104592 8.110189 25 C 6.410334 9.931308 10.952990 7.352305 7.578428 26 H 7.317012 10.666685 11.710832 7.995634 8.364930 6 7 8 9 10 6 N 0.000000 7 O 1.178817 0.000000 8 C 3.620606 4.749065 0.000000 9 H 4.483782 5.547629 1.081069 0.000000 10 Cl 2.928122 3.559295 4.505240 5.586024 0.000000 11 C 2.374668 3.441202 2.775516 3.856485 1.730052 12 C 3.620524 4.749310 2.392256 3.379915 2.721113 13 H 4.483742 5.548100 3.379823 4.286681 2.846321 14 Cl 5.846345 5.686280 6.561237 6.379982 8.747709 15 N 7.924419 7.386118 9.356845 9.269857 10.831908 16 O 8.962153 8.487556 10.117680 9.926348 11.884430 17 C 6.822079 6.192367 8.619980 8.668880 9.693345 18 C 4.829352 3.902089 7.584560 7.977939 7.451201 19 H 4.310515 3.244392 7.432846 7.962118 6.702564 20 C 5.549360 5.048418 7.203981 7.267510 8.460061 21 C 4.422087 3.775207 6.628417 6.889145 7.274051 22 H 3.444725 2.968789 5.562368 5.867847 6.348326 23 Cl 8.782289 7.910313 11.091833 11.244869 11.463333 24 C 7.080531 6.253240 9.375874 9.561443 9.812535 25 C 6.213297 5.259736 8.911348 9.246283 8.789502 26 H 6.783161 5.732025 9.722124 10.128815 9.161628 11 12 13 14 15 11 C 0.000000 12 C 1.376474 0.000000 13 H 2.112761 1.081040 0.000000 14 Cl 7.694688 8.381105 9.456880 0.000000 15 N 10.079061 10.956653 12.006864 2.930054 0.000000 16 O 11.047075 11.853322 12.917672 3.560011 1.178100 17 C 9.059200 10.026205 11.051532 2.700881 1.312070 18 C 7.202033 8.385355 9.304051 4.012566 4.119780 19 H 6.666136 7.929291 8.778558 4.865221 5.198850 20 C 7.720027 8.643547 9.679767 1.731086 2.375215 21 C 6.708904 7.756650 8.748935 2.720995 3.620852 22 H 5.673950 6.688912 7.691814 2.845579 4.483888 23 Cl 11.134315 12.241322 13.210252 5.391420 2.929652 24 C 9.421222 10.514453 11.489303 4.010516 2.375156 25 C 8.586955 9.771161 10.690190 4.505516 3.621131 26 H 9.147700 10.393569 11.260458 5.586309 4.484105 16 17 18 19 20 16 O 0.000000 17 C 2.490169 0.000000 18 C 5.297879 2.807710 0.000000 19 H 6.376949 3.886781 1.079072 0.000000 20 C 3.440747 1.416038 2.406382 3.381672 0.000000 21 C 4.748655 2.421437 1.386452 2.144251 1.376082 22 H 5.547177 3.389730 2.149957 2.483938 2.112339 23 Cl 3.560702 2.700554 4.012440 4.866946 4.010040 24 C 3.441142 1.416139 2.406647 3.383082 2.427290 25 C 4.749274 2.421765 1.386606 2.146058 2.774732 26 H 5.547847 3.390131 2.150886 2.487640 3.855704 21 22 23 24 25 21 C 0.000000 22 H 1.080747 0.000000 23 Cl 4.504931 5.585408 0.000000 24 C 2.774650 3.855302 1.730585 0.000000 25 C 2.391467 3.378638 2.720929 1.376463 0.000000 26 H 3.379240 4.285595 2.845246 2.112596 1.081075 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.051275 -2.135064 0.000000 2 6 0 -0.216493 -5.941206 0.000000 3 1 0 0.219174 -6.928503 0.000000 4 6 0 -1.349292 -3.374348 0.000000 5 6 0 0.055151 -3.550393 0.000000 6 7 0 -1.879273 -2.173188 0.000000 7 8 0 -2.354591 -1.094447 0.000000 8 6 0 0.594688 -4.816728 0.000000 9 1 0 1.671644 -4.910940 0.000000 10 17 0 -3.881896 -4.309400 0.000000 11 6 0 -2.166027 -4.530479 0.000000 12 6 0 -1.593978 -5.782454 0.000000 13 1 0 -2.250163 -6.641564 0.000000 14 17 0 2.767887 1.374156 -0.000000 15 7 0 2.687353 4.303103 -0.000000 16 8 0 3.758505 4.793564 -0.000000 17 6 0 1.494728 3.756135 -0.000000 18 6 0 -1.057399 2.585715 -0.000000 19 1 0 -2.037566 2.134419 -0.000000 20 6 0 1.337300 2.348875 -0.000000 21 6 0 0.079105 1.791607 -0.000000 22 1 0 0.000000 0.713759 -0.000000 23 17 0 0.520547 6.274857 -0.000000 24 6 0 0.325622 4.555285 -0.000000 25 6 0 -0.917987 3.965296 -0.000000 26 1 0 -1.786283 4.609335 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5325507 0.0828820 0.0717200 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1848.6464421464 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1848.6318589154 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26948 LenP2D= 58972. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.86D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001701 Ang= 0.19 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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(RwB97XD) = -2561.35287008 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26948 LenP2D= 58972. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000017415 -0.000031037 -0.000000000 2 6 0.000037737 0.000036536 0.000000000 3 1 -0.000032617 -0.000039418 -0.000000000 4 6 0.000022339 0.000001600 -0.000000000 5 6 -0.000092357 0.000077595 0.000000000 6 7 -0.000161953 -0.000132501 -0.000000000 7 8 0.000123626 0.000046025 -0.000000000 8 6 -0.000008452 -0.000014425 -0.000000000 9 1 0.000042451 -0.000005284 -0.000000000 10 17 -0.000041366 -0.000004694 0.000000000 11 6 0.000117960 -0.000021492 -0.000000000 12 6 -0.000042993 -0.000027467 0.000000000 13 1 -0.000009351 0.000050936 0.000000000 14 17 0.000021024 0.000025019 0.000000000 15 7 0.000131513 -0.000105723 -0.000000000 16 8 -0.000092532 0.000080186 0.000000000 17 6 -0.000063209 0.000027135 0.000000000 18 6 -0.000050334 0.000010039 0.000000000 19 1 0.000033494 -0.000025255 -0.000000000 20 6 -0.000057458 -0.000039520 0.000000000 21 6 -0.000120372 0.000017936 0.000000000 22 1 0.000187504 0.000048351 -0.000000000 23 17 0.000000808 -0.000044344 -0.000000000 24 6 0.000071389 0.000092878 0.000000000 25 6 0.000014836 -0.000013110 -0.000000000 26 1 -0.000049105 -0.000009967 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187504 RMS 0.000054983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276601 RMS 0.000037444 Search for a local minimum. Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.04D-06 DEPred=-1.46D-06 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 6.4131D-01 4.4605D-02 Trust test= 2.09D+00 RLast= 1.49D-02 DXMaxT set to 3.81D-01 ITU= 1 1 1 1 1 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00125 0.00230 0.00230 0.01162 0.01797 Eigenvalues --- 0.02132 0.02204 0.02208 0.02283 0.02300 Eigenvalues --- 0.02309 0.02336 0.02389 0.02390 0.02398 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.04225 Eigenvalues --- 0.08914 0.11974 0.14908 0.16001 0.16002 Eigenvalues --- 0.16012 0.16014 0.17348 0.19147 0.22105 Eigenvalues --- 0.22634 0.23761 0.23806 0.24121 0.24922 Eigenvalues --- 0.24984 0.25071 0.25146 0.26139 0.27183 Eigenvalues --- 0.28207 0.32828 0.32905 0.33010 0.33623 Eigenvalues --- 0.38531 0.39968 0.42328 0.43525 0.44532 Eigenvalues --- 0.44967 0.45600 0.47779 0.48272 0.49628 Eigenvalues --- 0.49935 0.51004 0.51473 0.51833 0.53069 Eigenvalues --- 0.62316 0.62368 0.62526 0.62816 0.63115 Eigenvalues --- 1.32563 1.37366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.92082575D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78661 -0.96319 0.17658 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00286430 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.92D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27060 0.00004 0.00010 0.00009 0.00019 3.27079 R2 2.03929 -0.00005 -0.00001 -0.00006 -0.00007 2.03922 R3 2.62016 0.00001 0.00001 0.00000 0.00001 2.62017 R4 2.62030 0.00002 0.00000 0.00008 0.00009 2.62038 R5 2.67478 -0.00005 -0.00035 0.00014 -0.00021 2.67457 R6 2.48099 0.00003 -0.00022 0.00027 0.00005 2.48104 R7 2.67495 -0.00003 0.00019 -0.00002 0.00017 2.67512 R8 2.60117 0.00001 -0.00003 0.00001 -0.00001 2.60116 R9 2.22764 -0.00017 -0.00012 -0.00004 -0.00016 2.22748 R10 5.61020 -0.00005 -0.00954 -0.00022 -0.00976 5.60043 R11 2.04292 0.00004 0.00014 -0.00000 0.00014 2.04307 R12 3.26933 0.00004 0.00004 0.00011 0.00015 3.26948 R13 2.60116 -0.00001 -0.00000 -0.00006 -0.00006 2.60110 R14 2.04287 0.00005 0.00016 -0.00000 0.00016 2.04303 R15 3.27128 0.00003 0.00009 0.00006 0.00015 3.27142 R16 2.22629 -0.00012 -0.00016 -0.00000 -0.00016 2.22612 R17 2.47945 0.00004 -0.00016 0.00022 0.00005 2.47950 R18 2.67592 -0.00004 -0.00000 0.00001 0.00000 2.67593 R19 2.67612 -0.00005 -0.00009 0.00002 -0.00006 2.67605 R20 2.03915 -0.00004 0.00000 -0.00006 -0.00005 2.03910 R21 2.62001 0.00003 0.00012 -0.00001 0.00012 2.62013 R22 2.62031 0.00001 0.00002 -0.00001 0.00001 2.62032 R23 2.60042 -0.00004 -0.00016 0.00003 -0.00013 2.60029 R24 2.04232 0.00003 0.00017 -0.00003 0.00014 2.04246 R25 3.27033 0.00004 0.00007 0.00010 0.00017 3.27050 R26 2.60114 0.00001 0.00004 -0.00002 0.00002 2.60116 R27 2.04294 0.00005 0.00016 -0.00000 0.00016 2.04310 A1 2.10109 -0.00000 0.00010 -0.00008 0.00002 2.10111 A2 2.10111 0.00001 0.00005 0.00000 0.00006 2.10117 A3 2.08099 -0.00000 -0.00015 0.00008 -0.00008 2.08091 A4 2.11103 0.00000 0.00058 -0.00010 0.00048 2.11150 A5 2.06113 -0.00002 -0.00030 0.00002 -0.00028 2.06085 A6 2.11103 0.00002 -0.00028 0.00009 -0.00020 2.11083 A7 2.05938 -0.00000 -0.00030 0.00014 -0.00017 2.05921 A8 2.12554 -0.00003 0.00001 -0.00013 -0.00012 2.12543 A9 2.09826 0.00003 0.00029 -0.00001 0.00028 2.09855 A10 1.81066 0.00002 -0.00197 0.00017 -0.00180 1.80886 A11 2.11389 -0.00002 -0.00000 -0.00006 -0.00006 2.11382 A12 2.10847 0.00000 0.00006 0.00002 0.00008 2.10855 A13 2.06082 0.00001 -0.00006 0.00005 -0.00001 2.06081 A14 2.05769 -0.00004 -0.00004 -0.00003 -0.00008 2.05762 A15 2.09797 0.00004 0.00014 0.00001 0.00015 2.09812 A16 2.12753 0.00000 -0.00010 0.00002 -0.00007 2.12745 A17 2.11413 -0.00002 0.00002 -0.00003 -0.00001 2.11412 A18 2.10833 0.00000 -0.00001 0.00002 0.00001 2.10834 A19 2.06073 0.00002 -0.00001 0.00001 0.00000 2.06073 A20 2.11221 0.00000 0.00005 -0.00001 0.00004 2.11225 A21 2.11198 0.00000 0.00001 0.00005 0.00006 2.11205 A22 2.05900 -0.00001 -0.00006 -0.00005 -0.00011 2.05889 A23 2.10023 0.00000 -0.00004 -0.00000 -0.00004 2.10019 A24 2.10300 0.00001 0.00008 0.00000 0.00008 2.10308 A25 2.07996 -0.00001 -0.00004 0.00000 -0.00004 2.07992 A26 2.05748 0.00002 -0.00014 0.00011 -0.00003 2.05745 A27 2.12656 -0.00004 0.00008 -0.00012 -0.00004 2.12652 A28 2.09914 0.00002 0.00006 0.00001 0.00007 2.09922 A29 2.11478 -0.00000 0.00002 0.00000 0.00002 2.11480 A30 2.10741 0.00004 -0.00014 0.00019 0.00004 2.10745 A31 2.06100 -0.00004 0.00013 -0.00019 -0.00006 2.06094 A32 2.29895 -0.00028 -0.00061 -0.00142 -0.00204 2.29691 A33 2.05753 -0.00003 -0.00017 0.00003 -0.00014 2.05739 A34 2.09902 0.00003 0.00009 0.00004 0.00013 2.09915 A35 2.12664 -0.00000 0.00007 -0.00007 0.00000 2.12664 A36 2.11448 -0.00003 -0.00006 -0.00001 -0.00007 2.11441 A37 2.10827 0.00001 0.00007 -0.00003 0.00004 2.10831 A38 2.06043 0.00002 -0.00001 0.00004 0.00003 2.06047 A39 3.14109 -0.00003 0.00173 -0.00092 0.00081 3.14190 A40 3.14098 0.00001 0.00012 -0.00003 0.00009 3.14107 A41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.009965 0.001800 NO RMS Displacement 0.002864 0.001200 NO Predicted change in Energy=-4.775790D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.656037 1.675452 0.000000 2 6 0 1.639674 5.687158 0.000000 3 1 0 2.361717 6.489112 0.000000 4 6 0 -0.237792 3.601904 0.000000 5 6 0 1.151375 3.331074 0.000000 6 7 0 -1.116511 2.626408 0.000000 7 8 0 -1.905692 1.750850 0.000000 8 6 0 2.059309 4.365648 0.000000 9 1 0 3.111913 4.118874 0.000000 10 17 0 -2.351989 5.280903 0.000000 11 6 0 -0.652765 4.955326 0.000000 12 6 0 0.281399 5.966231 0.000000 13 1 0 -0.073937 6.987290 0.000000 14 17 0 2.187165 -2.190872 -0.000000 15 7 0 1.193014 -4.947185 -0.000000 16 8 0 2.056430 -5.748578 -0.000000 17 6 0 0.231792 -4.054073 -0.000000 18 6 0 -1.825186 -2.142926 -0.000000 19 1 0 -2.614522 -1.407205 0.000000 20 6 0 0.523146 -2.668331 -0.000000 21 6 0 -0.497022 -1.744928 -0.000000 22 1 0 -0.234327 -0.696515 -0.000000 23 17 0 -1.482382 -6.140765 -0.000000 24 6 0 -1.128827 -4.446590 -0.000000 25 6 0 -2.125043 -3.496727 -0.000000 26 1 0 -3.151474 -3.836355 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011740 0.000000 3 H 4.865111 1.079109 0.000000 4 C 2.701446 2.805916 3.885024 0.000000 5 C 1.730829 2.406152 3.382030 1.415322 0.000000 6 N 2.931098 4.118828 5.197937 1.312912 2.374839 7 O 3.562527 5.297560 6.376669 2.491644 3.441332 8 C 2.720255 1.386536 2.144888 2.420740 1.376477 9 H 2.844273 2.151047 2.486126 3.389363 2.112898 10 Cl 5.391062 4.012283 4.866086 2.699790 4.009413 11 C 4.011002 2.406420 3.382248 1.415610 2.427574 12 C 4.505598 1.386648 2.145023 2.420661 2.775052 13 H 5.586452 2.151002 2.486080 3.389350 3.856075 14 Cl 3.902634 7.897031 8.681738 6.279862 5.618251 15 N 6.638803 10.643719 11.495858 8.667995 8.278364 16 O 7.434819 11.443327 12.241497 9.627822 9.124648 17 C 5.903891 9.842444 10.756176 7.670364 7.442179 18 C 5.167100 8.562446 9.593864 5.960109 6.230938 19 H 5.266920 8.272132 9.333529 5.544368 6.052542 20 C 4.489086 8.429759 9.340187 6.316239 6.032208 21 C 4.041616 7.733135 8.716180 5.353112 5.336947 22 H 3.033101 6.653056 7.640201 4.298420 4.259300 23 Cl 8.422762 12.233029 13.201927 9.821843 9.831196 24 C 6.725687 10.505115 11.479262 8.097666 8.105022 25 C 6.406871 9.925565 10.947511 7.345221 7.573228 26 H 7.313834 10.660787 11.705149 7.988569 8.359817 6 7 8 9 10 6 N 0.000000 7 O 1.178732 0.000000 8 C 3.620882 4.749569 0.000000 9 H 4.484085 5.548324 1.081144 0.000000 10 Cl 2.927926 3.558153 4.505246 5.586102 0.000000 11 C 2.374641 3.440711 2.775440 3.856482 1.730134 12 C 3.620576 4.748979 2.392243 3.380020 2.721104 13 H 4.483777 5.547579 3.379904 4.286894 2.846275 14 Cl 5.841271 5.682310 6.557766 6.377150 8.742501 15 N 7.917905 7.380085 9.353039 9.266909 10.825010 16 O 8.955888 8.481735 10.114227 9.923741 11.877862 17 C 6.815185 6.185949 8.615772 8.665573 9.685954 18 C 4.821698 3.894609 7.579634 7.974026 7.442497 19 H 4.302798 3.236626 7.427687 7.957990 6.693258 20 C 5.542809 5.042660 7.199768 7.264149 8.453208 21 C 4.415013 3.768928 6.623743 6.885389 7.266581 22 H 3.438032 2.963623 5.557541 5.863897 6.341452 23 Cl 8.774804 7.902960 11.087304 11.241341 11.454725 24 C 7.073009 6.245941 9.371220 9.557774 9.804093 25 C 6.205636 5.252160 8.906501 9.242461 8.780563 26 H 6.775572 5.724406 9.717258 10.125002 9.152244 11 12 13 14 15 11 C 0.000000 12 C 1.376442 0.000000 13 H 2.112800 1.081123 0.000000 14 Cl 7.689820 8.376769 9.452578 0.000000 15 N 10.073064 10.951424 12.001537 2.930120 0.000000 16 O 11.041435 11.848522 12.912816 3.560108 1.178014 17 C 9.052718 10.020427 11.045595 2.700926 1.312097 18 C 7.194425 8.378313 9.296652 4.012638 4.119879 19 H 6.658099 7.921737 8.770526 4.865216 5.198923 20 C 7.713813 8.637946 9.674065 1.731163 2.375268 21 C 6.702064 7.750349 8.742462 2.720978 3.620866 22 H 5.667309 6.682676 7.685479 2.845474 4.483916 23 Cl 11.127061 12.234798 13.203392 5.391404 2.929570 24 C 9.413960 10.507882 11.482440 4.010495 2.375194 25 C 8.579324 9.764146 10.682774 4.505596 3.621234 26 H 9.139868 10.386304 11.252668 5.586472 4.484252 16 17 18 19 20 16 O 0.000000 17 C 2.490111 0.000000 18 C 5.297893 2.807782 0.000000 19 H 6.376936 3.886826 1.079045 0.000000 20 C 3.440767 1.416039 2.406391 3.381627 0.000000 21 C 4.748613 2.421429 1.386515 2.144263 1.376015 22 H 5.547153 3.389758 2.150102 2.484031 2.112303 23 Cl 3.560478 2.700496 4.012509 4.867066 4.009980 24 C 3.441081 1.416105 2.406612 3.383068 2.427184 25 C 4.749269 2.421840 1.386611 2.146088 2.774734 26 H 5.547870 3.390264 2.150985 2.487788 3.855789 21 22 23 24 25 21 C 0.000000 22 H 1.080823 0.000000 23 Cl 4.504922 5.585473 0.000000 24 C 2.774555 3.855281 1.730673 0.000000 25 C 2.391496 3.378757 2.721020 1.376476 0.000000 26 H 3.379376 4.285830 2.845378 2.112696 1.081159 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.054786 -2.133482 -0.000000 2 6 0 -0.213966 -5.939310 -0.000000 3 1 0 0.221421 -6.926686 -0.000000 4 6 0 -1.346066 -3.371915 -0.000000 5 6 0 0.058184 -3.548598 -0.000000 6 7 0 -1.876075 -2.170737 -0.000000 7 8 0 -2.352249 -1.092466 -0.000000 8 6 0 0.597492 -4.815024 -0.000000 9 1 0 1.674507 -4.909420 -0.000000 10 17 0 -3.878956 -4.306439 -0.000000 11 6 0 -2.163064 -4.527972 -0.000000 12 6 0 -1.591445 -5.780108 -0.000000 13 1 0 -2.247965 -6.639065 -0.000000 14 17 0 2.767126 1.373432 0.000000 15 7 0 2.683767 4.302365 0.000000 16 8 0 3.754318 4.793931 0.000000 17 6 0 1.491652 3.754223 0.000000 18 6 0 -1.059403 2.581296 0.000000 19 1 0 -2.039067 2.128972 0.000000 20 6 0 1.335536 2.346816 0.000000 21 6 0 0.077963 1.788313 0.000000 22 1 0 0.000000 0.710305 0.000000 23 17 0 0.515121 6.271973 0.000000 24 6 0 0.321743 4.552138 0.000000 25 6 0 -0.921343 3.961017 0.000000 26 1 0 -1.790309 4.604292 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5323520 0.0829972 0.0718027 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1849.0897721664 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1849.0751779648 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26956 LenP2D= 58985. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.85D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000252 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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(RwB97XD) = -2561.35287076 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26956 LenP2D= 58985. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000009312 -0.000000451 -0.000000000 2 6 0.000005549 -0.000000116 -0.000000000 3 1 -0.000017379 -0.000017512 -0.000000000 4 6 -0.000025469 0.000091576 0.000000000 5 6 -0.000046424 -0.000040961 -0.000000000 6 7 -0.000034843 0.000030575 0.000000000 7 8 0.000042545 -0.000075477 -0.000000000 8 6 0.000023379 0.000009053 -0.000000000 9 1 -0.000009655 0.000010454 0.000000000 10 17 -0.000011705 -0.000004111 0.000000000 11 6 0.000049383 -0.000052976 -0.000000000 12 6 -0.000020481 0.000017906 0.000000000 13 1 0.000008901 -0.000004598 -0.000000000 14 17 -0.000003154 0.000005607 0.000000000 15 7 -0.000011884 0.000015521 0.000000000 16 8 0.000020607 -0.000017341 -0.000000000 17 6 -0.000039320 0.000030451 0.000000000 18 6 0.000000756 0.000003773 0.000000000 19 1 0.000017566 -0.000023088 -0.000000000 20 6 0.000017415 -0.000054501 -0.000000000 21 6 -0.000179875 0.000078477 0.000000000 22 1 0.000166989 -0.000009262 -0.000000000 23 17 -0.000003224 -0.000012659 -0.000000000 24 6 0.000049553 0.000026006 -0.000000000 25 6 -0.000016384 -0.000014135 -0.000000000 26 1 0.000007840 0.000007791 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179875 RMS 0.000037288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280400 RMS 0.000029938 Search for a local minimum. Step number 16 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -6.82D-07 DEPred=-4.78D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.02D-02 DXMaxT set to 3.81D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00131 0.00230 0.00230 0.01162 0.01692 Eigenvalues --- 0.01797 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.04224 Eigenvalues --- 0.08917 0.09735 0.13777 0.15907 0.16001 Eigenvalues --- 0.16012 0.16013 0.16064 0.18415 0.21125 Eigenvalues --- 0.22117 0.23667 0.23792 0.24723 0.24848 Eigenvalues --- 0.24977 0.25017 0.25174 0.25715 0.27419 Eigenvalues --- 0.29057 0.32820 0.32982 0.33473 0.33988 Eigenvalues --- 0.37694 0.39937 0.42891 0.43556 0.44674 Eigenvalues --- 0.45149 0.46268 0.47935 0.48586 0.49694 Eigenvalues --- 0.49960 0.51001 0.51620 0.52255 0.54944 Eigenvalues --- 0.62307 0.62378 0.62627 0.62782 0.63143 Eigenvalues --- 1.34832 1.37900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.19819662D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.56099 -0.26872 -0.29227 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00353753 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.96D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27079 0.00000 0.00015 0.00010 0.00024 3.27104 R2 2.03922 -0.00002 -0.00003 -0.00005 -0.00008 2.03914 R3 2.62017 -0.00001 0.00000 0.00001 0.00001 2.62019 R4 2.62038 -0.00000 0.00006 0.00003 0.00009 2.62048 R5 2.67457 -0.00002 -0.00024 0.00001 -0.00024 2.67433 R6 2.48104 -0.00001 -0.00004 0.00000 -0.00004 2.48101 R7 2.67512 -0.00006 0.00023 -0.00010 0.00013 2.67524 R8 2.60116 0.00001 -0.00002 0.00002 -0.00000 2.60116 R9 2.22748 -0.00001 -0.00012 -0.00006 -0.00018 2.22730 R10 5.60043 -0.00003 -0.00941 0.00029 -0.00912 5.59132 R11 2.04307 -0.00001 0.00013 0.00004 0.00017 2.04323 R12 3.26948 0.00001 0.00009 0.00012 0.00021 3.26969 R13 2.60110 -0.00000 -0.00004 -0.00004 -0.00008 2.60102 R14 2.04303 -0.00001 0.00014 0.00004 0.00018 2.04321 R15 3.27142 -0.00000 0.00012 0.00004 0.00016 3.27159 R16 2.22612 0.00003 -0.00014 -0.00002 -0.00016 2.22596 R17 2.47950 0.00001 -0.00004 0.00003 -0.00001 2.47949 R18 2.67593 -0.00003 0.00004 -0.00006 -0.00002 2.67590 R19 2.67605 -0.00004 -0.00004 -0.00007 -0.00011 2.67594 R20 2.03910 -0.00003 -0.00001 -0.00005 -0.00006 2.03903 R21 2.62013 -0.00001 0.00011 0.00001 0.00013 2.62026 R22 2.62032 -0.00000 0.00001 0.00001 0.00002 2.62033 R23 2.60029 0.00002 -0.00013 0.00002 -0.00011 2.60018 R24 2.04246 -0.00001 0.00015 0.00003 0.00018 2.04264 R25 3.27050 0.00001 0.00011 0.00010 0.00021 3.27071 R26 2.60116 -0.00000 0.00002 -0.00001 0.00002 2.60118 R27 2.04310 -0.00001 0.00015 0.00004 0.00019 2.04328 A1 2.10111 -0.00000 0.00006 -0.00003 0.00003 2.10114 A2 2.10117 -0.00000 0.00005 -0.00001 0.00004 2.10121 A3 2.08091 0.00001 -0.00011 0.00004 -0.00008 2.08083 A4 2.11150 -0.00005 0.00058 -0.00013 0.00045 2.11196 A5 2.06085 0.00002 -0.00028 0.00000 -0.00028 2.06057 A6 2.11083 0.00003 -0.00031 0.00013 -0.00018 2.11065 A7 2.05921 0.00002 -0.00023 0.00011 -0.00012 2.05909 A8 2.12543 -0.00001 -0.00005 -0.00010 -0.00015 2.12528 A9 2.09855 -0.00001 0.00029 -0.00002 0.00027 2.09882 A10 1.80886 0.00011 -0.00239 0.00050 -0.00189 1.80697 A11 2.11382 -0.00001 -0.00004 -0.00002 -0.00006 2.11376 A12 2.10855 -0.00000 0.00009 -0.00001 0.00007 2.10863 A13 2.06081 0.00001 -0.00005 0.00004 -0.00001 2.06080 A14 2.05762 -0.00001 -0.00001 -0.00010 -0.00011 2.05751 A15 2.09812 0.00001 0.00010 0.00008 0.00018 2.09830 A16 2.12745 0.00000 -0.00010 0.00002 -0.00007 2.12738 A17 2.11412 -0.00001 0.00004 -0.00008 -0.00004 2.11408 A18 2.10834 -0.00000 0.00001 0.00000 0.00001 2.10835 A19 2.06073 0.00002 -0.00005 0.00008 0.00002 2.06075 A20 2.11225 -0.00001 0.00004 -0.00000 0.00003 2.11228 A21 2.11205 -0.00000 0.00005 0.00003 0.00008 2.11213 A22 2.05889 0.00001 -0.00008 -0.00003 -0.00011 2.05878 A23 2.10019 0.00000 -0.00003 0.00005 0.00002 2.10021 A24 2.10308 -0.00001 0.00007 -0.00004 0.00003 2.10311 A25 2.07992 0.00000 -0.00004 -0.00001 -0.00005 2.07987 A26 2.05745 0.00001 -0.00009 0.00008 -0.00002 2.05744 A27 2.12652 -0.00001 0.00004 -0.00012 -0.00008 2.12644 A28 2.09922 0.00000 0.00005 0.00004 0.00010 2.09931 A29 2.11480 -0.00001 0.00002 -0.00003 -0.00001 2.11478 A30 2.10745 0.00003 -0.00010 0.00036 0.00026 2.10771 A31 2.06094 -0.00002 0.00008 -0.00033 -0.00025 2.06069 A32 2.29691 -0.00028 -0.00150 -0.00211 -0.00362 2.29329 A33 2.05739 0.00000 -0.00012 -0.00001 -0.00013 2.05727 A34 2.09915 0.00000 0.00009 0.00005 0.00014 2.09929 A35 2.12664 -0.00001 0.00003 -0.00004 -0.00002 2.12663 A36 2.11441 -0.00001 -0.00004 -0.00002 -0.00007 2.11434 A37 2.10831 -0.00000 0.00006 -0.00002 0.00004 2.10835 A38 2.06047 0.00001 -0.00001 0.00004 0.00003 2.06049 A39 3.14190 -0.00004 0.00149 -0.00080 0.00069 3.14259 A40 3.14107 0.00000 0.00007 -0.00001 0.00006 3.14113 A41 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 A42 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D39 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D40 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D46 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D50 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D52 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.012078 0.001800 NO RMS Displacement 0.003538 0.001200 NO Predicted change in Energy=-5.561538D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.658884 1.673847 0.000000 2 6 0 1.637803 5.685562 0.000000 3 1 0 2.358872 6.488334 0.000000 4 6 0 -0.237267 3.597894 0.000000 5 6 0 1.152143 3.328968 0.000000 6 7 0 -1.115095 2.621622 0.000000 7 8 0 -1.904031 1.745968 0.000000 8 6 0 2.058954 4.364526 0.000000 9 1 0 3.111907 4.118859 0.000000 10 17 0 -2.353435 5.274511 0.000000 11 6 0 -0.653718 4.950932 0.000000 12 6 0 0.279141 5.962983 0.000000 13 1 0 -0.077491 6.983694 0.000000 14 17 0 2.189037 -2.191179 -0.000000 15 7 0 1.191524 -4.946333 -0.000000 16 8 0 2.053858 -5.748762 -0.000000 17 6 0 0.231386 -4.052063 -0.000000 18 6 0 -1.823314 -2.138356 -0.000000 19 1 0 -2.611709 -1.401675 0.000000 20 6 0 0.524367 -2.666677 -0.000000 21 6 0 -0.494583 -1.742014 -0.000000 22 1 0 -0.230269 -0.693909 -0.000000 23 17 0 -1.485231 -6.136685 -0.000000 24 6 0 -1.129683 -4.442812 -0.000000 25 6 0 -2.124815 -3.491801 -0.000000 26 1 0 -3.151736 -3.830256 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011771 0.000000 3 H 4.865108 1.079066 0.000000 4 C 2.701361 2.806109 3.885175 0.000000 5 C 1.730957 2.406118 3.381981 1.415197 0.000000 6 N 2.931423 4.119002 5.198068 1.312893 2.375017 7 O 3.563645 5.297640 6.376706 2.491531 3.441814 8 C 2.720260 1.386544 2.144880 2.420817 1.376476 9 H 2.844181 2.151172 2.486257 3.389451 2.112961 10 Cl 5.391057 4.012349 4.866128 2.699854 4.009267 11 C 4.010912 2.406398 3.382204 1.415678 2.427324 12 C 4.505595 1.386696 2.145058 2.420811 2.774918 13 H 5.586544 2.151134 2.486211 3.389568 3.856037 14 Cl 3.901216 7.896006 8.681175 6.276967 5.616686 15 N 6.636656 10.641257 11.494099 8.662866 8.275394 16 O 7.433110 11.441891 12.240897 9.623369 9.122405 17 C 5.901169 9.838667 10.752962 7.664299 7.438240 18 C 5.163196 8.555292 9.586994 5.951478 6.224545 19 H 5.262775 8.263612 9.325177 5.534768 6.045293 20 C 4.486343 8.426129 9.337004 6.310700 6.028421 21 C 4.038010 7.727610 8.710961 5.346104 5.331657 22 H 3.029054 6.647356 7.634676 4.291808 4.253775 23 Cl 8.419612 12.227791 13.197281 9.814246 9.826206 24 C 6.722322 10.499663 11.474318 8.090077 8.099832 25 C 6.403148 9.918734 10.941049 7.336662 7.567122 26 H 7.310076 10.653191 11.697868 7.979444 8.353314 6 7 8 9 10 6 N 0.000000 7 O 1.178639 0.000000 8 C 3.621091 4.749957 0.000000 9 H 4.484336 5.548896 1.081233 0.000000 10 Cl 2.927680 3.557047 4.505247 5.586189 0.000000 11 C 2.374564 3.440215 2.775330 3.856459 1.730244 12 C 3.620578 4.748627 2.392237 3.380142 2.721112 13 H 4.483781 5.547073 3.380005 4.287136 2.846266 14 Cl 5.837837 5.679289 6.556996 6.377168 8.739026 15 N 7.911664 7.373557 9.351178 9.266368 10.818151 16 O 8.950173 8.475604 10.113290 9.924184 11.871680 17 C 6.808163 6.178768 8.612723 8.663797 9.678135 18 C 4.812376 3.885162 7.573604 7.969262 7.431798 19 H 4.292642 3.226215 7.420523 7.952112 6.681181 20 C 5.536600 5.036720 7.196720 7.262154 8.446551 21 C 4.407534 3.761989 6.618941 6.881614 7.258578 22 H 3.431569 2.958797 5.552325 5.859427 6.334815 23 Cl 8.766124 7.893770 11.083171 11.238766 11.444176 24 C 7.064449 6.237035 9.366782 9.554753 9.794076 25 C 6.196247 5.242420 8.900888 9.238258 8.769293 26 H 6.765696 5.714109 9.711115 10.120359 9.139698 11 12 13 14 15 11 C 0.000000 12 C 1.376399 0.000000 13 H 2.112856 1.081220 0.000000 14 Cl 7.687067 8.374847 9.450684 0.000000 15 N 10.067808 10.947402 11.997330 2.930171 0.000000 16 O 11.036957 11.845446 12.909612 3.560150 1.177927 17 C 9.046399 10.015160 11.040079 2.700979 1.312091 18 C 7.185120 8.369707 9.287609 4.012698 4.119950 19 H 6.647507 7.911713 8.759947 4.865231 5.198959 20 C 7.708168 8.633144 9.669121 1.731250 2.375274 21 C 6.694837 7.743748 8.735671 2.720949 3.620858 22 H 5.660701 6.676355 7.679123 2.845146 4.483816 23 Cl 11.118752 12.227631 13.195684 5.391406 2.929498 24 C 9.405794 10.500731 11.474848 4.010455 2.375192 25 C 8.569940 9.755611 10.673684 4.505656 3.621294 26 H 9.129587 10.376823 11.242442 5.586629 4.484366 16 17 18 19 20 16 O 0.000000 17 C 2.490018 0.000000 18 C 5.297876 2.807858 0.000000 19 H 6.376886 3.886868 1.079011 0.000000 20 C 3.440725 1.416027 2.406393 3.381597 0.000000 21 C 4.748534 2.421437 1.386583 2.144307 1.375958 22 H 5.546961 3.389738 2.150399 2.484389 2.112176 23 Cl 3.560286 2.700448 4.012597 4.867162 4.009917 24 C 3.440994 1.416048 2.406583 3.383033 2.427042 25 C 4.749229 2.421895 1.386621 2.146087 2.774706 26 H 5.547871 3.390385 2.151101 2.487897 3.855859 21 22 23 24 25 21 C 0.000000 22 H 1.080919 0.000000 23 Cl 4.504943 5.585583 0.000000 24 C 2.774465 3.855284 1.730786 0.000000 25 C 2.391529 3.378980 2.721117 1.376484 0.000000 26 H 3.379529 4.286215 2.845497 2.112800 1.081258 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.066351 -2.129169 -0.000000 2 6 0 -0.191592 -5.938616 0.000000 3 1 0 0.246580 -6.924714 0.000000 4 6 0 -1.330973 -3.374233 0.000000 5 6 0 0.073619 -3.547159 0.000000 6 7 0 -1.864718 -2.174732 0.000000 7 8 0 -2.344955 -1.098367 0.000000 8 6 0 0.616638 -4.811998 0.000000 9 1 0 1.694015 -4.903228 -0.000000 10 17 0 -3.861228 -4.316052 0.000000 11 6 0 -2.144607 -4.532743 0.000000 12 6 0 -1.569557 -5.783259 0.000000 13 1 0 -2.223746 -6.644116 0.000000 14 17 0 2.763259 1.383662 -0.000000 15 7 0 2.664578 4.312172 -0.000000 16 8 0 3.732436 4.809355 -0.000000 17 6 0 1.475348 3.757810 -0.000000 18 6 0 -1.069596 2.571503 0.000000 19 1 0 -2.046836 2.114045 0.000000 20 6 0 1.326546 2.349623 -0.000000 21 6 0 0.071996 1.784497 -0.000000 22 1 0 -0.000000 0.705979 -0.000000 23 17 0 0.485748 6.270400 -0.000000 24 6 0 0.301270 4.549473 -0.000000 25 6 0 -0.938754 3.951937 -0.000000 26 1 0 -1.811127 4.590752 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5320098 0.0831124 0.0718826 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1849.5002677317 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1849.4856621312 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26974 LenP2D= 59016. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.85D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.000000 0.000000 -0.002029 Ang= -0.23 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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(RwB97XD) = -2561.35287041 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26974 LenP2D= 59016. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000001253 0.000023731 0.000000000 2 6 -0.000028153 -0.000039748 -0.000000000 3 1 0.000000226 0.000005215 0.000000000 4 6 -0.000058785 0.000188409 0.000000000 5 6 0.000024465 -0.000154946 -0.000000000 6 7 0.000071606 0.000163227 0.000000000 7 8 -0.000048321 -0.000202532 -0.000000000 8 6 0.000061996 0.000032630 -0.000000000 9 1 -0.000070610 0.000028060 0.000000000 10 17 0.000026736 -0.000002844 -0.000000000 11 6 -0.000038126 -0.000065562 -0.000000000 12 6 0.000006419 0.000070118 0.000000000 13 1 0.000029524 -0.000070438 -0.000000000 14 17 -0.000027995 -0.000024228 -0.000000000 15 7 -0.000131793 0.000115097 0.000000000 16 8 0.000134626 -0.000116980 -0.000000000 17 6 -0.000022633 0.000043785 0.000000000 18 6 0.000053737 -0.000001414 -0.000000000 19 1 0.000000625 -0.000014250 -0.000000000 20 6 0.000098572 -0.000049101 -0.000000000 21 6 -0.000218671 0.000132525 0.000000000 22 1 0.000117165 -0.000049886 -0.000000000 23 17 -0.000007122 0.000027401 0.000000000 24 6 0.000008703 -0.000058995 -0.000000000 25 6 -0.000054809 -0.000008362 0.000000000 26 1 0.000073871 0.000029088 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218671 RMS 0.000066638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287133 RMS 0.000044015 Search for a local minimum. Step number 17 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 3.47D-07 DEPred=-5.56D-07 R=-6.23D-01 Trust test=-6.23D-01 RLast= 1.01D-02 DXMaxT set to 1.91D-01 ITU= -1 0 1 1 1 1 1 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00120 0.00230 0.00230 0.00939 0.01162 Eigenvalues --- 0.01796 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.04224 Eigenvalues --- 0.06695 0.08913 0.13483 0.15485 0.16001 Eigenvalues --- 0.16007 0.16014 0.16049 0.18318 0.20478 Eigenvalues --- 0.22118 0.23623 0.23792 0.24577 0.24876 Eigenvalues --- 0.24993 0.25035 0.25234 0.25623 0.27446 Eigenvalues --- 0.29696 0.32837 0.32992 0.33600 0.34503 Eigenvalues --- 0.38300 0.39956 0.43281 0.43542 0.44589 Eigenvalues --- 0.45400 0.46153 0.48024 0.48769 0.49778 Eigenvalues --- 0.49968 0.51003 0.51657 0.52585 0.56342 Eigenvalues --- 0.62357 0.62378 0.62752 0.63088 0.68736 Eigenvalues --- 1.37148 1.59927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.81591853D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.11296 0.88704 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00722556 RMS(Int)= 0.00000781 Iteration 2 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.47D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27104 -0.00002 -0.00022 0.00065 0.00043 3.27147 R2 2.03914 0.00000 0.00007 -0.00020 -0.00013 2.03901 R3 2.62019 -0.00003 -0.00001 0.00001 0.00000 2.62019 R4 2.62048 -0.00003 -0.00008 0.00020 0.00012 2.62059 R5 2.67433 0.00004 0.00021 -0.00050 -0.00029 2.67405 R6 2.48101 -0.00002 0.00003 -0.00006 -0.00003 2.48098 R7 2.67524 -0.00007 -0.00011 0.00020 0.00008 2.67533 R8 2.60116 0.00002 0.00000 0.00003 0.00003 2.60120 R9 2.22730 0.00015 0.00016 -0.00040 -0.00024 2.22706 R10 5.59132 -0.00001 0.00809 -0.02006 -0.01197 5.57935 R11 2.04323 -0.00007 -0.00015 0.00036 0.00021 2.04344 R12 3.26969 -0.00003 -0.00018 0.00051 0.00033 3.27001 R13 2.60102 0.00000 0.00007 -0.00021 -0.00014 2.60088 R14 2.04321 -0.00008 -0.00016 0.00040 0.00023 2.04344 R15 3.27159 -0.00003 -0.00015 0.00037 0.00023 3.27182 R16 2.22596 0.00018 0.00015 -0.00034 -0.00019 2.22577 R17 2.47949 0.00000 0.00001 0.00004 0.00005 2.47954 R18 2.67590 -0.00001 0.00002 -0.00006 -0.00004 2.67586 R19 2.67594 -0.00001 0.00010 -0.00029 -0.00019 2.67575 R20 2.03903 -0.00001 0.00006 -0.00017 -0.00012 2.03892 R21 2.62026 -0.00005 -0.00011 0.00026 0.00014 2.62041 R22 2.62033 -0.00002 -0.00002 0.00003 0.00001 2.62035 R23 2.60018 0.00009 0.00009 -0.00014 -0.00004 2.60014 R24 2.04264 -0.00005 -0.00016 0.00043 0.00027 2.04291 R25 3.27071 -0.00003 -0.00019 0.00052 0.00033 3.27105 R26 2.60118 -0.00001 -0.00001 0.00003 0.00002 2.60120 R27 2.04328 -0.00008 -0.00017 0.00040 0.00024 2.04352 A1 2.10114 -0.00001 -0.00003 0.00006 0.00003 2.10118 A2 2.10121 -0.00001 -0.00004 0.00007 0.00003 2.10124 A3 2.08083 0.00002 0.00007 -0.00013 -0.00006 2.08077 A4 2.11196 -0.00011 -0.00040 0.00088 0.00048 2.11244 A5 2.06057 0.00006 0.00025 -0.00056 -0.00032 2.06026 A6 2.11065 0.00005 0.00016 -0.00032 -0.00016 2.11049 A7 2.05909 0.00004 0.00011 -0.00013 -0.00002 2.05907 A8 2.12528 0.00002 0.00013 -0.00039 -0.00026 2.12502 A9 2.09882 -0.00006 -0.00024 0.00052 0.00028 2.09910 A10 1.80697 0.00014 0.00167 -0.00497 -0.00330 1.80367 A11 2.11376 0.00000 0.00005 -0.00013 -0.00007 2.11369 A12 2.10863 -0.00001 -0.00007 0.00013 0.00006 2.10869 A13 2.06080 0.00001 0.00001 0.00000 0.00001 2.06081 A14 2.05751 0.00002 0.00010 -0.00029 -0.00019 2.05731 A15 2.09830 -0.00003 -0.00016 0.00044 0.00028 2.09858 A16 2.12738 0.00001 0.00007 -0.00015 -0.00009 2.12729 A17 2.11408 0.00000 0.00003 -0.00014 -0.00011 2.11397 A18 2.10835 -0.00001 -0.00001 0.00003 0.00002 2.10837 A19 2.06075 0.00001 -0.00002 0.00011 0.00009 2.06084 A20 2.11228 -0.00001 -0.00003 0.00004 0.00001 2.11229 A21 2.11213 -0.00001 -0.00007 0.00019 0.00012 2.11225 A22 2.05878 0.00002 0.00010 -0.00023 -0.00013 2.05865 A23 2.10021 -0.00000 -0.00002 0.00010 0.00008 2.10029 A24 2.10311 -0.00002 -0.00003 -0.00002 -0.00005 2.10306 A25 2.07987 0.00002 0.00004 -0.00008 -0.00003 2.07983 A26 2.05744 -0.00002 0.00001 -0.00008 -0.00007 2.05737 A27 2.12644 0.00003 0.00007 -0.00015 -0.00007 2.12636 A28 2.09931 -0.00001 -0.00009 0.00023 0.00014 2.09946 A29 2.11478 -0.00002 0.00001 -0.00009 -0.00008 2.11470 A30 2.10771 -0.00001 -0.00023 0.00068 0.00045 2.10816 A31 2.06069 0.00003 0.00022 -0.00059 -0.00037 2.06032 A32 2.29329 -0.00029 0.00321 -0.01181 -0.00860 2.28469 A33 2.05727 0.00003 0.00011 -0.00021 -0.00010 2.05717 A34 2.09929 -0.00002 -0.00013 0.00030 0.00017 2.09946 A35 2.12663 -0.00001 0.00001 -0.00009 -0.00007 2.12655 A36 2.11434 0.00002 0.00006 -0.00013 -0.00007 2.11427 A37 2.10835 -0.00002 -0.00004 0.00005 0.00002 2.10837 A38 2.06049 -0.00000 -0.00002 0.00007 0.00005 2.06054 A39 3.14259 -0.00007 -0.00061 0.00075 0.00014 3.14273 A40 3.14113 -0.00001 -0.00005 0.00006 0.00000 3.14113 A41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.026032 0.001800 NO RMS Displacement 0.007231 0.001200 NO Predicted change in Energy=-9.080377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.662740 1.671046 0.000000 2 6 0 1.633681 5.682787 0.000000 3 1 0 2.353136 6.486915 0.000000 4 6 0 -0.237377 3.591263 0.000000 5 6 0 1.152452 3.325318 0.000000 6 7 0 -1.113589 2.613562 0.000000 7 8 0 -1.901121 1.736818 0.000000 8 6 0 2.057364 4.362560 0.000000 9 1 0 3.110880 4.118824 0.000000 10 17 0 -2.356815 5.263801 0.000000 11 6 0 -0.656284 4.943590 0.000000 12 6 0 0.274411 5.957530 0.000000 13 1 0 -0.084298 6.977644 0.000000 14 17 0 2.194536 -2.195209 -0.000000 15 7 0 1.187845 -4.946991 -0.000000 16 8 0 2.047455 -5.752188 -0.000000 17 6 0 0.230638 -4.049547 -0.000000 18 6 0 -1.817717 -2.128929 -0.000000 19 1 0 -2.603657 -1.389720 0.000000 20 6 0 0.528164 -2.665154 -0.000000 21 6 0 -0.487594 -1.737018 -0.000000 22 1 0 -0.219264 -0.689784 -0.000000 23 17 0 -1.492865 -6.128472 -0.000000 24 6 0 -1.131659 -4.435616 -0.000000 25 6 0 -2.123705 -3.481374 -0.000000 26 1 0 -3.151857 -3.816480 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011846 0.000000 3 H 4.865104 1.078999 0.000000 4 C 2.701421 2.806302 3.885300 0.000000 5 C 1.731187 2.406084 3.381913 1.415044 0.000000 6 N 2.931951 4.119179 5.198178 1.312878 2.375192 7 O 3.564467 5.297688 6.376686 2.491388 3.442040 8 C 2.720290 1.386544 2.144846 2.420895 1.376495 9 H 2.844069 2.151301 2.486369 3.389564 2.113077 10 Cl 5.391169 4.012432 4.866174 2.699889 4.009073 11 C 4.010912 2.406315 3.382080 1.415723 2.427000 12 C 4.505707 1.386758 2.145075 2.420980 2.774796 13 H 5.586781 2.151303 2.486342 3.389839 3.856038 14 Cl 3.902658 7.897935 8.683573 6.276739 5.618021 15 N 6.635055 10.639124 11.493134 8.656388 8.272385 16 O 7.433197 11.442459 12.242920 9.618760 9.121522 17 C 5.897127 9.832948 10.748118 7.655130 7.432253 18 C 5.152998 8.540202 9.572293 5.934482 6.210533 19 H 5.250756 8.244719 9.306513 5.514479 6.028262 20 C 4.482175 8.420825 9.332250 6.303080 6.022914 21 C 4.029744 7.717079 8.700737 5.334153 5.321371 22 H 3.019181 6.636495 7.623795 4.281085 4.242953 23 Cl 8.413699 12.218066 13.188621 9.800485 9.816917 24 C 6.715652 10.489479 11.464967 8.076542 8.090072 25 C 6.394106 9.904534 10.927438 7.319865 7.554089 26 H 7.300225 10.636609 11.681819 7.960456 8.338606 6 7 8 9 10 6 N 0.000000 7 O 1.178510 0.000000 8 C 3.621317 4.750171 0.000000 9 H 4.484636 5.549244 1.081344 0.000000 10 Cl 2.927350 3.556300 4.505243 5.586293 0.000000 11 C 2.374481 3.439914 2.775154 3.856393 1.730416 12 C 3.620590 4.748405 2.392248 3.380295 2.721142 13 H 4.483822 5.546811 3.380144 4.287425 2.846330 14 Cl 5.836777 5.677608 6.559204 6.380180 8.737942 15 N 7.903073 7.363084 9.350070 9.267528 10.808557 16 O 8.943040 8.466195 10.114754 9.928130 11.863794 17 C 6.797350 6.166556 8.608164 8.661298 9.666094 18 C 4.794477 3.866646 7.560138 7.957732 7.412360 19 H 4.271600 3.204496 7.403637 7.937254 6.658098 20 C 5.528128 5.027801 7.192164 7.258979 8.437502 21 C 4.395385 3.750412 6.609210 6.873129 7.246064 22 H 3.422267 2.952463 5.541590 5.849151 6.325686 23 Cl 8.750258 7.875878 11.075464 11.233947 11.424986 24 C 7.049200 6.220209 9.358299 9.548695 9.776487 25 C 6.178072 5.222936 8.888680 9.228428 8.748281 26 H 6.745367 5.692403 9.697045 10.108953 9.115021 11 12 13 14 15 11 C 0.000000 12 C 1.376325 0.000000 13 H 2.112947 1.081344 0.000000 14 Cl 7.686977 8.375800 9.451683 0.000000 15 N 10.061034 10.942712 11.992301 2.930142 0.000000 16 O 11.032220 11.843192 12.907091 3.560019 1.177825 17 C 9.036766 10.007173 11.031688 2.701012 1.312117 18 C 7.167248 8.352713 9.270082 4.012801 4.120058 19 H 6.625939 7.890840 8.738418 4.865334 5.199007 20 C 7.700383 8.626417 9.662229 1.731370 2.375281 21 C 6.682737 7.732187 8.723989 2.720985 3.620915 22 H 5.650299 6.665621 7.668616 2.844773 4.483723 23 Cl 11.103622 12.214529 13.181591 5.391427 2.929523 24 C 9.391245 10.487827 11.461216 4.010361 2.375206 25 C 8.551803 9.738782 10.655995 4.505710 3.621381 26 H 9.108606 10.357152 11.221544 5.586809 4.484536 16 17 18 19 20 16 O 0.000000 17 C 2.489942 0.000000 18 C 5.297883 2.807941 0.000000 19 H 6.376831 3.886890 1.078949 0.000000 20 C 3.440643 1.416004 2.406387 3.381574 0.000000 21 C 4.748481 2.421497 1.386659 2.144374 1.375937 22 H 5.546707 3.389752 2.150859 2.485004 2.112046 23 Cl 3.560260 2.700443 4.012715 4.867200 4.009879 24 C 3.440949 1.415945 2.406550 3.382937 2.426839 25 C 4.749229 2.421932 1.386627 2.146012 2.774640 26 H 5.547955 3.390515 2.151222 2.487908 3.855918 21 22 23 24 25 21 C 0.000000 22 H 1.081064 0.000000 23 Cl 4.505047 5.585821 0.000000 24 C 2.774392 3.855350 1.730963 0.000000 25 C 2.391577 3.379330 2.721230 1.376494 0.000000 26 H 3.379713 4.286762 2.845621 2.112943 1.081384 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.098294 -2.115051 -0.000000 2 6 0 -0.117710 -5.938170 -0.000000 3 1 0 0.331285 -6.919313 -0.000000 4 6 0 -1.285315 -3.386303 -0.000000 5 6 0 0.120920 -3.543949 -0.000000 6 7 0 -1.832622 -2.192945 0.000000 7 8 0 -2.325131 -1.122281 0.000000 8 6 0 0.678004 -4.802676 -0.000000 9 1 0 1.756440 -4.881921 -0.000000 10 17 0 -3.805044 -4.356029 0.000000 11 6 0 -2.085975 -4.553871 -0.000000 12 6 0 -1.497363 -5.797979 -0.000000 13 1 0 -2.142126 -6.666072 -0.000000 14 17 0 2.751384 1.420205 -0.000000 15 7 0 2.604923 4.346684 -0.000000 16 8 0 3.664454 4.861141 -0.000000 17 6 0 1.424851 3.773028 0.000000 18 6 0 -1.100464 2.545299 0.000000 19 1 0 -2.070086 2.072050 0.000000 20 6 0 1.298980 2.362630 -0.000000 21 6 0 0.053894 1.777001 0.000000 22 1 0 0.000000 0.697281 0.000000 23 17 0 0.394448 6.269157 0.000000 24 6 0 0.238034 4.545275 0.000000 25 6 0 -0.992137 3.927689 0.000000 26 1 0 -1.874897 4.552289 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5312930 0.0832992 0.0720092 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1850.1318035914 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1850.1171777208 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26988 LenP2D= 59051. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.84D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999978 0.000000 -0.000000 -0.006560 Ang= -0.75 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RwB97XD) = -2561.35287230 A.U. after 20 cycles NFock= 20 Conv=0.37D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26988 LenP2D= 59051. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000023331 0.000083376 0.000000000 2 6 -0.000074973 -0.000090158 -0.000000000 3 1 0.000030497 0.000041365 0.000000000 4 6 -0.000128600 0.000285009 0.000000000 5 6 0.000152394 -0.000305062 -0.000000000 6 7 0.000250953 0.000318963 0.000000000 7 8 -0.000197234 -0.000365570 -0.000000000 8 6 0.000102287 0.000056677 -0.000000000 9 1 -0.000148145 0.000046660 0.000000000 10 17 0.000084685 0.000000123 -0.000000000 11 6 -0.000175078 -0.000068902 0.000000000 12 6 0.000054972 0.000137105 0.000000000 13 1 0.000052921 -0.000155989 -0.000000000 14 17 -0.000072183 -0.000055931 -0.000000000 15 7 -0.000293887 0.000253379 0.000000000 16 8 0.000269738 -0.000243372 -0.000000000 17 6 0.000022971 0.000046018 0.000000000 18 6 0.000122497 -0.000010084 -0.000000000 19 1 -0.000022968 0.000023551 0.000000000 20 6 0.000196020 -0.000021224 -0.000000000 21 6 -0.000221088 0.000179862 0.000000000 22 1 0.000036858 -0.000112261 -0.000000000 23 17 -0.000005225 0.000095049 0.000000000 24 6 -0.000070742 -0.000193851 -0.000000000 25 6 -0.000101230 0.000002557 0.000000000 26 1 0.000157889 0.000052711 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365570 RMS 0.000125979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377659 RMS 0.000079193 Search for a local minimum. Step number 18 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.89D-06 DEPred=-9.08D-07 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 3.2066D-01 4.5530D-02 Trust test= 2.08D+00 RLast= 1.52D-02 DXMaxT set to 1.91D-01 ITU= 1 -1 0 1 1 1 1 1 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00064 0.00215 0.00230 0.00230 0.01162 Eigenvalues --- 0.01796 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.04224 Eigenvalues --- 0.04882 0.08928 0.13119 0.15315 0.16002 Eigenvalues --- 0.16007 0.16018 0.16079 0.19768 0.20400 Eigenvalues --- 0.22135 0.23598 0.23811 0.24523 0.24939 Eigenvalues --- 0.25042 0.25063 0.25517 0.25675 0.27549 Eigenvalues --- 0.29413 0.32853 0.32987 0.33606 0.34857 Eigenvalues --- 0.39657 0.40135 0.43541 0.44088 0.44582 Eigenvalues --- 0.45840 0.46246 0.48299 0.48998 0.49882 Eigenvalues --- 0.50092 0.51010 0.51740 0.52692 0.56730 Eigenvalues --- 0.62368 0.62379 0.62752 0.63185 0.82221 Eigenvalues --- 1.37218 2.67376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.04932237D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.29531 3.00000 -1.70469 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04916062 RMS(Int)= 0.00038547 Iteration 2 RMS(Cart)= 0.00088518 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 3.68D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27147 -0.00009 -0.00015 0.00274 0.00259 3.27406 R2 2.03901 0.00005 0.00003 -0.00075 -0.00072 2.03829 R3 2.62019 -0.00005 0.00002 -0.00006 -0.00003 2.62016 R4 2.62059 -0.00005 0.00000 0.00072 0.00073 2.62132 R5 2.67405 0.00012 -0.00003 -0.00177 -0.00180 2.67224 R6 2.48098 -0.00003 -0.00003 -0.00008 -0.00011 2.48087 R7 2.67533 -0.00007 0.00011 0.00060 0.00070 2.67603 R8 2.60120 0.00002 -0.00005 0.00026 0.00022 2.60141 R9 2.22706 0.00038 0.00001 -0.00146 -0.00144 2.22562 R10 5.57935 -0.00000 -0.00004 -0.05960 -0.05964 5.51970 R11 2.04344 -0.00016 0.00001 0.00128 0.00130 2.04474 R12 3.27001 -0.00008 -0.00007 0.00201 0.00195 3.27196 R13 2.60088 0.00002 0.00004 -0.00088 -0.00084 2.60004 R14 2.04344 -0.00016 0.00001 0.00143 0.00144 2.04488 R15 3.27182 -0.00008 -0.00002 0.00137 0.00135 3.27317 R16 2.22577 0.00036 -0.00003 -0.00113 -0.00116 2.22460 R17 2.47954 -0.00002 -0.00008 0.00036 0.00028 2.47982 R18 2.67586 0.00003 0.00002 -0.00024 -0.00022 2.67564 R19 2.67575 0.00005 0.00007 -0.00118 -0.00111 2.67464 R20 2.03892 0.00003 0.00004 -0.00067 -0.00063 2.03829 R21 2.62041 -0.00012 0.00003 0.00081 0.00084 2.62124 R22 2.62035 -0.00004 0.00002 0.00005 0.00007 2.62041 R23 2.60014 0.00014 -0.00013 -0.00020 -0.00033 2.59981 R24 2.04291 -0.00012 -0.00005 0.00172 0.00167 2.04459 R25 3.27105 -0.00009 -0.00007 0.00203 0.00196 3.27301 R26 2.60120 -0.00002 0.00000 0.00013 0.00013 2.60132 R27 2.04352 -0.00017 0.00001 0.00146 0.00147 2.04499 A1 2.10118 -0.00001 0.00001 0.00023 0.00025 2.10142 A2 2.10124 -0.00002 0.00004 0.00014 0.00018 2.10142 A3 2.08077 0.00004 -0.00005 -0.00037 -0.00043 2.08034 A4 2.11244 -0.00015 0.00015 0.00325 0.00340 2.11584 A5 2.06026 0.00009 -0.00006 -0.00198 -0.00204 2.05821 A6 2.11049 0.00006 -0.00009 -0.00126 -0.00136 2.10913 A7 2.05907 0.00005 -0.00018 0.00006 -0.00012 2.05895 A8 2.12502 0.00005 0.00008 -0.00180 -0.00172 2.12330 A9 2.09910 -0.00010 0.00009 0.00174 0.00184 2.10094 A10 1.80367 0.00021 0.00106 -0.02662 -0.02556 1.77811 A11 2.11369 0.00002 -0.00001 -0.00046 -0.00046 2.11323 A12 2.10869 -0.00002 0.00005 0.00034 0.00039 2.10908 A13 2.06081 0.00000 -0.00004 0.00011 0.00007 2.06088 A14 2.05731 0.00006 0.00006 -0.00106 -0.00100 2.05631 A15 2.09858 -0.00007 -0.00005 0.00171 0.00166 2.10024 A16 2.12729 0.00001 -0.00002 -0.00064 -0.00066 2.12663 A17 2.11397 0.00003 0.00007 -0.00063 -0.00056 2.11341 A18 2.10837 -0.00001 0.00000 0.00010 0.00010 2.10847 A19 2.06084 -0.00002 -0.00008 0.00053 0.00046 2.06130 A20 2.11229 -0.00001 0.00004 0.00003 0.00008 2.11237 A21 2.11225 -0.00002 -0.00002 0.00070 0.00068 2.11293 A22 2.05865 0.00003 -0.00002 -0.00073 -0.00075 2.05789 A23 2.10029 -0.00002 -0.00008 0.00042 0.00035 2.10064 A24 2.10306 -0.00002 0.00012 -0.00026 -0.00014 2.10292 A25 2.07983 0.00004 -0.00004 -0.00017 -0.00020 2.07963 A26 2.05737 -0.00003 0.00006 -0.00032 -0.00026 2.05711 A27 2.12636 0.00008 -0.00004 -0.00049 -0.00053 2.12583 A28 2.09946 -0.00005 -0.00002 0.00081 0.00079 2.10024 A29 2.11470 -0.00002 0.00008 -0.00048 -0.00039 2.11431 A30 2.10816 -0.00012 -0.00014 0.00236 0.00222 2.11038 A31 2.06032 0.00014 0.00006 -0.00188 -0.00183 2.05849 A32 2.28469 -0.00036 0.00498 -0.06482 -0.05984 2.22484 A33 2.05717 0.00007 -0.00009 -0.00046 -0.00055 2.05662 A34 2.09946 -0.00006 0.00002 0.00098 0.00100 2.10046 A35 2.12655 -0.00001 0.00007 -0.00052 -0.00045 2.12611 A36 2.11427 0.00005 -0.00002 -0.00041 -0.00044 2.11383 A37 2.10837 -0.00002 0.00005 0.00009 0.00014 2.10851 A38 2.06054 -0.00002 -0.00002 0.00032 0.00030 2.06084 A39 3.14273 -0.00002 0.00099 0.00193 0.00293 3.14566 A40 3.14113 -0.00002 0.00010 -0.00014 -0.00004 3.14109 A41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.180291 0.001800 NO RMS Displacement 0.049442 0.001200 NO Predicted change in Energy=-7.691330D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.687780 1.654022 0.000000 2 6 0 1.605025 5.665343 0.000000 3 1 0 2.313593 6.478577 0.000000 4 6 0 -0.238852 3.548113 0.000000 5 6 0 1.153693 3.302204 0.000000 6 7 0 -1.104339 2.560981 0.000000 7 8 0 -1.884368 1.678575 0.000000 8 6 0 2.045705 4.350711 0.000000 9 1 0 3.102859 4.120032 0.000000 10 17 0 -2.380022 5.193418 0.000000 11 6 0 -0.674387 4.895567 0.000000 12 6 0 0.241835 5.922011 0.000000 13 1 0 -0.130809 6.937929 0.000000 14 17 0 2.233407 -2.228226 -0.000000 15 7 0 1.161003 -4.955169 -0.000000 16 8 0 2.000807 -5.780125 -0.000000 17 6 0 0.225312 -4.035101 -0.000000 18 6 0 -1.776647 -2.065492 -0.000000 19 1 0 -2.544563 -1.308051 0.000000 20 6 0 0.555555 -2.658267 -0.000000 21 6 0 -0.437034 -1.705645 -0.000000 22 1 0 -0.140985 -0.664986 -0.000000 23 17 0 -1.547278 -6.072323 -0.000000 24 6 0 -1.145454 -4.387578 -0.000000 25 6 0 -2.114883 -3.410271 -0.000000 26 1 0 -3.151454 -3.721074 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.012174 0.000000 3 H 4.864974 1.078618 0.000000 4 C 2.701757 2.807587 3.886205 0.000000 5 C 1.732557 2.405852 3.381525 1.414091 0.000000 6 N 2.935729 4.120402 5.199021 1.312820 2.376577 7 O 3.572233 5.298130 6.376746 2.490561 3.444704 8 C 2.720338 1.386526 2.144663 2.421438 1.376609 9 H 2.843176 2.152090 2.487102 3.390298 2.113785 10 Cl 5.392063 4.012894 4.866380 2.700304 4.007972 11 C 4.010916 2.405884 3.381412 1.416095 2.425012 12 C 4.506272 1.387143 2.145214 2.422076 2.773964 13 H 5.588107 2.152347 2.487188 3.391538 3.855962 14 Cl 3.920404 7.918542 8.707173 6.283165 5.634842 15 N 6.630151 10.629790 11.491694 8.617738 8.257377 16 O 7.440735 11.452309 12.262692 9.593336 9.121749 17 C 5.874090 9.798072 10.719065 7.597406 7.395806 18 C 5.083015 8.438099 9.472654 5.820427 6.115476 19 H 5.165908 8.114635 9.177868 5.375745 5.910292 20 C 4.458450 8.389510 9.304441 6.257015 5.990408 21 C 3.975198 7.648625 8.634086 5.257495 5.254424 22 H 2.953334 6.566705 7.553506 4.214235 4.173103 23 Cl 8.376277 12.153593 13.131315 9.709005 9.755870 24 C 6.672941 10.422396 11.403435 7.987310 8.026134 25 C 6.333034 9.808389 10.835162 7.206845 7.465984 26 H 7.232555 10.522781 11.571501 7.830986 8.237763 6 7 8 9 10 6 N 0.000000 7 O 1.177746 0.000000 8 C 3.622970 4.752450 0.000000 9 H 4.486775 5.552760 1.082029 0.000000 10 Cl 2.925251 3.549619 4.505243 5.586962 0.000000 11 C 2.373847 3.437018 2.774125 3.856040 1.731446 12 C 3.620595 4.746314 2.392265 3.381211 2.721210 13 H 4.483909 5.543985 3.380963 4.289191 2.846450 14 Cl 5.837556 5.676193 6.581615 6.407521 8.738681 15 N 7.850114 7.299373 9.347840 9.280629 10.748613 16 O 8.900336 8.409922 10.130936 9.961306 11.815681 17 C 6.728764 6.090718 8.581123 8.647917 9.589230 18 C 4.675067 3.745616 7.468469 7.878469 7.283944 19 H 4.128396 3.058724 7.286436 7.833100 6.503551 20 C 5.476842 4.976086 7.165635 7.241139 8.382516 21 C 4.318494 3.680723 6.545490 6.816843 7.167446 22 H 3.366736 2.920901 5.471639 5.780910 6.271697 23 Cl 8.644659 7.758225 11.024934 11.203030 11.296477 24 C 6.948680 6.110991 9.302751 9.509342 9.660209 25 C 6.056159 5.094065 8.805870 9.161348 8.607774 26 H 6.607185 5.546325 9.600218 10.029924 8.947809 11 12 13 14 15 11 C 0.000000 12 C 1.375882 0.000000 13 H 2.113462 1.082106 0.000000 14 Cl 7.694394 8.390038 9.466147 0.000000 15 N 10.020263 10.915948 11.963050 2.930233 0.000000 16 O 11.005774 11.833595 12.895452 3.559506 1.177210 17 C 8.975873 9.957126 10.978808 2.701341 1.312267 18 C 7.047788 8.238597 9.152615 4.013354 4.120683 19 H 6.479385 7.748407 8.591996 4.865771 5.199298 20 C 7.653311 8.586012 9.620711 1.732086 2.375358 21 C 6.605478 7.657807 8.648997 2.721093 3.621206 22 H 5.586078 6.598112 7.602922 2.842791 4.483397 23 Cl 11.002570 12.127035 13.087133 5.391721 2.929645 24 C 9.295089 10.402509 11.370867 4.009925 2.375269 25 C 8.429827 9.625260 10.536689 4.506091 3.621898 26 H 8.965622 10.222696 11.078748 5.587962 4.485563 16 17 18 19 20 16 O 0.000000 17 C 2.489476 0.000000 18 C 5.297892 2.808416 0.000000 19 H 6.376507 3.887031 1.078616 0.000000 20 C 3.440167 1.415886 2.406356 3.381393 0.000000 21 C 4.748100 2.421790 1.387102 2.144705 1.375762 22 H 5.545442 3.389963 2.153324 2.488116 2.111478 23 Cl 3.560097 2.700435 4.013391 4.867532 4.009699 24 C 3.440661 1.415358 2.406343 3.382454 2.425684 25 C 4.749223 2.422174 1.386664 2.145683 2.774302 26 H 5.548467 3.391335 2.151987 2.488172 3.856355 21 22 23 24 25 21 C 0.000000 22 H 1.081950 0.000000 23 Cl 4.505610 5.587213 0.000000 24 C 2.773918 3.855729 1.732002 0.000000 25 C 2.391847 3.381252 2.721892 1.376562 0.000000 26 H 3.380833 4.289825 2.846357 2.113827 1.082163 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.340769 -1.987608 0.000000 2 6 0 0.476377 -5.905562 0.000000 3 1 0 1.012518 -6.841495 0.000000 4 6 0 -0.918611 -3.469058 0.000000 5 6 0 0.495146 -3.499783 0.000000 6 7 0 -1.574697 -2.331935 0.000000 7 8 0 -2.167419 -1.314209 0.000000 8 6 0 1.165263 -4.702279 0.000000 9 1 0 2.247111 -4.682454 0.000000 10 17 0 -3.339823 -4.664621 0.000000 11 6 0 -1.608860 -4.705536 0.000000 12 6 0 -0.910691 -5.891121 0.000000 13 1 0 -1.474526 -6.814724 0.000000 14 17 0 2.633921 1.713382 -0.000000 15 7 0 2.114607 4.597230 -0.000000 16 8 0 3.099324 5.242331 -0.000000 17 6 0 1.017278 3.877569 -0.000000 18 6 0 -1.330724 2.336761 -0.000000 19 1 0 -2.231754 1.743839 -0.000000 20 6 0 1.072331 2.462754 -0.000000 21 6 0 -0.087157 1.722275 -0.000000 22 1 0 0.000000 0.643841 -0.000000 23 17 0 -0.323417 6.221686 -0.000000 24 6 0 -0.258281 4.490910 -0.000000 25 6 0 -1.399875 3.721700 -0.000000 26 1 0 -2.355809 4.228916 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5262579 0.0845042 0.0728123 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1854.0686326113 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1854.0538748339 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27082 LenP2D= 59288. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.80D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998616 -0.000000 -0.000000 -0.052603 Ang= -6.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RwB97XD) = -2561.35285248 A.U. after 17 cycles NFock= 17 Conv=0.81D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27082 LenP2D= 59288. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000162233 0.000609821 0.000000000 2 6 -0.000343671 -0.000326771 -0.000000000 3 1 0.000213106 0.000240284 0.000000000 4 6 -0.000450139 0.000860063 0.000000000 5 6 0.000858713 -0.001287689 -0.000000000 6 7 0.001283407 0.001359646 0.000000000 7 8 -0.001014202 -0.001352827 -0.000000000 8 6 0.000361338 0.000171237 -0.000000000 9 1 -0.000630743 0.000154009 0.000000000 10 17 0.000457632 -0.000024481 -0.000000000 11 6 -0.001061451 -0.000134958 0.000000000 12 6 0.000339593 0.000592596 0.000000000 13 1 0.000209389 -0.000664942 -0.000000000 14 17 -0.000366198 -0.000064240 0.000000000 15 7 -0.001222100 0.001144603 0.000000000 16 8 0.001062419 -0.001030901 -0.000000000 17 6 0.000340323 0.000056487 -0.000000000 18 6 0.000469549 -0.000074115 -0.000000000 19 1 -0.000144504 0.000164293 0.000000000 20 6 0.000662554 0.000054960 -0.000000000 21 6 -0.000285442 0.000502340 0.000000000 22 1 -0.000359394 -0.000752750 -0.000000000 23 17 0.000077172 0.000489805 0.000000000 24 6 -0.000576838 -0.000854632 -0.000000000 25 6 -0.000400994 -0.000025977 0.000000000 26 1 0.000682714 0.000194139 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359646 RMS 0.000534449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873320 RMS 0.000304941 Search for a local minimum. Step number 19 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 1.98D-05 DEPred=-7.69D-06 R=-2.58D+00 Trust test=-2.58D+00 RLast= 8.88D-02 DXMaxT set to 9.53D-02 ITU= -1 1 -1 0 1 1 1 1 1 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00025 0.00230 0.00230 0.00995 0.01162 Eigenvalues --- 0.01795 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.04224 Eigenvalues --- 0.04960 0.08903 0.13248 0.14972 0.16002 Eigenvalues --- 0.16007 0.16020 0.16081 0.19508 0.19708 Eigenvalues --- 0.22131 0.23549 0.23831 0.24443 0.24957 Eigenvalues --- 0.25050 0.25066 0.25486 0.25616 0.27443 Eigenvalues --- 0.29978 0.32853 0.33010 0.33652 0.34394 Eigenvalues --- 0.39693 0.40158 0.43547 0.44008 0.44568 Eigenvalues --- 0.45836 0.46091 0.48298 0.48874 0.49897 Eigenvalues --- 0.50050 0.51003 0.51732 0.52734 0.55878 Eigenvalues --- 0.62368 0.62379 0.62751 0.63201 0.78060 Eigenvalues --- 1.37240 2.22937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.25631195D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.33609 0.66391 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03676660 RMS(Int)= 0.00021947 Iteration 2 RMS(Cart)= 0.00058469 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.18D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27406 -0.00063 -0.00172 -0.00040 -0.00211 3.27194 R2 2.03829 0.00032 0.00048 0.00008 0.00056 2.03885 R3 2.62016 -0.00018 0.00002 0.00000 0.00003 2.62018 R4 2.62132 -0.00022 -0.00048 -0.00015 -0.00063 2.62069 R5 2.67224 0.00059 0.00120 0.00027 0.00146 2.67371 R6 2.48087 0.00001 0.00007 0.00020 0.00027 2.48115 R7 2.67603 -0.00007 -0.00047 -0.00060 -0.00107 2.67496 R8 2.60141 0.00001 -0.00014 0.00003 -0.00011 2.60130 R9 2.22562 0.00187 0.00096 0.00024 0.00119 2.22681 R10 5.51970 0.00012 0.03960 -0.01299 0.02661 5.54631 R11 2.04474 -0.00065 -0.00086 -0.00021 -0.00107 2.04367 R12 3.27196 -0.00046 -0.00129 -0.00018 -0.00147 3.27049 R13 2.60004 0.00022 0.00056 0.00018 0.00074 2.60078 R14 2.04488 -0.00070 -0.00096 -0.00022 -0.00117 2.04371 R15 3.27317 -0.00037 -0.00090 -0.00023 -0.00113 3.27204 R16 2.22460 0.00148 0.00077 0.00026 0.00103 2.22563 R17 2.47982 -0.00019 -0.00019 0.00015 -0.00004 2.47979 R18 2.67564 0.00012 0.00015 -0.00022 -0.00007 2.67556 R19 2.67464 0.00036 0.00074 -0.00008 0.00066 2.67530 R20 2.03829 0.00022 0.00042 0.00005 0.00047 2.03875 R21 2.62124 -0.00043 -0.00056 -0.00020 -0.00075 2.62049 R22 2.62041 -0.00009 -0.00005 -0.00001 -0.00006 2.62036 R23 2.59981 0.00020 0.00022 0.00012 0.00034 2.60015 R24 2.04459 -0.00062 -0.00111 -0.00028 -0.00139 2.04320 R25 3.27301 -0.00049 -0.00130 -0.00021 -0.00151 3.27150 R26 2.60132 -0.00007 -0.00009 0.00002 -0.00006 2.60126 R27 2.04499 -0.00071 -0.00098 -0.00022 -0.00120 2.04379 A1 2.10142 -0.00005 -0.00016 -0.00016 -0.00033 2.10110 A2 2.10142 -0.00004 -0.00012 -0.00008 -0.00020 2.10122 A3 2.08034 0.00009 0.00028 0.00024 0.00053 2.08087 A4 2.11584 -0.00027 -0.00226 -0.00119 -0.00344 2.11240 A5 2.05821 0.00026 0.00136 0.00056 0.00192 2.06013 A6 2.10913 0.00000 0.00090 0.00062 0.00152 2.11066 A7 2.05895 0.00023 0.00008 0.00032 0.00040 2.05935 A8 2.12330 0.00012 0.00114 0.00018 0.00133 2.12462 A9 2.10094 -0.00035 -0.00122 -0.00050 -0.00172 2.09921 A10 1.77811 0.00091 0.01697 0.00964 0.02661 1.80473 A11 2.11323 0.00014 0.00031 0.00002 0.00033 2.11355 A12 2.10908 -0.00008 -0.00026 -0.00021 -0.00047 2.10861 A13 2.06088 -0.00005 -0.00005 0.00019 0.00014 2.06102 A14 2.05631 0.00024 0.00067 -0.00002 0.00065 2.05696 A15 2.10024 -0.00031 -0.00110 -0.00017 -0.00127 2.09897 A16 2.12663 0.00007 0.00044 0.00019 0.00062 2.12726 A17 2.11341 0.00017 0.00037 -0.00015 0.00022 2.11363 A18 2.10847 -0.00005 -0.00007 -0.00008 -0.00015 2.10832 A19 2.06130 -0.00012 -0.00030 0.00023 -0.00007 2.06123 A20 2.11237 0.00001 -0.00005 -0.00006 -0.00011 2.11225 A21 2.11293 -0.00005 -0.00045 -0.00015 -0.00060 2.11232 A22 2.05789 0.00004 0.00050 0.00022 0.00072 2.05861 A23 2.10064 -0.00005 -0.00023 -0.00008 -0.00031 2.10033 A24 2.10292 -0.00002 0.00009 -0.00003 0.00006 2.10298 A25 2.07963 0.00007 0.00014 0.00011 0.00025 2.07988 A26 2.05711 0.00011 0.00017 0.00028 0.00045 2.05756 A27 2.12583 0.00001 0.00035 -0.00017 0.00018 2.12601 A28 2.10024 -0.00012 -0.00052 -0.00011 -0.00063 2.09961 A29 2.11431 0.00008 0.00026 -0.00004 0.00022 2.11454 A30 2.11038 -0.00017 -0.00147 0.00002 -0.00145 2.10893 A31 2.05849 0.00009 0.00121 0.00002 0.00123 2.05972 A32 2.22484 0.00001 0.03973 0.00726 0.04699 2.27184 A33 2.05662 0.00018 0.00037 0.00017 0.00054 2.05715 A34 2.10046 -0.00023 -0.00066 -0.00014 -0.00080 2.09966 A35 2.12611 0.00005 0.00030 -0.00003 0.00026 2.12637 A36 2.11383 0.00017 0.00029 -0.00004 0.00025 2.11408 A37 2.10851 -0.00008 -0.00009 -0.00013 -0.00022 2.10829 A38 2.06084 -0.00010 -0.00020 0.00018 -0.00002 2.06082 A39 3.14566 0.00043 -0.00194 -0.00166 -0.00360 3.14205 A40 3.14109 -0.00002 0.00003 -0.00008 -0.00005 3.14104 A41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001873 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.137305 0.001800 NO RMS Displacement 0.037055 0.001200 NO Predicted change in Energy=-2.135661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.678060 1.672622 0.000000 2 6 0 1.624651 5.684138 0.000000 3 1 0 2.339284 6.492439 0.000000 4 6 0 -0.233843 3.581527 0.000000 5 6 0 1.157370 3.323912 0.000000 6 7 0 -1.104221 2.598511 0.000000 7 8 0 -1.885786 1.716620 0.000000 8 6 0 2.056233 4.366476 0.000000 9 1 0 3.111326 4.129111 0.000000 10 17 0 -2.363318 5.240910 0.000000 11 6 0 -0.660588 4.931197 0.000000 12 6 0 0.263737 5.950880 0.000000 13 1 0 -0.100973 6.969013 0.000000 14 17 0 2.202757 -2.206890 -0.000000 15 7 0 1.178437 -4.952366 -0.000000 16 8 0 2.032877 -5.762944 -0.000000 17 6 0 0.226923 -4.048700 -0.000000 18 6 0 -1.808907 -2.114914 -0.000000 19 1 0 -2.590029 -1.370742 0.000000 20 6 0 0.533356 -2.666411 -0.000000 21 6 0 -0.476242 -1.731572 -0.000000 22 1 0 -0.200326 -0.686157 -0.000000 23 17 0 -1.509849 -6.116558 -0.000000 24 6 0 -1.137625 -4.425844 -0.000000 25 6 0 -2.123667 -3.465349 -0.000000 26 1 0 -3.154136 -3.793733 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011871 0.000000 3 H 4.864962 1.078913 0.000000 4 C 2.701720 2.806238 3.885151 0.000000 5 C 1.731438 2.406037 3.381787 1.414864 0.000000 6 N 2.932296 4.119203 5.198116 1.312965 2.375080 7 O 3.564118 5.297581 6.376493 2.491343 3.441539 8 C 2.720269 1.386540 2.144723 2.420866 1.376551 9 H 2.844044 2.151351 2.486236 3.389691 2.113359 10 Cl 5.391235 4.012523 4.866292 2.699669 4.008756 11 C 4.010934 2.406083 3.381820 1.415529 2.426590 12 C 4.505974 1.386808 2.145037 2.421037 2.774804 13 H 5.587192 2.151437 2.486359 3.390091 3.856188 14 Cl 3.914833 7.912175 8.700400 6.280349 5.628730 15 N 6.643801 10.645859 11.503527 8.649963 8.276305 16 O 7.444027 11.454359 12.259213 9.615465 9.128936 17 C 5.902485 9.832689 10.750706 7.644126 7.431093 18 C 5.148240 8.521416 9.554790 5.910183 6.195130 19 H 5.242008 8.217959 9.280503 5.484211 6.006894 20 C 4.487489 8.421555 9.335197 6.294865 6.022737 21 C 4.028593 7.707562 8.692615 5.318626 5.312873 22 H 3.015323 6.626552 7.614582 4.267815 4.233674 23 Cl 8.416299 12.209894 13.183422 9.781668 9.810022 24 C 6.717095 10.480549 11.458525 8.058214 8.082433 25 C 6.391547 9.887517 10.912171 7.295882 7.540509 26 H 7.295969 10.614463 11.661175 7.932375 8.321656 6 7 8 9 10 6 N 0.000000 7 O 1.178378 0.000000 8 C 3.621349 4.749868 0.000000 9 H 4.484816 5.548985 1.081464 0.000000 10 Cl 2.927046 3.556494 4.505226 5.586396 0.000000 11 C 2.374497 3.440148 2.774892 3.856252 1.730668 12 C 3.620730 4.748621 2.392358 3.380474 2.721300 13 H 4.484172 5.547359 3.380345 4.287646 2.846849 14 Cl 5.833350 5.666578 6.574999 6.400812 8.736060 15 N 7.888363 7.339267 9.360093 9.284895 10.791056 16 O 8.930583 8.443921 10.129447 9.950668 11.849528 17 C 6.779186 6.140233 8.611711 8.671584 9.643972 18 C 4.765811 3.832305 7.546372 7.949625 7.376687 19 H 4.238230 3.166664 7.382643 7.921731 6.615537 20 C 5.513716 5.006317 7.195878 7.268084 8.421190 21 C 4.375383 3.725164 6.603002 6.871554 7.223334 22 H 3.406768 2.934981 5.533639 5.844128 6.309409 23 Cl 8.724503 7.842194 11.072983 11.239617 11.389490 24 C 7.024434 6.187860 9.354444 9.552007 9.744150 25 C 6.148956 5.187426 8.877446 9.223934 8.709556 26 H 6.712893 5.654441 9.681785 10.100865 9.069187 11 12 13 14 15 11 C 0.000000 12 C 1.376273 0.000000 13 H 2.113259 1.081485 0.000000 14 Cl 7.690971 8.385046 9.460675 0.000000 15 N 10.053201 10.941547 11.989836 2.930336 0.000000 16 O 11.028119 11.846667 12.909533 3.560110 1.177754 17 C 9.023649 9.999647 11.022591 2.701145 1.312247 18 C 7.139070 8.327837 9.243093 4.012718 4.120117 19 H 6.590689 7.858124 8.703270 4.865176 5.198978 20 C 7.690849 8.621507 9.656282 1.731490 2.375231 21 C 6.665320 7.718007 8.708675 2.720838 3.620977 22 H 5.636178 6.653240 7.655814 2.843842 4.483473 23 Cl 11.080349 12.197075 13.161197 5.391562 2.929544 24 C 9.369194 10.470922 11.441915 4.010225 2.375157 25 C 8.523062 9.714168 10.628603 4.505736 3.621479 26 H 9.074260 10.326632 11.187426 5.586982 4.484822 16 17 18 19 20 16 O 0.000000 17 C 2.490000 0.000000 18 C 5.297870 2.807870 0.000000 19 H 6.376732 3.886732 1.078862 0.000000 20 C 3.440506 1.415848 2.406314 3.381464 0.000000 21 C 4.748435 2.421471 1.386704 2.144363 1.375941 22 H 5.546257 3.389578 2.151483 2.485828 2.111800 23 Cl 3.560330 2.700447 4.012803 4.867192 4.009763 24 C 3.440918 1.415708 2.406454 3.382770 2.426475 25 C 4.749295 2.421894 1.386632 2.145897 2.774540 26 H 5.548234 3.390659 2.151296 2.487791 3.855964 21 22 23 24 25 21 C 0.000000 22 H 1.081214 0.000000 23 Cl 4.505157 5.586064 0.000000 24 C 2.774261 3.855359 1.731203 0.000000 25 C 2.391650 3.379815 2.721338 1.376528 0.000000 26 H 3.379885 4.287426 2.845909 2.113264 1.081528 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.160892 -2.097629 0.000000 2 6 0 0.011333 -5.941276 0.000000 3 1 0 0.477387 -6.914337 0.000000 4 6 0 -1.200554 -3.410209 0.000000 5 6 0 0.208037 -3.543293 0.000000 6 7 0 -1.768572 -2.226472 0.000000 7 8 0 -2.278854 -1.164311 0.000000 8 6 0 0.787150 -4.792102 0.000000 9 1 0 1.866918 -4.852645 0.000000 10 17 0 -3.702950 -4.423238 0.000000 11 6 0 -1.980481 -4.591495 0.000000 12 6 0 -1.370614 -5.825266 0.000000 13 1 0 -2.000115 -6.704662 0.000000 14 17 0 2.727595 1.490038 0.000000 15 7 0 2.494006 4.411050 0.000000 16 8 0 3.537708 4.956752 0.000000 17 6 0 1.331454 3.802391 0.000000 18 6 0 -1.155995 2.499806 0.000000 19 1 0 -2.111001 1.997901 0.000000 20 6 0 1.247767 2.389019 0.000000 21 6 0 0.020816 1.766280 0.000000 22 1 0 0.000000 0.685266 0.000000 23 17 0 0.227125 6.266710 0.000000 24 6 0 0.122281 4.538685 0.000000 25 6 0 -1.089037 3.884820 0.000000 26 1 0 -1.990242 4.482760 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5297156 0.0835414 0.0721609 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1850.7718865202 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1850.7572324587 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27007 LenP2D= 59101. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.83D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999173 -0.000000 0.000000 0.040671 Ang= 4.66 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -2561.35287532 A.U. after 24 cycles NFock= 24 Conv=0.55D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27007 LenP2D= 59101. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000089246 0.000207616 0.000000000 2 6 -0.000113226 -0.000111656 -0.000000000 3 1 0.000070295 0.000093241 0.000000000 4 6 -0.000192420 0.000170644 0.000000000 5 6 0.000409057 -0.000441150 -0.000000000 6 7 0.000474497 0.000544001 0.000000000 7 8 -0.000385412 -0.000518977 -0.000000000 8 6 0.000117357 0.000067320 -0.000000000 9 1 -0.000238958 0.000049779 0.000000000 10 17 0.000170766 0.000011663 -0.000000000 11 6 -0.000427603 0.000054587 0.000000000 12 6 0.000133650 0.000183121 0.000000000 13 1 0.000063661 -0.000262238 -0.000000000 14 17 -0.000131843 -0.000036710 0.000000000 15 7 -0.000472036 0.000416440 0.000000000 16 8 0.000379858 -0.000357784 -0.000000000 17 6 0.000206682 -0.000078886 -0.000000000 18 6 0.000169279 0.000009429 -0.000000000 19 1 -0.000060765 0.000061420 0.000000000 20 6 0.000250086 0.000113307 -0.000000000 21 6 -0.000155550 0.000191146 0.000000000 22 1 -0.000061752 -0.000282844 -0.000000000 23 17 0.000028829 0.000197584 0.000000000 24 6 -0.000263229 -0.000357162 -0.000000000 25 6 -0.000142220 0.000014118 0.000000000 26 1 0.000260244 0.000061990 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544001 RMS 0.000202400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674412 RMS 0.000113750 Search for a local minimum. Step number 20 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.28D-05 DEPred=-2.14D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 1.6033D-01 1.8235D-01 Trust test= 1.07D+00 RLast= 6.08D-02 DXMaxT set to 1.60D-01 ITU= 1 -1 1 -1 0 1 1 1 1 1 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00099 0.00230 0.00230 0.00891 0.01162 Eigenvalues --- 0.01796 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.02713 Eigenvalues --- 0.04225 0.08914 0.12493 0.15026 0.16003 Eigenvalues --- 0.16008 0.16020 0.16087 0.19196 0.19665 Eigenvalues --- 0.22131 0.23514 0.23827 0.24274 0.24941 Eigenvalues --- 0.24973 0.25070 0.25334 0.25618 0.27494 Eigenvalues --- 0.29810 0.32859 0.32917 0.33627 0.33821 Eigenvalues --- 0.39862 0.40504 0.42671 0.43702 0.44567 Eigenvalues --- 0.45568 0.45921 0.48241 0.48768 0.49854 Eigenvalues --- 0.49947 0.50989 0.51658 0.52662 0.54098 Eigenvalues --- 0.62367 0.62378 0.62750 0.63186 0.72344 Eigenvalues --- 1.37222 1.74238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.47491430D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.02582 -0.17862 -2.00000 2.15280 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01864407 RMS(Int)= 0.00004423 Iteration 2 RMS(Cart)= 0.00015230 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.14D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27194 -0.00022 -0.00139 0.00033 -0.00105 3.27089 R2 2.03885 0.00012 0.00040 -0.00027 0.00013 2.03898 R3 2.62018 -0.00006 0.00000 -0.00002 -0.00002 2.62016 R4 2.62069 -0.00008 -0.00038 0.00003 -0.00035 2.62034 R5 2.67371 0.00026 0.00093 0.00014 0.00107 2.67478 R6 2.48115 -0.00005 0.00008 -0.00030 -0.00021 2.48093 R7 2.67496 0.00006 -0.00032 0.00010 -0.00022 2.67474 R8 2.60130 -0.00001 -0.00011 -0.00005 -0.00015 2.60115 R9 2.22681 0.00067 0.00077 -0.00031 0.00046 2.22728 R10 5.54631 0.00004 0.03557 -0.00606 0.02951 5.57582 R11 2.04367 -0.00024 -0.00068 0.00006 -0.00062 2.04305 R12 3.27049 -0.00017 -0.00104 0.00034 -0.00070 3.26979 R13 2.60078 0.00005 0.00045 -0.00019 0.00026 2.60104 R14 2.04371 -0.00027 -0.00075 0.00006 -0.00069 2.04302 R15 3.27204 -0.00014 -0.00073 0.00016 -0.00057 3.27147 R16 2.22563 0.00052 0.00062 -0.00022 0.00040 2.22603 R17 2.47979 -0.00011 -0.00015 -0.00018 -0.00033 2.47946 R18 2.67556 0.00013 0.00013 0.00011 0.00023 2.67580 R19 2.67530 0.00017 0.00060 -0.00000 0.00060 2.67590 R20 2.03875 0.00009 0.00036 -0.00027 0.00009 2.03884 R21 2.62049 -0.00016 -0.00046 0.00003 -0.00043 2.62006 R22 2.62036 -0.00003 -0.00004 0.00000 -0.00003 2.62032 R23 2.60015 0.00009 0.00015 -0.00010 0.00005 2.60020 R24 2.04320 -0.00024 -0.00088 0.00003 -0.00086 2.04234 R25 3.27150 -0.00020 -0.00106 0.00024 -0.00082 3.27068 R26 2.60126 -0.00002 -0.00006 -0.00001 -0.00007 2.60120 R27 2.04379 -0.00027 -0.00077 0.00007 -0.00070 2.04310 A1 2.10110 -0.00001 -0.00012 0.00009 -0.00003 2.10107 A2 2.10122 -0.00003 -0.00009 0.00007 -0.00002 2.10119 A3 2.08087 0.00003 0.00021 -0.00016 0.00005 2.08092 A4 2.11240 -0.00012 -0.00164 -0.00001 -0.00166 2.11074 A5 2.06013 0.00008 0.00105 -0.00040 0.00065 2.06078 A6 2.11066 0.00004 0.00060 0.00041 0.00101 2.11166 A7 2.05935 0.00002 0.00007 -0.00003 0.00005 2.05940 A8 2.12462 0.00009 0.00086 -0.00013 0.00072 2.12535 A9 2.09921 -0.00012 -0.00093 0.00016 -0.00077 2.09844 A10 1.80473 0.00027 0.01170 0.00053 0.01223 1.81695 A11 2.11355 0.00005 0.00024 0.00009 0.00033 2.11388 A12 2.10861 -0.00002 -0.00020 0.00004 -0.00016 2.10845 A13 2.06102 -0.00003 -0.00004 -0.00013 -0.00017 2.06085 A14 2.05696 0.00014 0.00059 -0.00033 0.00025 2.05721 A15 2.09897 -0.00014 -0.00089 0.00029 -0.00060 2.09837 A16 2.12726 0.00000 0.00030 0.00004 0.00034 2.12760 A17 2.11363 0.00009 0.00032 0.00002 0.00034 2.11397 A18 2.10832 -0.00002 -0.00005 0.00004 -0.00001 2.10831 A19 2.06123 -0.00008 -0.00027 -0.00006 -0.00032 2.06091 A20 2.11225 0.00003 -0.00003 0.00020 0.00017 2.11242 A21 2.11232 -0.00002 -0.00038 0.00022 -0.00017 2.11216 A22 2.05861 -0.00001 0.00041 -0.00041 -0.00000 2.05861 A23 2.10033 -0.00001 -0.00024 0.00030 0.00006 2.10039 A24 2.10298 -0.00001 0.00013 -0.00002 0.00011 2.10309 A25 2.07988 0.00002 0.00011 -0.00028 -0.00017 2.07971 A26 2.05756 0.00002 0.00020 0.00013 0.00033 2.05790 A27 2.12601 0.00003 0.00025 -0.00037 -0.00013 2.12589 A28 2.09961 -0.00005 -0.00044 0.00024 -0.00020 2.09940 A29 2.11454 0.00004 0.00024 0.00011 0.00035 2.11489 A30 2.10893 -0.00011 -0.00135 0.00123 -0.00011 2.10882 A31 2.05972 0.00006 0.00111 -0.00135 -0.00024 2.05948 A32 2.27184 -0.00015 0.02888 -0.00781 0.02107 2.29291 A33 2.05715 0.00007 0.00031 -0.00021 0.00010 2.05725 A34 2.09966 -0.00009 -0.00054 0.00023 -0.00031 2.09935 A35 2.12637 0.00002 0.00023 -0.00002 0.00022 2.12659 A36 2.11408 0.00009 0.00022 0.00011 0.00033 2.11441 A37 2.10829 -0.00002 -0.00007 0.00004 -0.00003 2.10826 A38 2.06082 -0.00006 -0.00016 -0.00015 -0.00031 2.06051 A39 3.14205 0.00006 -0.00084 -0.00192 -0.00276 3.13929 A40 3.14104 -0.00000 -0.00000 -0.00017 -0.00017 3.14087 A41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.067481 0.001800 NO RMS Displacement 0.018756 0.001200 NO Predicted change in Energy=-2.711220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.669044 1.681756 0.000000 2 6 0 1.634877 5.693374 0.000000 3 1 0 2.353363 6.498344 0.000000 4 6 0 -0.233506 3.599998 0.000000 5 6 0 1.156924 3.335140 0.000000 6 7 0 -1.107221 2.620098 0.000000 7 8 0 -1.889579 1.738582 0.000000 8 6 0 2.060271 4.373712 0.000000 9 1 0 3.113957 4.131640 0.000000 10 17 0 -2.355040 5.269161 0.000000 11 6 0 -0.654161 4.951457 0.000000 12 6 0 0.275426 5.966533 0.000000 13 1 0 -0.084315 6.986045 0.000000 14 17 0 2.188697 -2.198666 -0.000000 15 7 0 1.186958 -4.953043 -0.000000 16 8 0 2.048140 -5.756760 -0.000000 17 6 0 0.228379 -4.057129 -0.000000 18 6 0 -1.823182 -2.139831 -0.000000 19 1 0 -2.610322 -1.401958 0.000000 20 6 0 0.523549 -2.672265 -0.000000 21 6 0 -0.493851 -1.745887 -0.000000 22 1 0 -0.226553 -0.698702 -0.000000 23 17 0 -1.491843 -6.138719 -0.000000 24 6 0 -1.133352 -4.445482 -0.000000 25 6 0 -2.126877 -3.492778 -0.000000 26 1 0 -3.154284 -3.829442 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011763 0.000000 3 H 4.864958 1.078981 0.000000 4 C 2.701731 2.805900 3.884881 0.000000 5 C 1.730880 2.406180 3.381912 1.415431 0.000000 6 N 2.930552 4.118753 5.197734 1.312853 2.374371 7 O 3.559077 5.297373 6.376354 2.491475 3.439502 8 C 2.720236 1.386531 2.144753 2.420753 1.376469 9 H 2.844241 2.150974 2.485918 3.389417 2.112910 10 Cl 5.390986 4.012405 4.866205 2.699447 4.009280 11 C 4.011013 2.406269 3.382020 1.415413 2.427449 12 C 4.505717 1.386623 2.144912 2.420640 2.775115 13 H 5.586569 2.150958 2.485986 3.389332 3.856135 14 Cl 3.915062 7.911447 8.698568 6.284231 5.629171 15 N 6.652290 10.655835 11.510637 8.670192 8.288238 16 O 7.448170 11.457589 12.258904 9.630931 9.135476 17 C 5.916952 9.851423 10.767246 7.671045 7.450359 18 C 5.176888 8.562550 9.594873 5.955896 6.233485 19 H 5.274682 8.268340 9.330216 5.537943 6.052457 20 C 4.502184 8.439133 9.351379 6.317786 6.040702 21 C 4.053005 7.737834 8.722040 5.352220 5.342462 22 H 3.043004 6.657594 7.645485 4.298706 4.264492 23 Cl 8.435107 12.238251 13.209124 9.819675 9.837173 24 C 6.737690 10.509970 11.485839 8.095645 8.110699 25 C 6.417540 9.926539 10.949661 7.341140 7.576531 26 H 7.323783 10.659272 11.704586 7.982952 8.361684 6 7 8 9 10 6 N 0.000000 7 O 1.178624 0.000000 8 C 3.620520 4.748181 0.000000 9 H 4.483648 5.546359 1.081135 0.000000 10 Cl 2.928240 3.561130 4.505197 5.586043 0.000000 11 C 2.374974 3.442212 2.775235 3.856269 1.730297 12 C 3.620820 4.750033 2.392227 3.379954 2.721337 13 H 4.484176 5.549310 3.379872 4.286790 2.846732 14 Cl 5.838112 5.668708 6.573632 6.397568 8.741509 15 N 7.913010 7.364979 9.367552 9.286808 10.818466 16 O 8.951428 8.466746 10.130479 9.945674 11.872613 17 C 6.809493 6.170577 8.627567 8.682310 9.677487 18 C 4.813473 3.878981 7.583366 7.981647 7.428058 19 H 4.293745 3.222183 7.427840 7.961663 6.676002 20 C 5.537916 5.027799 7.211609 7.280339 8.447043 21 C 4.408860 3.753609 6.631217 6.896492 7.257749 22 H 3.433658 2.950594 5.564077 5.872922 6.336075 23 Cl 8.767258 7.887336 11.096338 11.255828 11.440491 24 C 7.065628 6.230130 9.379627 9.571137 9.791160 25 C 6.197335 5.236740 8.911447 9.251924 8.764910 26 H 6.766612 5.709849 9.720253 10.132604 9.133640 11 12 13 14 15 11 C 0.000000 12 C 1.376412 0.000000 13 H 2.112882 1.081119 0.000000 14 Cl 7.694550 8.386362 9.461791 0.000000 15 N 10.074167 10.957556 12.006580 2.930883 0.000000 16 O 11.043928 11.856564 12.920002 3.560869 1.177963 17 C 9.051713 10.023772 11.047601 2.701246 1.312072 18 C 7.187000 8.373606 9.290063 4.012310 4.120085 19 H 6.647740 7.913418 8.760097 4.864702 5.198994 20 C 7.714152 8.642360 9.677420 1.731188 2.375302 21 C 6.699262 7.750691 8.741531 2.720491 3.620907 22 H 5.666317 6.684111 7.686063 2.843119 4.483016 23 Cl 11.121768 12.233575 13.200021 5.391696 2.929470 24 C 9.409149 10.506888 11.479559 4.010510 2.375175 25 C 8.571698 9.759591 10.676039 4.505431 3.621308 26 H 9.129886 10.379019 11.242752 5.586311 4.484290 16 17 18 19 20 16 O 0.000000 17 C 2.490035 0.000000 18 C 5.298048 2.808013 0.000000 19 H 6.376956 3.886922 1.078910 0.000000 20 C 3.440710 1.415971 2.406373 3.381542 0.000000 21 C 4.748560 2.421458 1.386474 2.144233 1.375965 22 H 5.546006 3.389100 2.150831 2.485341 2.111304 23 Cl 3.560530 2.700403 4.012592 4.867022 4.009751 24 C 3.441126 1.416026 2.406635 3.382969 2.426854 25 C 4.749356 2.421926 1.386614 2.145985 2.774527 26 H 5.547952 3.390317 2.150958 2.487685 3.855582 21 22 23 24 25 21 C 0.000000 22 H 1.080761 0.000000 23 Cl 4.504771 5.585225 0.000000 24 C 2.774306 3.854950 1.730771 0.000000 25 C 2.391318 3.379067 2.721079 1.376494 0.000000 26 H 3.379216 4.286390 2.845430 2.112740 1.081160 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.085481 -2.134466 -0.000000 2 6 0 -0.162235 -5.947267 -0.000000 3 1 0 0.278665 -6.932055 -0.000000 4 6 0 -1.308739 -3.386290 -0.000000 5 6 0 0.096596 -3.555048 -0.000000 6 7 0 -1.844586 -2.187770 -0.000000 7 8 0 -2.323170 -1.110685 -0.000000 8 6 0 0.642911 -4.818459 -0.000000 9 1 0 1.720420 -4.906930 -0.000000 10 17 0 -3.836206 -4.334404 -0.000000 11 6 0 -2.119000 -4.546837 -0.000000 12 6 0 -1.540561 -5.795803 -0.000000 13 1 0 -2.192219 -6.658450 -0.000000 14 17 0 2.756133 1.406245 0.000000 15 7 0 2.635780 4.334656 0.000000 16 8 0 3.699957 4.839754 0.000000 17 6 0 1.450856 3.771194 0.000000 18 6 0 -1.085088 2.565406 0.000000 19 1 0 -2.058756 2.100630 0.000000 20 6 0 1.312672 2.361982 0.000000 21 6 0 0.062461 1.787304 0.000000 22 1 0 -0.000000 0.708350 0.000000 23 17 0 0.441982 6.276060 0.000000 24 6 0 0.270734 4.553781 0.000000 25 6 0 -0.964696 3.946784 0.000000 26 1 0 -1.841857 4.578841 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5315621 0.0830081 0.0717964 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1848.9297758298 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1848.9151782103 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26961 LenP2D= 58993. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.85D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999882 0.000000 0.000000 0.015357 Ang= 1.76 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -2561.35286977 A.U. after 20 cycles NFock= 20 Conv=0.47D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26961 LenP2D= 58993. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000019021 -0.000039307 -0.000000000 2 6 -0.000047763 -0.000046975 -0.000000000 3 1 0.000039974 0.000051718 0.000000000 4 6 0.000085897 0.000025468 -0.000000000 5 6 -0.000006212 -0.000027884 -0.000000000 6 7 0.000110024 0.000082043 0.000000000 7 8 -0.000164439 -0.000128604 -0.000000000 8 6 0.000018720 -0.000002805 -0.000000000 9 1 -0.000004976 -0.000000475 0.000000000 10 17 0.000037599 0.000000929 -0.000000000 11 6 -0.000100730 -0.000018406 0.000000000 12 6 -0.000002107 0.000029211 0.000000000 13 1 -0.000003177 -0.000008710 -0.000000000 14 17 0.000014786 -0.000063551 -0.000000000 15 7 -0.000062823 0.000079781 0.000000000 16 8 0.000089587 -0.000082950 -0.000000000 17 6 -0.000029824 0.000036634 0.000000000 18 6 0.000052129 -0.000029752 -0.000000000 19 1 -0.000044514 0.000046037 0.000000000 20 6 0.000100467 -0.000027582 -0.000000000 21 6 -0.000079300 0.000044472 0.000000000 22 1 0.000037822 0.000126704 0.000000000 23 17 -0.000013268 0.000015485 0.000000000 24 6 -0.000020535 -0.000062754 -0.000000000 25 6 0.000000632 0.000001247 0.000000000 26 1 0.000011054 0.000000024 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164439 RMS 0.000047511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260437 RMS 0.000050788 Search for a local minimum. Step number 21 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= 5.55D-06 DEPred=-2.71D-07 R=-2.05D+01 Trust test=-2.05D+01 RLast= 3.85D-02 DXMaxT set to 8.02D-02 ITU= -1 1 -1 1 -1 0 1 1 1 1 1 1 1 1 -1 0 0 1 0 1 ITU= 0 Eigenvalues --- 0.00070 0.00230 0.00230 0.00840 0.01162 Eigenvalues --- 0.01797 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.03116 Eigenvalues --- 0.04226 0.08860 0.12562 0.15457 0.16002 Eigenvalues --- 0.16009 0.16020 0.16093 0.19255 0.20368 Eigenvalues --- 0.22142 0.23496 0.23798 0.24188 0.24857 Eigenvalues --- 0.25063 0.25137 0.25378 0.25710 0.27328 Eigenvalues --- 0.31046 0.32868 0.32975 0.33661 0.35171 Eigenvalues --- 0.39901 0.41120 0.42109 0.43887 0.44638 Eigenvalues --- 0.45545 0.46274 0.48308 0.48913 0.49795 Eigenvalues --- 0.49954 0.51042 0.51687 0.52768 0.55075 Eigenvalues --- 0.62366 0.62377 0.62747 0.63147 0.72623 Eigenvalues --- 1.37308 1.67006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.62747035D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 21 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.19294 0.68458 0.00000 0.00000 0.00000 En-DIIS coefs: 0.12248 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02596537 RMS(Int)= 0.00010130 Iteration 2 RMS(Cart)= 0.00025558 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.28D-09 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27089 0.00003 0.00071 -0.00025 0.00046 3.27135 R2 2.03898 0.00007 -0.00006 -0.00027 -0.00033 2.03865 R3 2.62016 0.00004 0.00001 -0.00017 -0.00015 2.62001 R4 2.62034 0.00003 0.00025 -0.00017 0.00007 2.62041 R5 2.67478 -0.00003 -0.00076 0.00047 -0.00029 2.67448 R6 2.48093 -0.00003 0.00016 -0.00018 -0.00002 2.48091 R7 2.67474 -0.00001 0.00020 -0.00017 0.00002 2.67477 R8 2.60115 0.00001 0.00011 -0.00001 0.00009 2.60124 R9 2.22728 0.00011 -0.00029 0.00000 -0.00029 2.22698 R10 5.57582 -0.00004 -0.01718 -0.01522 -0.03240 5.54341 R11 2.04305 -0.00000 0.00043 -0.00031 0.00012 2.04317 R12 3.26979 -0.00004 0.00044 0.00005 0.00050 3.27028 R13 2.60104 0.00001 -0.00017 -0.00003 -0.00020 2.60084 R14 2.04302 -0.00001 0.00047 -0.00032 0.00016 2.04318 R15 3.27147 -0.00000 0.00038 -0.00010 0.00028 3.27175 R16 2.22603 0.00012 -0.00026 0.00004 -0.00022 2.22581 R17 2.47946 0.00002 0.00023 -0.00023 -0.00000 2.47946 R18 2.67580 0.00002 -0.00014 0.00002 -0.00013 2.67567 R19 2.67590 0.00003 -0.00039 0.00010 -0.00030 2.67560 R20 2.03884 0.00006 -0.00003 -0.00032 -0.00035 2.03850 R21 2.62006 -0.00000 0.00031 -0.00032 -0.00002 2.62004 R22 2.62032 0.00000 0.00002 -0.00006 -0.00004 2.62029 R23 2.60020 0.00014 -0.00002 -0.00017 -0.00019 2.60001 R24 2.04234 0.00004 0.00060 -0.00044 0.00016 2.04250 R25 3.27068 -0.00001 0.00054 -0.00011 0.00042 3.27111 R26 2.60120 -0.00001 0.00004 0.00005 0.00009 2.60129 R27 2.04310 -0.00001 0.00048 -0.00030 0.00018 2.04327 A1 2.10107 -0.00000 0.00003 0.00003 0.00006 2.10112 A2 2.10119 -0.00001 0.00001 0.00005 0.00007 2.10126 A3 2.08092 0.00002 -0.00004 -0.00008 -0.00012 2.08080 A4 2.11074 -0.00007 0.00123 -0.00060 0.00062 2.11136 A5 2.06078 0.00007 -0.00044 -0.00004 -0.00048 2.06030 A6 2.11166 0.00000 -0.00079 0.00065 -0.00014 2.11152 A7 2.05940 -0.00004 -0.00006 0.00030 0.00025 2.05965 A8 2.12535 0.00006 -0.00049 -0.00008 -0.00056 2.12478 A9 2.09844 -0.00003 0.00054 -0.00023 0.00031 2.09876 A10 1.81695 -0.00026 -0.00936 0.00399 -0.00537 1.81158 A11 2.11388 -0.00002 -0.00023 0.00022 -0.00002 2.11387 A12 2.10845 0.00001 0.00012 -0.00014 -0.00002 2.10843 A13 2.06085 0.00001 0.00011 -0.00008 0.00003 2.06089 A14 2.05721 0.00003 -0.00012 -0.00017 -0.00029 2.05692 A15 2.09837 -0.00004 0.00038 0.00004 0.00042 2.09879 A16 2.12760 0.00001 -0.00025 0.00013 -0.00013 2.12747 A17 2.11397 -0.00001 -0.00021 0.00009 -0.00012 2.11385 A18 2.10831 0.00001 0.00001 -0.00005 -0.00004 2.10826 A19 2.06091 -0.00000 0.00020 -0.00004 0.00016 2.06107 A20 2.11242 -0.00004 -0.00014 0.00033 0.00020 2.11262 A21 2.11216 -0.00000 0.00010 0.00014 0.00024 2.11239 A22 2.05861 0.00004 0.00003 -0.00047 -0.00043 2.05818 A23 2.10039 -0.00002 -0.00007 0.00036 0.00030 2.10068 A24 2.10309 -0.00001 -0.00007 0.00008 0.00001 2.10310 A25 2.07971 0.00003 0.00014 -0.00044 -0.00030 2.07941 A26 2.05790 -0.00009 -0.00028 0.00089 0.00061 2.05850 A27 2.12589 0.00013 0.00017 -0.00109 -0.00092 2.12496 A28 2.09940 -0.00004 0.00012 0.00020 0.00032 2.09972 A29 2.11489 -0.00003 -0.00025 0.00034 0.00009 2.11498 A30 2.10882 -0.00013 -0.00009 0.00199 0.00190 2.11072 A31 2.05948 0.00017 0.00034 -0.00233 -0.00199 2.05749 A32 2.29291 -0.00025 -0.01393 -0.01529 -0.02922 2.26369 A33 2.05725 0.00004 -0.00005 -0.00011 -0.00016 2.05709 A34 2.09935 -0.00002 0.00019 0.00013 0.00032 2.09967 A35 2.12659 -0.00002 -0.00014 -0.00002 -0.00016 2.12643 A36 2.11441 0.00002 -0.00023 0.00024 0.00001 2.11442 A37 2.10826 -0.00001 0.00002 -0.00009 -0.00007 2.10820 A38 2.06051 -0.00001 0.00021 -0.00015 0.00005 2.06056 A39 3.13929 -0.00014 0.00221 -0.00069 0.00152 3.14081 A40 3.14087 -0.00000 0.00014 -0.00056 -0.00042 3.14045 A41 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A42 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D26 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D30 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D42 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D43 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D49 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D52 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.087455 0.001800 NO RMS Displacement 0.026023 0.001200 NO Predicted change in Energy=-4.297858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.692292 1.683823 0.000000 2 6 0 1.617879 5.694803 0.000000 3 1 0 2.328278 6.506691 0.000000 4 6 0 -0.229879 3.582813 0.000000 5 6 0 1.163003 3.332048 0.000000 6 7 0 -1.094256 2.594679 0.000000 7 8 0 -1.869467 1.707076 0.000000 8 6 0 2.056170 4.379453 0.000000 9 1 0 3.112245 4.147733 0.000000 10 17 0 -2.367732 5.231038 0.000000 11 6 0 -0.663527 4.930173 0.000000 12 6 0 0.255745 5.954457 0.000000 13 1 0 -0.114087 6.970441 0.000000 14 17 0 2.207801 -2.225018 -0.000000 15 7 0 1.168725 -4.966716 -0.000000 16 8 0 2.019015 -5.781782 -0.000000 17 6 0 0.222578 -4.057685 -0.000000 18 6 0 -1.802554 -2.111980 -0.000000 19 1 0 -2.579389 -1.363529 0.000000 20 6 0 0.536508 -2.677021 -0.000000 21 6 0 -0.467853 -1.736665 -0.000000 22 1 0 -0.183934 -0.693776 -0.000000 23 17 0 -1.526271 -6.115207 -0.000000 24 6 0 -1.144309 -4.426880 -0.000000 25 6 0 -2.124728 -3.460628 -0.000000 26 1 0 -3.156755 -3.783163 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011670 0.000000 3 H 4.864620 1.078809 0.000000 4 C 2.702018 2.806192 3.885001 0.000000 5 C 1.731124 2.406143 3.381748 1.415276 0.000000 6 N 2.931639 4.119035 5.197844 1.312843 2.374644 7 O 3.561834 5.297504 6.376313 2.491312 3.440408 8 C 2.720079 1.386450 2.144571 2.420879 1.376519 9 H 2.843786 2.150943 2.485817 3.389532 2.113027 10 Cl 5.391338 4.012502 4.866189 2.699455 4.009021 11 C 4.011068 2.406132 3.381760 1.415425 2.426976 12 C 4.505772 1.386661 2.144843 2.420853 2.774914 13 H 5.586710 2.151036 2.486003 3.389607 3.856017 14 Cl 3.942689 7.941762 8.732540 6.298666 5.654431 15 N 6.671116 10.670976 11.531853 8.663171 8.298766 16 O 7.472751 11.483593 12.292364 9.630844 9.153942 17 C 5.926633 9.851796 10.772187 7.653883 7.449333 18 C 5.159658 8.523217 9.557472 5.907959 6.199353 19 H 5.247248 8.212010 9.274996 5.475992 6.004493 20 C 4.511408 8.441374 9.356869 6.306573 6.041639 21 C 4.045488 7.718614 8.704670 5.324799 5.324617 22 H 3.028729 6.637806 7.626134 4.276835 4.245173 23 Cl 8.437063 12.221376 13.197343 9.784285 9.822567 24 C 6.736988 10.491814 11.471784 8.061722 8.094730 25 C 6.405858 9.890855 10.916809 7.293868 7.546497 26 H 7.307612 10.612680 11.660475 7.926172 8.323854 6 7 8 9 10 6 N 0.000000 7 O 1.178470 0.000000 8 C 3.620857 4.748918 0.000000 9 H 4.484041 5.547455 1.081198 0.000000 10 Cl 2.927820 3.559013 4.505119 5.586027 0.000000 11 C 2.374881 3.441314 2.774895 3.855991 1.730559 12 C 3.620859 4.749397 2.392105 3.379918 2.721391 13 H 4.484198 5.548367 3.379827 4.286829 2.846830 14 Cl 5.842350 5.664404 6.606212 6.436612 8.748044 15 N 7.892767 7.332810 9.388207 9.319358 10.793549 16 O 8.936305 8.438204 10.161303 9.989515 11.854356 17 C 6.781445 6.132628 8.634082 8.699371 9.643136 18 C 4.759656 3.819642 7.551719 7.958596 7.364736 19 H 4.227650 3.151603 7.380396 7.922670 6.597963 20 C 5.518170 5.000902 7.218255 7.294634 8.424488 21 C 4.376405 3.718047 6.616464 6.887906 7.222079 22 H 3.412128 2.933447 5.545783 5.857047 6.314459 23 Cl 8.720593 7.829808 11.089264 11.262494 11.377404 24 C 7.021737 6.176672 9.369876 9.572995 9.735099 25 C 6.142362 5.174004 8.885200 9.236506 8.695062 26 H 6.703042 5.639134 9.685189 10.109376 9.048667 11 12 13 14 15 11 C 0.000000 12 C 1.376307 0.000000 13 H 2.112955 1.081203 0.000000 14 Cl 7.709817 8.409182 9.484073 0.000000 15 N 10.065066 10.959268 12.005887 2.931993 0.000000 16 O 11.042735 11.867958 12.929398 3.561770 1.177848 17 C 9.031433 10.012197 11.033264 2.701810 1.312071 18 C 7.133674 8.324903 9.238036 4.011948 4.120438 19 H 6.578846 7.847988 8.690959 4.864088 5.199165 20 C 7.701265 8.636043 9.669374 1.731337 2.375374 21 C 6.669709 7.725087 8.714291 2.719855 3.620996 22 H 5.644361 6.662756 7.664535 2.839912 4.481931 23 Cl 11.079023 12.200508 13.161628 5.392297 2.929511 24 C 9.369397 10.475320 11.443789 4.010591 2.375195 25 C 8.517080 9.711359 10.623083 4.505279 3.621482 26 H 9.063024 10.318256 11.175770 5.586258 4.484482 16 17 18 19 20 16 O 0.000000 17 C 2.489919 0.000000 18 C 5.298286 2.808367 0.000000 19 H 6.377011 3.887093 1.078727 0.000000 20 C 3.440548 1.415905 2.406342 3.381430 0.000000 21 C 4.748419 2.421534 1.386466 2.144251 1.375866 22 H 5.544438 3.388383 2.152031 2.487323 2.110047 23 Cl 3.560930 2.700346 4.012749 4.866981 4.009511 24 C 3.441275 1.415869 2.406667 3.382835 2.426345 25 C 4.749564 2.422050 1.386595 2.145819 2.774205 26 H 5.548250 3.390466 2.150980 2.487565 3.855353 21 22 23 24 25 21 C 0.000000 22 H 1.080847 0.000000 23 Cl 4.504651 5.585140 0.000000 24 C 2.773959 3.854658 1.730995 0.000000 25 C 2.391084 3.379668 2.721202 1.376541 0.000000 26 H 3.379105 4.287422 2.845507 2.112892 1.081254 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.223636 -2.084803 -0.000000 2 6 0 0.150777 -5.950352 0.000000 3 1 0 0.636129 -6.913816 0.000000 4 6 0 -1.111565 -3.444119 0.000000 5 6 0 0.299832 -3.548830 0.000000 6 7 0 -1.702048 -2.271563 0.000000 7 8 0 -2.231270 -1.218608 0.000000 8 6 0 0.903405 -4.785965 -0.000000 9 1 0 1.983895 -4.825081 -0.000000 10 17 0 -3.593056 -4.506786 0.000000 11 6 0 -1.867683 -4.640662 0.000000 12 6 0 -1.233061 -5.861921 0.000000 13 1 0 -1.844698 -6.753492 0.000000 14 17 0 2.698154 1.571779 -0.000000 15 7 0 2.376038 4.486024 -0.000000 16 8 0 3.402805 5.063150 -0.000000 17 6 0 1.233000 3.841823 -0.000000 18 6 0 -1.213562 2.462959 0.000000 19 1 0 -2.152576 1.932013 0.000000 20 6 0 1.192504 2.426497 -0.000000 21 6 0 -0.014723 1.766488 -0.000000 22 1 0 0.000000 0.685741 -0.000000 23 17 0 0.052847 6.270631 -0.000000 24 6 0 0.001465 4.540399 -0.000000 25 6 0 -1.189038 3.849338 0.000000 26 1 0 -2.107946 4.419177 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5284648 0.0834053 0.0720361 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1849.8688894703 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1849.8542459066 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26993 LenP2D= 59066. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.85D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999601 0.000000 0.000000 -0.028256 Ang= -3.24 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RwB97XD) = -2561.35287857 A.U. after 19 cycles NFock= 19 Conv=0.70D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26993 LenP2D= 59066. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000068138 0.000021605 0.000000000 2 6 -0.000147336 -0.000129464 -0.000000000 3 1 0.000120506 0.000147218 0.000000000 4 6 0.000116434 0.000058337 -0.000000000 5 6 0.000172503 -0.000175403 -0.000000000 6 7 0.000244821 0.000360695 0.000000000 7 8 -0.000297933 -0.000347203 -0.000000000 8 6 0.000054271 -0.000027781 -0.000000000 9 1 -0.000051347 0.000005604 0.000000000 10 17 0.000134189 0.000025675 -0.000000000 11 6 -0.000378675 -0.000021015 0.000000000 12 6 0.000082328 0.000094153 0.000000000 13 1 -0.000003739 -0.000067599 -0.000000000 14 17 -0.000032944 -0.000116381 -0.000000000 15 7 -0.000224661 0.000268009 0.000000000 16 8 0.000244972 -0.000253244 -0.000000000 17 6 0.000056889 0.000053230 0.000000000 18 6 0.000119014 -0.000067743 -0.000000000 19 1 -0.000115908 0.000138019 0.000000000 20 6 0.000244541 -0.000030655 -0.000000000 21 6 0.000048724 0.000070375 0.000000000 22 1 -0.000205674 0.000120954 0.000000000 23 17 0.000011502 0.000091167 0.000000000 24 6 -0.000140941 -0.000218671 -0.000000000 25 6 -0.000052031 -0.000003507 0.000000000 26 1 0.000068634 0.000003629 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378675 RMS 0.000127735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425953 RMS 0.000096497 Search for a local minimum. Step number 22 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -8.80D-06 DEPred=-4.30D-06 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 1.3482D-01 1.3240D-01 Trust test= 2.05D+00 RLast= 4.41D-02 DXMaxT set to 1.32D-01 ITU= 1 -1 1 -1 1 -1 0 1 1 1 1 1 1 1 1 -1 0 0 1 0 ITU= 1 0 Eigenvalues --- 0.00122 0.00230 0.00230 0.01012 0.01162 Eigenvalues --- 0.01797 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02335 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.03561 Eigenvalues --- 0.04227 0.08896 0.14994 0.15434 0.16002 Eigenvalues --- 0.16011 0.16061 0.16163 0.19613 0.19717 Eigenvalues --- 0.22117 0.23063 0.23703 0.23873 0.24793 Eigenvalues --- 0.25042 0.25079 0.25308 0.25800 0.27499 Eigenvalues --- 0.31368 0.32671 0.32886 0.33330 0.34410 Eigenvalues --- 0.38847 0.40424 0.42035 0.43766 0.44689 Eigenvalues --- 0.45646 0.46309 0.48156 0.49081 0.49621 Eigenvalues --- 0.49977 0.51113 0.51649 0.52915 0.55375 Eigenvalues --- 0.62367 0.62373 0.62744 0.62940 0.66335 Eigenvalues --- 1.33638 1.37621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.69728838D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84464 0.08239 -1.09470 0.42054 0.74714 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00937379 RMS(Int)= 0.00001235 Iteration 2 RMS(Cart)= 0.00008912 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 6.64D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27135 -0.00004 0.00054 -0.00055 -0.00001 3.27134 R2 2.03865 0.00019 -0.00007 0.00030 0.00022 2.03888 R3 2.62001 0.00006 0.00002 -0.00006 -0.00004 2.61997 R4 2.62041 0.00003 0.00021 -0.00011 0.00010 2.62051 R5 2.67448 0.00007 -0.00039 0.00003 -0.00037 2.67412 R6 2.48091 -0.00004 -0.00022 0.00041 0.00019 2.48110 R7 2.67477 0.00005 0.00074 -0.00048 0.00026 2.67502 R8 2.60124 -0.00002 -0.00004 0.00014 0.00010 2.60134 R9 2.22698 0.00040 -0.00030 0.00055 0.00025 2.22723 R10 5.54341 -0.00003 0.01638 0.00014 0.01652 5.55993 R11 2.04317 -0.00005 0.00031 -0.00029 0.00001 2.04318 R12 3.27028 -0.00013 0.00024 -0.00056 -0.00032 3.26996 R13 2.60084 0.00007 -0.00023 0.00030 0.00008 2.60092 R14 2.04318 -0.00006 0.00032 -0.00030 0.00002 2.04320 R15 3.27175 -0.00006 0.00030 -0.00032 -0.00002 3.27173 R16 2.22581 0.00035 -0.00033 0.00049 0.00016 2.22597 R17 2.47946 0.00001 -0.00014 0.00030 0.00015 2.47961 R18 2.67567 0.00002 0.00025 -0.00036 -0.00011 2.67556 R19 2.67560 0.00012 0.00006 -0.00005 0.00001 2.67561 R20 2.03850 0.00018 -0.00003 0.00023 0.00021 2.03870 R21 2.62004 -0.00000 0.00029 -0.00017 0.00012 2.62016 R22 2.62029 0.00004 0.00003 -0.00000 0.00003 2.62031 R23 2.60001 0.00025 -0.00012 0.00037 0.00025 2.60026 R24 2.04250 0.00000 0.00041 -0.00020 0.00021 2.04271 R25 3.27111 -0.00009 0.00029 -0.00036 -0.00007 3.27103 R26 2.60129 0.00001 -0.00003 0.00005 0.00002 2.60130 R27 2.04327 -0.00007 0.00032 -0.00032 0.00001 2.04328 A1 2.10112 -0.00002 0.00019 -0.00023 -0.00004 2.10109 A2 2.10126 -0.00003 0.00009 -0.00013 -0.00004 2.10122 A3 2.08080 0.00005 -0.00028 0.00036 0.00008 2.08088 A4 2.11136 -0.00019 0.00150 -0.00073 0.00078 2.11214 A5 2.06030 0.00014 -0.00069 0.00085 0.00017 2.06047 A6 2.11152 0.00006 -0.00082 -0.00013 -0.00094 2.11058 A7 2.05965 -0.00007 -0.00042 0.00053 0.00011 2.05975 A8 2.12478 0.00012 -0.00023 0.00004 -0.00019 2.12459 A9 2.09876 -0.00006 0.00065 -0.00056 0.00008 2.09884 A10 1.81158 -0.00043 -0.01204 -0.00046 -0.01250 1.79908 A11 2.11387 -0.00002 -0.00006 -0.00007 -0.00013 2.11374 A12 2.10843 0.00002 0.00027 -0.00021 0.00006 2.10849 A13 2.06089 0.00001 -0.00021 0.00028 0.00006 2.06095 A14 2.05692 0.00015 0.00002 0.00040 0.00042 2.05734 A15 2.09879 -0.00014 0.00022 -0.00046 -0.00024 2.09855 A16 2.12747 -0.00001 -0.00024 0.00006 -0.00018 2.12729 A17 2.11385 0.00003 0.00016 -0.00012 0.00004 2.11389 A18 2.10826 0.00001 0.00011 -0.00011 0.00000 2.10827 A19 2.06107 -0.00004 -0.00026 0.00022 -0.00004 2.06103 A20 2.11262 -0.00005 0.00003 -0.00030 -0.00026 2.11235 A21 2.11239 -0.00001 0.00017 -0.00022 -0.00005 2.11235 A22 2.05818 0.00006 -0.00021 0.00052 0.00031 2.05849 A23 2.10068 -0.00004 0.00005 -0.00022 -0.00017 2.10052 A24 2.10310 0.00000 0.00002 -0.00007 -0.00005 2.10305 A25 2.07941 0.00004 -0.00008 0.00029 0.00022 2.07962 A26 2.05850 -0.00014 -0.00045 0.00003 -0.00043 2.05808 A27 2.12496 0.00020 0.00034 0.00021 0.00055 2.12551 A28 2.09972 -0.00006 0.00012 -0.00024 -0.00012 2.09960 A29 2.11498 -0.00003 -0.00001 -0.00019 -0.00019 2.11478 A30 2.11072 -0.00018 -0.00025 -0.00033 -0.00058 2.11014 A31 2.05749 0.00021 0.00026 0.00052 0.00077 2.05827 A32 2.26369 0.00012 -0.00716 -0.00032 -0.00748 2.25621 A33 2.05709 0.00004 -0.00020 0.00032 0.00012 2.05722 A34 2.09967 -0.00005 0.00016 -0.00032 -0.00016 2.09950 A35 2.12643 0.00001 0.00004 0.00000 0.00004 2.12646 A36 2.11442 0.00003 0.00001 -0.00006 -0.00005 2.11437 A37 2.10820 0.00000 0.00017 -0.00017 -0.00000 2.10819 A38 2.06056 -0.00004 -0.00018 0.00024 0.00006 2.06062 A39 3.14081 -0.00041 0.00198 -0.00112 0.00087 3.14168 A40 3.14045 0.00003 0.00017 0.00021 0.00038 3.14083 A41 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A42 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D42 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.032906 0.001800 NO RMS Displacement 0.009455 0.001200 NO Predicted change in Energy=-7.304454D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.678506 1.671710 0.000000 2 6 0 1.618582 5.682800 0.000000 3 1 0 2.332005 6.492191 0.000000 4 6 0 -0.236728 3.577585 0.000000 5 6 0 1.155042 3.321789 0.000000 6 7 0 -1.105524 2.593200 0.000000 7 8 0 -1.885497 1.709603 0.000000 8 6 0 2.052134 4.365902 0.000000 9 1 0 3.107361 4.130320 0.000000 10 17 0 -2.368589 5.234038 0.000000 11 6 0 -0.665735 4.926572 0.000000 12 6 0 0.257361 5.947466 0.000000 13 1 0 -0.108743 6.964812 0.000000 14 17 0 2.213650 -2.221192 -0.000000 15 7 0 1.171537 -4.960721 -0.000000 16 8 0 2.020851 -5.776927 -0.000000 17 6 0 0.226143 -4.050791 -0.000000 18 6 0 -1.796908 -2.103269 -0.000000 19 1 0 -2.573065 -1.353959 0.000000 20 6 0 0.541654 -2.670547 -0.000000 21 6 0 -0.461830 -1.729062 -0.000000 22 1 0 -0.177609 -0.686141 -0.000000 23 17 0 -1.524647 -6.106752 -0.000000 24 6 0 -1.141059 -4.418834 -0.000000 25 6 0 -2.120511 -3.451589 -0.000000 26 1 0 -3.152884 -3.773028 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011538 0.000000 3 H 4.864576 1.078928 0.000000 4 C 2.701939 2.806084 3.885012 0.000000 5 C 1.731120 2.406085 3.381817 1.415081 0.000000 6 N 2.932569 4.119028 5.197955 1.312944 2.375079 7 O 3.564204 5.297629 6.376557 2.491545 3.441515 8 C 2.719976 1.386430 2.144628 2.420813 1.376571 9 H 2.843658 2.150967 2.485883 3.389461 2.113119 10 Cl 5.391582 4.012346 4.866059 2.699754 4.009073 11 C 4.011183 2.406239 3.381954 1.415561 2.427047 12 C 4.505745 1.386712 2.144965 2.420839 2.774889 13 H 5.586697 2.151094 2.486085 3.389644 3.856003 14 Cl 3.929512 7.926361 8.714187 6.295249 5.643163 15 N 6.651779 10.652906 11.511554 8.653663 8.282527 16 O 7.456500 11.466785 12.273063 9.623074 9.139817 17 C 5.903929 9.832685 10.751238 7.642406 7.430868 18 C 5.131176 8.502262 9.535715 5.891202 6.176186 19 H 5.218288 8.190598 9.253204 5.456977 5.980084 20 C 4.488611 8.422481 9.336012 6.296430 6.023648 21 C 4.018244 7.698300 8.683002 5.311419 5.303336 22 H 3.000770 6.617380 7.604381 4.264136 4.223679 23 Cl 8.412173 12.201370 13.176006 9.769601 9.801945 24 C 6.711533 10.471802 11.450443 8.047393 8.073991 25 C 6.378144 9.870050 10.895121 7.277219 7.523822 26 H 7.279252 10.591487 11.638674 7.907938 8.300281 6 7 8 9 10 6 N 0.000000 7 O 1.178601 0.000000 8 C 3.621226 4.749828 0.000000 9 H 4.484544 5.548739 1.081204 0.000000 10 Cl 2.927347 3.557389 4.505158 5.586074 0.000000 11 C 2.374455 3.440451 2.775097 3.856199 1.730389 12 C 3.620574 4.748823 2.392186 3.380018 2.721138 13 H 4.483811 5.547438 3.379899 4.286918 2.846486 14 Cl 5.847673 5.679275 6.589074 6.414080 8.750849 15 N 7.889659 7.337485 9.368103 9.294861 10.791923 16 O 8.934945 8.444388 10.142877 9.966646 11.853629 17 C 6.776131 6.135240 8.612489 8.673638 9.640575 18 C 4.747087 3.813902 7.527636 7.931550 7.359545 19 H 4.211144 3.139771 7.355901 7.895857 6.591169 20 C 5.515453 5.007672 7.196747 7.268744 8.423300 21 C 4.369930 3.721726 6.593073 6.860866 7.219452 22 H 3.408094 2.942189 5.522218 5.830036 6.312600 23 Cl 8.710041 7.824680 11.066609 11.236242 11.372148 24 C 7.012124 6.173486 9.347089 9.546575 9.730610 25 C 6.129410 5.166540 8.861385 9.209559 8.689169 26 H 6.687342 5.627212 9.660974 10.082340 9.041149 11 12 13 14 15 11 C 0.000000 12 C 1.376347 0.000000 13 H 2.112975 1.081214 0.000000 14 Cl 7.705932 8.399645 9.475028 0.000000 15 N 10.056546 10.946427 11.994059 2.931044 0.000000 16 O 11.035516 11.856276 12.918477 3.560958 1.177933 17 C 9.021557 9.998305 11.020692 2.701410 1.312152 18 C 7.120268 8.308692 9.223882 4.012291 4.120278 19 H 6.563762 7.830844 8.676107 4.864641 5.199113 20 C 7.692464 8.622701 9.657285 1.731326 2.375216 21 C 6.658756 7.710143 8.701041 2.720365 3.620982 22 H 5.633898 6.647852 7.651263 2.841566 4.482435 23 Cl 11.066705 12.185225 13.148025 5.391886 2.929640 24 C 9.357486 10.460198 11.430357 4.010449 2.375235 25 C 8.503525 9.695179 10.608893 4.505422 3.621472 26 H 9.048146 10.301348 11.161004 5.586402 4.484555 16 17 18 19 20 16 O 0.000000 17 C 2.490085 0.000000 18 C 5.298211 2.808126 0.000000 19 H 6.377046 3.886961 1.078836 0.000000 20 C 3.440584 1.415846 2.406382 3.381550 0.000000 21 C 4.748569 2.421514 1.386530 2.144299 1.375999 22 H 5.545207 3.388788 2.151832 2.486804 2.110736 23 Cl 3.560806 2.700414 4.012729 4.867055 4.009626 24 C 3.441234 1.415873 2.406653 3.382913 2.426526 25 C 4.749535 2.421947 1.386609 2.145893 2.774374 26 H 5.548256 3.390424 2.150992 2.487587 3.855526 21 22 23 24 25 21 C 0.000000 22 H 1.080956 0.000000 23 Cl 4.504858 5.585475 0.000000 24 C 2.774207 3.855027 1.730955 0.000000 25 C 2.391301 3.379729 2.721203 1.376550 0.000000 26 H 3.379286 4.287323 2.845597 2.112938 1.081257 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.231663 -2.059293 -0.000000 2 6 0 0.204707 -5.937152 -0.000000 3 1 0 0.701513 -6.894894 -0.000000 4 6 0 -1.087196 -3.446149 -0.000000 5 6 0 0.325150 -3.534084 -0.000000 6 7 0 -1.692509 -2.281067 -0.000000 7 8 0 -2.235972 -1.235242 -0.000000 8 6 0 0.943496 -4.763961 -0.000000 9 1 0 2.024381 -4.790224 -0.000000 10 17 0 -3.556025 -4.538647 -0.000000 11 6 0 -1.829325 -4.651577 -0.000000 12 6 0 -1.180138 -5.865203 -0.000000 13 1 0 -1.781124 -6.764002 -0.000000 14 17 0 2.691224 1.589097 0.000000 15 7 0 2.341650 4.499220 0.000000 16 8 0 3.362958 5.086124 0.000000 17 6 0 1.204469 3.844574 0.000000 18 6 0 -1.229074 2.443345 0.000000 19 1 0 -2.163234 1.903686 0.000000 20 6 0 1.177265 2.428989 0.000000 21 6 0 -0.023907 1.757752 0.000000 22 1 0 0.000000 0.677061 0.000000 23 17 0 0.002096 6.262535 0.000000 24 6 0 -0.033360 4.531943 0.000000 25 6 0 -1.217434 3.829905 0.000000 26 1 0 -2.141604 4.391179 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5286864 0.0836218 0.0722017 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1850.8991125250 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1850.8844459997 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27010 LenP2D= 59121. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.84D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 -0.000000 -0.003956 Ang= -0.45 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RwB97XD) = -2561.35288092 A.U. after 23 cycles NFock= 23 Conv=0.44D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27010 LenP2D= 59121. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000027913 0.000074814 0.000000000 2 6 -0.000094643 -0.000067808 0.000000000 3 1 0.000068863 0.000086850 0.000000000 4 6 -0.000140400 0.000114223 0.000000000 5 6 0.000230471 -0.000181426 -0.000000000 6 7 0.000192078 0.000199955 0.000000000 7 8 -0.000128034 -0.000211164 -0.000000000 8 6 0.000018701 -0.000020463 -0.000000000 9 1 -0.000059088 0.000007333 0.000000000 10 17 0.000086777 0.000003474 -0.000000000 11 6 -0.000192712 0.000016416 0.000000000 12 6 0.000073903 0.000062949 0.000000000 13 1 0.000001775 -0.000071566 -0.000000000 14 17 -0.000051573 -0.000053637 -0.000000000 15 7 -0.000183883 0.000168807 0.000000000 16 8 0.000155667 -0.000154132 -0.000000000 17 6 0.000101072 -0.000021800 -0.000000000 18 6 0.000096822 -0.000013003 -0.000000000 19 1 -0.000066938 0.000072318 0.000000000 20 6 0.000150592 0.000050938 -0.000000000 21 6 0.000030432 0.000034833 0.000000000 22 1 -0.000176512 -0.000003064 0.000000000 23 17 0.000012318 0.000079303 0.000000000 24 6 -0.000137537 -0.000176002 -0.000000000 25 6 -0.000031934 -0.000000656 0.000000000 26 1 0.000071696 0.000002508 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230471 RMS 0.000089122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272286 RMS 0.000051122 Search for a local minimum. Step number 23 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -2.34D-06 DEPred=-7.30D-07 R= 3.20D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 2.2267D-01 6.6423D-02 Trust test= 3.20D+00 RLast= 2.21D-02 DXMaxT set to 1.32D-01 ITU= 1 1 -1 1 -1 1 -1 0 1 1 1 1 1 1 1 1 -1 0 0 1 ITU= 0 1 0 Eigenvalues --- 0.00128 0.00230 0.00230 0.01162 0.01310 Eigenvalues --- 0.01796 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.03888 Eigenvalues --- 0.04226 0.08923 0.13900 0.15294 0.15952 Eigenvalues --- 0.16003 0.16014 0.16102 0.17421 0.19804 Eigenvalues --- 0.21662 0.22329 0.23637 0.23849 0.24813 Eigenvalues --- 0.25066 0.25116 0.25336 0.25897 0.26809 Eigenvalues --- 0.31012 0.31655 0.32884 0.33147 0.33977 Eigenvalues --- 0.37912 0.40141 0.42243 0.43753 0.44734 Eigenvalues --- 0.45632 0.46441 0.48124 0.48989 0.49613 Eigenvalues --- 0.49993 0.51124 0.51571 0.52949 0.54591 Eigenvalues --- 0.60231 0.62367 0.62387 0.62748 0.63355 Eigenvalues --- 1.22272 1.37338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.47679691D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76026 -0.21503 0.15506 0.86835 -0.29561 RFO-DIIS coefs: -0.27303 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01414175 RMS(Int)= 0.00003697 Iteration 2 RMS(Cart)= 0.00010017 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 6.90D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27134 -0.00008 -0.00039 -0.00017 -0.00056 3.27078 R2 2.03888 0.00011 0.00018 0.00006 0.00023 2.03911 R3 2.61997 0.00002 0.00009 0.00000 0.00009 2.62007 R4 2.62051 -0.00002 -0.00011 -0.00005 -0.00016 2.62034 R5 2.67412 0.00017 0.00024 0.00032 0.00056 2.67468 R6 2.48110 -0.00000 0.00015 -0.00012 0.00003 2.48114 R7 2.67502 0.00002 -0.00042 0.00027 -0.00015 2.67487 R8 2.60134 -0.00003 -0.00002 -0.00008 -0.00011 2.60124 R9 2.22723 0.00027 0.00022 0.00006 0.00028 2.22752 R10 5.55993 -0.00001 0.00078 -0.00007 0.00071 5.56064 R11 2.04318 -0.00006 -0.00012 -0.00007 -0.00019 2.04299 R12 3.26996 -0.00008 -0.00024 -0.00015 -0.00039 3.26957 R13 2.60092 0.00003 0.00019 -0.00002 0.00016 2.60108 R14 2.04320 -0.00007 -0.00014 -0.00008 -0.00023 2.04297 R15 3.27173 -0.00006 -0.00022 -0.00009 -0.00031 3.27142 R16 2.22597 0.00022 0.00021 0.00002 0.00023 2.22620 R17 2.47961 -0.00003 0.00012 -0.00018 -0.00006 2.47955 R18 2.67556 0.00007 -0.00009 0.00029 0.00020 2.67577 R19 2.67561 0.00010 0.00003 0.00025 0.00028 2.67589 R20 2.03870 0.00010 0.00017 0.00005 0.00023 2.03893 R21 2.62016 -0.00004 -0.00009 -0.00005 -0.00014 2.62002 R22 2.62031 0.00003 0.00001 0.00003 0.00004 2.62035 R23 2.60026 0.00011 0.00011 0.00002 0.00013 2.60039 R24 2.04271 -0.00003 -0.00020 -0.00008 -0.00028 2.04243 R25 3.27103 -0.00008 -0.00025 -0.00018 -0.00043 3.27060 R26 2.60130 -0.00001 -0.00003 0.00000 -0.00002 2.60128 R27 2.04328 -0.00007 -0.00015 -0.00007 -0.00023 2.04305 A1 2.10109 -0.00000 -0.00013 0.00011 -0.00001 2.10107 A2 2.10122 -0.00002 -0.00008 -0.00002 -0.00010 2.10112 A3 2.08088 0.00002 0.00020 -0.00009 0.00011 2.08099 A4 2.11214 -0.00008 -0.00100 -0.00004 -0.00104 2.11110 A5 2.06047 0.00004 0.00052 -0.00010 0.00042 2.06089 A6 2.11058 0.00004 0.00048 0.00014 0.00062 2.11120 A7 2.05975 0.00002 0.00004 -0.00018 -0.00014 2.05961 A8 2.12459 0.00003 0.00037 0.00017 0.00053 2.12513 A9 2.09884 -0.00005 -0.00041 0.00002 -0.00039 2.09845 A10 1.79908 0.00005 0.00993 -0.00013 0.00980 1.80888 A11 2.11374 0.00001 -0.00000 0.00007 0.00007 2.11381 A12 2.10849 -0.00000 -0.00012 0.00007 -0.00005 2.10845 A13 2.06095 -0.00001 0.00012 -0.00015 -0.00003 2.06092 A14 2.05734 0.00006 0.00005 0.00020 0.00025 2.05759 A15 2.09855 -0.00006 -0.00023 -0.00013 -0.00036 2.09820 A16 2.12729 -0.00000 0.00017 -0.00007 0.00011 2.12740 A17 2.11389 0.00003 -0.00008 0.00023 0.00014 2.11403 A18 2.10827 0.00001 -0.00004 0.00008 0.00004 2.10831 A19 2.06103 -0.00004 0.00012 -0.00030 -0.00018 2.06085 A20 2.11235 0.00001 -0.00012 0.00017 0.00005 2.11240 A21 2.11235 -0.00002 -0.00020 -0.00005 -0.00025 2.11210 A22 2.05849 0.00001 0.00033 -0.00013 0.00020 2.05869 A23 2.10052 -0.00001 -0.00019 0.00007 -0.00012 2.10039 A24 2.10305 -0.00000 -0.00003 0.00004 0.00002 2.10307 A25 2.07962 0.00002 0.00022 -0.00012 0.00011 2.07973 A26 2.05808 -0.00005 -0.00009 -0.00006 -0.00015 2.05793 A27 2.12551 0.00008 0.00029 0.00006 0.00034 2.12585 A28 2.09960 -0.00003 -0.00020 0.00000 -0.00020 2.09940 A29 2.11478 -0.00000 -0.00008 0.00012 0.00004 2.11482 A30 2.11014 -0.00009 -0.00091 -0.00014 -0.00105 2.10908 A31 2.05827 0.00009 0.00099 0.00002 0.00101 2.05928 A32 2.25621 0.00012 0.01915 0.00005 0.01920 2.27541 A33 2.05722 0.00003 0.00017 -0.00002 0.00015 2.05737 A34 2.09950 -0.00004 -0.00019 -0.00005 -0.00025 2.09926 A35 2.12646 0.00001 0.00003 0.00007 0.00010 2.12656 A36 2.11437 0.00004 -0.00007 0.00017 0.00010 2.11447 A37 2.10819 -0.00000 -0.00005 0.00010 0.00005 2.10824 A38 2.06062 -0.00004 0.00012 -0.00027 -0.00015 2.06047 A39 3.14168 -0.00002 -0.00132 -0.00007 -0.00139 3.14029 A40 3.14083 0.00001 0.00011 0.00012 0.00024 3.14106 A41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.053084 0.001800 NO RMS Displacement 0.014112 0.001200 NO Predicted change in Energy=-4.753073D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.674559 1.676448 0.000000 2 6 0 1.626563 5.687718 0.000000 3 1 0 2.342337 6.495193 0.000000 4 6 0 -0.234704 3.588119 0.000000 5 6 0 1.156556 3.327940 0.000000 6 7 0 -1.105545 2.605519 0.000000 7 8 0 -1.886217 1.722340 0.000000 8 6 0 2.056450 4.369567 0.000000 9 1 0 3.110926 4.131109 0.000000 10 17 0 -2.361799 5.250608 0.000000 11 6 0 -0.660059 4.938177 0.000000 12 6 0 0.266200 5.956319 0.000000 13 1 0 -0.096948 6.974596 0.000000 14 17 0 2.200864 -2.208846 -0.000000 15 7 0 1.179364 -4.955975 -0.000000 16 8 0 2.034641 -5.766105 -0.000000 17 6 0 0.227228 -4.053145 -0.000000 18 6 0 -1.810479 -2.121115 -0.000000 19 1 0 -2.592357 -1.377601 0.000000 20 6 0 0.532383 -2.670463 -0.000000 21 6 0 -0.478383 -1.736697 -0.000000 22 1 0 -0.203309 -0.691477 -0.000000 23 17 0 -1.508001 -6.122308 -0.000000 24 6 0 -1.137238 -4.431760 -0.000000 25 6 0 -2.123876 -3.471863 -0.000000 26 1 0 -3.153656 -3.801119 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011557 0.000000 3 H 4.864796 1.079050 0.000000 4 C 2.701809 2.805821 3.884871 0.000000 5 C 1.730824 2.406129 3.381947 1.415379 0.000000 6 N 2.931237 4.118782 5.197832 1.312961 2.374657 7 O 3.561071 5.297532 6.376582 2.491711 3.440410 8 C 2.720061 1.386479 2.144766 2.420753 1.376515 9 H 2.844031 2.150899 2.485885 3.389407 2.112970 10 Cl 5.391364 4.012243 4.865993 2.699705 4.009424 11 C 4.011149 2.406335 3.382111 1.415480 2.427540 12 C 4.505638 1.386627 2.144931 2.420594 2.775087 13 H 5.586467 2.150941 2.485947 3.389278 3.856083 14 Cl 3.920778 7.917420 8.705189 6.287829 5.634410 15 N 6.650883 10.653083 11.510072 8.660319 8.283946 16 O 7.451258 11.461089 12.265158 9.625561 9.136338 17 C 5.909568 9.840860 10.758305 7.655213 7.439359 18 C 5.154315 8.531771 9.564865 5.922703 6.204474 19 H 5.247264 8.229096 9.291507 5.496990 6.016350 20 C 4.494463 8.429497 9.342654 6.305416 6.030790 21 C 4.035432 7.717041 8.701751 5.330388 5.321990 22 H 3.022160 6.636457 7.624208 4.279711 4.243224 23 Cl 8.423140 12.218928 13.191909 9.793553 9.818710 24 C 6.724314 10.490111 11.467596 8.070503 8.091628 25 C 6.397906 9.897662 10.921962 7.308373 7.549739 26 H 7.301739 10.624900 11.671331 7.944880 8.330751 6 7 8 9 10 6 N 0.000000 7 O 1.178751 0.000000 8 C 3.620784 4.748940 0.000000 9 H 4.483978 5.547397 1.081103 0.000000 10 Cl 2.928254 3.560176 4.505236 5.586054 0.000000 11 C 2.374816 3.441667 2.775380 3.856383 1.730183 12 C 3.620710 4.749682 2.392232 3.379920 2.721104 13 H 4.483983 5.548665 3.379837 4.286709 2.846346 14 Cl 5.840415 5.670842 6.579998 6.404939 8.744218 15 N 7.899177 7.348311 9.366696 9.290103 10.803433 16 O 8.941189 8.452806 10.135695 9.955562 11.861562 17 C 6.790735 6.150030 8.619055 8.677426 9.657271 18 C 4.778912 3.844201 7.555268 7.956791 7.392311 19 H 4.251571 3.179350 7.391978 7.929270 6.632218 20 C 5.524382 5.014613 7.203110 7.273944 8.433248 21 C 4.387274 3.734559 6.611492 6.878538 7.236691 22 H 3.418218 2.942566 5.542623 5.851623 6.321982 23 Cl 8.737102 7.853760 11.080828 11.245757 11.404920 24 C 7.037351 6.199510 9.362852 9.558746 9.759499 25 C 6.162108 5.199637 8.886121 9.230836 8.725716 26 H 6.726052 5.667010 9.690475 10.107682 9.086298 11 12 13 14 15 11 C 0.000000 12 C 1.376433 0.000000 13 H 2.112841 1.081094 0.000000 14 Cl 7.698364 8.391236 9.466549 0.000000 15 N 10.063683 10.950435 11.998645 2.930901 0.000000 16 O 11.038254 11.855066 12.917783 3.561140 1.178053 17 C 9.034995 10.009539 11.032504 2.701236 1.312122 18 C 7.152417 8.340116 9.255709 4.012302 4.120144 19 H 6.604758 7.871323 8.717010 4.864765 5.199100 20 C 7.701514 8.630888 9.665569 1.731160 2.375320 21 C 6.677346 7.728965 8.719640 2.720530 3.621032 22 H 5.648152 6.664355 7.666811 2.842965 4.483048 23 Cl 11.092941 12.208236 13.172698 5.391741 2.929550 24 C 9.382080 10.482453 11.453697 4.010520 2.375172 25 C 8.536482 9.726411 10.641285 4.505395 3.621323 26 H 9.088087 10.339391 11.200870 5.586252 4.484278 16 17 18 19 20 16 O 0.000000 17 C 2.490175 0.000000 18 C 5.298197 2.808022 0.000000 19 H 6.377153 3.886978 1.078956 0.000000 20 C 3.440897 1.415955 2.406405 3.381641 0.000000 21 C 4.748833 2.421532 1.386455 2.144257 1.376070 22 H 5.546193 3.389125 2.151014 2.485623 2.111310 23 Cl 3.560505 2.700455 4.012610 4.867040 4.009789 24 C 3.441117 1.416021 2.406727 3.383085 2.426891 25 C 4.749400 2.421895 1.386628 2.146022 2.774519 26 H 5.547935 3.390264 2.150939 2.487669 3.855550 21 22 23 24 25 21 C 0.000000 22 H 1.080810 0.000000 23 Cl 4.504853 5.585351 0.000000 24 C 2.774429 3.855119 1.730728 0.000000 25 C 2.391328 3.379219 2.721059 1.376538 0.000000 26 H 3.379190 4.286539 2.845364 2.112735 1.081136 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.153580 -2.101529 -0.000000 2 6 0 0.003365 -5.944652 -0.000000 3 1 0 0.469240 -6.917951 -0.000000 4 6 0 -1.208111 -3.413851 -0.000000 5 6 0 0.201024 -3.546656 -0.000000 6 7 0 -1.774862 -2.229512 -0.000000 7 8 0 -2.282292 -1.165571 -0.000000 8 6 0 0.779459 -4.795738 -0.000000 9 1 0 1.858840 -4.856728 -0.000000 10 17 0 -3.710634 -4.426659 -0.000000 11 6 0 -1.988629 -4.594687 -0.000000 12 6 0 -1.378384 -5.828449 -0.000000 13 1 0 -2.007779 -6.707441 -0.000000 14 17 0 2.728955 1.488832 0.000000 15 7 0 2.503038 4.411013 0.000000 16 8 0 3.548262 4.954443 0.000000 17 6 0 1.339182 3.805123 0.000000 18 6 0 -1.151596 2.508583 0.000000 19 1 0 -2.107921 2.008994 0.000000 20 6 0 1.251977 2.391857 0.000000 21 6 0 0.023240 1.772363 0.000000 22 1 0 0.000000 0.691803 0.000000 23 17 0 0.240498 6.271975 0.000000 24 6 0 0.131630 4.544674 0.000000 25 6 0 -1.081104 3.893418 0.000000 26 1 0 -1.980483 4.493396 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5301412 0.0833399 0.0720184 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1850.0245126764 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1850.0098772642 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26994 LenP2D= 59066. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.85D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999845 0.000000 0.000000 0.017611 Ang= 2.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -2561.35287761 A.U. after 23 cycles NFock= 23 Conv=0.49D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26994 LenP2D= 59066. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000001842 -0.000012974 -0.000000000 2 6 -0.000024574 0.000007674 0.000000000 3 1 0.000011730 0.000018654 0.000000000 4 6 -0.000022476 0.000001211 0.000000000 5 6 0.000024320 -0.000004429 -0.000000000 6 7 0.000013810 -0.000001615 -0.000000000 7 8 -0.000001605 0.000012761 0.000000000 8 6 -0.000016789 -0.000004361 0.000000000 9 1 0.000014651 -0.000008244 -0.000000000 10 17 -0.000004070 -0.000001081 0.000000000 11 6 -0.000008255 -0.000004522 0.000000000 12 6 0.000015300 -0.000005219 -0.000000000 13 1 -0.000009796 0.000010208 0.000000000 14 17 0.000004641 -0.000021228 -0.000000000 15 7 0.000006128 -0.000009540 -0.000000000 16 8 -0.000007888 0.000011514 0.000000000 17 6 0.000002209 0.000001029 -0.000000000 18 6 0.000031981 -0.000007730 -0.000000000 19 1 -0.000018382 0.000018941 0.000000000 20 6 0.000009370 0.000012251 0.000000000 21 6 0.000019436 -0.000014729 -0.000000000 22 1 -0.000015541 0.000011925 0.000000000 23 17 -0.000008355 0.000014847 0.000000000 24 6 -0.000031824 -0.000017098 0.000000000 25 6 0.000029678 -0.000000299 -0.000000000 26 1 -0.000011858 -0.000007947 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031981 RMS 0.000011561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147038 RMS 0.000026862 Search for a local minimum. Step number 24 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= 3.30D-06 DEPred=-4.75D-07 R=-6.94D+00 Trust test=-6.94D+00 RLast= 2.18D-02 DXMaxT set to 6.62D-02 ITU= -1 1 1 -1 1 -1 1 -1 0 1 1 1 1 1 1 1 1 -1 0 0 ITU= 1 0 1 0 Eigenvalues --- 0.00097 0.00230 0.00230 0.00975 0.01162 Eigenvalues --- 0.01797 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.04057 Eigenvalues --- 0.04226 0.08860 0.13664 0.15190 0.16002 Eigenvalues --- 0.16010 0.16037 0.16114 0.17132 0.20432 Eigenvalues --- 0.21974 0.22848 0.23643 0.23854 0.24757 Eigenvalues --- 0.25067 0.25073 0.25316 0.25862 0.28925 Eigenvalues --- 0.30873 0.32689 0.33040 0.33207 0.34186 Eigenvalues --- 0.37245 0.40093 0.43015 0.43841 0.44771 Eigenvalues --- 0.45744 0.46205 0.47501 0.48807 0.49694 Eigenvalues --- 0.50053 0.51108 0.51450 0.52941 0.53975 Eigenvalues --- 0.59406 0.62367 0.62381 0.62745 0.63223 Eigenvalues --- 1.23690 1.37347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-8.02783128D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.06739 0.66515 0.26746 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00738896 RMS(Int)= 0.00000931 Iteration 2 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.36D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27078 0.00001 0.00052 -0.00055 -0.00003 3.27076 R2 2.03911 0.00002 -0.00028 0.00036 0.00008 2.03919 R3 2.62007 0.00003 -0.00008 0.00009 0.00002 2.62008 R4 2.62034 -0.00001 0.00012 -0.00014 -0.00002 2.62033 R5 2.67468 0.00001 -0.00043 0.00045 0.00002 2.67470 R6 2.48114 -0.00002 -0.00008 0.00011 0.00003 2.48116 R7 2.67487 -0.00000 0.00007 -0.00004 0.00003 2.67490 R8 2.60124 0.00001 0.00007 -0.00004 0.00004 2.60127 R9 2.22752 -0.00001 -0.00033 0.00040 0.00007 2.22759 R10 5.56064 0.00001 -0.00508 0.00425 -0.00084 5.55981 R11 2.04299 0.00002 0.00018 -0.00017 0.00001 2.04300 R12 3.26957 0.00000 0.00045 -0.00051 -0.00006 3.26952 R13 2.60108 -0.00000 -0.00017 0.00021 0.00004 2.60112 R14 2.04297 0.00001 0.00021 -0.00020 0.00001 2.04298 R15 3.27142 -0.00000 0.00030 -0.00032 -0.00003 3.27139 R16 2.22620 -0.00001 -0.00025 0.00031 0.00005 2.22625 R17 2.47955 -0.00000 0.00001 0.00001 0.00002 2.47957 R18 2.67577 0.00002 -0.00016 0.00015 -0.00002 2.67575 R19 2.67589 0.00002 -0.00026 0.00031 0.00005 2.67594 R20 2.03893 0.00003 -0.00027 0.00033 0.00007 2.03900 R21 2.62002 -0.00001 0.00010 -0.00014 -0.00004 2.61998 R22 2.62035 -0.00001 -0.00004 0.00005 0.00000 2.62035 R23 2.60039 0.00002 -0.00019 0.00027 0.00008 2.60047 R24 2.04243 0.00001 0.00020 -0.00017 0.00003 2.04247 R25 3.27060 -0.00001 0.00042 -0.00048 -0.00006 3.27054 R26 2.60128 -0.00003 0.00002 -0.00003 -0.00001 2.60127 R27 2.04305 0.00001 0.00021 -0.00020 0.00001 2.04306 A1 2.10107 0.00000 0.00002 -0.00001 0.00001 2.10108 A2 2.10112 -0.00000 0.00010 -0.00013 -0.00003 2.10110 A3 2.08099 -0.00000 -0.00012 0.00014 0.00002 2.08101 A4 2.11110 0.00003 0.00077 -0.00060 0.00017 2.11127 A5 2.06089 0.00001 -0.00044 0.00050 0.00006 2.06095 A6 2.11120 -0.00004 -0.00033 0.00010 -0.00023 2.11097 A7 2.05961 -0.00000 0.00011 -0.00001 0.00010 2.05971 A8 2.12513 0.00002 -0.00045 0.00039 -0.00005 2.12507 A9 2.09845 -0.00002 0.00034 -0.00039 -0.00005 2.09840 A10 1.80888 0.00012 -0.00580 0.00311 -0.00268 1.80620 A11 2.11381 0.00001 -0.00003 0.00004 0.00001 2.11382 A12 2.10845 0.00000 0.00003 -0.00003 -0.00000 2.10844 A13 2.06092 -0.00001 0.00001 -0.00001 -0.00000 2.06092 A14 2.05759 -0.00001 -0.00035 0.00047 0.00012 2.05771 A15 2.09820 0.00001 0.00040 -0.00045 -0.00006 2.09814 A16 2.12740 -0.00000 -0.00005 -0.00002 -0.00007 2.12733 A17 2.11403 -0.00000 -0.00014 0.00016 0.00002 2.11405 A18 2.10831 0.00001 -0.00004 0.00007 0.00003 2.10833 A19 2.06085 -0.00000 0.00018 -0.00023 -0.00005 2.06080 A20 2.11240 -0.00001 0.00002 -0.00004 -0.00002 2.11239 A21 2.11210 -0.00000 0.00025 -0.00025 -0.00001 2.11209 A22 2.05869 0.00001 -0.00027 0.00029 0.00002 2.05871 A23 2.10039 -0.00001 0.00016 -0.00015 0.00001 2.10040 A24 2.10307 -0.00001 -0.00000 -0.00001 -0.00002 2.10305 A25 2.07973 0.00002 -0.00016 0.00016 0.00001 2.07973 A26 2.05793 -0.00003 0.00025 -0.00019 0.00006 2.05799 A27 2.12585 0.00005 -0.00047 0.00043 -0.00004 2.12582 A28 2.09940 -0.00002 0.00022 -0.00024 -0.00003 2.09938 A29 2.11482 -0.00001 0.00001 -0.00001 0.00000 2.11483 A30 2.10908 -0.00010 0.00114 -0.00113 0.00001 2.10909 A31 2.05928 0.00011 -0.00115 0.00114 -0.00001 2.05927 A32 2.27541 -0.00015 -0.01591 0.00744 -0.00847 2.26694 A33 2.05737 0.00002 -0.00017 0.00024 0.00007 2.05744 A34 2.09926 -0.00001 0.00027 -0.00030 -0.00003 2.09923 A35 2.12656 -0.00001 -0.00010 0.00006 -0.00004 2.12652 A36 2.11447 0.00000 -0.00008 0.00010 0.00002 2.11450 A37 2.10824 0.00000 -0.00005 0.00005 0.00001 2.10825 A38 2.06047 -0.00001 0.00013 -0.00015 -0.00003 2.06044 A39 3.14029 0.00011 0.00106 -0.00038 0.00068 3.14097 A40 3.14106 -0.00001 -0.00032 0.00035 0.00002 3.14109 A41 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 A42 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D29 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D39 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D42 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D46 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D49 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D52 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.025364 0.001800 NO RMS Displacement 0.007393 0.001200 NO Predicted change in Energy=-3.652548D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.679297 1.677205 0.000000 2 6 0 1.621826 5.688334 0.000000 3 1 0 2.335730 6.497521 0.000000 4 6 0 -0.234526 3.584416 0.000000 5 6 0 1.157338 3.327436 0.000000 6 7 0 -1.103282 2.599953 0.000000 7 8 0 -1.882701 1.715619 0.000000 8 6 0 2.054799 4.371185 0.000000 9 1 0 3.109836 4.135197 0.000000 10 17 0 -2.365477 5.242103 0.000000 11 6 0 -0.663071 4.933484 0.000000 12 6 0 0.260852 5.953772 0.000000 13 1 0 -0.104691 6.971197 0.000000 14 17 0 2.207467 -2.218619 -0.000000 15 7 0 1.174069 -4.961357 -0.000000 16 8 0 2.025820 -5.775234 -0.000000 17 6 0 0.225855 -4.054393 -0.000000 18 6 0 -1.803437 -2.113530 -0.000000 19 1 0 -2.582118 -1.366617 0.000000 20 6 0 0.537033 -2.673063 -0.000000 21 6 0 -0.469707 -1.734898 -0.000000 22 1 0 -0.190094 -0.690866 -0.000000 23 17 0 -1.518460 -6.115967 -0.000000 24 6 0 -1.140263 -4.427098 -0.000000 25 6 0 -2.122696 -3.462907 -0.000000 26 1 0 -3.153901 -3.787697 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011540 0.000000 3 H 4.864807 1.079093 0.000000 4 C 2.701883 2.805800 3.884893 0.000000 5 C 1.730810 2.406156 3.382018 1.415389 0.000000 6 N 2.931588 4.118776 5.197869 1.312976 2.374792 7 O 3.562205 5.297563 6.376656 2.491763 3.440900 8 C 2.720023 1.386487 2.144815 2.420746 1.376534 9 H 2.843970 2.150909 2.485924 3.389413 2.112990 10 Cl 5.391539 4.012195 4.865944 2.699792 4.009511 11 C 4.011239 2.406357 3.382162 1.415498 2.427608 12 C 4.505664 1.386618 2.144943 2.420588 2.775127 13 H 5.586499 2.150954 2.485965 3.389269 3.856127 14 Cl 3.931465 7.928612 8.717084 6.295915 5.644599 15 N 6.657760 10.659100 11.517611 8.661085 8.288810 16 O 7.460491 11.470684 12.276667 9.628718 9.144006 17 C 5.913012 9.842229 10.760784 7.652670 7.440367 18 C 5.147729 8.520652 9.554209 5.909998 6.194377 19 H 5.236842 8.212520 9.275230 5.479408 6.001472 20 C 4.497733 8.431473 9.345316 6.304867 6.032476 21 C 4.032452 7.712255 8.697310 5.324510 5.317377 22 H 3.017015 6.631534 7.619232 4.275513 4.238198 23 Cl 8.423727 12.214864 13.189195 9.784984 9.815180 24 C 6.724019 10.485757 11.464285 8.062550 8.087754 25 C 6.393427 9.887703 10.912731 7.295886 7.541047 26 H 7.295544 10.611443 11.658549 7.929111 8.319369 6 7 8 9 10 6 N 0.000000 7 O 1.178787 0.000000 8 C 3.620875 4.749309 0.000000 9 H 4.484121 5.547953 1.081108 0.000000 10 Cl 2.928155 3.559376 4.505256 5.586080 0.000000 11 C 2.374690 3.441242 2.775428 3.856435 1.730153 12 C 3.620630 4.749395 2.392243 3.379930 2.721043 13 H 4.483856 5.548191 3.379861 4.286734 2.846211 14 Cl 5.846341 5.675184 6.591572 6.417573 8.750668 15 N 7.896819 7.343423 9.374008 9.300241 10.799953 16 O 8.940639 8.449226 10.146460 9.969539 11.860236 17 C 6.785789 6.143212 8.621798 8.682553 9.650899 18 C 4.765201 3.829970 7.545695 7.949015 7.377075 19 H 4.233277 3.160595 7.377219 7.916331 6.612270 20 C 5.522258 5.011551 7.205903 7.278167 8.430565 21 C 4.380907 3.728622 6.607372 6.875401 7.229971 22 H 3.415172 2.942123 5.537499 5.846402 6.319210 23 Cl 8.725803 7.840052 11.079193 11.247554 11.389609 24 C 7.027148 6.187422 9.360459 9.559091 9.746517 25 C 6.147965 5.184085 8.878314 9.225539 8.708395 26 H 6.708734 5.648224 9.679767 10.099834 9.064155 11 12 13 14 15 11 C 0.000000 12 C 1.376453 0.000000 13 H 2.112834 1.081100 0.000000 14 Cl 7.706657 8.401029 9.476223 0.000000 15 N 10.063944 10.953265 12.000879 2.930959 0.000000 16 O 11.041139 11.861057 12.923257 3.561250 1.178080 17 C 9.031729 10.008226 11.030544 2.701269 1.312134 18 C 7.138686 8.327223 9.242186 4.012281 4.120154 19 H 6.585894 7.853061 8.698091 4.864775 5.199145 20 C 7.700637 8.631255 9.665587 1.731147 2.375312 21 C 6.671184 7.723300 8.713744 2.720524 3.621056 22 H 5.644202 6.659922 7.662539 2.842944 4.483084 23 Cl 11.082511 12.200186 13.163305 5.391832 2.929648 24 C 9.372737 10.474998 11.445241 4.010570 2.375198 25 C 8.522317 9.713658 10.627459 4.505393 3.621328 26 H 9.069907 10.322633 11.182642 5.586257 4.484284 16 17 18 19 20 16 O 0.000000 17 C 2.490214 0.000000 18 C 5.298234 2.808020 0.000000 19 H 6.377225 3.887011 1.078992 0.000000 20 C 3.440923 1.415946 2.406424 3.381701 0.000000 21 C 4.748891 2.421542 1.386434 2.144274 1.376110 22 H 5.546266 3.389149 2.151012 2.485643 2.111355 23 Cl 3.560620 2.700503 4.012569 4.867001 4.009817 24 C 3.441156 1.416046 2.406740 3.383118 2.426923 25 C 4.749426 2.421890 1.386631 2.146043 2.774529 26 H 5.547955 3.390262 2.150950 2.487683 3.855567 21 22 23 24 25 21 C 0.000000 22 H 1.080827 0.000000 23 Cl 4.504847 5.585363 0.000000 24 C 2.774452 3.855159 1.730697 0.000000 25 C 2.391316 3.379226 2.720998 1.376532 0.000000 26 H 3.379183 4.286551 2.845261 2.112716 1.081143 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.196118 -2.083889 0.000000 2 6 0 0.107085 -5.944777 0.000000 3 1 0 0.588390 -6.910587 0.000000 4 6 0 -1.144496 -3.433591 0.000000 5 6 0 0.266586 -3.543914 0.000000 6 7 0 -1.730264 -2.258524 0.000000 7 8 0 -2.255510 -1.203225 0.000000 8 6 0 0.864814 -4.783660 0.000000 9 1 0 1.945033 -4.827479 0.000000 10 17 0 -3.630615 -4.486249 0.000000 11 6 0 -1.906172 -4.626690 0.000000 12 6 0 -1.276330 -5.850586 0.000000 13 1 0 -1.891680 -6.739474 0.000000 14 17 0 2.710249 1.544310 -0.000000 15 7 0 2.418433 4.460706 -0.000000 16 8 0 3.451128 5.027641 -0.000000 17 6 0 1.268547 3.828680 -0.000000 18 6 0 -1.192308 2.476213 -0.000000 19 1 0 -2.137147 1.955153 -0.000000 20 6 0 1.213306 2.413812 -0.000000 21 6 0 -0.001169 1.766718 -0.000000 22 1 0 0.000000 0.685892 -0.000000 23 17 0 0.114311 6.270085 -0.000000 24 6 0 0.044586 4.540793 -0.000000 25 6 0 -1.153109 3.862290 -0.000000 26 1 0 -2.065811 4.441813 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5292460 0.0834118 0.0720555 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1850.1113733598 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1850.0967284943 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26997 LenP2D= 59080. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.85D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999957 0.000000 0.000000 -0.009269 Ang= -1.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RwB97XD) = -2561.35287975 A.U. after 20 cycles NFock= 20 Conv=0.71D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26997 LenP2D= 59080. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000001826 -0.000045938 -0.000000000 2 6 0.000002263 0.000010190 0.000000000 3 1 -0.000003019 -0.000005300 -0.000000000 4 6 -0.000029936 -0.000020414 0.000000000 5 6 0.000010865 0.000033322 0.000000000 6 7 -0.000043036 -0.000027416 0.000000000 7 8 0.000058877 0.000051813 0.000000000 8 6 -0.000016827 -0.000010886 0.000000000 9 1 0.000011540 -0.000004850 -0.000000000 10 17 -0.000006552 -0.000002205 0.000000000 11 6 0.000016070 0.000009215 -0.000000000 12 6 0.000005670 -0.000015646 -0.000000000 13 1 -0.000007204 0.000010706 0.000000000 14 17 0.000009119 -0.000028778 -0.000000000 15 7 0.000026280 -0.000031790 -0.000000000 16 8 -0.000035047 0.000036913 0.000000000 17 6 0.000025603 0.000004962 -0.000000000 18 6 -0.000023479 -0.000008473 0.000000000 19 1 0.000002678 -0.000002157 -0.000000000 20 6 -0.000019233 0.000011627 0.000000000 21 6 0.000052419 -0.000026638 -0.000000000 22 1 -0.000023384 0.000056382 0.000000000 23 17 0.000002613 -0.000005316 -0.000000000 24 6 -0.000012533 0.000007947 0.000000000 25 6 0.000005706 0.000009304 0.000000000 26 1 -0.000011279 -0.000006573 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058877 RMS 0.000019513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112644 RMS 0.000021219 Search for a local minimum. Step number 25 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.13D-06 DEPred=-3.65D-07 R= 5.84D+00 TightC=F SS= 1.41D+00 RLast= 8.96D-03 DXNew= 1.1134D-01 2.6886D-02 Trust test= 5.84D+00 RLast= 8.96D-03 DXMaxT set to 6.62D-02 ITU= 1 -1 1 1 -1 1 -1 1 -1 0 1 1 1 1 1 1 1 1 -1 0 ITU= 0 1 0 1 0 Eigenvalues --- 0.00100 0.00230 0.00230 0.00541 0.01162 Eigenvalues --- 0.01797 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.03957 Eigenvalues --- 0.04226 0.08944 0.14816 0.15279 0.15930 Eigenvalues --- 0.16002 0.16014 0.16121 0.18300 0.20146 Eigenvalues --- 0.21916 0.22751 0.23640 0.23863 0.24634 Eigenvalues --- 0.24816 0.25079 0.25302 0.26120 0.27829 Eigenvalues --- 0.30743 0.32909 0.32987 0.33503 0.36285 Eigenvalues --- 0.36881 0.40309 0.42622 0.43806 0.44872 Eigenvalues --- 0.45690 0.47015 0.47844 0.48777 0.49806 Eigenvalues --- 0.50036 0.51326 0.51443 0.52626 0.53442 Eigenvalues --- 0.60217 0.62368 0.62382 0.62747 0.63187 Eigenvalues --- 1.31500 1.37372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.65458996D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.13137 0.00000 0.62600 0.24263 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00526651 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00001250 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.93D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27076 0.00004 0.00051 0.00000 0.00051 3.27127 R2 2.03919 -0.00001 -0.00033 0.00000 -0.00033 2.03886 R3 2.62008 0.00001 -0.00009 0.00000 -0.00009 2.62000 R4 2.62033 0.00001 0.00013 0.00000 0.00013 2.62046 R5 2.67470 0.00000 -0.00042 0.00000 -0.00042 2.67428 R6 2.48116 -0.00005 -0.00010 0.00000 -0.00010 2.48107 R7 2.67490 -0.00001 0.00004 0.00000 0.00004 2.67494 R8 2.60127 -0.00001 0.00004 0.00000 0.00004 2.60131 R9 2.22759 -0.00009 -0.00037 0.00000 -0.00037 2.22722 R10 5.55981 -0.00001 -0.00390 0.00000 -0.00390 5.55591 R11 2.04300 0.00001 0.00015 0.00000 0.00015 2.04315 R12 3.26952 0.00001 0.00047 0.00000 0.00047 3.26998 R13 2.60112 -0.00001 -0.00019 0.00000 -0.00019 2.60093 R14 2.04298 0.00001 0.00018 0.00000 0.00018 2.04317 R15 3.27139 0.00000 0.00030 0.00000 0.00030 3.27169 R16 2.22625 -0.00005 -0.00028 0.00000 -0.00028 2.22597 R17 2.47957 -0.00001 -0.00001 0.00000 -0.00001 2.47957 R18 2.67575 -0.00001 -0.00014 0.00000 -0.00014 2.67561 R19 2.67594 0.00000 -0.00029 0.00000 -0.00029 2.67565 R20 2.03900 -0.00000 -0.00031 0.00000 -0.00031 2.03869 R21 2.61998 0.00003 0.00013 0.00000 0.00013 2.62011 R22 2.62035 -0.00000 -0.00004 0.00000 -0.00004 2.62031 R23 2.60047 0.00001 -0.00024 0.00000 -0.00024 2.60023 R24 2.04247 0.00003 0.00016 0.00000 0.00016 2.04263 R25 3.27054 0.00000 0.00044 0.00000 0.00044 3.27099 R26 2.60127 -0.00000 0.00003 0.00000 0.00003 2.60129 R27 2.04306 0.00001 0.00019 0.00000 0.00019 2.04325 A1 2.10108 -0.00000 0.00001 0.00000 0.00001 2.10109 A2 2.10110 -0.00000 0.00012 0.00000 0.00012 2.10122 A3 2.08101 0.00000 -0.00013 0.00000 -0.00013 2.08088 A4 2.11127 -0.00005 0.00057 0.00000 0.00057 2.11184 A5 2.06095 0.00001 -0.00046 0.00000 -0.00046 2.06049 A6 2.11097 0.00004 -0.00011 0.00000 -0.00011 2.11086 A7 2.05971 -0.00002 0.00001 0.00000 0.00001 2.05972 A8 2.12507 0.00002 -0.00037 0.00000 -0.00037 2.12470 A9 2.09840 -0.00000 0.00036 0.00000 0.00036 2.09876 A10 1.80620 -0.00010 -0.00315 0.00000 -0.00315 1.80305 A11 2.11382 -0.00000 -0.00004 0.00000 -0.00004 2.11378 A12 2.10844 0.00000 0.00003 0.00000 0.00003 2.10847 A13 2.06092 0.00000 0.00001 0.00000 0.00001 2.06093 A14 2.05771 -0.00000 -0.00043 0.00000 -0.00043 2.05729 A15 2.09814 -0.00001 0.00042 0.00000 0.00042 2.09856 A16 2.12733 0.00001 0.00001 0.00000 0.00001 2.12734 A17 2.11405 -0.00000 -0.00015 0.00000 -0.00015 2.11390 A18 2.10833 0.00000 -0.00006 0.00000 -0.00006 2.10827 A19 2.06080 -0.00000 0.00021 0.00000 0.00021 2.06101 A20 2.11239 -0.00001 0.00003 0.00000 0.00003 2.11242 A21 2.11209 -0.00000 0.00024 0.00000 0.00024 2.11232 A22 2.05871 0.00001 -0.00027 0.00000 -0.00027 2.05844 A23 2.10040 -0.00000 0.00014 0.00000 0.00014 2.10054 A24 2.10305 -0.00000 0.00001 0.00000 0.00001 2.10306 A25 2.07973 0.00001 -0.00015 0.00000 -0.00015 2.07959 A26 2.05799 -0.00005 0.00017 0.00000 0.00017 2.05817 A27 2.12582 0.00005 -0.00040 0.00000 -0.00040 2.12542 A28 2.09938 -0.00000 0.00022 0.00000 0.00022 2.09960 A29 2.11483 -0.00001 0.00001 0.00000 0.00001 2.11484 A30 2.10909 -0.00003 0.00105 0.00000 0.00105 2.11014 A31 2.05927 0.00004 -0.00106 0.00000 -0.00106 2.05821 A32 2.26694 0.00001 -0.00751 0.00000 -0.00751 2.25943 A33 2.05744 -0.00001 -0.00022 0.00000 -0.00022 2.05722 A34 2.09923 0.00000 0.00028 0.00000 0.00028 2.09951 A35 2.12652 0.00001 -0.00006 0.00000 -0.00006 2.12646 A36 2.11450 -0.00001 -0.00010 0.00000 -0.00010 2.11440 A37 2.10825 0.00001 -0.00005 0.00000 -0.00005 2.10820 A38 2.06044 -0.00000 0.00014 0.00000 0.00014 2.06058 A39 3.14097 -0.00011 0.00040 0.00000 0.00040 3.14137 A40 3.14109 -0.00001 -0.00032 0.00000 -0.00032 3.14077 A41 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A42 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D33 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D39 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D40 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D42 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D46 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D49 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D50 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D51 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D52 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D53 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.019407 0.001800 NO RMS Displacement 0.005272 0.001200 NO Predicted change in Energy=-5.436532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.681958 1.675381 0.000000 2 6 0 1.618842 5.686454 0.000000 3 1 0 2.331595 6.496425 0.000000 4 6 0 -0.234776 3.579763 0.000000 5 6 0 1.157278 3.325032 0.000000 6 7 0 -1.102496 2.594456 0.000000 7 8 0 -1.881243 1.709789 0.000000 8 6 0 2.053468 4.369897 0.000000 9 1 0 3.108877 4.135198 0.000000 10 17 0 -2.367974 5.234385 0.000000 11 6 0 -0.664848 4.928367 0.000000 12 6 0 0.257430 5.950006 0.000000 13 1 0 -0.109505 6.967033 0.000000 14 17 0 2.211418 -2.221795 -0.000000 15 7 0 1.171186 -4.962273 -0.000000 16 8 0 2.021057 -5.777897 -0.000000 17 6 0 0.225238 -4.052951 -0.000000 18 6 0 -1.799138 -2.106743 -0.000000 19 1 0 -2.575792 -1.357955 0.000000 20 6 0 0.539797 -2.672461 -0.000000 21 6 0 -0.464328 -1.731685 -0.000000 22 1 0 -0.180785 -0.688625 -0.000000 23 17 0 -1.524231 -6.110028 -0.000000 24 6 0 -1.141745 -4.421885 -0.000000 25 6 0 -2.121825 -3.455282 -0.000000 26 1 0 -3.153961 -3.777427 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011570 0.000000 3 H 4.864617 1.078921 0.000000 4 C 2.701951 2.806073 3.884994 0.000000 5 C 1.731080 2.406108 3.381827 1.415169 0.000000 6 N 2.932215 4.118996 5.197917 1.312923 2.374936 7 O 3.563367 5.297590 6.376511 2.491517 3.441166 8 C 2.720007 1.386442 2.144639 2.420820 1.376553 9 H 2.843730 2.150953 2.485872 3.389472 2.113080 10 Cl 5.391517 4.012364 4.866076 2.699686 4.009118 11 C 4.011162 2.406229 3.381934 1.415520 2.427103 12 C 4.505741 1.386687 2.144933 2.420809 2.774926 13 H 5.586674 2.151061 2.486050 3.389586 3.856023 14 Cl 3.932977 7.930420 8.719048 6.296185 5.646105 15 N 6.657277 10.658133 11.517305 8.656969 8.287317 16 O 7.460988 11.471405 12.278250 9.625725 9.143819 17 C 5.910652 9.838604 10.757605 7.646563 7.436620 18 C 5.140281 8.509789 9.543451 5.897761 6.184220 19 H 5.227768 8.198698 9.261411 5.464560 5.988838 20 C 4.495360 8.428274 9.342324 6.300021 6.029196 21 C 4.026741 7.705089 8.690166 5.316407 5.310367 22 H 3.009706 6.624220 7.611636 4.268730 4.230822 23 Cl 8.419753 12.208026 13.182946 9.775211 9.808713 24 C 6.719371 10.478519 11.457469 8.052886 8.080856 25 C 6.386897 9.877445 10.902725 7.283736 7.531611 26 H 7.288293 10.599278 11.646603 7.915168 8.308532 6 7 8 9 10 6 N 0.000000 7 O 1.178594 0.000000 8 C 3.621091 4.749539 0.000000 9 H 4.484367 5.548324 1.081190 0.000000 10 Cl 2.927568 3.558045 4.505162 5.586063 0.000000 11 C 2.374590 3.440765 2.775092 3.856180 1.730399 12 C 3.620650 4.749038 2.392174 3.379982 2.721187 13 H 4.483911 5.547763 3.379877 4.286872 2.846533 14 Cl 5.846222 5.675141 6.593584 6.420030 8.750168 15 N 7.891375 7.337148 9.373784 9.301539 10.793400 16 O 8.936044 8.443541 10.147846 9.972603 11.854701 17 C 6.778709 6.135669 8.618978 8.681080 9.642580 18 C 4.752535 3.817415 7.535877 7.940430 7.363133 19 H 4.218075 3.145386 7.364668 7.905073 6.595615 20 C 5.517023 5.006551 7.203194 7.276290 8.424568 21 C 4.372958 3.721746 6.600652 6.869360 7.221496 22 H 3.410011 2.940059 5.529967 5.838762 6.313940 23 Cl 8.714695 7.827963 11.073787 11.244125 11.375746 24 C 7.016451 6.176106 9.354401 9.554656 9.733816 25 C 6.135011 5.170670 8.869413 9.218222 8.693152 26 H 6.693983 5.632881 9.669344 10.091222 9.046023 11 12 13 14 15 11 C 0.000000 12 C 1.376351 0.000000 13 H 2.112952 1.081196 0.000000 14 Cl 7.706993 8.402166 9.477407 0.000000 15 N 10.059612 10.950470 11.997855 2.931263 0.000000 16 O 11.038034 11.859767 12.921785 3.561193 1.177932 17 C 9.025316 10.003008 11.025066 2.701489 1.312130 18 C 7.125966 8.315087 9.229749 4.012206 4.120301 19 H 6.570354 7.837948 8.682626 4.864525 5.199130 20 C 7.695698 8.627089 9.661337 1.731305 2.375267 21 C 6.663071 7.715524 8.705952 2.720262 3.620995 22 H 5.637812 6.653078 7.655990 2.841346 4.482398 23 Cl 11.071798 12.190928 13.153364 5.391979 2.929610 24 C 9.362406 10.465840 11.435601 4.010499 2.375220 25 C 8.509309 9.701561 10.614804 4.505384 3.621456 26 H 9.054642 10.308275 11.167459 5.586348 4.484502 16 17 18 19 20 16 O 0.000000 17 C 2.490061 0.000000 18 C 5.298232 2.808171 0.000000 19 H 6.377061 3.887000 1.078830 0.000000 20 C 3.440620 1.415874 2.406378 3.381541 0.000000 21 C 4.748575 2.421523 1.386502 2.144284 1.375982 22 H 5.545160 3.388737 2.151773 2.486777 2.110650 23 Cl 3.560812 2.700410 4.012713 4.867030 4.009623 24 C 3.441233 1.415895 2.406668 3.382921 2.426535 25 C 4.749528 2.421965 1.386608 2.145895 2.774353 26 H 5.548215 3.390413 2.150984 2.487594 3.855489 21 22 23 24 25 21 C 0.000000 22 H 1.080912 0.000000 23 Cl 4.504806 5.585379 0.000000 24 C 2.774179 3.854955 1.730931 0.000000 25 C 2.391250 3.379648 2.721176 1.376546 0.000000 26 H 3.379228 4.287246 2.845531 2.112898 1.081242 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.225026 -2.068792 -0.000000 2 6 0 0.178633 -5.941486 -0.000000 3 1 0 0.670605 -6.901712 -0.000000 4 6 0 -1.100749 -3.444042 -0.000000 5 6 0 0.311228 -3.539034 -0.000000 6 7 0 -1.699874 -2.275788 -0.000000 7 8 0 -2.237470 -1.226944 -0.000000 8 6 0 0.923321 -4.772015 -0.000000 9 1 0 2.004045 -4.803737 -0.000000 10 17 0 -3.575010 -4.524014 -0.000000 11 6 0 -1.848894 -4.645697 -0.000000 12 6 0 -1.205807 -5.862570 -0.000000 13 1 0 -1.811306 -6.758314 -0.000000 14 17 0 2.695500 1.578949 0.000000 15 7 0 2.360258 4.490978 0.000000 16 8 0 3.384429 5.072868 0.000000 17 6 0 1.219939 3.841858 0.000000 18 6 0 -1.220454 2.452504 0.000000 19 1 0 -2.157235 1.917418 0.000000 20 6 0 1.185782 2.426397 0.000000 21 6 0 -0.018658 1.761077 0.000000 22 1 0 0.000000 0.680325 0.000000 23 17 0 0.029328 6.265627 0.000000 24 6 0 -0.014550 4.535253 0.000000 25 6 0 -1.202024 3.838990 0.000000 26 1 0 -2.123415 4.404783 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5287059 0.0835411 0.0721419 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1850.5431429360 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1850.5284848297 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26997 LenP2D= 59091. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.84D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999980 -0.000000 -0.000000 -0.006272 Ang= -0.72 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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(RwB97XD) = -2561.35288108 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26997 LenP2D= 59091. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000032089 0.000044819 0.000000000 2 6 -0.000094377 -0.000073971 0.000000000 3 1 0.000071984 0.000089378 0.000000000 4 6 -0.000064773 0.000084288 0.000000000 5 6 0.000189313 -0.000151171 -0.000000000 6 7 0.000173193 0.000209537 0.000000000 7 8 -0.000144874 -0.000211545 -0.000000000 8 6 0.000022578 -0.000020879 -0.000000000 9 1 -0.000047894 0.000005430 0.000000000 10 17 0.000086417 0.000008507 -0.000000000 11 6 -0.000211314 0.000005488 0.000000000 12 6 0.000066979 0.000059653 0.000000000 13 1 -0.000000752 -0.000059774 -0.000000000 14 17 -0.000039113 -0.000067159 -0.000000000 15 7 -0.000166543 0.000166493 0.000000000 16 8 0.000152388 -0.000153154 -0.000000000 17 6 0.000082018 0.000000550 -0.000000000 18 6 0.000086477 -0.000026372 -0.000000000 19 1 -0.000069250 0.000081712 0.000000000 20 6 0.000151245 0.000026222 -0.000000000 21 6 0.000037260 0.000035621 0.000000000 22 1 -0.000164808 0.000036208 0.000000000 23 17 0.000011044 0.000070635 0.000000000 24 6 -0.000121745 -0.000163028 -0.000000000 25 6 -0.000033317 0.000000894 0.000000000 26 1 0.000059954 0.000001618 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211545 RMS 0.000083803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253734 RMS 0.000051951 Search for a local minimum. Step number 26 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.33D-06 DEPred=-5.44D-07 R= 2.45D+00 TightC=F SS= 1.41D+00 RLast= 9.36D-03 DXNew= 1.1134D-01 2.8071D-02 Trust test= 2.45D+00 RLast= 9.36D-03 DXMaxT set to 6.62D-02 ITU= 1 1 -1 1 1 -1 1 -1 1 -1 0 1 1 1 1 1 1 1 1 -1 ITU= 0 0 1 0 1 0 Eigenvalues --- 0.00089 0.00230 0.00230 0.01020 0.01162 Eigenvalues --- 0.01797 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.03933 Eigenvalues --- 0.04226 0.08939 0.13598 0.15137 0.15857 Eigenvalues --- 0.16003 0.16013 0.16131 0.17515 0.19475 Eigenvalues --- 0.21063 0.22146 0.23645 0.23853 0.24539 Eigenvalues --- 0.24729 0.25084 0.25291 0.26204 0.27479 Eigenvalues --- 0.28290 0.31943 0.32899 0.33017 0.34042 Eigenvalues --- 0.36288 0.40014 0.41569 0.43842 0.44989 Eigenvalues --- 0.45417 0.46584 0.47433 0.48547 0.49668 Eigenvalues --- 0.50021 0.51204 0.51263 0.52344 0.53287 Eigenvalues --- 0.59509 0.62366 0.62382 0.62739 0.63132 Eigenvalues --- 1.25720 1.37292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.62111002D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.48311 1.24382 -0.12619 0.36548 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00516060 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.82D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 -0.00005 -0.00055 0.00017 -0.00038 3.27089 R2 2.03886 0.00011 0.00038 -0.00006 0.00032 2.03919 R3 2.62000 0.00003 0.00009 0.00001 0.00010 2.62009 R4 2.62046 -0.00000 -0.00013 0.00002 -0.00011 2.62035 R5 2.67428 0.00013 0.00041 -0.00001 0.00040 2.67468 R6 2.48107 -0.00002 0.00013 -0.00011 0.00002 2.48108 R7 2.67494 0.00002 -0.00001 0.00002 0.00001 2.67495 R8 2.60131 -0.00002 -0.00002 -0.00003 -0.00005 2.60126 R9 2.22722 0.00025 0.00042 -0.00012 0.00030 2.22752 R10 5.55591 -0.00001 0.00572 -0.00035 0.00537 5.56128 R11 2.04315 -0.00005 -0.00016 0.00004 -0.00012 2.04303 R12 3.26998 -0.00008 -0.00053 0.00009 -0.00044 3.26954 R13 2.60093 0.00004 0.00022 -0.00005 0.00017 2.60110 R14 2.04317 -0.00006 -0.00019 0.00004 -0.00015 2.04302 R15 3.27169 -0.00005 -0.00032 0.00004 -0.00028 3.27141 R16 2.22597 0.00022 0.00032 -0.00008 0.00024 2.22621 R17 2.47957 -0.00002 0.00003 -0.00004 -0.00002 2.47955 R18 2.67561 0.00005 0.00013 0.00000 0.00014 2.67575 R19 2.67565 0.00009 0.00031 -0.00001 0.00030 2.67595 R20 2.03869 0.00011 0.00035 -0.00005 0.00030 2.03899 R21 2.62011 -0.00002 -0.00013 0.00008 -0.00005 2.62006 R22 2.62031 0.00003 0.00005 -0.00002 0.00003 2.62034 R23 2.60023 0.00014 0.00029 -0.00005 0.00024 2.60047 R24 2.04263 -0.00002 -0.00015 0.00008 -0.00007 2.04256 R25 3.27099 -0.00007 -0.00048 0.00006 -0.00042 3.27056 R26 2.60129 0.00000 -0.00003 -0.00003 -0.00005 2.60124 R27 2.04325 -0.00006 -0.00020 0.00004 -0.00015 2.04310 A1 2.10109 -0.00001 -0.00002 0.00001 -0.00001 2.10108 A2 2.10122 -0.00002 -0.00013 0.00003 -0.00010 2.10111 A3 2.08088 0.00003 0.00015 -0.00003 0.00011 2.08099 A4 2.11184 -0.00010 -0.00051 0.00000 -0.00050 2.11133 A5 2.06049 0.00006 0.00051 -0.00009 0.00043 2.06092 A6 2.11086 0.00005 -0.00001 0.00008 0.00008 2.11094 A7 2.05972 -0.00000 0.00001 -0.00003 -0.00002 2.05970 A8 2.12470 0.00005 0.00037 -0.00001 0.00036 2.12506 A9 2.09876 -0.00005 -0.00038 0.00004 -0.00033 2.09843 A10 1.80305 -0.00009 0.00173 -0.00048 0.00125 1.80430 A11 2.11378 0.00000 0.00003 0.00002 0.00004 2.11383 A12 2.10847 0.00000 -0.00002 0.00002 -0.00001 2.10847 A13 2.06093 -0.00001 -0.00000 -0.00004 -0.00004 2.06089 A14 2.05729 0.00007 0.00051 -0.00012 0.00039 2.05768 A15 2.09856 -0.00007 -0.00047 0.00007 -0.00040 2.09816 A16 2.12734 -0.00000 -0.00004 0.00005 0.00001 2.12735 A17 2.11390 0.00003 0.00016 -0.00001 0.00015 2.11405 A18 2.10827 0.00001 0.00007 0.00002 0.00009 2.10837 A19 2.06101 -0.00004 -0.00023 -0.00001 -0.00024 2.06077 A20 2.11242 -0.00001 -0.00006 -0.00000 -0.00007 2.11235 A21 2.11232 -0.00002 -0.00026 0.00002 -0.00024 2.11208 A22 2.05844 0.00003 0.00032 -0.00001 0.00031 2.05875 A23 2.10054 -0.00002 -0.00016 0.00001 -0.00015 2.10039 A24 2.10306 0.00000 -0.00002 -0.00004 -0.00006 2.10300 A25 2.07959 0.00002 0.00018 0.00003 0.00021 2.07980 A26 2.05817 -0.00007 -0.00022 -0.00017 -0.00039 2.05778 A27 2.12542 0.00011 0.00047 0.00014 0.00061 2.12603 A28 2.09960 -0.00003 -0.00025 0.00003 -0.00022 2.09938 A29 2.11484 -0.00001 -0.00003 -0.00004 -0.00007 2.11476 A30 2.11014 -0.00011 -0.00118 -0.00009 -0.00126 2.10888 A31 2.05821 0.00012 0.00121 0.00013 0.00134 2.05955 A32 2.25943 0.00010 0.00614 0.00039 0.00653 2.26597 A33 2.05722 0.00003 0.00025 -0.00006 0.00020 2.05741 A34 2.09951 -0.00004 -0.00032 0.00003 -0.00029 2.09922 A35 2.12646 0.00001 0.00006 0.00003 0.00009 2.12655 A36 2.11440 0.00003 0.00010 -0.00003 0.00007 2.11447 A37 2.10820 0.00000 0.00005 0.00004 0.00009 2.10829 A38 2.06058 -0.00003 -0.00015 -0.00000 -0.00015 2.06043 A39 3.14137 -0.00013 -0.00025 -0.00045 -0.00070 3.14068 A40 3.14077 0.00001 0.00038 -0.00008 0.00030 3.14107 A41 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A42 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D26 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D33 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D39 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D44 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D49 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D52 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.016614 0.001800 NO RMS Displacement 0.005163 0.001200 NO Predicted change in Energy=-8.055318D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.676120 1.674429 0.000000 2 6 0 1.622196 5.685670 0.000000 3 1 0 2.336824 6.494213 0.000000 4 6 0 -0.236038 3.583376 0.000000 5 6 0 1.155594 3.325187 0.000000 6 7 0 -1.105689 2.599760 0.000000 7 8 0 -1.885654 1.715952 0.000000 8 6 0 2.053982 4.368126 0.000000 9 1 0 3.108818 4.131159 0.000000 10 17 0 -2.365519 5.242952 0.000000 11 6 0 -0.663372 4.932854 0.000000 12 6 0 0.261448 5.952314 0.000000 13 1 0 -0.103234 6.970069 0.000000 14 17 0 2.208374 -2.217259 -0.000000 15 7 0 1.174911 -4.959609 -0.000000 16 8 0 2.026689 -5.773422 -0.000000 17 6 0 0.226669 -4.052691 -0.000000 18 6 0 -1.802649 -2.111939 -0.000000 19 1 0 -2.581369 -1.365070 0.000000 20 6 0 0.537838 -2.671360 -0.000000 21 6 0 -0.468908 -1.733201 -0.000000 22 1 0 -0.189577 -0.689042 -0.000000 23 17 0 -1.517522 -6.114363 -0.000000 24 6 0 -1.139437 -4.425458 -0.000000 25 6 0 -2.121896 -3.461312 -0.000000 26 1 0 -3.153101 -3.786156 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011604 0.000000 3 H 4.864859 1.079090 0.000000 4 C 2.701930 2.805828 3.884919 0.000000 5 C 1.730881 2.406159 3.382016 1.415380 0.000000 6 N 2.931672 4.118762 5.197852 1.312933 2.374794 7 O 3.562016 5.297515 6.376606 2.491687 3.440759 8 C 2.720070 1.386493 2.144819 2.420749 1.376526 9 H 2.843966 2.150942 2.485961 3.389414 2.112977 10 Cl 5.391586 4.012215 4.865973 2.699793 4.009497 11 C 4.011303 2.406357 3.382162 1.415523 2.427598 12 C 4.505730 1.386627 2.144958 2.420611 2.775121 13 H 5.586582 2.150997 2.486026 3.389296 3.856140 14 Cl 3.927917 7.924639 8.712419 6.294642 5.641547 15 N 6.652945 10.654672 11.512606 8.658717 8.284819 16 O 7.456098 11.466230 12.271555 9.626506 9.140213 17 C 5.907691 9.837844 10.755926 7.650073 7.436127 18 C 5.141830 8.516588 9.549927 5.906851 6.189793 19 H 5.231134 8.208709 9.271298 5.476102 5.996949 20 C 4.492390 8.427086 9.340454 6.302428 6.028283 21 C 4.026548 7.707942 8.692668 5.321674 5.312842 22 H 3.011116 6.627177 7.614582 4.272671 4.233618 23 Cl 8.418113 12.210594 13.184543 9.782042 9.810742 24 C 6.718332 10.481485 11.459651 8.059625 8.083295 25 C 6.387547 9.883598 10.908376 7.292743 7.536479 26 H 7.289676 10.607496 11.654411 7.925861 8.314810 6 7 8 9 10 6 N 0.000000 7 O 1.178754 0.000000 8 C 3.620862 4.749185 0.000000 9 H 4.484111 5.547789 1.081125 0.000000 10 Cl 2.928077 3.559494 4.505254 5.586094 0.000000 11 C 2.374652 3.441283 2.775416 3.856440 1.730164 12 C 3.620591 4.749401 2.392244 3.379959 2.721057 13 H 4.483806 5.548222 3.379895 4.286804 2.846202 14 Cl 5.846938 5.677254 6.587194 6.411958 8.750728 15 N 7.895898 7.343716 9.369066 9.294195 10.799393 16 O 8.939909 8.449684 10.141585 9.963520 11.859680 17 C 6.784562 6.143220 8.616799 8.676530 9.650306 18 C 4.762968 3.828791 7.540878 7.943474 7.376398 19 H 4.230545 3.158594 7.372653 7.911179 6.611546 20 C 5.521402 5.012167 7.200906 7.272152 8.430054 21 C 4.379502 3.728783 6.602360 6.869558 7.229374 22 H 3.414013 2.942903 5.532496 5.840697 6.318487 23 Cl 8.723849 7.838964 11.074214 11.241607 11.388929 24 C 7.025299 6.186578 9.355482 9.553186 9.745841 25 C 6.145671 5.182651 8.873447 9.219869 8.707673 26 H 6.706104 5.646204 9.675021 10.094331 9.063392 11 12 13 14 15 11 C 0.000000 12 C 1.376441 0.000000 13 H 2.112818 1.081119 0.000000 14 Cl 7.705260 8.398360 9.473675 0.000000 15 N 10.061814 10.950091 11.997953 2.930619 0.000000 16 O 11.039057 11.857866 12.920261 3.560801 1.178057 17 C 9.029517 10.005065 11.027695 2.701104 1.312121 18 C 7.136320 8.324222 9.239636 4.012406 4.120084 19 H 6.583507 7.850205 8.695728 4.864963 5.199072 20 C 7.698504 8.628102 9.662718 1.731155 2.375279 21 C 6.668891 7.720140 8.710948 2.720689 3.621029 22 H 5.641826 6.656654 7.659598 2.843521 4.483254 23 Cl 11.080188 12.197107 13.160644 5.391634 2.929616 24 C 9.370412 10.471897 11.442541 4.010484 2.375189 25 C 8.519936 9.710648 10.624910 4.505430 3.621302 26 H 9.067519 10.319736 11.180254 5.586310 4.484270 16 17 18 19 20 16 O 0.000000 17 C 2.490178 0.000000 18 C 5.298141 2.807962 0.000000 19 H 6.377128 3.886950 1.078989 0.000000 20 C 3.440853 1.415946 2.406415 3.381692 0.000000 21 C 4.748831 2.421541 1.386474 2.144298 1.376110 22 H 5.546418 3.389305 2.150962 2.485495 2.111567 23 Cl 3.560572 2.700499 4.012567 4.866986 4.009835 24 C 3.441129 1.416052 2.406703 3.383066 2.426955 25 C 4.749380 2.421876 1.386624 2.146007 2.774564 26 H 5.547924 3.390264 2.150982 2.487677 3.855620 21 22 23 24 25 21 C 0.000000 22 H 1.080876 0.000000 23 Cl 4.504905 5.585476 0.000000 24 C 2.774501 3.855261 1.730708 0.000000 25 C 2.391388 3.379251 2.721019 1.376517 0.000000 26 H 3.379278 4.286560 2.845288 2.112711 1.081161 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.194924 -2.079738 0.000000 2 6 0 0.110950 -5.942116 -0.000000 3 1 0 0.593537 -6.907282 -0.000000 4 6 0 -1.143947 -3.432553 -0.000000 5 6 0 0.267269 -3.541041 -0.000000 6 7 0 -1.731304 -2.258328 -0.000000 7 8 0 -2.257666 -1.203622 -0.000000 8 6 0 0.867135 -4.779985 -0.000000 9 1 0 1.947430 -4.822342 -0.000000 10 17 0 -3.628679 -4.488485 -0.000000 11 6 0 -1.904044 -4.626688 -0.000000 12 6 0 -1.272596 -5.849744 -0.000000 13 1 0 -1.886816 -6.739436 -0.000000 14 17 0 2.710375 1.544064 0.000000 15 7 0 2.417141 4.459976 0.000000 16 8 0 3.449602 5.027288 0.000000 17 6 0 1.267513 3.827507 0.000000 18 6 0 -1.192757 2.474096 0.000000 19 1 0 -2.137397 1.952682 -0.000000 20 6 0 1.212872 2.412616 0.000000 21 6 0 -0.001328 1.765008 0.000000 22 1 0 0.000000 0.684133 0.000000 23 17 0 0.112370 6.268478 0.000000 24 6 0 0.043272 4.539150 0.000000 25 6 0 -1.154143 3.860182 0.000000 26 1 0 -2.067082 4.439365 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5293588 0.0834600 0.0720936 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1850.3618840035 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1850.3472338532 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26999 LenP2D= 59086. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.85D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.000000 -0.000000 0.006100 Ang= 0.70 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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(RwB97XD) = -2561.35287995 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26999 LenP2D= 59086. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000006895 -0.000004024 -0.000000000 2 6 0.000001007 0.000001742 0.000000000 3 1 -0.000002062 -0.000003977 -0.000000000 4 6 -0.000035766 0.000028807 0.000000000 5 6 0.000015257 -0.000003101 -0.000000000 6 7 -0.000006498 -0.000030087 -0.000000000 7 8 0.000016451 0.000018457 0.000000000 8 6 -0.000002726 -0.000005123 -0.000000000 9 1 0.000000974 0.000000859 0.000000000 10 17 -0.000001102 -0.000002735 -0.000000000 11 6 0.000015889 -0.000004253 -0.000000000 12 6 0.000002408 -0.000002407 -0.000000000 13 1 0.000001066 0.000000386 -0.000000000 14 17 0.000003090 -0.000008716 -0.000000000 15 7 0.000007319 -0.000011953 -0.000000000 16 8 -0.000008722 0.000007846 0.000000000 17 6 0.000002560 0.000002594 0.000000000 18 6 -0.000007458 -0.000001411 0.000000000 19 1 0.000003289 0.000001930 -0.000000000 20 6 -0.000011907 0.000007070 0.000000000 21 6 0.000015853 -0.000008816 -0.000000000 22 1 -0.000013974 0.000015003 0.000000000 23 17 0.000000965 -0.000000951 -0.000000000 24 6 0.000003193 -0.000004741 -0.000000000 25 6 -0.000005422 0.000006797 0.000000000 26 1 -0.000000578 0.000000804 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035766 RMS 0.000008685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025730 RMS 0.000005043 Search for a local minimum. Step number 27 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= 1.13D-06 DEPred=-8.06D-07 R=-1.40D+00 Trust test=-1.40D+00 RLast= 8.98D-03 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 1 1 -1 1 -1 1 -1 0 1 1 1 1 1 1 1 1 ITU= -1 0 0 1 0 1 0 Eigenvalues --- 0.00096 0.00230 0.00230 0.00959 0.01162 Eigenvalues --- 0.01797 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.03667 Eigenvalues --- 0.04226 0.08900 0.12895 0.15239 0.15363 Eigenvalues --- 0.15999 0.16013 0.16129 0.16376 0.19712 Eigenvalues --- 0.21649 0.22232 0.23642 0.23848 0.24365 Eigenvalues --- 0.24723 0.25081 0.25297 0.26261 0.26506 Eigenvalues --- 0.29269 0.31586 0.32877 0.32984 0.33813 Eigenvalues --- 0.36610 0.39921 0.41432 0.43923 0.45021 Eigenvalues --- 0.45531 0.46532 0.47426 0.48839 0.49770 Eigenvalues --- 0.50018 0.51194 0.51354 0.52234 0.53451 Eigenvalues --- 0.59616 0.62365 0.62379 0.62728 0.63060 Eigenvalues --- 1.24496 1.37211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.72590134D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.19630 0.39141 0.00000 0.00000 0.41230 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054992 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27089 0.00001 0.00033 -0.00030 0.00003 3.27092 R2 2.03919 -0.00000 -0.00025 0.00023 -0.00002 2.03917 R3 2.62009 -0.00000 -0.00009 0.00009 0.00000 2.62010 R4 2.62035 -0.00000 0.00011 -0.00011 -0.00000 2.62034 R5 2.67468 0.00002 -0.00039 0.00042 0.00003 2.67471 R6 2.48108 0.00000 0.00000 -0.00002 -0.00002 2.48106 R7 2.67495 -0.00001 0.00003 -0.00003 -0.00001 2.67494 R8 2.60126 -0.00001 0.00006 -0.00007 -0.00002 2.60124 R9 2.22752 -0.00003 -0.00024 0.00020 -0.00003 2.22749 R10 5.56128 -0.00001 -0.00266 0.00032 -0.00234 5.55894 R11 2.04303 0.00000 0.00011 -0.00010 0.00001 2.04304 R12 3.26954 0.00000 0.00035 -0.00032 0.00003 3.26957 R13 2.60110 -0.00000 -0.00014 0.00013 -0.00001 2.60109 R14 2.04302 0.00000 0.00013 -0.00012 0.00001 2.04303 R15 3.27141 0.00000 0.00024 -0.00023 0.00001 3.27142 R16 2.22621 -0.00001 -0.00019 0.00016 -0.00003 2.22618 R17 2.47955 0.00000 0.00003 -0.00004 -0.00001 2.47954 R18 2.67575 -0.00000 -0.00013 0.00014 0.00001 2.67576 R19 2.67595 -0.00000 -0.00026 0.00026 -0.00000 2.67595 R20 2.03899 -0.00000 -0.00024 0.00022 -0.00001 2.03898 R21 2.62006 0.00000 0.00006 -0.00005 0.00001 2.62007 R22 2.62034 -0.00000 -0.00002 0.00002 -0.00000 2.62034 R23 2.60047 0.00000 -0.00018 0.00016 -0.00002 2.60045 R24 2.04256 0.00001 0.00009 -0.00008 0.00001 2.04257 R25 3.27056 0.00000 0.00036 -0.00034 0.00002 3.27058 R26 2.60124 0.00001 0.00005 -0.00005 0.00000 2.60124 R27 2.04310 -0.00000 0.00013 -0.00012 0.00001 2.04311 A1 2.10108 -0.00000 0.00001 -0.00000 0.00000 2.10109 A2 2.10111 -0.00000 0.00008 -0.00008 0.00001 2.10112 A3 2.08099 0.00000 -0.00009 0.00008 -0.00001 2.08098 A4 2.11133 -0.00001 0.00053 -0.00056 -0.00003 2.11131 A5 2.06092 -0.00000 -0.00035 0.00032 -0.00003 2.06089 A6 2.11094 0.00001 -0.00018 0.00023 0.00006 2.11099 A7 2.05970 0.00001 0.00003 -0.00005 -0.00002 2.05968 A8 2.12506 -0.00001 -0.00033 0.00034 0.00001 2.12507 A9 2.09843 -0.00000 0.00030 -0.00029 0.00001 2.09844 A10 1.80430 0.00000 -0.00264 0.00326 0.00062 1.80492 A11 2.11383 0.00000 -0.00005 0.00006 0.00001 2.11383 A12 2.10847 -0.00000 0.00001 -0.00001 0.00000 2.10847 A13 2.06089 0.00000 0.00004 -0.00005 -0.00001 2.06088 A14 2.05768 -0.00001 -0.00029 0.00025 -0.00004 2.05764 A15 2.09816 0.00000 0.00032 -0.00030 0.00002 2.09818 A16 2.12735 0.00000 -0.00003 0.00004 0.00001 2.12737 A17 2.11405 -0.00000 -0.00013 0.00013 0.00000 2.11405 A18 2.10837 0.00000 -0.00008 0.00008 0.00001 2.10837 A19 2.06077 0.00000 0.00020 -0.00021 -0.00001 2.06076 A20 2.11235 0.00000 0.00002 -0.00001 0.00001 2.11237 A21 2.11208 -0.00000 0.00020 -0.00020 0.00000 2.11208 A22 2.05875 0.00000 -0.00023 0.00022 -0.00001 2.05874 A23 2.10039 -0.00000 0.00011 -0.00012 -0.00001 2.10038 A24 2.10300 0.00000 0.00004 -0.00003 0.00001 2.10301 A25 2.07980 0.00000 -0.00015 0.00015 -0.00000 2.07980 A26 2.05778 -0.00002 0.00027 -0.00031 -0.00004 2.05774 A27 2.12603 0.00001 -0.00045 0.00048 0.00003 2.12606 A28 2.09938 0.00000 0.00018 -0.00017 0.00001 2.09939 A29 2.11476 -0.00000 0.00004 -0.00004 -0.00000 2.11476 A30 2.10888 -0.00001 0.00101 -0.00105 -0.00003 2.10884 A31 2.05955 0.00002 -0.00105 0.00109 0.00004 2.05958 A32 2.26597 -0.00000 -0.00658 0.00739 0.00080 2.26677 A33 2.05741 -0.00000 -0.00016 0.00014 -0.00002 2.05739 A34 2.09922 -0.00000 0.00023 -0.00022 0.00001 2.09923 A35 2.12655 0.00000 -0.00007 0.00008 0.00001 2.12657 A36 2.11447 -0.00000 -0.00007 0.00006 -0.00000 2.11447 A37 2.10829 0.00000 -0.00007 0.00008 0.00001 2.10830 A38 2.06043 0.00000 0.00014 -0.00014 -0.00001 2.06042 A39 3.14068 0.00001 0.00069 -0.00077 -0.00008 3.14060 A40 3.14107 -0.00000 -0.00022 0.00020 -0.00002 3.14105 A41 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A42 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D7 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D42 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D53 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002252 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-4.638009D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.676552 1.674555 0.000000 2 6 0 1.622398 5.685810 0.000000 3 1 0 2.336974 6.494386 0.000000 4 6 0 -0.235730 3.583394 0.000000 5 6 0 1.155934 3.325300 0.000000 6 7 0 -1.105277 2.599701 0.000000 7 8 0 -1.885073 1.715767 0.000000 8 6 0 2.054255 4.368286 0.000000 9 1 0 3.109108 4.131372 0.000000 10 17 0 -2.365305 5.242820 0.000000 11 6 0 -0.663118 4.932852 0.000000 12 6 0 0.261633 5.952367 0.000000 13 1 0 -0.103122 6.970101 0.000000 14 17 0 2.207729 -2.216450 -0.000000 15 7 0 1.175153 -4.959099 -0.000000 16 8 0 2.027206 -5.772606 -0.000000 17 6 0 0.226620 -4.052495 -0.000000 18 6 0 -1.803345 -2.112411 -0.000000 19 1 0 -2.582301 -1.365799 0.000000 20 6 0 0.537324 -2.671052 -0.000000 21 6 0 -0.469721 -1.733231 -0.000000 22 1 0 -0.190769 -0.688964 -0.000000 23 17 0 -1.516869 -6.114749 -0.000000 24 6 0 -1.139365 -4.425705 -0.000000 25 6 0 -2.122146 -3.461888 -0.000000 26 1 0 -3.153247 -3.787084 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011620 0.000000 3 H 4.864867 1.079081 0.000000 4 C 2.701942 2.805849 3.884930 0.000000 5 C 1.730896 2.406157 3.382006 1.415394 0.000000 6 N 2.931633 4.118771 5.197852 1.312922 2.374778 7 O 3.561863 5.297507 6.376588 2.491658 3.440685 8 C 2.720082 1.386495 2.144815 2.420761 1.376517 9 H 2.843970 2.150949 2.485966 3.389428 2.112970 10 Cl 5.391579 4.012233 4.865989 2.699775 4.009489 11 C 4.011303 2.406351 3.382151 1.415520 2.427585 12 C 4.505737 1.386626 2.144953 2.420620 2.775113 13 H 5.586595 2.151005 2.486036 3.389302 3.856137 14 Cl 3.927095 7.923909 8.711795 6.293543 5.640680 15 N 6.652576 10.654300 11.512261 8.658221 8.284422 16 O 7.455412 11.465564 12.270903 9.625779 9.139531 17 C 5.907741 9.837823 10.755942 7.649874 7.436093 18 C 5.143034 8.517509 9.550874 5.907590 6.190802 19 H 5.232741 8.210035 9.272636 5.477308 5.998400 20 C 4.492454 8.427012 9.340450 6.302040 6.028177 21 C 4.027344 7.708380 8.693171 5.321772 5.313332 22 H 3.012160 6.627617 7.615117 4.272595 4.234138 23 Cl 8.418504 12.210987 13.184931 9.782398 9.811137 24 C 6.718822 10.481892 11.460076 8.059915 8.083717 25 C 6.388518 9.884431 10.909223 7.293461 7.537356 26 H 7.290848 10.608605 11.655521 7.926907 8.315952 6 7 8 9 10 6 N 0.000000 7 O 1.178736 0.000000 8 C 3.620848 4.749122 0.000000 9 H 4.484090 5.547701 1.081130 0.000000 10 Cl 2.928096 3.559596 4.505255 5.586100 0.000000 11 C 2.374678 3.441338 2.775401 3.856431 1.730180 12 C 3.620609 4.749434 2.392238 3.379960 2.721077 13 H 4.483828 5.548277 3.379899 4.286817 2.846221 14 Cl 5.845625 5.675681 6.586525 6.411500 8.749477 15 N 7.895304 7.342944 9.368721 9.293915 10.798796 16 O 8.939126 8.448767 10.140928 9.962896 11.858911 17 C 6.784221 6.142645 8.616832 8.676659 9.649920 18 C 4.763538 3.829050 7.541917 7.944622 7.376668 19 H 4.231641 3.159458 7.374102 7.912712 6.612181 20 C 5.520777 5.011206 7.200928 7.272348 8.429391 21 C 4.379296 3.728111 6.602951 6.870341 7.229006 22 H 3.413450 2.941666 5.533164 5.841646 6.317806 23 Cl 8.724165 7.839169 11.074609 11.242005 11.389216 24 C 7.025489 6.186579 9.355933 9.553695 9.745938 25 C 6.146290 5.183080 8.874342 9.220825 8.708104 26 H 6.707101 5.647091 9.676163 10.095496 9.064217 11 12 13 14 15 11 C 0.000000 12 C 1.376436 0.000000 13 H 2.112814 1.081125 0.000000 14 Cl 7.704173 8.397432 9.472738 0.000000 15 N 10.061309 10.949639 11.997492 2.930586 0.000000 16 O 11.038327 11.857160 12.919555 3.560735 1.178044 17 C 9.029290 10.004922 11.027527 2.701083 1.312115 18 C 7.136935 8.324949 9.240281 4.012423 4.120083 19 H 6.584547 7.851338 8.696755 4.864976 5.199064 20 C 7.698079 8.627825 9.662402 1.731160 2.375286 21 C 6.668887 7.720317 8.711050 2.720706 3.621027 22 H 5.641624 6.656721 7.659567 2.843590 4.483280 23 Cl 11.080541 12.197473 13.161003 5.391601 2.929592 24 C 9.370667 10.472210 11.442823 4.010467 2.375185 25 C 8.520588 9.711364 10.625576 4.505433 3.621301 26 H 9.068518 10.320771 11.181248 5.586318 4.484269 16 17 18 19 20 16 O 0.000000 17 C 2.490159 0.000000 18 C 5.298127 2.807968 0.000000 19 H 6.377107 3.886949 1.078981 0.000000 20 C 3.440841 1.415952 2.406410 3.381677 0.000000 21 C 4.748810 2.421544 1.386481 2.144294 1.376099 22 H 5.546425 3.389329 2.150955 2.485464 2.111585 23 Cl 3.560551 2.700491 4.012578 4.866999 4.009833 24 C 3.441121 1.416052 2.406699 3.383059 2.426951 25 C 4.749372 2.421883 1.386623 2.146004 2.774563 26 H 5.547917 3.390272 2.150992 2.487690 3.855624 21 22 23 24 25 21 C 0.000000 22 H 1.080883 0.000000 23 Cl 4.504911 5.585489 0.000000 24 C 2.774498 3.855266 1.730716 0.000000 25 C 2.391393 3.379250 2.721035 1.376518 0.000000 26 H 3.379293 4.286564 2.845304 2.112713 1.081167 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.191403 -2.082068 -0.000000 2 6 0 0.100115 -5.942403 -0.000000 3 1 0 0.580870 -6.908472 -0.000000 4 6 0 -1.150039 -3.430451 0.000000 5 6 0 0.260981 -3.541629 -0.000000 6 7 0 -1.735119 -2.255101 0.000000 7 8 0 -2.259348 -1.199353 0.000000 8 6 0 0.858495 -4.781701 -0.000000 9 1 0 1.938713 -4.826097 -0.000000 10 17 0 -3.636757 -4.481650 0.000000 11 6 0 -1.912374 -4.623154 0.000000 12 6 0 -1.283253 -5.847402 -0.000000 13 1 0 -1.899171 -6.735927 0.000000 14 17 0 2.712288 1.538565 -0.000000 15 7 0 2.425343 4.455069 -0.000000 16 8 0 3.459029 5.020118 -0.000000 17 6 0 1.274355 3.825090 -0.000000 18 6 0 -1.188847 2.477011 0.000000 19 1 0 -2.134604 1.957641 0.000000 20 6 0 1.216638 2.410315 -0.000000 21 6 0 0.001050 1.765341 0.000000 22 1 0 0.000000 0.684458 0.000000 23 17 0 0.124525 6.268559 0.000000 24 6 0 0.051655 4.539377 0.000000 25 6 0 -1.147231 3.863009 0.000000 26 1 0 -2.058912 4.444180 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5293983 0.0834615 0.0720954 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1850.3764740487 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1850.3618238984 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26999 LenP2D= 59087. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.85D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000925 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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(RwB97XD) = -2561.35287963 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26999 LenP2D= 59087. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000002024 0.000004167 0.000000000 2 6 -0.000005051 -0.000002239 0.000000000 3 1 0.000001516 0.000000874 -0.000000000 4 6 -0.000016935 0.000034401 0.000000000 5 6 0.000009491 -0.000016229 -0.000000000 6 7 0.000010576 -0.000010938 -0.000000000 7 8 -0.000006937 0.000000277 0.000000000 8 6 0.000003802 -0.000002176 -0.000000000 9 1 -0.000002480 0.000001975 0.000000000 10 17 0.000003212 -0.000001226 -0.000000000 11 6 0.000001804 -0.000010368 -0.000000000 12 6 0.000003466 0.000004873 0.000000000 13 1 0.000003290 -0.000003569 -0.000000000 14 17 0.000001022 -0.000005660 -0.000000000 15 7 -0.000004041 0.000002922 0.000000000 16 8 0.000005786 -0.000007627 -0.000000000 17 6 -0.000007261 0.000006401 0.000000000 18 6 0.000002147 -0.000002480 -0.000000000 19 1 -0.000000897 0.000004295 0.000000000 20 6 -0.000002064 -0.000000793 0.000000000 21 6 0.000006257 0.000000352 -0.000000000 22 1 -0.000008419 0.000002556 0.000000000 23 17 -0.000000335 0.000003913 0.000000000 24 6 0.000004216 -0.000009931 -0.000000000 25 6 -0.000007420 0.000003269 0.000000000 26 1 0.000003233 0.000002961 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034401 RMS 0.000006182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023107 RMS 0.000004696 Search for a local minimum. Step number 28 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= 3.25D-07 DEPred=-4.64D-09 R=-7.00D+01 Trust test=-7.00D+01 RLast= 2.55D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 1 1 -1 1 -1 1 -1 0 1 1 1 1 1 1 1 ITU= 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00153 0.00230 0.00230 0.00619 0.01162 Eigenvalues --- 0.01797 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.03756 Eigenvalues --- 0.04226 0.08903 0.13151 0.15217 0.15939 Eigenvalues --- 0.15994 0.16014 0.16135 0.17981 0.19724 Eigenvalues --- 0.21697 0.22125 0.23687 0.23843 0.24032 Eigenvalues --- 0.24641 0.25071 0.25203 0.25690 0.26499 Eigenvalues --- 0.29869 0.32258 0.32866 0.33087 0.34262 Eigenvalues --- 0.36780 0.39954 0.41594 0.43890 0.44733 Eigenvalues --- 0.45492 0.46570 0.47419 0.49010 0.49618 Eigenvalues --- 0.50010 0.51219 0.51391 0.52186 0.53587 Eigenvalues --- 0.59670 0.62363 0.62379 0.62694 0.62958 Eigenvalues --- 1.25748 1.37147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.01913911D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.12384 0.00000 0.47370 0.00000 0.00000 En-DIIS coefs: 0.40246 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00530665 RMS(Int)= 0.00000497 Iteration 2 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.98D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27092 -0.00000 0.00033 0.00000 0.00033 3.27125 R2 2.03917 0.00000 -0.00026 0.00000 -0.00026 2.03891 R3 2.62010 0.00000 -0.00010 0.00000 -0.00010 2.62000 R4 2.62034 -0.00000 0.00012 0.00000 0.00012 2.62046 R5 2.67471 0.00001 -0.00044 0.00000 -0.00044 2.67427 R6 2.48106 0.00001 0.00002 0.00000 0.00002 2.48108 R7 2.67494 -0.00001 0.00003 0.00000 0.00003 2.67498 R8 2.60124 0.00000 0.00007 0.00000 0.00007 2.60131 R9 2.22749 0.00000 -0.00023 0.00000 -0.00023 2.22726 R10 5.55894 0.00000 -0.00104 0.00000 -0.00104 5.55790 R11 2.04304 -0.00000 0.00011 0.00000 0.00011 2.04315 R12 3.26957 -0.00000 0.00036 0.00000 0.00036 3.26992 R13 2.60109 0.00000 -0.00014 0.00000 -0.00014 2.60094 R14 2.04303 -0.00000 0.00013 0.00000 0.00013 2.04316 R15 3.27142 0.00000 0.00026 0.00000 0.00026 3.27167 R16 2.22618 0.00001 -0.00018 0.00000 -0.00018 2.22600 R17 2.47954 0.00001 0.00004 0.00000 0.00004 2.47958 R18 2.67576 0.00000 -0.00015 0.00000 -0.00015 2.67561 R19 2.67595 -0.00000 -0.00028 0.00000 -0.00028 2.67567 R20 2.03898 0.00000 -0.00025 0.00000 -0.00025 2.03873 R21 2.62007 -0.00000 0.00005 0.00000 0.00005 2.62012 R22 2.62034 -0.00000 -0.00002 0.00000 -0.00002 2.62031 R23 2.60045 0.00001 -0.00018 0.00000 -0.00018 2.60027 R24 2.04257 0.00000 0.00008 0.00000 0.00008 2.04265 R25 3.27058 -0.00000 0.00037 0.00000 0.00037 3.27095 R26 2.60124 0.00000 0.00005 0.00000 0.00005 2.60129 R27 2.04311 -0.00000 0.00014 0.00000 0.00014 2.04325 A1 2.10109 -0.00000 0.00000 0.00000 0.00000 2.10109 A2 2.10112 -0.00000 0.00009 0.00000 0.00009 2.10121 A3 2.08098 0.00000 -0.00009 0.00000 -0.00009 2.08089 A4 2.11131 -0.00000 0.00059 0.00000 0.00059 2.11189 A5 2.06089 0.00000 -0.00036 0.00000 -0.00036 2.06053 A6 2.11099 0.00000 -0.00023 0.00000 -0.00023 2.11076 A7 2.05968 0.00001 0.00005 0.00000 0.00005 2.05973 A8 2.12507 -0.00000 -0.00036 0.00000 -0.00036 2.12470 A9 2.09844 -0.00001 0.00031 0.00000 0.00031 2.09875 A10 1.80492 0.00001 -0.00323 0.00000 -0.00323 1.80168 A11 2.11383 0.00000 -0.00006 0.00000 -0.00006 2.11377 A12 2.10847 -0.00000 0.00001 0.00000 0.00001 2.10848 A13 2.06088 0.00000 0.00005 0.00000 0.00005 2.06093 A14 2.05764 -0.00000 -0.00029 0.00000 -0.00029 2.05735 A15 2.09818 0.00000 0.00033 0.00000 0.00033 2.09851 A16 2.12737 0.00000 -0.00004 0.00000 -0.00004 2.12733 A17 2.11405 -0.00000 -0.00014 0.00000 -0.00014 2.11392 A18 2.10837 -0.00000 -0.00009 0.00000 -0.00009 2.10828 A19 2.06076 0.00000 0.00023 0.00000 0.00023 2.06098 A20 2.11237 -0.00000 0.00002 0.00000 0.00002 2.11239 A21 2.11208 -0.00000 0.00022 0.00000 0.00022 2.11230 A22 2.05874 0.00000 -0.00024 0.00000 -0.00024 2.05850 A23 2.10038 -0.00000 0.00013 0.00000 0.00013 2.10051 A24 2.10301 0.00000 0.00004 0.00000 0.00004 2.10305 A25 2.07980 0.00000 -0.00017 0.00000 -0.00017 2.07963 A26 2.05774 -0.00001 0.00034 0.00000 0.00034 2.05808 A27 2.12606 0.00001 -0.00052 0.00000 -0.00052 2.12553 A28 2.09939 -0.00000 0.00019 0.00000 0.00019 2.09957 A29 2.11476 -0.00000 0.00005 0.00000 0.00005 2.11481 A30 2.10884 -0.00002 0.00114 0.00000 0.00114 2.10998 A31 2.05958 0.00002 -0.00118 0.00000 -0.00118 2.05840 A32 2.26677 -0.00002 -0.00773 0.00000 -0.00773 2.25904 A33 2.05739 0.00000 -0.00015 0.00000 -0.00015 2.05724 A34 2.09923 -0.00000 0.00024 0.00000 0.00024 2.09947 A35 2.12657 0.00000 -0.00009 0.00000 -0.00009 2.12648 A36 2.11447 -0.00000 -0.00007 0.00000 -0.00007 2.11440 A37 2.10830 -0.00000 -0.00009 0.00000 -0.00009 2.10821 A38 2.06042 0.00000 0.00015 0.00000 0.00015 2.06058 A39 3.14060 0.00002 0.00080 0.00000 0.00080 3.14140 A40 3.14105 0.00000 -0.00022 0.00000 -0.00022 3.14083 A41 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A42 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D7 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D9 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D26 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D33 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D34 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D40 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D41 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D42 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D47 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D50 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D51 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D52 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D53 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.019329 0.001800 NO RMS Displacement 0.005312 0.001200 NO Predicted change in Energy=-5.874845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.679899 1.673804 0.000000 2 6 0 1.619179 5.684907 0.000000 3 1 0 2.332428 6.494472 0.000000 4 6 0 -0.235679 3.579340 0.000000 5 6 0 1.156212 3.323763 0.000000 6 7 0 -1.104059 2.594604 0.000000 7 8 0 -1.883430 1.710458 0.000000 8 6 0 2.053030 4.368093 0.000000 9 1 0 3.108296 4.132764 0.000000 10 17 0 -2.367891 5.235294 0.000000 11 6 0 -0.664991 4.928204 0.000000 12 6 0 0.257924 5.949280 0.000000 13 1 0 -0.108407 6.966523 0.000000 14 17 0 2.211861 -2.220894 -0.000000 15 7 0 1.171819 -4.961261 -0.000000 16 8 0 2.021736 -5.776857 -0.000000 17 6 0 0.225773 -4.052029 -0.000000 18 6 0 -1.798762 -2.106049 -0.000000 19 1 0 -2.575502 -1.357320 0.000000 20 6 0 0.540239 -2.671520 -0.000000 21 6 0 -0.463990 -1.730824 -0.000000 22 1 0 -0.180742 -0.687669 -0.000000 23 17 0 -1.523488 -6.109299 -0.000000 24 6 0 -1.141175 -4.421134 -0.000000 25 6 0 -2.121337 -3.454617 -0.000000 26 1 0 -3.153441 -3.776856 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011563 0.000000 3 H 4.864631 1.078944 0.000000 4 C 2.701945 2.806050 3.884993 0.000000 5 C 1.731073 2.406105 3.381845 1.415161 0.000000 6 N 2.932285 4.118981 5.197925 1.312931 2.374974 7 O 3.563518 5.297596 6.376539 2.491546 3.441247 8 C 2.720004 1.386444 2.144657 2.420810 1.376556 9 H 2.843730 2.150958 2.485888 3.389462 2.113082 10 Cl 5.391551 4.012340 4.866058 2.699724 4.009146 11 C 4.011188 2.406248 3.381969 1.415536 2.427140 12 C 4.505742 1.386690 2.144948 2.420798 2.774934 13 H 5.586673 2.151067 2.486062 3.389574 3.856029 14 Cl 3.930859 7.927987 8.716200 6.295488 5.644255 15 N 6.654489 10.655563 11.514375 8.655802 8.285038 16 O 7.458498 11.468831 12.275262 9.624673 9.141686 17 C 5.907592 9.836133 10.754845 7.645308 7.434247 18 C 5.136962 8.507722 9.541263 5.896344 6.181807 19 H 5.224571 8.196848 9.259504 5.463092 5.986504 20 C 4.492289 8.425793 9.339558 6.298833 6.026844 21 C 4.023400 7.702770 8.687660 5.315069 5.307910 22 H 3.006416 6.621891 7.609150 4.267362 4.228361 23 Cl 8.416554 12.205723 13.180408 9.773852 9.806297 24 C 6.716154 10.476242 11.454972 8.051553 8.078455 25 C 6.383580 9.875341 10.900477 7.282324 7.529194 26 H 7.284976 10.597305 11.644524 7.913719 8.306137 6 7 8 9 10 6 N 0.000000 7 O 1.178615 0.000000 8 C 3.621115 4.749604 0.000000 9 H 4.484404 5.548414 1.081188 0.000000 10 Cl 2.927545 3.557973 4.505172 5.586072 0.000000 11 C 2.374547 3.440710 2.775132 3.856219 1.730368 12 C 3.620615 4.749001 2.392187 3.379994 2.721153 13 H 4.483861 5.547696 3.379889 4.286884 2.846475 14 Cl 5.846738 5.676878 6.590901 6.416585 8.750364 15 N 7.891179 7.338009 9.370879 9.297915 10.793483 16 O 8.935992 8.444537 10.144998 9.969012 11.854801 17 C 6.778361 6.136367 8.616108 8.677544 9.642690 18 C 4.751710 3.817447 7.533314 7.937381 7.363371 19 H 4.216971 3.144873 7.362313 7.902315 6.595882 20 C 5.516863 5.007584 7.200325 7.272771 8.424662 21 C 4.372529 3.722530 6.597892 6.866068 7.221609 22 H 3.409667 2.941115 5.527247 5.835610 6.313882 23 Cl 8.714003 7.828037 11.071008 11.240698 11.375976 24 C 7.015836 6.176356 9.351656 9.551292 9.734035 25 C 6.134160 5.170551 8.866799 9.215064 8.693408 26 H 6.692941 5.632366 9.666826 10.088183 9.046322 11 12 13 14 15 11 C 0.000000 12 C 1.376360 0.000000 13 H 2.112944 1.081195 0.000000 14 Cl 7.706223 8.400572 9.475879 0.000000 15 N 10.058597 10.948749 11.996291 2.931091 0.000000 16 O 11.037066 11.858049 12.920188 3.561042 1.177946 17 C 9.024303 10.001361 11.023619 2.701407 1.312137 18 C 7.125037 8.313741 9.228699 4.012267 4.120265 19 H 6.569464 7.836753 8.681758 4.864627 5.199115 20 C 7.694698 8.625421 9.659846 1.731296 2.375249 21 C 6.662060 7.713958 8.704613 2.720358 3.620994 22 H 5.636712 6.651429 7.654534 2.841712 4.482522 23 Cl 11.070840 12.189453 13.152171 5.391895 2.929620 24 C 9.361457 10.464367 11.434394 4.010475 2.375222 25 C 8.508386 9.700214 10.613767 4.505405 3.621443 26 H 9.053754 10.307043 11.166577 5.586366 4.484494 16 17 18 19 20 16 O 0.000000 17 C 2.490083 0.000000 18 C 5.298211 2.808128 0.000000 19 H 6.377060 3.886978 1.078851 0.000000 20 C 3.440633 1.415872 2.406384 3.381562 0.000000 21 C 4.748602 2.421522 1.386510 2.144291 1.376003 22 H 5.545336 3.388831 2.151695 2.486625 2.110800 23 Cl 3.560777 2.700422 4.012703 4.867036 4.009650 24 C 3.441220 1.415905 2.406666 3.382935 2.426583 25 C 4.749511 2.421948 1.386610 2.145908 2.774388 26 H 5.548195 3.390400 2.150988 2.487603 3.855521 21 22 23 24 25 21 C 0.000000 22 H 1.080926 0.000000 23 Cl 4.504840 5.585431 0.000000 24 C 2.774230 3.855022 1.730914 0.000000 25 C 2.391289 3.379632 2.721169 1.376544 0.000000 26 H 3.379260 4.287192 2.845530 2.112891 1.081239 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.223517 -2.066673 -0.000000 2 6 0 0.179308 -5.939950 -0.000000 3 1 0 0.671827 -6.899920 -0.000000 4 6 0 -1.101468 -3.443246 -0.000000 5 6 0 0.310556 -3.537427 -0.000000 6 7 0 -1.701332 -2.275363 -0.000000 7 8 0 -2.239626 -1.226853 -0.000000 8 6 0 0.923347 -4.770064 -0.000000 9 1 0 2.004088 -4.801178 -0.000000 10 17 0 -3.575137 -4.524668 -0.000000 11 6 0 -1.848980 -4.645315 -0.000000 12 6 0 -1.205179 -5.861821 -0.000000 13 1 0 -1.810175 -6.757902 -0.000000 14 17 0 2.695932 1.578000 0.000000 15 7 0 2.360946 4.489887 0.000000 16 8 0 3.385175 5.071704 0.000000 17 6 0 1.220532 3.840918 0.000000 18 6 0 -1.220006 2.451907 0.000000 19 1 0 -2.156874 1.916931 0.000000 20 6 0 1.186232 2.425461 0.000000 21 6 0 -0.018312 1.760285 0.000000 22 1 0 0.000000 0.679514 0.000000 23 17 0 0.030253 6.264863 0.000000 24 6 0 -0.013856 4.534511 0.000000 25 6 0 -1.201414 3.838392 0.000000 26 1 0 -2.122732 4.404299 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5287837 0.0835636 0.0721601 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1850.6650585992 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1850.6503980995 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27003 LenP2D= 59105. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.84D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000000 -0.000000 -0.006980 Ang= -0.80 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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(RwB97XD) = -2561.35288119 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27003 LenP2D= 59105. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000025690 0.000050511 0.000000000 2 6 -0.000083236 -0.000063473 0.000000000 3 1 0.000062005 0.000077406 0.000000000 4 6 -0.000090022 0.000090977 0.000000000 5 6 0.000184611 -0.000146314 -0.000000000 6 7 0.000160197 0.000178638 0.000000000 7 8 -0.000121119 -0.000186623 -0.000000000 8 6 0.000018651 -0.000018369 -0.000000000 9 1 -0.000046747 0.000005847 0.000000000 10 17 0.000076475 0.000005534 -0.000000000 11 6 -0.000178004 0.000007381 0.000000000 12 6 0.000061918 0.000053840 0.000000000 13 1 0.000000756 -0.000057549 -0.000000000 14 17 -0.000039221 -0.000055221 -0.000000000 15 7 -0.000153790 0.000147158 0.000000000 16 8 0.000135705 -0.000135599 -0.000000000 17 6 0.000080237 -0.000007120 -0.000000000 18 6 0.000080012 -0.000019094 -0.000000000 19 1 -0.000059534 0.000071155 0.000000000 20 6 0.000131777 0.000032714 -0.000000000 21 6 0.000030706 0.000031294 0.000000000 22 1 -0.000150313 0.000017492 0.000000000 23 17 0.000010359 0.000065528 0.000000000 24 6 -0.000112344 -0.000149860 -0.000000000 25 6 -0.000030957 0.000001590 0.000000000 26 1 0.000057568 0.000002158 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186623 RMS 0.000075879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229054 RMS 0.000044839 Search for a local minimum. Step number 29 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.56D-06 DEPred=-5.87D-07 R= 2.66D+00 TightC=F SS= 1.41D+00 RLast= 8.80D-03 DXNew= 8.4090D-02 2.6411D-02 Trust test= 2.66D+00 RLast= 8.80D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 1 -1 1 1 -1 1 -1 1 -1 0 1 1 1 1 1 1 ITU= 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00091 0.00230 0.00230 0.01081 0.01162 Eigenvalues --- 0.01797 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.04021 Eigenvalues --- 0.04226 0.08959 0.13799 0.14522 0.15665 Eigenvalues --- 0.15994 0.16013 0.16136 0.16490 0.19225 Eigenvalues --- 0.21083 0.21998 0.23678 0.23814 0.24045 Eigenvalues --- 0.24653 0.25090 0.25230 0.25916 0.26654 Eigenvalues --- 0.28238 0.31705 0.32825 0.33012 0.33960 Eigenvalues --- 0.36161 0.39850 0.41001 0.43899 0.44768 Eigenvalues --- 0.45309 0.46611 0.47379 0.48986 0.49792 Eigenvalues --- 0.50017 0.51200 0.51514 0.52128 0.53622 Eigenvalues --- 0.59584 0.62363 0.62379 0.62695 0.62958 Eigenvalues --- 1.23741 1.37169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.46838265D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11841 1.16455 -0.23125 -0.05170 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00474782 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.36D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27125 -0.00006 -0.00031 -0.00005 -0.00036 3.27090 R2 2.03891 0.00010 0.00024 0.00003 0.00027 2.03918 R3 2.62000 0.00002 0.00009 0.00001 0.00010 2.62010 R4 2.62046 -0.00001 -0.00011 -0.00002 -0.00014 2.62033 R5 2.67427 0.00013 0.00042 0.00007 0.00049 2.67475 R6 2.48108 -0.00001 -0.00002 0.00002 0.00000 2.48108 R7 2.67498 0.00002 -0.00003 -0.00003 -0.00006 2.67492 R8 2.60131 -0.00002 -0.00007 -0.00001 -0.00008 2.60124 R9 2.22726 0.00023 0.00021 0.00003 0.00024 2.22750 R10 5.55790 -0.00001 0.00053 0.00000 0.00054 5.55844 R11 2.04315 -0.00005 -0.00010 -0.00002 -0.00012 2.04303 R12 3.26992 -0.00007 -0.00033 -0.00005 -0.00037 3.26955 R13 2.60094 0.00003 0.00013 0.00002 0.00015 2.60110 R14 2.04316 -0.00005 -0.00012 -0.00002 -0.00014 2.04302 R15 3.27167 -0.00005 -0.00024 -0.00003 -0.00026 3.27141 R16 2.22600 0.00019 0.00017 0.00003 0.00020 2.22619 R17 2.47958 -0.00002 -0.00004 0.00002 -0.00002 2.47955 R18 2.67561 0.00005 0.00014 0.00001 0.00015 2.67576 R19 2.67567 0.00008 0.00026 0.00002 0.00028 2.67595 R20 2.03873 0.00009 0.00023 0.00003 0.00026 2.03899 R21 2.62012 -0.00003 -0.00005 -0.00001 -0.00006 2.62007 R22 2.62031 0.00003 0.00002 0.00000 0.00002 2.62034 R23 2.60027 0.00011 0.00017 0.00002 0.00019 2.60046 R24 2.04265 -0.00002 -0.00007 -0.00001 -0.00008 2.04258 R25 3.27095 -0.00007 -0.00035 -0.00005 -0.00040 3.27056 R26 2.60129 0.00000 -0.00005 0.00001 -0.00004 2.60126 R27 2.04325 -0.00006 -0.00012 -0.00002 -0.00015 2.04310 A1 2.10109 -0.00001 -0.00000 -0.00000 -0.00001 2.10108 A2 2.10121 -0.00002 -0.00008 -0.00002 -0.00010 2.10111 A3 2.08089 0.00002 0.00008 0.00002 0.00010 2.08099 A4 2.11189 -0.00008 -0.00055 -0.00008 -0.00063 2.11126 A5 2.06053 0.00004 0.00033 0.00006 0.00038 2.06091 A6 2.11076 0.00004 0.00022 0.00003 0.00025 2.11101 A7 2.05973 0.00001 -0.00005 0.00004 -0.00001 2.05972 A8 2.12470 0.00004 0.00034 0.00002 0.00036 2.12506 A9 2.09875 -0.00004 -0.00029 -0.00005 -0.00034 2.09841 A10 1.80168 -0.00002 0.00309 0.00010 0.00319 1.80488 A11 2.11377 0.00001 0.00006 0.00000 0.00006 2.11383 A12 2.10848 0.00000 -0.00001 -0.00002 -0.00003 2.10845 A13 2.06093 -0.00001 -0.00005 0.00001 -0.00003 2.06090 A14 2.05735 0.00006 0.00026 0.00004 0.00030 2.05765 A15 2.09851 -0.00006 -0.00030 -0.00004 -0.00034 2.09816 A16 2.12733 -0.00000 0.00004 0.00000 0.00004 2.12737 A17 2.11392 0.00003 0.00013 0.00001 0.00014 2.11406 A18 2.10828 0.00001 0.00009 0.00000 0.00009 2.10837 A19 2.06098 -0.00003 -0.00021 -0.00002 -0.00023 2.06076 A20 2.11239 -0.00000 -0.00002 0.00000 -0.00002 2.11237 A21 2.11230 -0.00002 -0.00021 -0.00004 -0.00024 2.11206 A22 2.05850 0.00002 0.00022 0.00003 0.00026 2.05875 A23 2.10051 -0.00002 -0.00013 -0.00003 -0.00016 2.10036 A24 2.10305 0.00000 -0.00003 0.00001 -0.00003 2.10302 A25 2.07963 0.00002 0.00016 0.00002 0.00018 2.07981 A26 2.05808 -0.00006 -0.00033 -0.00004 -0.00037 2.05771 A27 2.12553 0.00008 0.00050 0.00006 0.00056 2.12609 A28 2.09957 -0.00003 -0.00017 -0.00002 -0.00019 2.09938 A29 2.11481 -0.00000 -0.00004 -0.00001 -0.00006 2.11475 A30 2.10998 -0.00009 -0.00108 -0.00014 -0.00122 2.10876 A31 2.05840 0.00010 0.00112 0.00015 0.00127 2.05967 A32 2.25904 0.00009 0.00738 -0.00012 0.00726 2.26630 A33 2.05724 0.00002 0.00014 0.00002 0.00016 2.05740 A34 2.09947 -0.00003 -0.00023 -0.00003 -0.00026 2.09921 A35 2.12648 0.00001 0.00009 0.00002 0.00010 2.12658 A36 2.11440 0.00003 0.00006 0.00000 0.00007 2.11446 A37 2.10821 0.00000 0.00008 0.00000 0.00008 2.10829 A38 2.06058 -0.00003 -0.00015 -0.00000 -0.00015 2.06043 A39 3.14140 -0.00007 -0.00077 0.00011 -0.00066 3.14074 A40 3.14083 0.00001 0.00021 0.00004 0.00024 3.14107 A41 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 A42 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D25 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D26 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D30 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D39 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D42 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D44 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D45 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D46 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D48 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D50 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D52 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.017473 0.001800 NO RMS Displacement 0.004744 0.001200 NO Predicted change in Energy=-7.339685D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.677283 1.674871 0.000000 2 6 0 1.621959 5.686095 0.000000 3 1 0 2.336308 6.494879 0.000000 4 6 0 -0.235576 3.583186 0.000000 5 6 0 1.156179 3.325450 0.000000 6 7 0 -1.104829 2.599217 0.000000 7 8 0 -1.884484 1.715154 0.000000 8 6 0 2.054197 4.368694 0.000000 9 1 0 3.109118 4.132103 0.000000 10 17 0 -2.365610 5.242006 0.000000 11 6 0 -0.663347 4.932506 0.000000 12 6 0 0.261130 5.952276 0.000000 13 1 0 -0.103903 6.969906 0.000000 14 17 0 2.208213 -2.217456 -0.000000 15 7 0 1.174634 -4.959683 -0.000000 16 8 0 2.026375 -5.773526 -0.000000 17 6 0 0.226428 -4.052724 -0.000000 18 6 0 -1.802835 -2.111924 -0.000000 19 1 0 -2.581516 -1.365017 0.000000 20 6 0 0.537632 -2.671395 -0.000000 21 6 0 -0.469079 -1.733209 -0.000000 22 1 0 -0.189845 -0.689016 -0.000000 23 17 0 -1.517777 -6.114364 -0.000000 24 6 0 -1.139688 -4.425463 -0.000000 25 6 0 -2.122126 -3.461286 -0.000000 26 1 0 -3.153340 -3.786103 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011605 0.000000 3 H 4.864853 1.079087 0.000000 4 C 2.701980 2.805826 3.884913 0.000000 5 C 1.730884 2.406157 3.382009 1.415419 0.000000 6 N 2.931648 4.118759 5.197846 1.312934 2.374778 7 O 3.561995 5.297500 6.376587 2.491674 3.440739 8 C 2.720064 1.386497 2.144819 2.420761 1.376515 9 H 2.843965 2.150937 2.485949 3.389437 2.112974 10 Cl 5.391608 4.012221 4.865977 2.699765 4.009512 11 C 4.011326 2.406350 3.382151 1.415505 2.427613 12 C 4.505739 1.386617 2.144944 2.420600 2.775127 13 H 5.586593 2.150993 2.486018 3.389278 3.856146 14 Cl 3.928371 7.925264 8.713277 6.294406 5.641860 15 N 6.653567 10.655171 11.513317 8.658481 8.285153 16 O 7.456573 11.466754 12.272319 9.626239 9.140493 17 C 5.908496 9.838297 10.756557 7.649873 7.436524 18 C 5.143057 8.516942 9.550370 5.906824 6.190380 19 H 5.232427 8.208981 9.271622 5.476144 5.997570 20 C 4.493199 8.427538 9.341083 6.302193 6.028661 21 C 4.027640 7.708340 8.693195 5.321521 5.313333 22 H 3.012330 6.627568 7.615103 4.272446 4.234114 23 Cl 8.419061 12.211010 13.185105 9.781948 9.811225 24 C 6.719331 10.481903 11.460210 8.059521 8.083790 25 C 6.388710 9.883963 10.908843 7.292712 7.537046 26 H 7.290896 10.607827 11.654820 7.925892 8.315416 6 7 8 9 10 6 N 0.000000 7 O 1.178741 0.000000 8 C 3.620841 4.749156 0.000000 9 H 4.484092 5.547765 1.081126 0.000000 10 Cl 2.928122 3.559518 4.505260 5.586101 0.000000 11 C 2.374688 3.441298 2.775416 3.856441 1.730170 12 C 3.620614 4.749407 2.392242 3.379950 2.721074 13 H 4.483834 5.548232 3.379896 4.286797 2.846218 14 Cl 5.846075 5.675878 6.587951 6.413153 8.750053 15 N 7.895120 7.342455 9.369752 9.295310 10.798508 16 O 8.939086 8.448381 10.142258 9.964628 11.858814 17 C 6.783846 6.142016 8.617484 8.677632 9.649386 18 C 4.762569 3.827949 7.541558 7.944504 7.375432 19 H 4.230338 3.158054 7.373282 7.912120 6.610550 20 C 5.520601 5.010834 7.201585 7.273248 8.429160 21 C 4.378824 3.727543 6.603041 6.870618 7.228448 22 H 3.413161 2.941399 5.533187 5.841776 6.317513 23 Cl 8.723361 7.838101 11.074904 11.242697 11.387974 24 C 7.024767 6.185620 9.356180 9.554281 9.744888 25 C 6.145290 5.181891 8.874134 9.220925 8.706697 26 H 6.705871 5.645690 9.675699 10.095363 9.062409 11 12 13 14 15 11 C 0.000000 12 C 1.376441 0.000000 13 H 2.112812 1.081119 0.000000 14 Cl 7.705051 8.398551 9.473832 0.000000 15 N 10.061489 10.950129 11.997905 2.930545 0.000000 16 O 11.038737 11.857931 12.920260 3.560716 1.178050 17 C 9.029178 10.005060 11.027578 2.701052 1.312124 18 C 7.135995 8.324138 9.239372 4.012436 4.120079 19 H 6.583173 7.850058 8.695372 4.864993 5.199066 20 C 7.698160 8.628103 9.662621 1.731157 2.375296 21 C 6.668546 7.720097 8.710773 2.720733 3.621039 22 H 5.641428 6.656586 7.659403 2.843733 4.483347 23 Cl 11.079864 12.197062 13.160439 5.391558 2.929568 24 C 9.370085 10.471856 11.442346 4.010453 2.375179 25 C 8.519611 9.710564 10.624640 4.505435 3.621300 26 H 9.067205 10.319623 11.179927 5.586314 4.484267 16 17 18 19 20 16 O 0.000000 17 C 2.490174 0.000000 18 C 5.298129 2.807955 0.000000 19 H 6.377116 3.886942 1.078988 0.000000 20 C 3.440867 1.415951 2.406406 3.381673 0.000000 21 C 4.748836 2.421544 1.386480 2.144284 1.376103 22 H 5.546519 3.389368 2.150907 2.485371 2.111647 23 Cl 3.560503 2.700483 4.012578 4.867015 4.009830 24 C 3.441108 1.416053 2.406705 3.383076 2.426964 25 C 4.749369 2.421880 1.386623 2.146015 2.774570 26 H 5.547909 3.390268 2.150986 2.487697 3.855626 21 22 23 24 25 21 C 0.000000 22 H 1.080885 0.000000 23 Cl 4.504918 5.585500 0.000000 24 C 2.774517 3.855287 1.730704 0.000000 25 C 2.391403 3.379229 2.721041 1.376526 0.000000 26 H 3.379294 4.286520 2.845324 2.112718 1.081161 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.194634 -2.081215 0.000000 2 6 0 0.107124 -5.942601 0.000000 3 1 0 0.588833 -6.908201 0.000000 4 6 0 -1.145517 -3.431914 0.000000 5 6 0 0.265639 -3.541671 0.000000 6 7 0 -1.731733 -2.257118 0.000000 7 8 0 -2.257133 -1.201947 0.000000 8 6 0 0.864367 -4.781154 0.000000 9 1 0 1.944623 -4.824508 0.000000 10 17 0 -3.631186 -4.485565 0.000000 11 6 0 -1.906672 -4.625353 0.000000 12 6 0 -1.276329 -5.848977 0.000000 13 1 0 -1.891359 -6.738109 0.000000 14 17 0 2.711024 1.542686 0.000000 15 7 0 2.419298 4.458675 0.000000 16 8 0 3.452052 5.025440 0.000000 17 6 0 1.269335 3.826809 0.000000 18 6 0 -1.191659 2.474730 0.000000 19 1 0 -2.136568 1.953805 0.000000 20 6 0 1.213928 2.411942 0.000000 21 6 0 -0.000613 1.764987 0.000000 22 1 0 0.000000 0.684102 0.000000 23 17 0 0.115554 6.268406 0.000000 24 6 0 0.045482 4.539121 0.000000 25 6 0 -1.152306 3.860795 0.000000 26 1 0 -2.064932 4.440471 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5293131 0.0834634 0.0720952 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1850.3622393042 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1850.3475887322 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26999 LenP2D= 59087. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.85D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999980 0.000000 0.000000 0.006329 Ang= 0.73 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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(RwB97XD) = -2561.35287986 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26999 LenP2D= 59087. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000000883 -0.000003115 -0.000000000 2 6 0.000001487 0.000002601 0.000000000 3 1 -0.000000333 -0.000002366 -0.000000000 4 6 0.000001057 0.000003239 0.000000000 5 6 -0.000003227 0.000000656 0.000000000 6 7 -0.000000663 0.000000739 0.000000000 7 8 0.000002098 0.000001250 -0.000000000 8 6 0.000001452 -0.000002637 -0.000000000 9 1 0.000000442 0.000000007 -0.000000000 10 17 0.000000071 -0.000000243 -0.000000000 11 6 0.000003730 -0.000006548 -0.000000000 12 6 0.000000238 0.000002220 0.000000000 13 1 0.000001952 0.000000116 -0.000000000 14 17 0.000001451 -0.000000243 -0.000000000 15 7 0.000000136 0.000001075 0.000000000 16 8 -0.000001272 -0.000000349 0.000000000 17 6 -0.000005220 0.000001572 0.000000000 18 6 -0.000004083 -0.000003280 -0.000000000 19 1 0.000001407 0.000000745 -0.000000000 20 6 -0.000001925 -0.000000397 0.000000000 21 6 0.000002337 -0.000000032 -0.000000000 22 1 0.000001149 0.000001673 0.000000000 23 17 -0.000002243 -0.000001050 0.000000000 24 6 0.000002673 0.000001813 -0.000000000 25 6 -0.000001449 0.000001373 0.000000000 26 1 -0.000000383 0.000001182 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006548 RMS 0.000001716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014430 RMS 0.000002426 Search for a local minimum. Step number 30 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 29 30 DE= 1.33D-06 DEPred=-7.34D-07 R=-1.81D+00 Trust test=-1.81D+00 RLast= 8.36D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 1 -1 1 1 -1 1 -1 1 -1 0 1 1 1 1 1 ITU= 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00123 0.00230 0.00230 0.00963 0.01162 Eigenvalues --- 0.01797 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.03829 Eigenvalues --- 0.04226 0.08877 0.12759 0.13578 0.15349 Eigenvalues --- 0.15988 0.16014 0.16078 0.16177 0.19227 Eigenvalues --- 0.21235 0.21846 0.22995 0.23769 0.23947 Eigenvalues --- 0.24602 0.24978 0.25118 0.25798 0.26445 Eigenvalues --- 0.29001 0.31541 0.32821 0.33030 0.33953 Eigenvalues --- 0.36625 0.39851 0.41086 0.43730 0.44137 Eigenvalues --- 0.45253 0.46552 0.47529 0.49068 0.49652 Eigenvalues --- 0.50027 0.51154 0.51293 0.52189 0.53717 Eigenvalues --- 0.59170 0.62354 0.62379 0.62675 0.62943 Eigenvalues --- 1.20769 1.37027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.07475459D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.06463 0.93537 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00057227 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.18D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27090 0.00000 0.00033 -0.00033 0.00000 3.27090 R2 2.03918 -0.00000 -0.00025 0.00025 -0.00000 2.03917 R3 2.62010 0.00000 -0.00009 0.00009 -0.00000 2.62010 R4 2.62033 0.00000 0.00013 -0.00013 0.00000 2.62033 R5 2.67475 -0.00001 -0.00045 0.00044 -0.00001 2.67474 R6 2.48108 -0.00000 -0.00000 0.00000 -0.00000 2.48108 R7 2.67492 -0.00001 0.00006 -0.00007 -0.00001 2.67490 R8 2.60124 -0.00000 0.00007 -0.00007 0.00000 2.60124 R9 2.22750 -0.00001 -0.00022 0.00023 0.00000 2.22750 R10 5.55844 -0.00000 -0.00050 -0.00035 -0.00086 5.55758 R11 2.04303 -0.00000 0.00011 -0.00012 -0.00001 2.04303 R12 3.26955 0.00000 0.00035 -0.00035 -0.00001 3.26954 R13 2.60110 0.00000 -0.00014 0.00015 0.00000 2.60110 R14 2.04302 -0.00000 0.00013 -0.00014 -0.00000 2.04301 R15 3.27141 0.00000 0.00025 -0.00024 0.00001 3.27142 R16 2.22619 -0.00000 -0.00018 0.00019 0.00000 2.22620 R17 2.47955 -0.00000 0.00002 -0.00002 0.00000 2.47956 R18 2.67576 -0.00000 -0.00014 0.00013 -0.00001 2.67575 R19 2.67595 -0.00000 -0.00026 0.00026 -0.00000 2.67595 R20 2.03899 -0.00000 -0.00024 0.00024 -0.00000 2.03899 R21 2.62007 0.00000 0.00005 -0.00005 0.00000 2.62007 R22 2.62034 -0.00000 -0.00002 0.00002 -0.00001 2.62033 R23 2.60046 -0.00000 -0.00018 0.00018 -0.00000 2.60046 R24 2.04258 -0.00000 0.00007 -0.00007 0.00000 2.04258 R25 3.27056 0.00000 0.00037 -0.00037 0.00000 3.27056 R26 2.60126 -0.00000 0.00003 -0.00003 0.00000 2.60126 R27 2.04310 -0.00000 0.00014 -0.00014 -0.00001 2.04309 A1 2.10108 -0.00000 0.00001 -0.00001 -0.00000 2.10108 A2 2.10111 0.00000 0.00009 -0.00009 0.00000 2.10111 A3 2.08099 0.00000 -0.00010 0.00010 0.00000 2.08100 A4 2.11126 -0.00001 0.00059 -0.00059 0.00000 2.11126 A5 2.06091 0.00000 -0.00036 0.00037 0.00001 2.06092 A6 2.11101 0.00000 -0.00023 0.00022 -0.00001 2.11100 A7 2.05972 -0.00000 0.00001 -0.00000 0.00001 2.05973 A8 2.12506 0.00000 -0.00033 0.00033 -0.00001 2.12505 A9 2.09841 -0.00000 0.00032 -0.00032 -0.00000 2.09841 A10 1.80488 -0.00001 -0.00299 0.00262 -0.00037 1.80451 A11 2.11383 -0.00000 -0.00006 0.00006 -0.00000 2.11383 A12 2.10845 0.00000 0.00003 -0.00003 -0.00000 2.10845 A13 2.06090 0.00000 0.00003 -0.00003 0.00001 2.06091 A14 2.05765 -0.00000 -0.00028 0.00028 -0.00000 2.05765 A15 2.09816 -0.00000 0.00032 -0.00032 0.00000 2.09816 A16 2.12737 0.00000 -0.00004 0.00004 0.00000 2.12737 A17 2.11406 -0.00000 -0.00013 0.00012 -0.00001 2.11405 A18 2.10837 0.00000 -0.00008 0.00008 -0.00000 2.10837 A19 2.06076 0.00000 0.00021 -0.00020 0.00001 2.06077 A20 2.11237 -0.00000 0.00001 -0.00003 -0.00001 2.11236 A21 2.11206 0.00000 0.00023 -0.00022 0.00000 2.11207 A22 2.05875 0.00000 -0.00024 0.00025 0.00001 2.05876 A23 2.10036 -0.00000 0.00015 -0.00016 -0.00001 2.10034 A24 2.10302 0.00000 0.00003 -0.00002 0.00001 2.10303 A25 2.07981 0.00000 -0.00017 0.00018 0.00000 2.07982 A26 2.05771 0.00000 0.00035 -0.00035 -0.00000 2.05771 A27 2.12609 0.00000 -0.00052 0.00053 0.00001 2.12610 A28 2.09938 -0.00000 0.00018 -0.00018 -0.00000 2.09938 A29 2.11475 0.00000 0.00005 -0.00005 -0.00000 2.11475 A30 2.10876 -0.00000 0.00114 -0.00113 0.00001 2.10877 A31 2.05967 0.00000 -0.00119 0.00118 -0.00001 2.05967 A32 2.26630 -0.00000 -0.00679 0.00615 -0.00064 2.26566 A33 2.05740 0.00000 -0.00015 0.00016 0.00001 2.05740 A34 2.09921 -0.00000 0.00024 -0.00025 -0.00000 2.09921 A35 2.12658 -0.00000 -0.00010 0.00009 -0.00000 2.12657 A36 2.11446 -0.00000 -0.00006 0.00006 -0.00000 2.11446 A37 2.10829 0.00000 -0.00008 0.00008 -0.00000 2.10829 A38 2.06043 0.00000 0.00014 -0.00013 0.00001 2.06043 A39 3.14074 -0.00001 0.00062 -0.00065 -0.00004 3.14071 A40 3.14107 0.00000 -0.00023 0.00023 0.00000 3.14108 A41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A42 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D42 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D45 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D46 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002005 0.001800 NO RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-4.256159D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.677207 1.674382 0.000000 2 6 0 1.621726 5.685601 0.000000 3 1 0 2.336048 6.494407 0.000000 4 6 0 -0.235725 3.582629 0.000000 5 6 0 1.156032 3.324940 0.000000 6 7 0 -1.104948 2.598636 0.000000 7 8 0 -1.884547 1.714520 0.000000 8 6 0 2.054014 4.368217 0.000000 9 1 0 3.108941 4.131670 0.000000 10 17 0 -2.365823 5.241350 0.000000 11 6 0 -0.663549 4.931926 0.000000 12 6 0 0.260887 5.951736 0.000000 13 1 0 -0.104177 6.969351 0.000000 14 17 0 2.208618 -2.217469 -0.000000 15 7 0 1.174495 -4.959471 -0.000000 16 8 0 2.026081 -5.773480 -0.000000 17 6 0 0.226459 -4.052332 -0.000000 18 6 0 -1.802414 -2.111140 -0.000000 19 1 0 -2.580939 -1.364072 0.000000 20 6 0 0.537942 -2.671070 -0.000000 21 6 0 -0.468584 -1.732686 -0.000000 22 1 0 -0.189135 -0.688549 -0.000000 23 17 0 -1.518158 -6.113634 -0.000000 24 6 0 -1.139726 -4.424808 -0.000000 25 6 0 -2.121974 -3.460435 -0.000000 26 1 0 -3.153252 -3.785042 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011602 0.000000 3 H 4.864845 1.079085 0.000000 4 C 2.701983 2.805818 3.884903 0.000000 5 C 1.730886 2.406156 3.382005 1.415412 0.000000 6 N 2.931660 4.118751 5.197835 1.312933 2.374774 7 O 3.561980 5.297493 6.376578 2.491675 3.440723 8 C 2.720061 1.386497 2.144814 2.420754 1.376517 9 H 2.843963 2.150932 2.485939 3.389430 2.112976 10 Cl 5.391599 4.012219 4.865978 2.699754 4.009500 11 C 4.011325 2.406348 3.382149 1.415498 2.427607 12 C 4.505742 1.386618 2.144944 2.420597 2.775129 13 H 5.586594 2.150990 2.486015 3.389276 3.856146 14 Cl 3.927965 7.924832 8.712809 6.294120 5.641475 15 N 6.652873 10.654462 11.512625 8.657724 8.284432 16 O 7.456028 11.466212 12.271802 9.625618 9.139925 17 C 5.907616 9.837384 10.755654 7.648938 7.435608 18 C 5.141784 8.515510 9.548943 5.905381 6.188972 19 H 5.231062 8.207331 9.269977 5.474476 5.995982 20 C 4.492314 8.426657 9.340191 6.301374 6.027784 21 C 4.026479 7.707164 8.692009 5.320413 5.312152 22 H 3.011092 6.626387 7.613896 4.271432 4.232915 23 Cl 8.418049 12.209866 13.183991 9.780703 9.810096 24 C 6.718276 10.480743 11.459069 8.058304 8.082642 25 C 6.387497 9.882574 10.907468 7.291275 7.535691 26 H 7.289626 10.606295 11.653304 7.924300 8.313951 6 7 8 9 10 6 N 0.000000 7 O 1.178743 0.000000 8 C 3.620837 4.749144 0.000000 9 H 4.484089 5.547751 1.081123 0.000000 10 Cl 2.928095 3.559516 4.505254 5.586092 0.000000 11 C 2.374674 3.441298 2.775413 3.856435 1.730167 12 C 3.620606 4.749409 2.392245 3.379948 2.721076 13 H 4.483826 5.548240 3.379895 4.286790 2.846231 14 Cl 5.845903 5.675786 6.587501 6.412656 8.749828 15 N 7.894355 7.341655 9.369062 9.294672 10.797712 16 O 8.938437 8.447672 10.141735 9.964165 11.858132 17 C 6.782921 6.141086 8.616589 8.676785 9.648443 18 C 4.761139 3.826542 7.540166 7.943179 7.374045 19 H 4.228665 3.156374 7.371698 7.910621 6.608924 20 C 5.519863 5.010176 7.200697 7.272367 8.428419 21 C 4.377820 3.726685 6.601857 6.869451 7.227495 22 H 3.412374 2.940946 5.531962 5.840532 6.316777 23 Cl 8.722063 7.836724 11.073826 11.241722 11.386580 24 C 7.023529 6.184344 9.355066 9.553245 9.743609 25 C 6.143833 5.180399 8.872805 9.219682 8.705201 26 H 6.704244 5.644005 9.674257 10.094027 9.060673 11 12 13 14 15 11 C 0.000000 12 C 1.376443 0.000000 13 H 2.112818 1.081117 0.000000 14 Cl 7.704751 8.398188 9.473473 0.000000 15 N 10.060722 10.949389 11.997158 2.930526 0.000000 16 O 11.038107 11.857343 12.919665 3.560692 1.178053 17 C 9.028234 10.004128 11.026642 2.701051 1.312125 18 C 7.134549 8.322691 9.237929 4.012441 4.120070 19 H 6.581487 7.848378 8.693693 4.864991 5.199055 20 C 7.697346 8.627256 9.661783 1.731159 2.375284 21 C 6.667462 7.718968 8.709664 2.720740 3.621029 22 H 5.640461 6.655517 7.658372 2.843733 4.483331 23 Cl 11.078571 12.195825 13.159174 5.391564 2.929586 24 C 9.368842 10.470643 11.441120 4.010455 2.375181 25 C 8.518141 9.709119 10.623180 4.505440 3.621301 26 H 9.065547 10.318003 11.178275 5.586317 4.484271 16 17 18 19 20 16 O 0.000000 17 C 2.490178 0.000000 18 C 5.298123 2.807945 0.000000 19 H 6.377108 3.886930 1.078986 0.000000 20 C 3.440857 1.415947 2.406406 3.381666 0.000000 21 C 4.748828 2.421538 1.386481 2.144276 1.376103 22 H 5.546503 3.389359 2.150915 2.485369 2.111642 23 Cl 3.560524 2.700491 4.012575 4.867015 4.009837 24 C 3.441112 1.416051 2.406702 3.383075 2.426966 25 C 4.749372 2.421875 1.386620 2.146016 2.774572 26 H 5.547916 3.390264 2.150979 2.487696 3.855625 21 22 23 24 25 21 C 0.000000 22 H 1.080885 0.000000 23 Cl 4.504921 5.585503 0.000000 24 C 2.774518 3.855289 1.730707 0.000000 25 C 2.391405 3.379234 2.721040 1.376527 0.000000 26 H 3.379291 4.286520 2.845325 2.112720 1.081159 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.196503 -2.079765 -0.000000 2 6 0 0.112174 -5.942042 -0.000000 3 1 0 0.594682 -6.907241 -0.000000 4 6 0 -1.142535 -3.432397 0.000000 5 6 0 0.268705 -3.540982 -0.000000 6 7 0 -1.729728 -2.258090 0.000000 7 8 0 -2.255971 -1.203337 0.000000 8 6 0 0.868458 -4.779972 -0.000000 9 1 0 1.948746 -4.822438 -0.000000 10 17 0 -3.627330 -4.488079 0.000000 11 6 0 -1.902706 -4.626455 0.000000 12 6 0 -1.271357 -5.849564 0.000000 13 1 0 -1.885647 -6.739205 0.000000 14 17 0 2.710110 1.544859 -0.000000 15 7 0 2.415287 4.460517 -0.000000 16 8 0 3.447444 5.028373 -0.000000 17 6 0 1.265987 3.827443 -0.000000 18 6 0 -1.193565 2.472764 0.000000 19 1 0 -2.137914 1.950828 0.000000 20 6 0 1.212087 2.412522 -0.000000 21 6 0 -0.001768 1.764279 0.000000 22 1 0 0.000000 0.683396 -0.000000 23 17 0 0.109616 6.267823 -0.000000 24 6 0 0.041385 4.538462 -0.000000 25 6 0 -1.155684 3.858866 0.000000 26 1 0 -2.068925 4.437568 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5292823 0.0834822 0.0721087 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1850.4380479245 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1850.4233952928 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26999 LenP2D= 59091. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.85D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000430 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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(RwB97XD) = -2561.35288002 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26999 LenP2D= 59091. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000000684 -0.000001727 -0.000000000 2 6 0.000000611 0.000001573 0.000000000 3 1 0.000000691 -0.000000990 -0.000000000 4 6 -0.000003654 0.000002213 0.000000000 5 6 0.000002575 0.000001829 -0.000000000 6 7 -0.000001789 -0.000005755 -0.000000000 7 8 0.000002524 0.000004655 0.000000000 8 6 -0.000001176 -0.000002847 -0.000000000 9 1 0.000002296 -0.000000871 -0.000000000 10 17 -0.000000623 0.000000187 0.000000000 11 6 0.000005166 -0.000000619 -0.000000000 12 6 0.000000818 -0.000001202 -0.000000000 13 1 0.000000722 0.000001440 0.000000000 14 17 0.000000248 -0.000001296 -0.000000000 15 7 0.000001486 -0.000002726 -0.000000000 16 8 -0.000003446 0.000001864 0.000000000 17 6 -0.000001105 -0.000001161 -0.000000000 18 6 -0.000002409 -0.000000743 0.000000000 19 1 -0.000000065 0.000001452 0.000000000 20 6 -0.000002326 0.000001544 0.000000000 21 6 0.000002516 -0.000001309 -0.000000000 22 1 -0.000000912 0.000002417 0.000000000 23 17 -0.000001012 -0.000000675 0.000000000 24 6 0.000000530 0.000001689 0.000000000 25 6 -0.000000086 0.000001109 0.000000000 26 1 -0.000002265 -0.000000048 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005755 RMS 0.000001677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005677 RMS 0.000000972 Search for a local minimum. Step number 31 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 31 DE= -1.62D-07 DEPred=-4.26D-09 R= 3.80D+01 Trust test= 3.80D+01 RLast= 1.13D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 -1 1 1 -1 1 1 -1 1 -1 1 -1 0 1 1 1 1 ITU= 1 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00093 0.00230 0.00230 0.00785 0.01162 Eigenvalues --- 0.01797 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.03813 Eigenvalues --- 0.04226 0.08834 0.10794 0.15318 0.15914 Eigenvalues --- 0.15978 0.16002 0.16021 0.18474 0.19203 Eigenvalues --- 0.21128 0.21627 0.22470 0.23765 0.23949 Eigenvalues --- 0.24560 0.24930 0.25119 0.25841 0.26421 Eigenvalues --- 0.30833 0.32817 0.32960 0.33678 0.34522 Eigenvalues --- 0.36781 0.39839 0.41826 0.43563 0.44052 Eigenvalues --- 0.45364 0.46546 0.47788 0.49260 0.49977 Eigenvalues --- 0.50066 0.51106 0.51311 0.52522 0.53720 Eigenvalues --- 0.59293 0.62340 0.62378 0.62710 0.63034 Eigenvalues --- 1.21422 1.36894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.47029008D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.09784 0.00000 0.90216 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00383326 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.55D-10 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27090 0.00000 0.00032 0.00000 0.00032 3.27122 R2 2.03917 -0.00000 -0.00024 0.00000 -0.00024 2.03893 R3 2.62010 0.00000 -0.00009 0.00000 -0.00009 2.62001 R4 2.62033 -0.00000 0.00012 0.00000 0.00012 2.62045 R5 2.67474 0.00000 -0.00043 0.00000 -0.00043 2.67431 R6 2.48108 0.00000 -0.00000 0.00000 -0.00000 2.48108 R7 2.67490 -0.00000 0.00006 0.00000 0.00006 2.67497 R8 2.60124 -0.00000 0.00007 0.00000 0.00007 2.60131 R9 2.22750 -0.00001 -0.00022 0.00000 -0.00022 2.22728 R10 5.55758 -0.00000 0.00029 0.00000 0.00029 5.55787 R11 2.04303 0.00000 0.00011 0.00000 0.00011 2.04314 R12 3.26954 0.00000 0.00034 0.00000 0.00034 3.26988 R13 2.60110 -0.00000 -0.00014 0.00000 -0.00014 2.60096 R14 2.04301 0.00000 0.00013 0.00000 0.00013 2.04315 R15 3.27142 0.00000 0.00023 0.00000 0.00023 3.27165 R16 2.22620 -0.00000 -0.00018 0.00000 -0.00018 2.22602 R17 2.47956 0.00000 0.00002 0.00000 0.00002 2.47958 R18 2.67575 0.00000 -0.00013 0.00000 -0.00013 2.67562 R19 2.67595 -0.00000 -0.00025 0.00000 -0.00025 2.67570 R20 2.03899 0.00000 -0.00023 0.00000 -0.00023 2.03876 R21 2.62007 0.00000 0.00005 0.00000 0.00005 2.62012 R22 2.62033 0.00000 -0.00002 0.00000 -0.00002 2.62032 R23 2.60046 -0.00000 -0.00017 0.00000 -0.00017 2.60029 R24 2.04258 0.00000 0.00007 0.00000 0.00007 2.04265 R25 3.27056 0.00000 0.00035 0.00000 0.00035 3.27092 R26 2.60126 0.00000 0.00003 0.00000 0.00003 2.60129 R27 2.04309 0.00000 0.00014 0.00000 0.00014 2.04323 A1 2.10108 -0.00000 0.00001 0.00000 0.00001 2.10109 A2 2.10111 0.00000 0.00009 0.00000 0.00009 2.10120 A3 2.08100 -0.00000 -0.00010 0.00000 -0.00010 2.08090 A4 2.11126 -0.00000 0.00057 0.00000 0.00057 2.11183 A5 2.06092 -0.00000 -0.00035 0.00000 -0.00035 2.06057 A6 2.11100 0.00000 -0.00021 0.00000 -0.00021 2.11079 A7 2.05973 0.00000 0.00000 0.00000 0.00000 2.05973 A8 2.12505 -0.00000 -0.00031 0.00000 -0.00031 2.12474 A9 2.09841 0.00000 0.00031 0.00000 0.00031 2.09872 A10 1.80451 -0.00000 -0.00255 0.00000 -0.00255 1.80196 A11 2.11383 -0.00000 -0.00005 0.00000 -0.00005 2.11378 A12 2.10845 0.00000 0.00003 0.00000 0.00003 2.10848 A13 2.06091 0.00000 0.00002 0.00000 0.00002 2.06093 A14 2.05765 -0.00000 -0.00027 0.00000 -0.00027 2.05738 A15 2.09816 0.00000 0.00031 0.00000 0.00031 2.09847 A16 2.12737 0.00000 -0.00004 0.00000 -0.00004 2.12733 A17 2.11405 -0.00000 -0.00012 0.00000 -0.00012 2.11393 A18 2.10837 0.00000 -0.00008 0.00000 -0.00008 2.10829 A19 2.06077 0.00000 0.00020 0.00000 0.00020 2.06096 A20 2.11236 0.00000 0.00003 0.00000 0.00003 2.11238 A21 2.11207 -0.00000 0.00021 0.00000 0.00021 2.11228 A22 2.05876 -0.00000 -0.00024 0.00000 -0.00024 2.05852 A23 2.10034 -0.00000 0.00015 0.00000 0.00015 2.10049 A24 2.10303 0.00000 0.00002 0.00000 0.00002 2.10305 A25 2.07982 -0.00000 -0.00017 0.00000 -0.00017 2.07964 A26 2.05771 -0.00000 0.00033 0.00000 0.00033 2.05804 A27 2.12610 0.00000 -0.00051 0.00000 -0.00051 2.12559 A28 2.09938 0.00000 0.00018 0.00000 0.00018 2.09955 A29 2.11475 -0.00000 0.00005 0.00000 0.00005 2.11480 A30 2.10877 -0.00000 0.00109 0.00000 0.00109 2.10986 A31 2.05967 0.00000 -0.00114 0.00000 -0.00114 2.05853 A32 2.26566 0.00000 -0.00597 0.00000 -0.00597 2.25969 A33 2.05740 -0.00000 -0.00015 0.00000 -0.00015 2.05725 A34 2.09921 0.00000 0.00024 0.00000 0.00024 2.09945 A35 2.12657 0.00000 -0.00009 0.00000 -0.00009 2.12649 A36 2.11446 -0.00000 -0.00006 0.00000 -0.00006 2.11441 A37 2.10829 0.00000 -0.00007 0.00000 -0.00007 2.10822 A38 2.06043 0.00000 0.00013 0.00000 0.00013 2.06056 A39 3.14071 -0.00000 0.00063 0.00000 0.00063 3.14133 A40 3.14108 -0.00000 -0.00022 0.00000 -0.00022 3.14085 A41 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.014309 0.001800 NO RMS Displacement 0.003837 0.001200 NO Predicted change in Energy=-5.808404D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.679636 1.673861 0.000000 2 6 0 1.619428 5.684976 0.000000 3 1 0 2.332782 6.494467 0.000000 4 6 0 -0.235684 3.579662 0.000000 5 6 0 1.156195 3.323879 0.000000 6 7 0 -1.104147 2.594999 0.000000 7 8 0 -1.883540 1.710857 0.000000 8 6 0 2.053126 4.368106 0.000000 9 1 0 3.108360 4.132657 0.000000 10 17 0 -2.367689 5.235888 0.000000 11 6 0 -0.664850 4.928569 0.000000 12 6 0 0.258214 5.949521 0.000000 13 1 0 -0.107993 6.966801 0.000000 14 17 0 2.211544 -2.220560 -0.000000 15 7 0 1.172081 -4.961087 -0.000000 16 8 0 2.022162 -5.776528 -0.000000 17 6 0 0.225841 -4.052060 -0.000000 18 6 0 -1.799120 -2.106548 -0.000000 19 1 0 -2.576034 -1.357981 0.000000 20 6 0 0.540014 -2.671477 -0.000000 21 6 0 -0.464440 -1.731006 -0.000000 22 1 0 -0.181563 -0.687755 -0.000000 23 17 0 -1.522967 -6.109725 -0.000000 24 6 0 -1.141034 -4.421495 -0.000000 25 6 0 -2.121400 -3.455187 -0.000000 26 1 0 -3.153424 -3.777658 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011567 0.000000 3 H 4.864652 1.078957 0.000000 4 C 2.701949 2.806027 3.884984 0.000000 5 C 1.731055 2.406110 3.381861 1.415186 0.000000 6 N 2.932224 4.118958 5.197916 1.312932 2.374954 7 O 3.563368 5.297586 6.376543 2.491559 3.441196 8 C 2.720009 1.386449 2.144672 2.420804 1.376552 9 H 2.843753 2.150956 2.485893 3.389459 2.113071 10 Cl 5.391555 4.012329 4.866050 2.699727 4.009181 11 C 4.011201 2.406258 3.381987 1.415533 2.427186 12 C 4.505742 1.386683 2.144948 2.420778 2.774953 13 H 5.586665 2.151060 2.486058 3.389545 3.856041 14 Cl 3.930578 7.927680 8.715870 6.295356 5.643985 15 N 6.654333 10.655458 11.514206 8.655992 8.284981 16 O 7.458259 11.468578 12.274926 9.624768 9.141516 17 C 5.907596 9.836258 10.754926 7.645665 7.434382 18 C 5.137435 8.508485 9.542016 5.897230 6.182510 19 H 5.225207 8.197875 9.260530 5.464207 5.987432 20 C 4.492293 8.425879 9.339622 6.299083 6.026937 21 C 4.023702 7.703201 8.688087 5.315593 5.308326 22 H 3.006874 6.622331 7.609615 4.267760 4.228807 23 Cl 8.416702 12.206131 13.180761 9.774524 9.806671 24 C 6.716364 10.476684 11.455375 8.052216 8.078866 25 C 6.383965 9.876051 10.901163 7.283202 7.529832 26 H 7.285432 10.598187 11.645385 7.914756 8.306903 6 7 8 9 10 6 N 0.000000 7 O 1.178627 0.000000 8 C 3.621088 4.749559 0.000000 9 H 4.484373 5.548349 1.081182 0.000000 10 Cl 2.927598 3.558124 4.505180 5.586074 0.000000 11 C 2.374559 3.440767 2.775160 3.856240 1.730348 12 C 3.620614 4.749041 2.392192 3.379989 2.721146 13 H 4.483857 5.547749 3.379889 4.286875 2.846451 14 Cl 5.846658 5.676773 6.590570 6.416202 8.750314 15 N 7.891492 7.338368 9.370703 9.297600 10.793899 16 O 8.936234 8.444846 10.144681 9.968540 11.855129 17 C 6.778810 6.136831 8.616157 8.677472 9.643255 18 C 4.752634 3.818338 7.533986 7.937950 7.364417 19 H 4.218116 3.145999 7.363233 7.903129 6.597160 20 C 5.517158 5.007840 7.200364 7.272733 8.425031 21 C 4.373048 3.722938 6.598281 6.866400 7.222186 22 H 3.409932 2.941099 5.527709 5.836092 6.314166 23 Cl 8.714794 7.828889 11.071287 11.240800 11.377016 24 C 7.016591 6.177139 9.351991 9.551485 9.734974 25 C 6.135108 5.171516 8.867389 9.215518 8.694564 26 H 6.694049 5.633506 9.667555 10.088757 9.047728 11 12 13 14 15 11 C 0.000000 12 C 1.376368 0.000000 13 H 2.112932 1.081187 0.000000 14 Cl 7.706081 8.400341 9.475645 0.000000 15 N 10.058808 10.948814 11.996379 2.931036 0.000000 16 O 11.037171 11.857982 12.920139 3.561008 1.177956 17 C 9.024690 10.001634 11.023917 2.701372 1.312136 18 C 7.125970 8.314618 9.229603 4.012284 4.120246 19 H 6.570642 7.837892 8.682927 4.864663 5.199109 20 C 7.694959 8.625603 9.660037 1.731282 2.375252 21 C 6.662590 7.714450 8.705108 2.720396 3.620997 22 H 5.637079 6.651830 7.654910 2.841910 4.482602 23 Cl 11.071599 12.190079 13.152859 5.391862 2.929617 24 C 9.362182 10.464983 11.435054 4.010473 2.375218 25 C 8.509342 9.701087 10.614690 4.505409 3.621429 26 H 9.054910 10.308117 11.167723 5.586361 4.484473 16 17 18 19 20 16 O 0.000000 17 C 2.490092 0.000000 18 C 5.298202 2.808110 0.000000 19 H 6.377065 3.886973 1.078864 0.000000 20 C 3.440655 1.415880 2.406386 3.381572 0.000000 21 C 4.748624 2.421524 1.386507 2.144290 1.376013 22 H 5.545450 3.388883 2.151619 2.486502 2.110883 23 Cl 3.560752 2.700428 4.012690 4.867034 4.009669 24 C 3.441209 1.415919 2.406669 3.382949 2.426620 25 C 4.749497 2.421941 1.386611 2.145918 2.774406 26 H 5.548168 3.390387 2.150987 2.487612 3.855531 21 22 23 24 25 21 C 0.000000 22 H 1.080922 0.000000 23 Cl 4.504848 5.585439 0.000000 24 C 2.774258 3.855049 1.730894 0.000000 25 C 2.391300 3.379593 2.721157 1.376542 0.000000 26 H 3.379263 4.287127 2.845510 2.112875 1.081231 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.220869 -2.067977 -0.000000 2 6 0 0.172709 -5.940190 -0.000000 3 1 0 0.664246 -6.900679 -0.000000 4 6 0 -1.105509 -3.442201 0.000000 5 6 0 0.306444 -3.537799 -0.000000 6 7 0 -1.704131 -2.273680 0.000000 7 8 0 -2.241243 -1.224551 0.000000 8 6 0 0.917956 -4.771067 -0.000000 9 1 0 1.998657 -4.803298 -0.000000 10 17 0 -3.580284 -4.521097 0.000000 11 6 0 -1.854270 -4.643488 0.000000 12 6 0 -1.211691 -5.860649 -0.000000 13 1 0 -1.817605 -6.756101 -0.000000 14 17 0 2.697347 1.574749 -0.000000 15 7 0 2.366304 4.487031 -0.000000 16 8 0 3.391320 5.067481 -0.000000 17 6 0 1.225007 3.839618 -0.000000 18 6 0 -1.217421 2.453967 0.000000 19 1 0 -2.155031 1.920267 0.000000 20 6 0 1.188781 2.424202 -0.000000 21 6 0 -0.016688 1.760683 0.000000 22 1 0 0.000000 0.679889 0.000000 23 17 0 0.038048 6.265198 0.000000 24 6 0 -0.008431 4.534928 0.000000 25 6 0 -1.196933 3.840427 0.000000 26 1 0 -2.117465 4.407596 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5288324 0.0835555 0.0721550 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1850.6426597431 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1850.6280000172 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27001 LenP2D= 59103. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.84D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 -0.000000 -0.005319 Ang= -0.61 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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(RwB97XD) = -2561.35288120 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 27001 LenP2D= 59103. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 -0.000022971 0.000044571 0.000000000 2 6 -0.000074946 -0.000057463 0.000000000 3 1 0.000056006 0.000069733 0.000000000 4 6 -0.000081760 0.000082503 0.000000000 5 6 0.000167054 -0.000131726 -0.000000000 6 7 0.000144117 0.000160696 0.000000000 7 8 -0.000109135 -0.000167869 -0.000000000 8 6 0.000016735 -0.000016780 -0.000000000 9 1 -0.000041947 0.000005227 0.000000000 10 17 0.000068983 0.000005108 -0.000000000 11 6 -0.000160275 0.000006462 0.000000000 12 6 0.000055913 0.000048295 0.000000000 13 1 0.000000743 -0.000051768 -0.000000000 14 17 -0.000035256 -0.000050590 -0.000000000 15 7 -0.000138744 0.000132492 0.000000000 16 8 0.000122145 -0.000122153 -0.000000000 17 6 0.000073006 -0.000006295 -0.000000000 18 6 0.000071842 -0.000017863 -0.000000000 19 1 -0.000053613 0.000065683 0.000000000 20 6 0.000118459 0.000029569 -0.000000000 21 6 0.000028126 0.000028363 0.000000000 22 1 -0.000135701 0.000015984 0.000000000 23 17 0.000009322 0.000058961 0.000000000 24 6 -0.000101223 -0.000135171 -0.000000000 25 6 -0.000028573 0.000002075 0.000000000 26 1 0.000051694 0.000001955 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167869 RMS 0.000068417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205118 RMS 0.000040524 Search for a local minimum. Step number 32 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 DE= -1.18D-06 DEPred=-5.81D-07 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 6.91D-03 DXNew= 8.4090D-02 2.0737D-02 Trust test= 2.03D+00 RLast= 6.91D-03 DXMaxT set to 5.00D-02 ITU= 1 0 -1 1 -1 -1 1 1 -1 1 1 -1 1 -1 1 -1 0 1 1 1 ITU= 1 1 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00073 0.00230 0.00230 0.01014 0.01162 Eigenvalues --- 0.01797 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.03777 Eigenvalues --- 0.04226 0.08955 0.12117 0.14667 0.15187 Eigenvalues --- 0.15948 0.16002 0.16021 0.16344 0.19404 Eigenvalues --- 0.21106 0.21241 0.22229 0.23770 0.23971 Eigenvalues --- 0.24445 0.24869 0.25125 0.25933 0.26582 Eigenvalues --- 0.28162 0.31592 0.32808 0.33024 0.34022 Eigenvalues --- 0.36292 0.39822 0.40715 0.43314 0.44014 Eigenvalues --- 0.45298 0.46370 0.47519 0.49182 0.49878 Eigenvalues --- 0.50166 0.51092 0.51501 0.52246 0.53756 Eigenvalues --- 0.59492 0.62341 0.62378 0.62697 0.62980 Eigenvalues --- 1.22074 1.36859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.14429366D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.00366 1.39975 -0.39608 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00366248 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.29D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27122 -0.00005 -0.00032 0.00001 -0.00031 3.27091 R2 2.03893 0.00009 0.00024 -0.00000 0.00024 2.03917 R3 2.62001 0.00002 0.00009 0.00000 0.00009 2.62010 R4 2.62045 -0.00001 -0.00012 0.00000 -0.00012 2.62033 R5 2.67431 0.00012 0.00042 0.00001 0.00043 2.67474 R6 2.48108 -0.00001 0.00000 0.00000 0.00000 2.48109 R7 2.67497 0.00002 -0.00007 0.00000 -0.00007 2.67490 R8 2.60131 -0.00002 -0.00007 -0.00000 -0.00007 2.60124 R9 2.22728 0.00021 0.00022 -0.00001 0.00021 2.22750 R10 5.55787 -0.00001 -0.00063 -0.00001 -0.00064 5.55723 R11 2.04314 -0.00004 -0.00011 0.00001 -0.00011 2.04303 R12 3.26988 -0.00007 -0.00035 0.00001 -0.00034 3.26955 R13 2.60096 0.00003 0.00014 -0.00000 0.00014 2.60110 R14 2.04315 -0.00005 -0.00013 0.00001 -0.00013 2.04302 R15 3.27165 -0.00005 -0.00023 0.00000 -0.00023 3.27142 R16 2.22602 0.00017 0.00018 -0.00001 0.00018 2.22619 R17 2.47958 -0.00002 -0.00002 0.00000 -0.00002 2.47956 R18 2.67562 0.00005 0.00013 0.00000 0.00013 2.67575 R19 2.67570 0.00008 0.00025 -0.00000 0.00024 2.67594 R20 2.03876 0.00008 0.00023 0.00000 0.00023 2.03899 R21 2.62012 -0.00002 -0.00005 0.00001 -0.00004 2.62008 R22 2.62032 0.00002 0.00001 0.00000 0.00002 2.62033 R23 2.60029 0.00010 0.00017 -0.00000 0.00017 2.60046 R24 2.04265 -0.00002 -0.00007 0.00001 -0.00006 2.04259 R25 3.27092 -0.00006 -0.00035 0.00000 -0.00035 3.27057 R26 2.60129 0.00000 -0.00003 0.00000 -0.00003 2.60126 R27 2.04323 -0.00005 -0.00014 0.00001 -0.00013 2.04310 A1 2.10109 -0.00000 -0.00001 0.00000 -0.00001 2.10108 A2 2.10120 -0.00001 -0.00009 0.00000 -0.00008 2.10111 A3 2.08090 0.00002 0.00010 -0.00000 0.00009 2.08100 A4 2.11183 -0.00008 -0.00057 0.00001 -0.00056 2.11127 A5 2.06057 0.00004 0.00036 -0.00001 0.00035 2.06091 A6 2.11079 0.00004 0.00021 0.00000 0.00021 2.11100 A7 2.05973 0.00001 0.00000 -0.00000 -0.00000 2.05973 A8 2.12474 0.00003 0.00031 -0.00000 0.00031 2.12505 A9 2.09872 -0.00004 -0.00031 0.00001 -0.00031 2.09841 A10 1.80196 -0.00002 0.00242 -0.00005 0.00237 1.80433 A11 2.11378 0.00001 0.00005 -0.00000 0.00005 2.11383 A12 2.10848 0.00000 -0.00003 0.00000 -0.00003 2.10845 A13 2.06093 -0.00001 -0.00002 -0.00000 -0.00002 2.06091 A14 2.05738 0.00005 0.00027 -0.00000 0.00026 2.05764 A15 2.09847 -0.00005 -0.00031 0.00001 -0.00030 2.09817 A16 2.12733 -0.00000 0.00004 -0.00000 0.00004 2.12737 A17 2.11393 0.00003 0.00012 -0.00000 0.00012 2.11405 A18 2.10829 0.00001 0.00008 0.00000 0.00008 2.10837 A19 2.06096 -0.00003 -0.00019 -0.00000 -0.00020 2.06077 A20 2.11238 -0.00000 -0.00003 0.00000 -0.00003 2.11236 A21 2.11228 -0.00002 -0.00021 -0.00000 -0.00021 2.11207 A22 2.05852 0.00002 0.00025 -0.00000 0.00024 2.05876 A23 2.10049 -0.00002 -0.00016 -0.00000 -0.00016 2.10033 A24 2.10305 0.00000 -0.00002 0.00000 -0.00001 2.10304 A25 2.07964 0.00002 0.00017 0.00000 0.00017 2.07982 A26 2.05804 -0.00005 -0.00034 -0.00001 -0.00035 2.05769 A27 2.12559 0.00008 0.00051 0.00001 0.00052 2.12611 A28 2.09955 -0.00003 -0.00018 0.00000 -0.00018 2.09938 A29 2.11480 -0.00000 -0.00005 -0.00000 -0.00006 2.11474 A30 2.10986 -0.00009 -0.00109 -0.00002 -0.00110 2.10875 A31 2.05853 0.00009 0.00114 0.00002 0.00116 2.05969 A32 2.25969 0.00007 0.00574 0.00002 0.00576 2.26546 A33 2.05725 0.00002 0.00015 -0.00001 0.00015 2.05740 A34 2.09945 -0.00003 -0.00024 0.00000 -0.00024 2.09921 A35 2.12649 0.00001 0.00009 0.00000 0.00009 2.12658 A36 2.11441 0.00003 0.00006 -0.00000 0.00005 2.11446 A37 2.10822 0.00000 0.00007 0.00000 0.00008 2.10829 A38 2.06056 -0.00003 -0.00013 -0.00000 -0.00013 2.06043 A39 3.14133 -0.00006 -0.00064 0.00006 -0.00059 3.14075 A40 3.14085 0.00001 0.00023 0.00000 0.00023 3.14108 A41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A42 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D45 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D46 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D49 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D50 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.013878 0.001800 NO RMS Displacement 0.003660 0.001200 NO Predicted change in Energy=-5.720863D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.677215 1.674198 0.000000 2 6 0 1.621639 5.685416 0.000000 3 1 0 2.335943 6.494237 0.000000 4 6 0 -0.235768 3.582400 0.000000 5 6 0 1.155996 3.324746 0.000000 6 7 0 -1.104976 2.598392 0.000000 7 8 0 -1.884595 1.714298 0.000000 8 6 0 2.053956 4.368040 0.000000 9 1 0 3.108891 4.131515 0.000000 10 17 0 -2.365901 5.241074 0.000000 11 6 0 -0.663617 4.931689 0.000000 12 6 0 0.260794 5.951521 0.000000 13 1 0 -0.104296 6.969130 0.000000 14 17 0 2.208767 -2.217474 -0.000000 15 7 0 1.174445 -4.959379 -0.000000 16 8 0 2.025971 -5.773447 -0.000000 17 6 0 0.226470 -4.052174 -0.000000 18 6 0 -1.802268 -2.110843 -0.000000 19 1 0 -2.580735 -1.363714 0.000000 20 6 0 0.538050 -2.670933 -0.000000 21 6 0 -0.468409 -1.732478 -0.000000 22 1 0 -0.188907 -0.688351 -0.000000 23 17 0 -1.518280 -6.113359 -0.000000 24 6 0 -1.139738 -4.424555 -0.000000 25 6 0 -2.121923 -3.460116 -0.000000 26 1 0 -3.153225 -3.784654 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011603 0.000000 3 H 4.864844 1.079084 0.000000 4 C 2.701989 2.805822 3.884906 0.000000 5 C 1.730890 2.406156 3.382004 1.415413 0.000000 6 N 2.931676 4.118756 5.197840 1.312934 2.374782 7 O 3.562036 5.297495 6.376579 2.491674 3.440747 8 C 2.720059 1.386498 2.144815 2.420757 1.376515 9 H 2.843959 2.150936 2.485941 3.389435 2.112977 10 Cl 5.391604 4.012220 4.865979 2.699753 4.009498 11 C 4.011327 2.406345 3.382147 1.415498 2.427603 12 C 4.505746 1.386618 2.144944 2.420601 2.775128 13 H 5.586600 2.150993 2.486019 3.389281 3.856147 14 Cl 3.927805 7.924670 8.712640 6.293988 5.641323 15 N 6.652602 10.654184 11.512358 8.657406 8.284145 16 O 7.455806 11.465995 12.271600 9.625349 9.139692 17 C 5.907283 9.837030 10.755309 7.648555 7.435252 18 C 5.141336 8.514975 9.548414 5.904824 6.188454 19 H 5.230588 8.206716 9.269365 5.473840 5.995400 20 C 4.491977 8.426312 9.339848 6.301029 6.027439 21 C 4.026058 7.706715 8.691561 5.319967 5.311705 22 H 3.010656 6.625933 7.613438 4.271008 4.232460 23 Cl 8.417674 12.209430 13.183570 9.780214 9.809668 24 C 6.717887 10.480301 11.458638 8.057822 8.082207 25 C 6.387067 9.882055 10.906957 7.290721 7.535191 26 H 7.289185 10.605732 11.652749 7.923701 8.313420 6 7 8 9 10 6 N 0.000000 7 O 1.178740 0.000000 8 C 3.620843 4.749161 0.000000 9 H 4.484099 5.547778 1.081125 0.000000 10 Cl 2.928088 3.559467 4.505255 5.586095 0.000000 11 C 2.374673 3.441278 2.775410 3.856435 1.730171 12 C 3.620608 4.749395 2.392246 3.379952 2.721077 13 H 4.483828 5.548219 3.379900 4.286797 2.846232 14 Cl 5.845807 5.675776 6.587333 6.412479 8.749716 15 N 7.894027 7.341368 9.368792 9.294430 10.797374 16 O 8.938150 8.447416 10.141526 9.963985 11.857833 17 C 6.782535 6.140749 8.616247 8.676469 9.648049 18 C 4.760579 3.826027 7.539654 7.942702 7.373491 19 H 4.228020 3.155752 7.371117 7.910081 6.608281 20 C 5.519540 5.009936 7.200355 7.272037 8.428095 21 C 4.377403 3.726372 6.601412 6.869023 7.227095 22 H 3.412017 2.940761 5.531502 5.840084 6.316438 23 Cl 8.721550 7.836223 11.073418 11.241359 11.386027 24 C 7.023033 6.183876 9.354646 9.552862 9.743093 25 C 6.143264 5.179853 8.872315 9.219233 8.704610 26 H 6.703626 5.643393 9.673735 10.093553 9.060002 11 12 13 14 15 11 C 0.000000 12 C 1.376442 0.000000 13 H 2.112820 1.081120 0.000000 14 Cl 7.704616 8.398040 9.473329 0.000000 15 N 10.060402 10.949086 11.996854 2.930505 0.000000 16 O 11.037835 11.857096 12.919416 3.560668 1.178051 17 C 9.027848 10.003754 11.026267 2.701041 1.312126 18 C 7.133988 8.322136 9.237372 4.012452 4.120069 19 H 6.580839 7.847736 8.693046 4.865001 5.199055 20 C 7.697003 8.626910 9.661440 1.731161 2.375285 21 C 6.667025 7.718522 8.709223 2.720752 3.621029 22 H 5.640053 6.655083 7.657949 2.843775 4.483347 23 Cl 11.078065 12.195345 13.158681 5.391549 2.929580 24 C 9.368350 10.470169 11.440638 4.010448 2.375180 25 C 8.517572 9.708566 10.622617 4.505444 3.621302 26 H 9.064920 10.317394 11.177649 5.586324 4.484273 16 17 18 19 20 16 O 0.000000 17 C 2.490177 0.000000 18 C 5.298120 2.807943 0.000000 19 H 6.377106 3.886929 1.078987 0.000000 20 C 3.440858 1.415948 2.406406 3.381663 0.000000 21 C 4.748827 2.421538 1.386485 2.144274 1.376102 22 H 5.546520 3.389372 2.150911 2.485348 2.111658 23 Cl 3.560513 2.700489 4.012578 4.867025 4.009837 24 C 3.441108 1.416049 2.406700 3.383078 2.426966 25 C 4.749371 2.421876 1.386620 2.146021 2.774575 26 H 5.547916 3.390267 2.150983 2.487708 3.855631 21 22 23 24 25 21 C 0.000000 22 H 1.080890 0.000000 23 Cl 4.504925 5.585512 0.000000 24 C 2.774520 3.855295 1.730709 0.000000 25 C 2.391410 3.379235 2.721045 1.376528 0.000000 26 H 3.379300 4.286522 2.845332 2.112724 1.081161 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.197087 -2.079315 0.000000 2 6 0 0.113640 -5.941840 0.000000 3 1 0 0.596371 -6.906927 0.000000 4 6 0 -1.141649 -3.432481 0.000000 5 6 0 0.269617 -3.540745 0.000000 6 7 0 -1.729120 -2.258312 -0.000000 7 8 0 -2.255653 -1.203707 -0.000000 8 6 0 0.869657 -4.779594 0.000000 9 1 0 1.949957 -4.821811 0.000000 10 17 0 -3.626199 -4.488735 -0.000000 11 6 0 -1.901539 -4.626717 0.000000 12 6 0 -1.269912 -5.849681 0.000000 13 1 0 -1.884001 -6.739464 0.000000 14 17 0 2.709868 1.545482 0.000000 15 7 0 2.414092 4.461022 0.000000 16 8 0 3.446063 5.029212 0.000000 17 6 0 1.264995 3.827578 -0.000000 18 6 0 -1.194121 2.472110 -0.000000 19 1 0 -2.138297 1.949862 -0.000000 20 6 0 1.211550 2.412639 0.000000 21 6 0 -0.002094 1.764005 -0.000000 22 1 0 -0.000000 0.683118 -0.000000 23 17 0 0.107848 6.267589 -0.000000 24 6 0 0.040166 4.538203 -0.000000 25 6 0 -1.156687 3.858225 -0.000000 26 1 0 -2.070115 4.436636 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5292683 0.0834896 0.0721140 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1850.4668432171 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1850.4521897987 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26999 LenP2D= 59091. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.85D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999987 -0.000000 0.000000 0.005193 Ang= 0.60 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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(RwB97XD) = -2561.35288007 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0022 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26999 LenP2D= 59091. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 17 0.000000059 0.000000121 0.000000000 2 6 0.000001030 -0.000000055 -0.000000000 3 1 0.000000953 -0.000000718 -0.000000000 4 6 -0.000001046 0.000000665 0.000000000 5 6 0.000001376 -0.000000926 -0.000000000 6 7 0.000001000 0.000001145 0.000000000 7 8 0.000000275 -0.000000214 -0.000000000 8 6 0.000000644 -0.000000437 -0.000000000 9 1 0.000000348 -0.000000402 -0.000000000 10 17 0.000000659 0.000000445 -0.000000000 11 6 0.000001334 -0.000000667 -0.000000000 12 6 0.000001334 0.000000225 -0.000000000 13 1 0.000001323 -0.000000372 -0.000000000 14 17 -0.000000707 -0.000000072 0.000000000 15 7 -0.000001510 0.000000278 0.000000000 16 8 -0.000000925 -0.000000501 0.000000000 17 6 -0.000000537 -0.000000702 -0.000000000 18 6 -0.000001060 -0.000000391 0.000000000 19 1 -0.000000182 0.000000558 0.000000000 20 6 -0.000000483 0.000000374 0.000000000 21 6 -0.000000643 0.000000578 0.000000000 22 1 0.000000288 -0.000001094 -0.000000000 23 17 -0.000001244 0.000000216 0.000000000 24 6 -0.000000795 0.000000389 0.000000000 25 6 -0.000001104 0.000000928 0.000000000 26 1 -0.000000386 0.000000630 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001510 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001372 RMS 0.000000305 Search for a local minimum. Step number 33 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 DE= 1.13D-06 DEPred=-5.72D-07 R=-1.98D+00 Trust test=-1.98D+00 RLast= 6.69D-03 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 1 -1 -1 1 1 -1 1 1 -1 1 -1 1 -1 0 1 1 ITU= 1 1 1 1 1 1 -1 0 0 1 0 1 0 Eigenvalues --- 0.00104 0.00230 0.00230 0.00918 0.01162 Eigenvalues --- 0.01797 0.02132 0.02204 0.02208 0.02283 Eigenvalues --- 0.02300 0.02309 0.02336 0.02389 0.02390 Eigenvalues --- 0.02416 0.02465 0.02473 0.02484 0.02486 Eigenvalues --- 0.02486 0.02494 0.02521 0.02560 0.03294 Eigenvalues --- 0.04226 0.08927 0.11784 0.15196 0.15508 Eigenvalues --- 0.15881 0.15995 0.16018 0.17592 0.19063 Eigenvalues --- 0.20356 0.21478 0.22214 0.23759 0.23980 Eigenvalues --- 0.24396 0.24880 0.25117 0.25984 0.26536 Eigenvalues --- 0.30094 0.31615 0.32804 0.33045 0.34089 Eigenvalues --- 0.36850 0.39784 0.41129 0.42874 0.44067 Eigenvalues --- 0.45353 0.46372 0.47568 0.49197 0.49950 Eigenvalues --- 0.50266 0.51055 0.51447 0.52393 0.53925 Eigenvalues --- 0.59458 0.62330 0.62375 0.62707 0.62996 Eigenvalues --- 1.20849 1.36860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.98792768D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00344 0.99656 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.33D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27091 -0.00000 0.00031 -0.00031 -0.00000 3.27091 R2 2.03917 -0.00000 -0.00024 0.00024 -0.00000 2.03917 R3 2.62010 -0.00000 -0.00009 0.00009 -0.00000 2.62010 R4 2.62033 -0.00000 0.00012 -0.00012 -0.00000 2.62033 R5 2.67474 0.00000 -0.00043 0.00043 0.00000 2.67475 R6 2.48109 -0.00000 -0.00000 0.00000 -0.00000 2.48108 R7 2.67490 -0.00000 0.00007 -0.00007 -0.00000 2.67490 R8 2.60124 -0.00000 0.00007 -0.00007 -0.00000 2.60124 R9 2.22750 0.00000 -0.00021 0.00021 -0.00000 2.22750 R10 5.55723 -0.00000 0.00064 -0.00066 -0.00002 5.55721 R11 2.04303 -0.00000 0.00011 -0.00011 -0.00000 2.04303 R12 3.26955 0.00000 0.00033 -0.00033 0.00000 3.26955 R13 2.60110 0.00000 -0.00014 0.00014 0.00000 2.60110 R14 2.04302 -0.00000 0.00013 -0.00013 -0.00000 2.04302 R15 3.27142 -0.00000 0.00023 -0.00023 -0.00000 3.27142 R16 2.22619 0.00000 -0.00018 0.00018 0.00000 2.22619 R17 2.47956 -0.00000 0.00002 -0.00002 -0.00000 2.47956 R18 2.67575 0.00000 -0.00013 0.00013 -0.00000 2.67575 R19 2.67594 0.00000 -0.00024 0.00024 0.00000 2.67594 R20 2.03899 -0.00000 -0.00023 0.00023 -0.00000 2.03899 R21 2.62008 0.00000 0.00004 -0.00004 -0.00000 2.62008 R22 2.62033 -0.00000 -0.00002 0.00002 -0.00000 2.62033 R23 2.60046 -0.00000 -0.00017 0.00017 -0.00000 2.60045 R24 2.04259 -0.00000 0.00006 -0.00006 -0.00000 2.04258 R25 3.27057 0.00000 0.00035 -0.00035 0.00000 3.27057 R26 2.60126 0.00000 0.00003 -0.00003 0.00000 2.60126 R27 2.04310 -0.00000 0.00013 -0.00013 -0.00000 2.04310 A1 2.10108 -0.00000 0.00001 -0.00001 -0.00000 2.10108 A2 2.10111 0.00000 0.00008 -0.00008 0.00000 2.10111 A3 2.08100 -0.00000 -0.00009 0.00009 -0.00000 2.08099 A4 2.11127 -0.00000 0.00056 -0.00056 -0.00001 2.11127 A5 2.06091 -0.00000 -0.00035 0.00035 0.00000 2.06091 A6 2.11100 0.00000 -0.00021 0.00022 0.00001 2.11100 A7 2.05973 0.00000 0.00000 -0.00000 0.00000 2.05973 A8 2.12505 0.00000 -0.00031 0.00031 0.00000 2.12505 A9 2.09841 -0.00000 0.00031 -0.00031 -0.00000 2.09841 A10 1.80433 -0.00000 -0.00236 0.00240 0.00004 1.80437 A11 2.11383 0.00000 -0.00005 0.00005 0.00000 2.11383 A12 2.10845 -0.00000 0.00003 -0.00003 -0.00000 2.10845 A13 2.06091 0.00000 0.00002 -0.00002 0.00000 2.06091 A14 2.05764 -0.00000 -0.00026 0.00026 -0.00000 2.05764 A15 2.09817 -0.00000 0.00030 -0.00030 0.00000 2.09817 A16 2.12737 0.00000 -0.00004 0.00004 0.00000 2.12737 A17 2.11405 0.00000 -0.00012 0.00012 -0.00000 2.11405 A18 2.10837 -0.00000 -0.00008 0.00008 -0.00000 2.10837 A19 2.06077 -0.00000 0.00020 -0.00020 0.00000 2.06077 A20 2.11236 -0.00000 0.00003 -0.00003 -0.00000 2.11236 A21 2.11207 0.00000 0.00021 -0.00021 0.00000 2.11207 A22 2.05876 -0.00000 -0.00024 0.00024 -0.00000 2.05876 A23 2.10033 -0.00000 0.00016 -0.00016 -0.00000 2.10033 A24 2.10304 0.00000 0.00001 -0.00001 0.00000 2.10304 A25 2.07982 -0.00000 -0.00017 0.00017 -0.00000 2.07982 A26 2.05769 0.00000 0.00035 -0.00034 0.00000 2.05770 A27 2.12611 -0.00000 -0.00052 0.00052 -0.00000 2.12611 A28 2.09938 0.00000 0.00018 -0.00018 0.00000 2.09938 A29 2.11474 0.00000 0.00006 -0.00005 0.00000 2.11475 A30 2.10875 0.00000 0.00110 -0.00109 0.00001 2.10876 A31 2.05969 -0.00000 -0.00116 0.00115 -0.00001 2.05968 A32 2.26546 0.00000 -0.00574 0.00577 0.00003 2.26548 A33 2.05740 -0.00000 -0.00015 0.00015 -0.00000 2.05740 A34 2.09921 0.00000 0.00024 -0.00023 0.00000 2.09921 A35 2.12658 -0.00000 -0.00009 0.00009 -0.00000 2.12657 A36 2.11446 -0.00000 -0.00005 0.00005 0.00000 2.11446 A37 2.10829 0.00000 -0.00008 0.00008 0.00000 2.10829 A38 2.06043 -0.00000 0.00013 -0.00013 -0.00000 2.06043 A39 3.14075 -0.00000 0.00058 -0.00060 -0.00002 3.14073 A40 3.14108 -0.00000 -0.00023 0.00022 -0.00000 3.14108 A41 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A42 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D42 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D43 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D45 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D49 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000097 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-3.678745D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.7309 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0791 -DE/DX = 0.0 ! ! R3 R(2,8) 1.3865 -DE/DX = 0.0 ! ! R4 R(2,12) 1.3866 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4154 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3129 -DE/DX = 0.0 ! ! R7 R(4,11) 1.4155 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3765 -DE/DX = 0.0 ! ! R9 R(6,7) 1.1787 -DE/DX = 0.0 ! ! R10 R(7,22) 2.9408 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R12 R(10,11) 1.7302 -DE/DX = 0.0 ! ! R13 R(11,12) 1.3764 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0811 -DE/DX = 0.0 ! ! R15 R(14,20) 1.7312 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1781 -DE/DX = 0.0 ! ! R17 R(15,17) 1.3121 -DE/DX = 0.0 ! ! R18 R(17,20) 1.4159 -DE/DX = 0.0 ! ! R19 R(17,24) 1.416 -DE/DX = 0.0 ! ! R20 R(18,19) 1.079 -DE/DX = 0.0 ! ! R21 R(18,21) 1.3865 -DE/DX = 0.0 ! ! R22 R(18,25) 1.3866 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3761 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0809 -DE/DX = 0.0 ! ! R25 R(23,24) 1.7307 -DE/DX = 0.0 ! ! R26 R(24,25) 1.3765 -DE/DX = 0.0 ! ! R27 R(25,26) 1.0812 -DE/DX = 0.0 ! ! A1 A(3,2,8) 120.3829 -DE/DX = 0.0 ! ! A2 A(3,2,12) 120.3849 -DE/DX = 0.0 ! ! A3 A(8,2,12) 119.2322 -DE/DX = 0.0 ! ! A4 A(5,4,6) 120.967 -DE/DX = 0.0 ! ! A5 A(5,4,11) 118.0817 -DE/DX = 0.0 ! ! A6 A(6,4,11) 120.9513 -DE/DX = 0.0 ! ! A7 A(1,5,4) 118.0136 -DE/DX = 0.0 ! ! A8 A(1,5,8) 121.7562 -DE/DX = 0.0 ! ! A9 A(4,5,8) 120.2302 -DE/DX = 0.0 ! ! A10 A(6,7,22) 103.3804 -DE/DX = 0.0 ! ! A11 A(2,8,5) 121.1135 -DE/DX = 0.0 ! ! A12 A(2,8,9) 120.8052 -DE/DX = 0.0 ! ! A13 A(5,8,9) 118.0813 -DE/DX = 0.0 ! ! A14 A(4,11,10) 117.8943 -DE/DX = 0.0 ! ! A15 A(4,11,12) 120.2164 -DE/DX = 0.0 ! ! A16 A(10,11,12) 121.8893 -DE/DX = 0.0 ! ! A17 A(2,12,11) 121.126 -DE/DX = 0.0 ! ! A18 A(2,12,13) 120.8008 -DE/DX = 0.0 ! ! A19 A(11,12,13) 118.0732 -DE/DX = 0.0 ! ! A20 A(15,17,20) 121.0291 -DE/DX = 0.0 ! ! A21 A(15,17,24) 121.0125 -DE/DX = 0.0 ! ! A22 A(20,17,24) 117.9584 -DE/DX = 0.0 ! ! A23 A(19,18,21) 120.3401 -DE/DX = 0.0 ! ! A24 A(19,18,25) 120.4951 -DE/DX = 0.0 ! ! A25 A(21,18,25) 119.1648 -DE/DX = 0.0 ! ! A26 A(14,20,17) 117.8971 -DE/DX = 0.0 ! ! A27 A(14,20,21) 121.8174 -DE/DX = 0.0 ! ! A28 A(17,20,21) 120.2855 -DE/DX = 0.0 ! ! A29 A(18,21,20) 121.1659 -DE/DX = 0.0 ! ! A30 A(18,21,22) 120.8227 -DE/DX = 0.0 ! ! A31 A(20,21,22) 118.0114 -DE/DX = 0.0 ! ! A32 A(7,22,21) 129.8011 -DE/DX = 0.0 ! ! A33 A(17,24,23) 117.8804 -DE/DX = 0.0 ! ! A34 A(17,24,25) 120.2758 -DE/DX = 0.0 ! ! A35 A(23,24,25) 121.8438 -DE/DX = 0.0 ! ! A36 A(18,25,24) 121.1496 -DE/DX = 0.0 ! ! A37 A(18,25,26) 120.7963 -DE/DX = 0.0 ! ! A38 A(24,25,26) 118.0542 -DE/DX = 0.0 ! ! A39 L(4,6,7,14,-1) 179.9515 -DE/DX = 0.0 ! ! A40 L(16,15,17,14,-1) 179.9707 -DE/DX = 0.0 ! ! A41 L(4,6,7,14,-2) 180.0 -DE/DX = 0.0 ! ! A42 L(16,15,17,14,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(3,2,8,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,2,8,9) 0.0 -DE/DX = 0.0 ! ! D3 D(12,2,8,5) 0.0 -DE/DX = 0.0 ! ! D4 D(12,2,8,9) 180.0 -DE/DX = 0.0 ! ! D5 D(3,2,12,11) 180.0 -DE/DX = 0.0 ! ! D6 D(3,2,12,13) 0.0 -DE/DX = 0.0 ! ! D7 D(8,2,12,11) 0.0 -DE/DX = 0.0 ! ! D8 D(8,2,12,13) 180.0 -DE/DX = 0.0 ! ! D9 D(6,4,5,1) 0.0 -DE/DX = 0.0 ! ! D10 D(6,4,5,8) 180.0 -DE/DX = 0.0 ! ! D11 D(11,4,5,1) 180.0 -DE/DX = 0.0 ! ! D12 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D13 D(5,4,7,22) 0.0 -DE/DX = 0.0 ! ! D14 D(11,4,7,22) 180.0 -DE/DX = 0.0 ! ! D15 D(5,4,11,10) 180.0 -DE/DX = 0.0 ! ! D16 D(5,4,11,12) 0.0 -DE/DX = 0.0 ! ! D17 D(6,4,11,10) 0.0 -DE/DX = 0.0 ! ! D18 D(6,4,11,12) 180.0 -DE/DX = 0.0 ! ! D19 D(1,5,8,2) 180.0 -DE/DX = 0.0 ! ! D20 D(1,5,8,9) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,8,2) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D23 D(6,7,22,21) 180.0 -DE/DX = 0.0 ! ! D24 D(4,11,12,2) 0.0 -DE/DX = 0.0 ! ! D25 D(4,11,12,13) 180.0 -DE/DX = 0.0 ! ! D26 D(10,11,12,2) 180.0 -DE/DX = 0.0 ! ! D27 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D28 D(15,17,20,14) 0.0 -DE/DX = 0.0 ! ! D29 D(15,17,20,21) 180.0 -DE/DX = 0.0 ! ! D30 D(24,17,20,14) 180.0 -DE/DX = 0.0 ! ! D31 D(24,17,20,21) 0.0 -DE/DX = 0.0 ! ! D32 D(15,17,24,23) 0.0 -DE/DX = 0.0 ! ! D33 D(15,17,24,25) 180.0 -DE/DX = 0.0 ! ! D34 D(20,17,24,23) 180.0 -DE/DX = 0.0 ! ! D35 D(20,17,24,25) 0.0 -DE/DX = 0.0 ! ! D36 D(19,18,21,20) 180.0 -DE/DX = 0.0 ! ! D37 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D38 D(25,18,21,20) 0.0 -DE/DX = 0.0 ! ! D39 D(25,18,21,22) 180.0 -DE/DX = 0.0 ! ! D40 D(19,18,25,24) 180.0 -DE/DX = 0.0 ! ! D41 D(19,18,25,26) 0.0 -DE/DX = 0.0 ! ! D42 D(21,18,25,24) 0.0 -DE/DX = 0.0 ! ! D43 D(21,18,25,26) 180.0 -DE/DX = 0.0 ! ! D44 D(14,20,21,18) 180.0 -DE/DX = 0.0 ! ! D45 D(14,20,21,22) 0.0 -DE/DX = 0.0 ! ! D46 D(17,20,21,18) 0.0 -DE/DX = 0.0 ! ! D47 D(17,20,21,22) 180.0 -DE/DX = 0.0 ! ! D48 D(18,21,22,7) 0.0 -DE/DX = 0.0 ! ! D49 D(20,21,22,7) 180.0 -DE/DX = 0.0 ! ! D50 D(17,24,25,18) 0.0 -DE/DX = 0.0 ! ! D51 D(17,24,25,26) 180.0 -DE/DX = 0.0 ! ! D52 D(23,24,25,18) 180.0 -DE/DX = 0.0 ! ! D53 D(23,24,25,26) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.677215 1.674198 0.000000 2 6 0 1.621639 5.685416 0.000000 3 1 0 2.335943 6.494237 0.000000 4 6 0 -0.235768 3.582400 0.000000 5 6 0 1.155996 3.324746 0.000000 6 7 0 -1.104976 2.598392 0.000000 7 8 0 -1.884595 1.714298 0.000000 8 6 0 2.053956 4.368040 0.000000 9 1 0 3.108891 4.131515 0.000000 10 17 0 -2.365901 5.241074 0.000000 11 6 0 -0.663617 4.931689 0.000000 12 6 0 0.260794 5.951521 0.000000 13 1 0 -0.104296 6.969130 0.000000 14 17 0 2.208767 -2.217474 -0.000000 15 7 0 1.174445 -4.959379 -0.000000 16 8 0 2.025971 -5.773447 -0.000000 17 6 0 0.226470 -4.052174 -0.000000 18 6 0 -1.802268 -2.110843 -0.000000 19 1 0 -2.580735 -1.363714 0.000000 20 6 0 0.538050 -2.670933 -0.000000 21 6 0 -0.468409 -1.732478 -0.000000 22 1 0 -0.188907 -0.688351 -0.000000 23 17 0 -1.518280 -6.113359 -0.000000 24 6 0 -1.139738 -4.424555 -0.000000 25 6 0 -2.121923 -3.460116 -0.000000 26 1 0 -3.153225 -3.784654 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011603 0.000000 3 H 4.864844 1.079084 0.000000 4 C 2.701989 2.805822 3.884906 0.000000 5 C 1.730890 2.406156 3.382004 1.415413 0.000000 6 N 2.931676 4.118756 5.197840 1.312934 2.374782 7 O 3.562036 5.297495 6.376579 2.491674 3.440747 8 C 2.720059 1.386498 2.144815 2.420757 1.376515 9 H 2.843959 2.150936 2.485941 3.389435 2.112977 10 Cl 5.391604 4.012220 4.865979 2.699753 4.009498 11 C 4.011327 2.406345 3.382147 1.415498 2.427603 12 C 4.505746 1.386618 2.144944 2.420601 2.775128 13 H 5.586600 2.150993 2.486019 3.389281 3.856147 14 Cl 3.927805 7.924670 8.712640 6.293988 5.641323 15 N 6.652602 10.654184 11.512358 8.657406 8.284145 16 O 7.455806 11.465995 12.271600 9.625349 9.139692 17 C 5.907283 9.837030 10.755309 7.648555 7.435252 18 C 5.141336 8.514975 9.548414 5.904824 6.188454 19 H 5.230588 8.206716 9.269365 5.473840 5.995400 20 C 4.491977 8.426312 9.339848 6.301029 6.027439 21 C 4.026058 7.706715 8.691561 5.319967 5.311705 22 H 3.010656 6.625933 7.613438 4.271008 4.232460 23 Cl 8.417674 12.209430 13.183570 9.780214 9.809668 24 C 6.717887 10.480301 11.458638 8.057822 8.082207 25 C 6.387067 9.882055 10.906957 7.290721 7.535191 26 H 7.289185 10.605732 11.652749 7.923701 8.313420 6 7 8 9 10 6 N 0.000000 7 O 1.178740 0.000000 8 C 3.620843 4.749161 0.000000 9 H 4.484099 5.547778 1.081125 0.000000 10 Cl 2.928088 3.559467 4.505255 5.586095 0.000000 11 C 2.374673 3.441278 2.775410 3.856435 1.730171 12 C 3.620608 4.749395 2.392246 3.379952 2.721077 13 H 4.483828 5.548219 3.379900 4.286797 2.846232 14 Cl 5.845807 5.675776 6.587333 6.412479 8.749716 15 N 7.894027 7.341368 9.368792 9.294430 10.797374 16 O 8.938150 8.447416 10.141526 9.963985 11.857833 17 C 6.782535 6.140749 8.616247 8.676469 9.648049 18 C 4.760579 3.826027 7.539654 7.942702 7.373491 19 H 4.228020 3.155752 7.371117 7.910081 6.608281 20 C 5.519540 5.009936 7.200355 7.272037 8.428095 21 C 4.377403 3.726372 6.601412 6.869023 7.227095 22 H 3.412017 2.940761 5.531502 5.840084 6.316438 23 Cl 8.721550 7.836223 11.073418 11.241359 11.386027 24 C 7.023033 6.183876 9.354646 9.552862 9.743093 25 C 6.143264 5.179853 8.872315 9.219233 8.704610 26 H 6.703626 5.643393 9.673735 10.093553 9.060002 11 12 13 14 15 11 C 0.000000 12 C 1.376442 0.000000 13 H 2.112820 1.081120 0.000000 14 Cl 7.704616 8.398040 9.473329 0.000000 15 N 10.060402 10.949086 11.996854 2.930505 0.000000 16 O 11.037835 11.857096 12.919416 3.560668 1.178051 17 C 9.027848 10.003754 11.026267 2.701041 1.312126 18 C 7.133988 8.322136 9.237372 4.012452 4.120069 19 H 6.580839 7.847736 8.693046 4.865001 5.199055 20 C 7.697003 8.626910 9.661440 1.731161 2.375285 21 C 6.667025 7.718522 8.709223 2.720752 3.621029 22 H 5.640053 6.655083 7.657949 2.843775 4.483347 23 Cl 11.078065 12.195345 13.158681 5.391549 2.929580 24 C 9.368350 10.470169 11.440638 4.010448 2.375180 25 C 8.517572 9.708566 10.622617 4.505444 3.621302 26 H 9.064920 10.317394 11.177649 5.586324 4.484273 16 17 18 19 20 16 O 0.000000 17 C 2.490177 0.000000 18 C 5.298120 2.807943 0.000000 19 H 6.377106 3.886929 1.078987 0.000000 20 C 3.440858 1.415948 2.406406 3.381663 0.000000 21 C 4.748827 2.421538 1.386485 2.144274 1.376102 22 H 5.546520 3.389372 2.150911 2.485348 2.111658 23 Cl 3.560513 2.700489 4.012578 4.867025 4.009837 24 C 3.441108 1.416049 2.406700 3.383078 2.426966 25 C 4.749371 2.421876 1.386620 2.146021 2.774575 26 H 5.547916 3.390267 2.150983 2.487708 3.855631 21 22 23 24 25 21 C 0.000000 22 H 1.080890 0.000000 23 Cl 4.504925 5.585512 0.000000 24 C 2.774520 3.855295 1.730709 0.000000 25 C 2.391410 3.379235 2.721045 1.376528 0.000000 26 H 3.379300 4.286522 2.845332 2.112724 1.081161 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.197087 -2.079315 0.000000 2 6 0 0.113640 -5.941840 0.000000 3 1 0 0.596371 -6.906927 0.000000 4 6 0 -1.141649 -3.432481 0.000000 5 6 0 0.269617 -3.540745 0.000000 6 7 0 -1.729120 -2.258312 -0.000000 7 8 0 -2.255653 -1.203707 -0.000000 8 6 0 0.869657 -4.779594 0.000000 9 1 0 1.949957 -4.821811 0.000000 10 17 0 -3.626199 -4.488735 -0.000000 11 6 0 -1.901539 -4.626717 0.000000 12 6 0 -1.269912 -5.849681 0.000000 13 1 0 -1.884001 -6.739464 0.000000 14 17 0 2.709868 1.545482 0.000000 15 7 0 2.414092 4.461022 0.000000 16 8 0 3.446063 5.029212 0.000000 17 6 0 1.264995 3.827578 -0.000000 18 6 0 -1.194121 2.472110 -0.000000 19 1 0 -2.138297 1.949862 -0.000000 20 6 0 1.211550 2.412639 0.000000 21 6 0 -0.002094 1.764005 -0.000000 22 1 0 -0.000000 0.683118 -0.000000 23 17 0 0.107848 6.267589 -0.000000 24 6 0 0.040166 4.538203 -0.000000 25 6 0 -1.156687 3.858225 -0.000000 26 1 0 -2.070115 4.436636 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5292683 0.0834896 0.0721140 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (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 -- -101.71925-101.71793-101.71394-101.71320 -19.39323 Alpha occ. eigenvalues -- -19.38685 -14.60883 -14.60270 -10.41100 -10.40551 Alpha occ. eigenvalues -- -10.37026 -10.37022 -10.36495 -10.36491 -10.31754 Alpha occ. eigenvalues -- -10.31751 -10.31239 -10.31175 -10.29805 -10.29226 Alpha occ. eigenvalues -- -9.60451 -9.60327 -9.59925 -9.59853 -7.35106 Alpha occ. eigenvalues -- -7.34984 -7.34579 -7.34509 -7.34225 -7.34211 Alpha occ. eigenvalues -- -7.34096 -7.34090 -7.33698 -7.33688 -7.33623 Alpha occ. eigenvalues -- -7.33618 -1.33938 -1.33333 -1.06799 -1.06247 Alpha occ. eigenvalues -- -0.99622 -0.99108 -0.97698 -0.97164 -0.94211 Alpha occ. eigenvalues -- -0.93687 -0.84945 -0.84418 -0.82242 -0.81687 Alpha occ. eigenvalues -- -0.73308 -0.72773 -0.71580 -0.70955 -0.67760 Alpha occ. eigenvalues -- -0.67151 -0.63327 -0.63076 -0.62687 -0.62479 Alpha occ. eigenvalues -- -0.60283 -0.59731 -0.57026 -0.56399 -0.55609 Alpha occ. eigenvalues -- -0.55031 -0.53991 -0.53470 -0.52399 -0.51854 Alpha occ. eigenvalues -- -0.48961 -0.48415 -0.47035 -0.47033 -0.46536 Alpha occ. eigenvalues -- -0.46489 -0.42467 -0.42279 -0.41921 -0.41782 Alpha occ. eigenvalues -- -0.41670 -0.41200 -0.40252 -0.39673 -0.34111 Alpha occ. eigenvalues -- -0.33610 -0.26896 -0.26291 Alpha virt. eigenvalues -- -0.07389 -0.06680 0.02771 0.03296 0.05411 Alpha virt. eigenvalues -- 0.05967 0.06426 0.07087 0.11226 0.12044 Alpha virt. eigenvalues -- 0.12491 0.13799 0.14203 0.15537 0.16223 Alpha virt. eigenvalues -- 0.17601 0.18085 0.19476 0.19850 0.19917 Alpha virt. eigenvalues -- 0.20422 0.20462 0.22322 0.22525 0.24280 Alpha virt. eigenvalues -- 0.24662 0.26640 0.26762 0.26821 0.27109 Alpha virt. eigenvalues -- 0.27281 0.27308 0.28471 0.28756 0.30219 Alpha virt. eigenvalues -- 0.30357 0.30747 0.31024 0.31357 0.31851 Alpha virt. eigenvalues -- 0.31909 0.32187 0.32746 0.33305 0.33784 Alpha virt. eigenvalues -- 0.35404 0.35859 0.36980 0.37667 0.37824 Alpha virt. eigenvalues -- 0.38940 0.38960 0.39657 0.39778 0.39800 Alpha virt. eigenvalues -- 0.40445 0.40629 0.41226 0.41448 0.42560 Alpha virt. eigenvalues -- 0.42898 0.43150 0.43394 0.43672 0.44033 Alpha virt. eigenvalues -- 0.44468 0.44960 0.45920 0.46085 0.46608 Alpha virt. eigenvalues -- 0.47298 0.47712 0.48119 0.48364 0.48974 Alpha virt. eigenvalues -- 0.49305 0.49474 0.50028 0.50760 0.50841 Alpha virt. eigenvalues -- 0.51206 0.51239 0.51500 0.51514 0.52482 Alpha virt. eigenvalues -- 0.53233 0.54021 0.55912 0.56547 0.57132 Alpha virt. eigenvalues -- 0.57217 0.57982 0.58296 0.59878 0.60072 Alpha virt. eigenvalues -- 0.61002 0.61024 0.61394 0.62478 0.62615 Alpha virt. eigenvalues -- 0.63586 0.64996 0.66616 0.66805 0.67507 Alpha virt. eigenvalues -- 0.67956 0.68172 0.69532 0.69725 0.69786 Alpha virt. eigenvalues -- 0.70068 0.70300 0.72042 0.72212 0.72560 Alpha virt. eigenvalues -- 0.72680 0.73774 0.74187 0.75624 0.75844 Alpha virt. eigenvalues -- 0.76594 0.76783 0.77410 0.77774 0.78358 Alpha virt. eigenvalues -- 0.79327 0.80322 0.80579 0.82003 0.82495 Alpha virt. eigenvalues -- 0.82662 0.83787 0.83870 0.84408 0.85323 Alpha virt. eigenvalues -- 0.86623 0.86946 0.87964 0.88910 0.89924 Alpha virt. eigenvalues -- 0.90964 0.91348 0.93606 0.93647 0.93856 Alpha virt. eigenvalues -- 0.93995 0.94346 0.94859 0.95237 0.96728 Alpha virt. eigenvalues -- 0.97522 0.99753 1.03906 1.03942 1.04059 Alpha virt. eigenvalues -- 1.04576 1.04733 1.05543 1.06951 1.07158 Alpha virt. eigenvalues -- 1.07348 1.08402 1.09070 1.09574 1.10682 Alpha virt. eigenvalues -- 1.11816 1.12465 1.12742 1.14101 1.14654 Alpha virt. eigenvalues -- 1.16603 1.16891 1.17884 1.18304 1.21593 Alpha virt. eigenvalues -- 1.22896 1.23504 1.24756 1.26018 1.26226 Alpha virt. eigenvalues -- 1.26572 1.26580 1.28702 1.30152 1.31850 Alpha virt. eigenvalues -- 1.32132 1.32427 1.32674 1.32677 1.33443 Alpha virt. eigenvalues -- 1.35483 1.36399 1.37133 1.37606 1.38739 Alpha virt. eigenvalues -- 1.38926 1.39219 1.39510 1.39839 1.40513 Alpha virt. eigenvalues -- 1.42635 1.43173 1.44444 1.45131 1.47049 Alpha virt. eigenvalues -- 1.47417 1.47641 1.48751 1.51056 1.51645 Alpha virt. eigenvalues -- 1.54152 1.55060 1.55997 1.56741 1.57374 Alpha virt. eigenvalues -- 1.58200 1.59893 1.60570 1.61871 1.63069 Alpha virt. eigenvalues -- 1.63858 1.64566 1.65535 1.67032 1.68084 Alpha virt. eigenvalues -- 1.68212 1.68848 1.69823 1.70011 1.70610 Alpha virt. eigenvalues -- 1.71189 1.72511 1.73625 1.75092 1.76237 Alpha virt. eigenvalues -- 1.77463 1.81097 1.81574 1.81941 1.82065 Alpha virt. eigenvalues -- 1.82377 1.82539 1.82706 1.82978 1.83203 Alpha virt. eigenvalues -- 1.84660 1.85144 1.86702 1.88506 1.88826 Alpha virt. eigenvalues -- 1.89046 1.89212 1.89393 1.89543 1.89995 Alpha virt. eigenvalues -- 1.91470 1.92165 1.92401 1.93074 1.94751 Alpha virt. eigenvalues -- 1.95601 1.95857 1.96587 1.97175 1.97429 Alpha virt. eigenvalues -- 1.98028 1.99936 2.02516 2.03082 2.03605 Alpha virt. eigenvalues -- 2.05284 2.05870 2.05919 2.06859 2.07735 Alpha virt. eigenvalues -- 2.08343 2.09703 2.10091 2.10425 2.10657 Alpha virt. eigenvalues -- 2.12632 2.14707 2.15314 2.15571 2.15733 Alpha virt. eigenvalues -- 2.15878 2.16048 2.16328 2.17567 2.17795 Alpha virt. eigenvalues -- 2.19494 2.19659 2.20488 2.21769 2.21874 Alpha virt. eigenvalues -- 2.22189 2.22540 2.22928 2.23313 2.24336 Alpha virt. eigenvalues -- 2.24782 2.25459 2.28429 2.29346 2.29793 Alpha virt. eigenvalues -- 2.29968 2.30894 2.31197 2.31349 2.31413 Alpha virt. eigenvalues -- 2.33756 2.34541 2.35296 2.35849 2.35900 Alpha virt. eigenvalues -- 2.36561 2.37021 2.37710 2.38681 2.38754 Alpha virt. eigenvalues -- 2.40649 2.40837 2.41284 2.43188 2.43431 Alpha virt. eigenvalues -- 2.43789 2.44958 2.47622 2.49607 2.49851 Alpha virt. eigenvalues -- 2.50135 2.51552 2.52785 2.53456 2.58421 Alpha virt. eigenvalues -- 2.59556 2.64383 2.64900 2.65093 2.65408 Alpha virt. eigenvalues -- 2.69088 2.70068 2.74825 2.75321 2.76589 Alpha virt. eigenvalues -- 2.77133 2.77427 2.77741 2.78613 2.79386 Alpha virt. eigenvalues -- 2.83678 2.86440 2.86986 2.87430 2.87472 Alpha virt. eigenvalues -- 2.87967 2.88511 2.88587 2.89031 2.89110 Alpha virt. eigenvalues -- 2.90217 2.91455 2.91931 2.91945 2.93615 Alpha virt. eigenvalues -- 2.94210 2.94443 2.96085 2.98883 2.99378 Alpha virt. eigenvalues -- 2.99431 2.99547 3.00061 3.00285 3.00967 Alpha virt. eigenvalues -- 3.01511 3.02102 3.03027 3.03482 3.04039 Alpha virt. eigenvalues -- 3.04952 3.05724 3.06137 3.07499 3.11783 Alpha virt. eigenvalues -- 3.12629 3.16404 3.16618 3.17589 3.18352 Alpha virt. eigenvalues -- 3.19625 3.19975 3.20561 3.20927 3.20983 Alpha virt. eigenvalues -- 3.21530 3.21633 3.22720 3.24318 3.24802 Alpha virt. eigenvalues -- 3.24850 3.25098 3.25389 3.25441 3.26256 Alpha virt. eigenvalues -- 3.27494 3.28803 3.29728 3.34398 3.34908 Alpha virt. eigenvalues -- 3.35889 3.36327 3.39164 3.40568 3.41859 Alpha virt. eigenvalues -- 3.42009 3.42504 3.42652 3.43034 3.43468 Alpha virt. eigenvalues -- 3.43480 3.44053 3.45702 3.47388 3.48114 Alpha virt. eigenvalues -- 3.48240 3.48648 3.49509 3.50259 3.50463 Alpha virt. eigenvalues -- 3.50843 3.52183 3.52612 3.53182 3.55031 Alpha virt. eigenvalues -- 3.55446 3.55517 3.56048 3.56697 3.58425 Alpha virt. eigenvalues -- 3.61031 3.61615 3.62205 3.62686 3.63299 Alpha virt. eigenvalues -- 3.63742 3.69428 3.70139 3.71831 3.73767 Alpha virt. eigenvalues -- 3.79931 3.80468 3.80777 3.81362 3.81854 Alpha virt. eigenvalues -- 3.82032 3.82300 3.82580 3.84530 3.85088 Alpha virt. eigenvalues -- 3.87775 3.88352 3.89038 3.89485 3.90147 Alpha virt. eigenvalues -- 3.91118 3.91527 3.92241 3.94520 3.95072 Alpha virt. eigenvalues -- 3.95595 3.96731 4.00029 4.00119 4.00660 Alpha virt. eigenvalues -- 4.01116 4.02759 4.03862 4.04336 4.04964 Alpha virt. eigenvalues -- 4.07395 4.08616 4.11644 4.11913 4.12487 Alpha virt. eigenvalues -- 4.12598 4.13454 4.14033 4.16474 4.16637 Alpha virt. eigenvalues -- 4.22978 4.23545 4.26683 4.27267 4.27739 Alpha virt. eigenvalues -- 4.28511 4.29060 4.29497 4.29772 4.30371 Alpha virt. eigenvalues -- 4.32371 4.32899 4.37165 4.37900 4.38036 Alpha virt. eigenvalues -- 4.38675 4.38687 4.39242 4.39286 4.39803 Alpha virt. eigenvalues -- 4.41064 4.41319 4.44131 4.45263 4.46338 Alpha virt. eigenvalues -- 4.46559 4.55387 4.55470 4.55690 4.56021 Alpha virt. eigenvalues -- 4.56686 4.57256 4.62530 4.63105 4.63120 Alpha virt. eigenvalues -- 4.63982 4.65159 4.66152 4.72037 4.73135 Alpha virt. eigenvalues -- 4.73572 4.74484 4.76319 4.76814 4.77305 Alpha virt. eigenvalues -- 4.77471 4.81547 4.82116 4.82265 4.82620 Alpha virt. eigenvalues -- 4.87406 4.88172 4.90023 4.90792 4.92759 Alpha virt. eigenvalues -- 4.93441 4.95457 4.96497 5.00524 5.01638 Alpha virt. eigenvalues -- 5.08231 5.08823 5.13525 5.14261 5.15127 Alpha virt. eigenvalues -- 5.15656 5.15836 5.16048 5.16177 5.16802 Alpha virt. eigenvalues -- 5.30844 5.31899 5.33372 5.34043 5.34649 Alpha virt. eigenvalues -- 5.35118 5.36003 5.36174 5.37404 5.38956 Alpha virt. eigenvalues -- 5.48246 5.49810 5.62449 5.63183 5.63630 Alpha virt. eigenvalues -- 5.64476 5.65795 5.67187 5.67500 5.68031 Alpha virt. eigenvalues -- 5.76226 5.77570 5.88229 5.89002 5.91693 Alpha virt. eigenvalues -- 5.92875 5.97398 5.99187 6.15175 6.16701 Alpha virt. eigenvalues -- 6.26845 6.27481 6.29504 6.31899 6.46262 Alpha virt. eigenvalues -- 6.47338 6.66281 6.67047 6.76342 6.77125 Alpha virt. eigenvalues -- 7.06901 7.07774 7.18938 7.19157 7.33718 Alpha virt. eigenvalues -- 7.37582 7.62123 7.62530 8.11943 8.12392 Alpha virt. eigenvalues -- 8.12731 8.13190 8.17059 8.17525 8.19400 Alpha virt. eigenvalues -- 8.19565 8.19913 8.20768 8.21268 8.21346 Alpha virt. eigenvalues -- 8.34301 8.34659 8.35197 8.35297 8.39549 Alpha virt. eigenvalues -- 8.39736 8.45124 8.45703 10.81146 10.82142 Alpha virt. eigenvalues -- 10.82602 10.84138 10.91897 10.92454 10.94333 Alpha virt. eigenvalues -- 10.99673 11.47628 11.47969 11.48162 11.48774 Alpha virt. eigenvalues -- 22.48454 22.49196 22.90891 22.92309 23.20305 Alpha virt. eigenvalues -- 23.21069 23.28445 23.29072 23.32237 23.33007 Alpha virt. eigenvalues -- 23.90645 23.91112 26.14743 26.16335 26.32084 Alpha virt. eigenvalues -- 26.34340 32.85385 32.86630 44.16242 44.16764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.834163 0.011180 -0.000221 -0.094103 0.344252 0.019213 2 C 0.011180 5.065490 0.438036 -0.166601 0.082270 0.001677 3 H -0.000221 0.438036 0.510841 -0.001617 0.007924 0.000009 4 C -0.094103 -0.166601 -0.001617 5.077255 0.142476 0.381009 5 C 0.344252 0.082270 0.007924 0.142476 5.274069 -0.054477 6 N 0.019213 0.001677 0.000009 0.381009 -0.054477 6.376291 7 O -0.006406 0.000153 -0.000001 -0.047065 0.013394 0.232779 8 C -0.044608 0.396468 -0.037324 0.073827 0.352112 0.006165 9 H 0.001721 -0.038745 -0.004717 0.018922 -0.058252 -0.000127 10 Cl -0.000237 0.013191 -0.000200 -0.086761 0.009397 0.016681 11 C 0.006942 0.092673 0.007989 0.124317 0.173637 -0.053004 12 C -0.001387 0.379789 -0.036796 0.108572 -0.141725 0.004481 13 H 0.000014 -0.039585 -0.004659 0.018631 -0.004219 -0.000099 14 Cl 0.000764 -0.000000 -0.000000 0.000001 0.000165 -0.000002 15 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 16 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 17 C 0.000096 0.000000 0.000000 -0.000002 0.000000 -0.000002 18 C -0.001282 0.000000 -0.000000 0.000093 -0.000029 -0.000241 19 H -0.000080 0.000000 -0.000000 0.000064 -0.000010 -0.000270 20 C 0.001052 -0.000000 0.000000 0.000067 -0.000059 -0.000067 21 C -0.011202 0.000004 -0.000000 0.000492 -0.000164 -0.001397 22 H 0.017160 -0.000009 0.000000 -0.001360 0.000217 0.002048 23 Cl 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 24 C -0.000014 -0.000000 -0.000000 0.000000 0.000000 0.000000 25 C 0.000034 0.000000 0.000000 0.000002 -0.000001 -0.000020 26 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 8 9 10 11 12 1 Cl -0.006406 -0.044608 0.001721 -0.000237 0.006942 -0.001387 2 C 0.000153 0.396468 -0.038745 0.013191 0.092673 0.379789 3 H -0.000001 -0.037324 -0.004717 -0.000200 0.007989 -0.036796 4 C -0.047065 0.073827 0.018922 -0.086761 0.124317 0.108572 5 C 0.013394 0.352112 -0.058252 0.009397 0.173637 -0.141725 6 N 0.232779 0.006165 -0.000127 0.016681 -0.053004 0.004481 7 O 7.943079 -0.000349 -0.000004 -0.006322 0.013158 -0.000375 8 C -0.000349 4.947325 0.435665 -0.002280 -0.139998 0.023626 9 H -0.000004 0.435665 0.522202 0.000012 -0.004081 0.010724 10 Cl -0.006322 -0.002280 0.000012 16.824104 0.352647 -0.052504 11 C 0.013158 -0.139998 -0.004081 0.352647 5.342799 0.300763 12 C -0.000375 0.023626 0.010724 -0.052504 0.300763 4.981770 13 H -0.000004 0.010987 -0.000130 0.001845 -0.058884 0.437797 14 Cl 0.000003 -0.000008 -0.000000 -0.000000 -0.000000 0.000000 15 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 16 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000023 -0.000000 -0.000000 0.000000 0.000000 -0.000000 18 C -0.001007 -0.000002 0.000000 -0.000001 0.000003 -0.000000 19 H 0.001515 -0.000001 -0.000000 -0.000002 0.000005 -0.000000 20 C 0.000005 -0.000001 -0.000001 0.000000 0.000001 0.000000 21 C -0.000808 -0.000057 0.000001 -0.000002 0.000026 -0.000002 22 H 0.002750 0.000130 -0.000001 0.000009 -0.000108 0.000005 23 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000016 0.000000 0.000000 -0.000000 -0.000000 0.000000 25 C -0.000271 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000003 -0.000000 -0.000000 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 Cl 0.000014 0.000764 -0.000000 0.000000 0.000096 -0.001282 2 C -0.039585 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 H -0.004659 -0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.018631 0.000001 0.000000 -0.000000 -0.000002 0.000093 5 C -0.004219 0.000165 -0.000000 0.000000 0.000000 -0.000029 6 N -0.000099 -0.000002 -0.000000 0.000000 -0.000002 -0.000241 7 O -0.000004 0.000003 -0.000000 0.000000 -0.000023 -0.001007 8 C 0.010987 -0.000008 -0.000000 -0.000000 -0.000000 -0.000002 9 H -0.000130 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 Cl 0.001845 -0.000000 -0.000000 0.000000 0.000000 -0.000001 11 C -0.058884 -0.000000 0.000000 -0.000000 0.000000 0.000003 12 C 0.437797 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.523199 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 Cl 0.000000 16.831517 0.014042 -0.005636 -0.080028 0.015383 15 N -0.000000 0.014042 6.349298 0.255843 0.392947 0.002432 16 O 0.000000 -0.005636 0.255843 7.911572 -0.049681 0.000240 17 C -0.000000 -0.080028 0.392947 -0.049681 5.059655 -0.202063 18 C -0.000000 0.015383 0.002432 0.000240 -0.202063 5.166292 19 H -0.000000 -0.000081 0.000005 -0.000000 -0.001652 0.439273 20 C 0.000000 0.367419 -0.051454 0.012499 0.094888 0.153080 21 C -0.000000 -0.068126 0.003884 -0.000772 0.127549 0.318278 22 H 0.000000 -0.006719 -0.000159 -0.000008 0.020126 -0.051421 23 Cl 0.000000 -0.000238 0.014977 -0.006009 -0.085701 0.014972 24 C 0.000000 0.008627 -0.054926 0.013289 0.111863 0.135065 25 C -0.000000 -0.002695 0.003852 -0.000563 0.133222 0.325317 26 H 0.000000 0.000012 -0.000104 -0.000004 0.019428 -0.042571 19 20 21 22 23 24 1 Cl -0.000080 0.001052 -0.011202 0.017160 0.000000 -0.000014 2 C 0.000000 -0.000000 0.000004 -0.000009 -0.000000 -0.000000 3 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 C 0.000064 0.000067 0.000492 -0.001360 0.000000 0.000000 5 C -0.000010 -0.000059 -0.000164 0.000217 0.000000 0.000000 6 N -0.000270 -0.000067 -0.001397 0.002048 0.000000 0.000000 7 O 0.001515 0.000005 -0.000808 0.002750 0.000000 0.000016 8 C -0.000001 -0.000001 -0.000057 0.000130 0.000000 0.000000 9 H -0.000000 -0.000001 0.000001 -0.000001 0.000000 0.000000 10 Cl -0.000002 0.000000 -0.000002 0.000009 0.000000 -0.000000 11 C 0.000005 0.000001 0.000026 -0.000108 0.000000 -0.000000 12 C -0.000000 0.000000 -0.000002 0.000005 0.000000 0.000000 13 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 14 Cl -0.000081 0.367419 -0.068126 -0.006719 -0.000238 0.008627 15 N 0.000005 -0.051454 0.003884 -0.000159 0.014977 -0.054926 16 O -0.000000 0.012499 -0.000772 -0.000008 -0.006009 0.013289 17 C -0.001652 0.094888 0.127549 0.020126 -0.085701 0.111863 18 C 0.439273 0.153080 0.318278 -0.051421 0.014972 0.135065 19 H 0.504790 0.007612 -0.035246 -0.006057 -0.000180 0.008448 20 C 0.007612 5.373086 0.266442 -0.062204 0.011042 0.201462 21 C -0.035246 0.266442 5.039494 0.424997 -0.003209 -0.183071 22 H -0.006057 -0.062204 0.424997 0.564128 -0.000003 -0.004600 23 Cl -0.000180 0.011042 -0.003209 -0.000003 16.829206 0.352882 24 C 0.008448 0.201462 -0.183071 -0.004600 0.352882 5.373749 25 C -0.036561 -0.171661 0.063831 0.012019 -0.056898 0.271675 26 H -0.004586 -0.004844 0.012847 -0.000165 0.001857 -0.064011 25 26 1 Cl 0.000034 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 C 0.000002 -0.000000 5 C -0.000001 -0.000000 6 N -0.000020 -0.000000 7 O -0.000271 -0.000003 8 C -0.000000 -0.000000 9 H -0.000000 -0.000000 10 Cl -0.000000 -0.000000 11 C 0.000000 0.000000 12 C -0.000000 0.000000 13 H -0.000000 0.000000 14 Cl -0.002695 0.000012 15 N 0.003852 -0.000104 16 O -0.000563 -0.000004 17 C 0.133222 0.019428 18 C 0.325317 -0.042571 19 H -0.036561 -0.004586 20 C -0.171661 -0.004844 21 C 0.063831 0.012847 22 H 0.012019 -0.000165 23 Cl -0.056898 0.001857 24 C 0.271675 -0.064011 25 C 5.009116 0.442622 26 H 0.442622 0.525882 Mulliken charges: 1 1 Cl -0.077051 2 C -0.235991 3 H 0.120735 4 C 0.451781 5 C -0.140976 6 N 0.069351 7 O -0.144213 8 C -0.021677 9 H 0.116814 10 Cl -0.069577 11 C -0.158887 12 C -0.014735 13 H 0.115109 14 Cl -0.074399 15 N 0.069364 16 O -0.130770 17 C 0.459379 18 C -0.271811 19 H 0.123015 20 C -0.198367 21 C 0.046210 22 H 0.089225 23 Cl -0.072696 24 C -0.170454 25 C 0.006980 26 H 0.113640 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.077051 2 C -0.115256 4 C 0.451781 5 C -0.140976 6 N 0.069351 7 O -0.144213 8 C 0.095137 10 Cl -0.069577 11 C -0.158887 12 C 0.100374 14 Cl -0.074399 15 N 0.069364 16 O -0.130770 17 C 0.459379 18 C -0.148796 20 C -0.198367 21 C 0.135435 23 Cl -0.072696 24 C -0.170454 25 C 0.120620 Electronic spatial extent (au): = 12947.1889 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5777 Y= -2.2389 Z= -0.0000 Tot= 2.3123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.1663 YY= -129.8399 ZZ= -144.4706 XY= -6.3380 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3407 YY= 7.9857 ZZ= -6.6450 XY= -6.3380 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3605 YYY= -114.3253 ZZZ= -0.0000 XYY= 0.2050 XXY= 4.2137 XXZ= -0.0000 XZZ= 4.7168 YZZ= 14.8926 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3050.6891 YYYY= -13022.3345 ZZZZ= -154.8757 XXXY= -1568.7194 XXXZ= -0.0000 YYYX= -1569.0943 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2797.4941 XXZZ= -554.8428 YYZZ= -2429.8994 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -489.1383 N-N= 1.850452189799D+03 E-N=-9.757722469609D+03 KE= 2.555695993253D+03 Symmetry A' KE= 2.341152305370D+03 Symmetry A" KE= 2.145436878838D+02 Unable to Open any file for archive entry. 1\1\GINC-CX1-141-12-3\FOpt\RwB97XD\def2TZVPP\C12H6Cl4N2O2\RZEPA\27-May -2020\0\\# wB97XD/def2tzvpp opt freq integral=(acc2e=14,grid=ultrafine ,noxctest)\\UFILOM\\0,1\Cl,1.6772154755,1.6741975338,0.\C,1.6216388631 ,5.6854160305,0.\H,2.3359430863,6.4942372775,0.\C,-0.2357678153,3.5824 000733,0.\C,1.1559963443,3.3247461144,0.\N,-1.104976254,2.5983920699,0 .\O,-1.8845950097,1.7142975184,0.\C,2.0539555516,4.3680397536,0.\H,3.1 088905878,4.1315149767,0.\Cl,-2.3659008837,5.241073928,0.\C,-0.6636166 213,4.9316885825,0.\C,0.260794024,5.9515208791,0.\H,-0.1042956891,6.96 91304387,0.\Cl,2.2087667419,-2.2174740361,0.\N,1.17444483,-4.959378542 1,0.\O,2.0259705659,-5.7734472068,0.\C,0.2264704653,-4.0521742736,0.\C ,-1.802268014,-2.1108434321,0.\H,-2.5807349538,-1.3637143614,0.\C,0.53 80502535,-2.6709329975,0.\C,-0.4684086475,-1.7324780164,0.\H,-0.188906 9573,-0.6883510158,0.\Cl,-1.5182802278,-6.113359211,0.\C,-1.1397382704 ,-4.4245549427,0.\C,-2.1219226899,-3.4601158482,0.\H,-3.1532252755,-3. 7846537129,0.\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2561.3528801\RM SD=4.237e-09\RMSF=6.250e-07\Dipole=0.0064478,0.9096969,0.\Quadrupole=1 .7984381,3.1419738,-4.940412,5.8114296,0.,0.\PG=CS [SG(C12H6Cl4N2O2)]\ \@ The archive entry for this job was punched. Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 6 days 20 hours 36 minutes 41.0 seconds. Elapsed time: 0 days 8 hours 17 minutes 58.7 seconds. File lengths (MBytes): RWF= 354 Int= 0 D2E= 0 Chk= 40 Scr= 1 Normal termination of Gaussian 16 at Wed May 27 18:33:14 2020. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2TZVPP Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,27=14,30=1,47=8,70=2,71=2,74=-58,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,87=14,98=1/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/8=1,10=1,25=1,87=14/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" ------ UFILOM ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Cl,0,1.6772154755,1.6741975338,0. C,0,1.6216388631,5.6854160305,0. H,0,2.3359430863,6.4942372775,0. C,0,-0.2357678153,3.5824000733,0. C,0,1.1559963443,3.3247461144,0. N,0,-1.104976254,2.5983920699,0. O,0,-1.8845950097,1.7142975184,0. C,0,2.0539555516,4.3680397536,0. H,0,3.1088905878,4.1315149767,0. Cl,0,-2.3659008837,5.241073928,0. C,0,-0.6636166213,4.9316885825,0. C,0,0.260794024,5.9515208791,0. H,0,-0.1042956891,6.9691304387,0. Cl,0,2.2087667419,-2.2174740361,0. N,0,1.17444483,-4.9593785421,0. O,0,2.0259705659,-5.7734472068,0. C,0,0.2264704653,-4.0521742736,0. C,0,-1.802268014,-2.1108434321,0. H,0,-2.5807349538,-1.3637143614,0. C,0,0.5380502535,-2.6709329975,0. C,0,-0.4684086475,-1.7324780164,0. H,0,-0.1889069573,-0.6883510158,0. Cl,0,-1.5182802278,-6.113359211,0. C,0,-1.1397382704,-4.4245549427,0. C,0,-2.1219226899,-3.4601158482,0. H,0,-3.1532252755,-3.7846537129,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.7309 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0791 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.3865 calculate D2E/DX2 analytically ! ! R4 R(2,12) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4154 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3129 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.4155 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3765 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1787 calculate D2E/DX2 analytically ! ! R10 R(7,22) 2.9408 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.7302 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.3764 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0811 calculate D2E/DX2 analytically ! ! R15 R(14,20) 1.7312 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.1781 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.3121 calculate D2E/DX2 analytically ! ! R18 R(17,20) 1.4159 calculate D2E/DX2 analytically ! ! R19 R(17,24) 1.416 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.079 calculate D2E/DX2 analytically ! ! R21 R(18,21) 1.3865 calculate D2E/DX2 analytically ! ! R22 R(18,25) 1.3866 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.3761 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0809 calculate D2E/DX2 analytically ! ! R25 R(23,24) 1.7307 calculate D2E/DX2 analytically ! ! R26 R(24,25) 1.3765 calculate D2E/DX2 analytically ! ! R27 R(25,26) 1.0812 calculate D2E/DX2 analytically ! ! A1 A(3,2,8) 120.3829 calculate D2E/DX2 analytically ! ! A2 A(3,2,12) 120.3849 calculate D2E/DX2 analytically ! ! A3 A(8,2,12) 119.2322 calculate D2E/DX2 analytically ! ! A4 A(5,4,6) 120.967 calculate D2E/DX2 analytically ! ! A5 A(5,4,11) 118.0817 calculate D2E/DX2 analytically ! ! A6 A(6,4,11) 120.9513 calculate D2E/DX2 analytically ! ! A7 A(1,5,4) 118.0136 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 121.7562 calculate D2E/DX2 analytically ! ! A9 A(4,5,8) 120.2302 calculate D2E/DX2 analytically ! ! A10 A(6,7,22) 103.3804 calculate D2E/DX2 analytically ! ! A11 A(2,8,5) 121.1135 calculate D2E/DX2 analytically ! ! A12 A(2,8,9) 120.8052 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 118.0813 calculate D2E/DX2 analytically ! ! A14 A(4,11,10) 117.8943 calculate D2E/DX2 analytically ! ! A15 A(4,11,12) 120.2164 calculate D2E/DX2 analytically ! ! A16 A(10,11,12) 121.8893 calculate D2E/DX2 analytically ! ! A17 A(2,12,11) 121.126 calculate D2E/DX2 analytically ! ! A18 A(2,12,13) 120.8008 calculate D2E/DX2 analytically ! ! A19 A(11,12,13) 118.0732 calculate D2E/DX2 analytically ! ! A20 A(15,17,20) 121.0291 calculate D2E/DX2 analytically ! ! A21 A(15,17,24) 121.0125 calculate D2E/DX2 analytically ! ! A22 A(20,17,24) 117.9584 calculate D2E/DX2 analytically ! ! A23 A(19,18,21) 120.3401 calculate D2E/DX2 analytically ! ! A24 A(19,18,25) 120.4951 calculate D2E/DX2 analytically ! ! A25 A(21,18,25) 119.1648 calculate D2E/DX2 analytically ! ! A26 A(14,20,17) 117.8971 calculate D2E/DX2 analytically ! ! A27 A(14,20,21) 121.8174 calculate D2E/DX2 analytically ! ! A28 A(17,20,21) 120.2855 calculate D2E/DX2 analytically ! ! A29 A(18,21,20) 121.1659 calculate D2E/DX2 analytically ! ! A30 A(18,21,22) 120.8227 calculate D2E/DX2 analytically ! ! A31 A(20,21,22) 118.0114 calculate D2E/DX2 analytically ! ! A32 A(7,22,21) 129.8011 calculate D2E/DX2 analytically ! ! A33 A(17,24,23) 117.8804 calculate D2E/DX2 analytically ! ! A34 A(17,24,25) 120.2758 calculate D2E/DX2 analytically ! ! A35 A(23,24,25) 121.8438 calculate D2E/DX2 analytically ! ! A36 A(18,25,24) 121.1496 calculate D2E/DX2 analytically ! ! A37 A(18,25,26) 120.7963 calculate D2E/DX2 analytically ! ! A38 A(24,25,26) 118.0542 calculate D2E/DX2 analytically ! ! A39 L(4,6,7,14,-1) 179.9515 calculate D2E/DX2 analytically ! ! A40 L(16,15,17,14,-1) 179.9707 calculate D2E/DX2 analytically ! ! A41 L(4,6,7,14,-2) 180.0 calculate D2E/DX2 analytically ! ! A42 L(16,15,17,14,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(3,2,8,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,2,8,9) 0.0 calculate D2E/DX2 analytically ! ! D3 D(12,2,8,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(12,2,8,9) 180.0 calculate D2E/DX2 analytically ! ! D5 D(3,2,12,11) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,2,12,13) 0.0 calculate D2E/DX2 analytically ! ! D7 D(8,2,12,11) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,2,12,13) 180.0 calculate D2E/DX2 analytically ! ! D9 D(6,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D10 D(6,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,4,5,1) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(5,4,7,22) 0.0 calculate D2E/DX2 analytically ! ! D14 D(11,4,7,22) 180.0 calculate D2E/DX2 analytically ! ! D15 D(5,4,11,10) 180.0 calculate D2E/DX2 analytically ! ! D16 D(5,4,11,12) 0.0 calculate D2E/DX2 analytically ! ! D17 D(6,4,11,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(6,4,11,12) 180.0 calculate D2E/DX2 analytically ! ! D19 D(1,5,8,2) 180.0 calculate D2E/DX2 analytically ! ! D20 D(1,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,8,2) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D23 D(6,7,22,21) 180.0 calculate D2E/DX2 analytically ! ! D24 D(4,11,12,2) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D26 D(10,11,12,2) 180.0 calculate D2E/DX2 analytically ! ! D27 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(15,17,20,14) 0.0 calculate D2E/DX2 analytically ! ! D29 D(15,17,20,21) 180.0 calculate D2E/DX2 analytically ! ! D30 D(24,17,20,14) 180.0 calculate D2E/DX2 analytically ! ! D31 D(24,17,20,21) 0.0 calculate D2E/DX2 analytically ! ! D32 D(15,17,24,23) 0.0 calculate D2E/DX2 analytically ! ! D33 D(15,17,24,25) 180.0 calculate D2E/DX2 analytically ! ! D34 D(20,17,24,23) 180.0 calculate D2E/DX2 analytically ! ! D35 D(20,17,24,25) 0.0 calculate D2E/DX2 analytically ! ! D36 D(19,18,21,20) 180.0 calculate D2E/DX2 analytically ! ! D37 D(19,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D38 D(25,18,21,20) 0.0 calculate D2E/DX2 analytically ! ! D39 D(25,18,21,22) 180.0 calculate D2E/DX2 analytically ! ! D40 D(19,18,25,24) 180.0 calculate D2E/DX2 analytically ! ! D41 D(19,18,25,26) 0.0 calculate D2E/DX2 analytically ! ! D42 D(21,18,25,24) 0.0 calculate D2E/DX2 analytically ! ! D43 D(21,18,25,26) 180.0 calculate D2E/DX2 analytically ! ! D44 D(14,20,21,18) 180.0 calculate D2E/DX2 analytically ! ! D45 D(14,20,21,22) 0.0 calculate D2E/DX2 analytically ! ! D46 D(17,20,21,18) 0.0 calculate D2E/DX2 analytically ! ! D47 D(17,20,21,22) 180.0 calculate D2E/DX2 analytically ! ! D48 D(18,21,22,7) 0.0 calculate D2E/DX2 analytically ! ! D49 D(20,21,22,7) 180.0 calculate D2E/DX2 analytically ! ! D50 D(17,24,25,18) 0.0 calculate D2E/DX2 analytically ! ! D51 D(17,24,25,26) 180.0 calculate D2E/DX2 analytically ! ! D52 D(23,24,25,18) 180.0 calculate D2E/DX2 analytically ! ! D53 D(23,24,25,26) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.677215 1.674198 0.000000 2 6 0 1.621639 5.685416 0.000000 3 1 0 2.335943 6.494237 0.000000 4 6 0 -0.235768 3.582400 0.000000 5 6 0 1.155996 3.324746 0.000000 6 7 0 -1.104976 2.598392 0.000000 7 8 0 -1.884595 1.714298 0.000000 8 6 0 2.053956 4.368040 0.000000 9 1 0 3.108891 4.131515 0.000000 10 17 0 -2.365901 5.241074 0.000000 11 6 0 -0.663617 4.931689 0.000000 12 6 0 0.260794 5.951521 0.000000 13 1 0 -0.104296 6.969130 0.000000 14 17 0 2.208767 -2.217474 -0.000000 15 7 0 1.174445 -4.959379 -0.000000 16 8 0 2.025971 -5.773447 -0.000000 17 6 0 0.226470 -4.052174 -0.000000 18 6 0 -1.802268 -2.110843 -0.000000 19 1 0 -2.580735 -1.363714 0.000000 20 6 0 0.538050 -2.670933 -0.000000 21 6 0 -0.468409 -1.732478 -0.000000 22 1 0 -0.188907 -0.688351 -0.000000 23 17 0 -1.518280 -6.113359 -0.000000 24 6 0 -1.139738 -4.424555 -0.000000 25 6 0 -2.121923 -3.460116 -0.000000 26 1 0 -3.153225 -3.784654 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 C 4.011603 0.000000 3 H 4.864844 1.079084 0.000000 4 C 2.701989 2.805822 3.884906 0.000000 5 C 1.730890 2.406156 3.382004 1.415413 0.000000 6 N 2.931676 4.118756 5.197840 1.312934 2.374782 7 O 3.562036 5.297495 6.376579 2.491674 3.440747 8 C 2.720059 1.386498 2.144815 2.420757 1.376515 9 H 2.843959 2.150936 2.485941 3.389435 2.112977 10 Cl 5.391604 4.012220 4.865979 2.699753 4.009498 11 C 4.011327 2.406345 3.382147 1.415498 2.427603 12 C 4.505746 1.386618 2.144944 2.420601 2.775128 13 H 5.586600 2.150993 2.486019 3.389281 3.856147 14 Cl 3.927805 7.924670 8.712640 6.293988 5.641323 15 N 6.652602 10.654184 11.512358 8.657406 8.284145 16 O 7.455806 11.465995 12.271600 9.625349 9.139692 17 C 5.907283 9.837030 10.755309 7.648555 7.435252 18 C 5.141336 8.514975 9.548414 5.904824 6.188454 19 H 5.230588 8.206716 9.269365 5.473840 5.995400 20 C 4.491977 8.426312 9.339848 6.301029 6.027439 21 C 4.026058 7.706715 8.691561 5.319967 5.311705 22 H 3.010656 6.625933 7.613438 4.271008 4.232460 23 Cl 8.417674 12.209430 13.183570 9.780214 9.809668 24 C 6.717887 10.480301 11.458638 8.057822 8.082207 25 C 6.387067 9.882055 10.906957 7.290721 7.535191 26 H 7.289185 10.605732 11.652749 7.923701 8.313420 6 7 8 9 10 6 N 0.000000 7 O 1.178740 0.000000 8 C 3.620843 4.749161 0.000000 9 H 4.484099 5.547778 1.081125 0.000000 10 Cl 2.928088 3.559467 4.505255 5.586095 0.000000 11 C 2.374673 3.441278 2.775410 3.856435 1.730171 12 C 3.620608 4.749395 2.392246 3.379952 2.721077 13 H 4.483828 5.548219 3.379900 4.286797 2.846232 14 Cl 5.845807 5.675776 6.587333 6.412479 8.749716 15 N 7.894027 7.341368 9.368792 9.294430 10.797374 16 O 8.938150 8.447416 10.141526 9.963985 11.857833 17 C 6.782535 6.140749 8.616247 8.676469 9.648049 18 C 4.760579 3.826027 7.539654 7.942702 7.373491 19 H 4.228020 3.155752 7.371117 7.910081 6.608281 20 C 5.519540 5.009936 7.200355 7.272037 8.428095 21 C 4.377403 3.726372 6.601412 6.869023 7.227095 22 H 3.412017 2.940761 5.531502 5.840084 6.316438 23 Cl 8.721550 7.836223 11.073418 11.241359 11.386027 24 C 7.023033 6.183876 9.354646 9.552862 9.743093 25 C 6.143264 5.179853 8.872315 9.219233 8.704610 26 H 6.703626 5.643393 9.673735 10.093553 9.060002 11 12 13 14 15 11 C 0.000000 12 C 1.376442 0.000000 13 H 2.112820 1.081120 0.000000 14 Cl 7.704616 8.398040 9.473329 0.000000 15 N 10.060402 10.949086 11.996854 2.930505 0.000000 16 O 11.037835 11.857096 12.919416 3.560668 1.178051 17 C 9.027848 10.003754 11.026267 2.701041 1.312126 18 C 7.133988 8.322136 9.237372 4.012452 4.120069 19 H 6.580839 7.847736 8.693046 4.865001 5.199055 20 C 7.697003 8.626910 9.661440 1.731161 2.375285 21 C 6.667025 7.718522 8.709223 2.720752 3.621029 22 H 5.640053 6.655083 7.657949 2.843775 4.483347 23 Cl 11.078065 12.195345 13.158681 5.391549 2.929580 24 C 9.368350 10.470169 11.440638 4.010448 2.375180 25 C 8.517572 9.708566 10.622617 4.505444 3.621302 26 H 9.064920 10.317394 11.177649 5.586324 4.484273 16 17 18 19 20 16 O 0.000000 17 C 2.490177 0.000000 18 C 5.298120 2.807943 0.000000 19 H 6.377106 3.886929 1.078987 0.000000 20 C 3.440858 1.415948 2.406406 3.381663 0.000000 21 C 4.748827 2.421538 1.386485 2.144274 1.376102 22 H 5.546520 3.389372 2.150911 2.485348 2.111658 23 Cl 3.560513 2.700489 4.012578 4.867025 4.009837 24 C 3.441108 1.416049 2.406700 3.383078 2.426966 25 C 4.749371 2.421876 1.386620 2.146021 2.774575 26 H 5.547916 3.390267 2.150983 2.487708 3.855631 21 22 23 24 25 21 C 0.000000 22 H 1.080890 0.000000 23 Cl 4.504925 5.585512 0.000000 24 C 2.774520 3.855295 1.730709 0.000000 25 C 2.391410 3.379235 2.721045 1.376528 0.000000 26 H 3.379300 4.286522 2.845332 2.112724 1.081161 26 26 H 0.000000 Stoichiometry C12H6Cl4N2O2 Framework group CS[SG(C12H6Cl4N2O2)] Deg. of freedom 49 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.197087 -2.079315 0.000000 2 6 0 0.113640 -5.941840 0.000000 3 1 0 0.596371 -6.906927 0.000000 4 6 0 -1.141649 -3.432481 -0.000000 5 6 0 0.269617 -3.540745 0.000000 6 7 0 -1.729120 -2.258312 -0.000000 7 8 0 -2.255653 -1.203707 -0.000000 8 6 0 0.869657 -4.779594 0.000000 9 1 0 1.949957 -4.821811 0.000000 10 17 0 -3.626199 -4.488735 -0.000000 11 6 0 -1.901539 -4.626717 -0.000000 12 6 0 -1.269912 -5.849681 0.000000 13 1 0 -1.884001 -6.739464 -0.000000 14 17 0 2.709868 1.545482 0.000000 15 7 0 2.414092 4.461022 0.000000 16 8 0 3.446063 5.029212 0.000000 17 6 0 1.264995 3.827578 0.000000 18 6 0 -1.194121 2.472110 -0.000000 19 1 0 -2.138297 1.949862 -0.000000 20 6 0 1.211550 2.412639 0.000000 21 6 0 -0.002094 1.764005 -0.000000 22 1 0 0.000000 0.683118 -0.000000 23 17 0 0.107848 6.267589 -0.000000 24 6 0 0.040166 4.538203 -0.000000 25 6 0 -1.156687 3.858225 -0.000000 26 1 0 -2.070115 4.436636 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5292683 0.0834896 0.0721140 Standard basis: def2TZVPP (5D, 7F) There are 598 symmetry adapted cartesian basis functions of A' symmetry. There are 260 symmetry adapted cartesian basis functions of A" symmetry. There are 508 symmetry adapted basis functions of A' symmetry. There are 240 symmetry adapted basis functions of A" symmetry. 748 basis functions, 1194 primitive gaussians, 858 cartesian basis functions 88 alpha electrons 88 beta electrons nuclear repulsion energy 1850.4668432171 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. Nuclear repulsion after empirical dispersion term = 1850.4521897987 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26999 LenP2D= 59091. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 748 RedAO= T EigKep= 8.85D-06 NBF= 508 240 NBsUse= 748 1.00D-06 EigRej= -1.00D+00 NBFU= 508 240 Initial guess from the checkpoint file: "/var/tmp/pbs.1586162.pbs/chk.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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(RwB97XD) = -2561.35288007 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 748 NBasis= 748 NAE= 88 NBE= 88 NFC= 0 NFV= 0 NROrb= 748 NOA= 88 NOB= 88 NVA= 660 NVB= 660 **** Warning!!: The largest alpha MO coefficient is 0.58968244D+02 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26999 LenP2D= 59091. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 19 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 27 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. 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=11111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.17D-14 1.23D-09 XBig12= 1.61D+02 5.55D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.17D-14 1.23D-09 XBig12= 1.93D+01 7.23D-01. 78 vectors produced by pass 2 Test12= 7.17D-14 1.23D-09 XBig12= 6.94D-01 8.05D-02. 78 vectors produced by pass 3 Test12= 7.17D-14 1.23D-09 XBig12= 1.65D-02 1.91D-02. 78 vectors produced by pass 4 Test12= 7.17D-14 1.23D-09 XBig12= 2.33D-04 2.33D-03. 78 vectors produced by pass 5 Test12= 7.17D-14 1.23D-09 XBig12= 2.61D-06 1.73D-04. 78 vectors produced by pass 6 Test12= 7.17D-14 1.23D-09 XBig12= 2.37D-08 1.37D-05. 71 vectors produced by pass 7 Test12= 7.17D-14 1.23D-09 XBig12= 1.71D-10 1.37D-06. 24 vectors produced by pass 8 Test12= 7.17D-14 1.23D-09 XBig12= 1.13D-12 1.43D-07. 3 vectors produced by pass 9 Test12= 7.17D-14 1.23D-09 XBig12= 7.41D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 9.36D-15 Solved reduced A of dimension 644 with 81 vectors. Isotropic polarizability for W= 0.000000 219.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") Virtual (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (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 -- -101.71925-101.71793-101.71394-101.71320 -19.39323 Alpha occ. eigenvalues -- -19.38685 -14.60883 -14.60270 -10.41100 -10.40551 Alpha occ. eigenvalues -- -10.37026 -10.37022 -10.36495 -10.36491 -10.31754 Alpha occ. eigenvalues -- -10.31751 -10.31239 -10.31175 -10.29805 -10.29226 Alpha occ. eigenvalues -- -9.60451 -9.60327 -9.59925 -9.59854 -7.35106 Alpha occ. eigenvalues -- -7.34984 -7.34579 -7.34509 -7.34225 -7.34211 Alpha occ. eigenvalues -- -7.34096 -7.34090 -7.33698 -7.33688 -7.33623 Alpha occ. eigenvalues -- -7.33618 -1.33938 -1.33333 -1.06799 -1.06247 Alpha occ. eigenvalues -- -0.99622 -0.99108 -0.97698 -0.97164 -0.94211 Alpha occ. eigenvalues -- -0.93687 -0.84945 -0.84418 -0.82242 -0.81687 Alpha occ. eigenvalues -- -0.73308 -0.72773 -0.71580 -0.70955 -0.67760 Alpha occ. eigenvalues -- -0.67151 -0.63327 -0.63076 -0.62687 -0.62479 Alpha occ. eigenvalues -- -0.60283 -0.59731 -0.57026 -0.56399 -0.55609 Alpha occ. eigenvalues -- -0.55031 -0.53991 -0.53470 -0.52399 -0.51854 Alpha occ. eigenvalues -- -0.48961 -0.48415 -0.47035 -0.47033 -0.46536 Alpha occ. eigenvalues -- -0.46489 -0.42467 -0.42279 -0.41921 -0.41782 Alpha occ. eigenvalues -- -0.41670 -0.41200 -0.40252 -0.39673 -0.34111 Alpha occ. eigenvalues -- -0.33610 -0.26896 -0.26291 Alpha virt. eigenvalues -- -0.07389 -0.06680 0.02771 0.03296 0.05411 Alpha virt. eigenvalues -- 0.05967 0.06426 0.07087 0.11226 0.12044 Alpha virt. eigenvalues -- 0.12491 0.13799 0.14203 0.15537 0.16223 Alpha virt. eigenvalues -- 0.17601 0.18085 0.19476 0.19850 0.19917 Alpha virt. eigenvalues -- 0.20422 0.20462 0.22322 0.22525 0.24280 Alpha virt. eigenvalues -- 0.24662 0.26640 0.26762 0.26821 0.27109 Alpha virt. eigenvalues -- 0.27281 0.27308 0.28471 0.28756 0.30219 Alpha virt. eigenvalues -- 0.30357 0.30747 0.31024 0.31357 0.31851 Alpha virt. eigenvalues -- 0.31909 0.32187 0.32746 0.33305 0.33784 Alpha virt. eigenvalues -- 0.35404 0.35859 0.36980 0.37667 0.37824 Alpha virt. eigenvalues -- 0.38940 0.38960 0.39657 0.39778 0.39800 Alpha virt. eigenvalues -- 0.40445 0.40629 0.41226 0.41448 0.42560 Alpha virt. eigenvalues -- 0.42898 0.43150 0.43394 0.43672 0.44033 Alpha virt. eigenvalues -- 0.44468 0.44960 0.45920 0.46085 0.46608 Alpha virt. eigenvalues -- 0.47298 0.47712 0.48119 0.48364 0.48974 Alpha virt. eigenvalues -- 0.49305 0.49474 0.50028 0.50760 0.50841 Alpha virt. eigenvalues -- 0.51206 0.51239 0.51500 0.51514 0.52482 Alpha virt. eigenvalues -- 0.53233 0.54021 0.55912 0.56547 0.57132 Alpha virt. eigenvalues -- 0.57217 0.57982 0.58296 0.59878 0.60072 Alpha virt. eigenvalues -- 0.61002 0.61024 0.61394 0.62478 0.62615 Alpha virt. eigenvalues -- 0.63586 0.64996 0.66616 0.66805 0.67507 Alpha virt. eigenvalues -- 0.67956 0.68172 0.69532 0.69725 0.69786 Alpha virt. eigenvalues -- 0.70068 0.70300 0.72042 0.72212 0.72560 Alpha virt. eigenvalues -- 0.72680 0.73774 0.74187 0.75624 0.75844 Alpha virt. eigenvalues -- 0.76594 0.76783 0.77410 0.77774 0.78358 Alpha virt. eigenvalues -- 0.79327 0.80322 0.80579 0.82003 0.82495 Alpha virt. eigenvalues -- 0.82662 0.83787 0.83870 0.84408 0.85323 Alpha virt. eigenvalues -- 0.86623 0.86946 0.87964 0.88910 0.89924 Alpha virt. eigenvalues -- 0.90964 0.91348 0.93606 0.93647 0.93856 Alpha virt. eigenvalues -- 0.93995 0.94346 0.94859 0.95237 0.96728 Alpha virt. eigenvalues -- 0.97522 0.99753 1.03906 1.03942 1.04059 Alpha virt. eigenvalues -- 1.04576 1.04733 1.05543 1.06951 1.07158 Alpha virt. eigenvalues -- 1.07348 1.08402 1.09070 1.09574 1.10682 Alpha virt. eigenvalues -- 1.11816 1.12465 1.12742 1.14101 1.14654 Alpha virt. eigenvalues -- 1.16603 1.16891 1.17884 1.18304 1.21593 Alpha virt. eigenvalues -- 1.22896 1.23504 1.24756 1.26018 1.26226 Alpha virt. eigenvalues -- 1.26572 1.26580 1.28702 1.30152 1.31850 Alpha virt. eigenvalues -- 1.32132 1.32427 1.32674 1.32677 1.33443 Alpha virt. eigenvalues -- 1.35483 1.36399 1.37133 1.37606 1.38739 Alpha virt. eigenvalues -- 1.38926 1.39219 1.39510 1.39839 1.40513 Alpha virt. eigenvalues -- 1.42635 1.43173 1.44444 1.45131 1.47049 Alpha virt. eigenvalues -- 1.47417 1.47641 1.48751 1.51056 1.51645 Alpha virt. eigenvalues -- 1.54152 1.55060 1.55997 1.56741 1.57374 Alpha virt. eigenvalues -- 1.58200 1.59893 1.60570 1.61871 1.63069 Alpha virt. eigenvalues -- 1.63858 1.64566 1.65535 1.67032 1.68084 Alpha virt. eigenvalues -- 1.68212 1.68848 1.69823 1.70011 1.70610 Alpha virt. eigenvalues -- 1.71189 1.72511 1.73625 1.75092 1.76237 Alpha virt. eigenvalues -- 1.77463 1.81097 1.81574 1.81941 1.82065 Alpha virt. eigenvalues -- 1.82377 1.82539 1.82706 1.82978 1.83203 Alpha virt. eigenvalues -- 1.84660 1.85144 1.86702 1.88506 1.88826 Alpha virt. eigenvalues -- 1.89046 1.89212 1.89393 1.89543 1.89995 Alpha virt. eigenvalues -- 1.91470 1.92165 1.92401 1.93074 1.94751 Alpha virt. eigenvalues -- 1.95601 1.95857 1.96587 1.97175 1.97429 Alpha virt. eigenvalues -- 1.98028 1.99936 2.02516 2.03082 2.03605 Alpha virt. eigenvalues -- 2.05284 2.05870 2.05919 2.06859 2.07735 Alpha virt. eigenvalues -- 2.08344 2.09703 2.10091 2.10425 2.10657 Alpha virt. eigenvalues -- 2.12632 2.14707 2.15314 2.15571 2.15733 Alpha virt. eigenvalues -- 2.15878 2.16047 2.16328 2.17567 2.17795 Alpha virt. eigenvalues -- 2.19494 2.19659 2.20488 2.21769 2.21874 Alpha virt. eigenvalues -- 2.22189 2.22540 2.22928 2.23313 2.24336 Alpha virt. eigenvalues -- 2.24782 2.25459 2.28429 2.29346 2.29793 Alpha virt. eigenvalues -- 2.29968 2.30894 2.31197 2.31349 2.31413 Alpha virt. eigenvalues -- 2.33756 2.34541 2.35296 2.35849 2.35900 Alpha virt. eigenvalues -- 2.36561 2.37021 2.37710 2.38681 2.38754 Alpha virt. eigenvalues -- 2.40649 2.40837 2.41284 2.43188 2.43431 Alpha virt. eigenvalues -- 2.43789 2.44958 2.47622 2.49607 2.49851 Alpha virt. eigenvalues -- 2.50135 2.51552 2.52785 2.53456 2.58421 Alpha virt. eigenvalues -- 2.59556 2.64383 2.64900 2.65093 2.65408 Alpha virt. eigenvalues -- 2.69088 2.70068 2.74825 2.75321 2.76589 Alpha virt. eigenvalues -- 2.77133 2.77427 2.77741 2.78613 2.79386 Alpha virt. eigenvalues -- 2.83678 2.86440 2.86986 2.87430 2.87472 Alpha virt. eigenvalues -- 2.87967 2.88511 2.88587 2.89031 2.89110 Alpha virt. eigenvalues -- 2.90217 2.91455 2.91931 2.91945 2.93615 Alpha virt. eigenvalues -- 2.94210 2.94443 2.96085 2.98883 2.99378 Alpha virt. eigenvalues -- 2.99431 2.99547 3.00061 3.00285 3.00967 Alpha virt. eigenvalues -- 3.01511 3.02102 3.03027 3.03482 3.04039 Alpha virt. eigenvalues -- 3.04952 3.05724 3.06137 3.07499 3.11783 Alpha virt. eigenvalues -- 3.12629 3.16404 3.16618 3.17589 3.18352 Alpha virt. eigenvalues -- 3.19625 3.19975 3.20561 3.20927 3.20983 Alpha virt. eigenvalues -- 3.21531 3.21633 3.22720 3.24318 3.24802 Alpha virt. eigenvalues -- 3.24850 3.25098 3.25389 3.25441 3.26256 Alpha virt. eigenvalues -- 3.27494 3.28803 3.29728 3.34398 3.34908 Alpha virt. eigenvalues -- 3.35889 3.36327 3.39164 3.40568 3.41859 Alpha virt. eigenvalues -- 3.42009 3.42504 3.42652 3.43034 3.43468 Alpha virt. eigenvalues -- 3.43480 3.44053 3.45702 3.47388 3.48114 Alpha virt. eigenvalues -- 3.48240 3.48648 3.49509 3.50259 3.50463 Alpha virt. eigenvalues -- 3.50843 3.52183 3.52612 3.53182 3.55031 Alpha virt. eigenvalues -- 3.55446 3.55517 3.56048 3.56697 3.58425 Alpha virt. eigenvalues -- 3.61031 3.61615 3.62205 3.62686 3.63299 Alpha virt. eigenvalues -- 3.63742 3.69428 3.70139 3.71831 3.73767 Alpha virt. eigenvalues -- 3.79931 3.80468 3.80777 3.81362 3.81854 Alpha virt. eigenvalues -- 3.82032 3.82300 3.82580 3.84530 3.85088 Alpha virt. eigenvalues -- 3.87775 3.88352 3.89038 3.89485 3.90147 Alpha virt. eigenvalues -- 3.91118 3.91527 3.92241 3.94520 3.95072 Alpha virt. eigenvalues -- 3.95595 3.96731 4.00029 4.00119 4.00660 Alpha virt. eigenvalues -- 4.01116 4.02759 4.03862 4.04336 4.04964 Alpha virt. eigenvalues -- 4.07395 4.08616 4.11644 4.11913 4.12487 Alpha virt. eigenvalues -- 4.12598 4.13454 4.14033 4.16474 4.16637 Alpha virt. eigenvalues -- 4.22978 4.23545 4.26683 4.27267 4.27739 Alpha virt. eigenvalues -- 4.28511 4.29060 4.29497 4.29772 4.30371 Alpha virt. eigenvalues -- 4.32371 4.32899 4.37165 4.37900 4.38036 Alpha virt. eigenvalues -- 4.38675 4.38687 4.39242 4.39286 4.39803 Alpha virt. eigenvalues -- 4.41064 4.41319 4.44131 4.45263 4.46338 Alpha virt. eigenvalues -- 4.46559 4.55387 4.55470 4.55690 4.56021 Alpha virt. eigenvalues -- 4.56686 4.57256 4.62530 4.63105 4.63120 Alpha virt. eigenvalues -- 4.63982 4.65159 4.66152 4.72037 4.73135 Alpha virt. eigenvalues -- 4.73572 4.74484 4.76319 4.76814 4.77305 Alpha virt. eigenvalues -- 4.77471 4.81547 4.82116 4.82265 4.82620 Alpha virt. eigenvalues -- 4.87406 4.88172 4.90023 4.90792 4.92759 Alpha virt. eigenvalues -- 4.93441 4.95457 4.96497 5.00524 5.01638 Alpha virt. eigenvalues -- 5.08231 5.08823 5.13525 5.14261 5.15127 Alpha virt. eigenvalues -- 5.15656 5.15836 5.16048 5.16177 5.16802 Alpha virt. eigenvalues -- 5.30844 5.31899 5.33372 5.34043 5.34649 Alpha virt. eigenvalues -- 5.35118 5.36003 5.36174 5.37404 5.38956 Alpha virt. eigenvalues -- 5.48246 5.49810 5.62449 5.63183 5.63630 Alpha virt. eigenvalues -- 5.64476 5.65795 5.67187 5.67500 5.68031 Alpha virt. eigenvalues -- 5.76226 5.77570 5.88229 5.89002 5.91693 Alpha virt. eigenvalues -- 5.92875 5.97398 5.99187 6.15175 6.16701 Alpha virt. eigenvalues -- 6.26845 6.27480 6.29504 6.31899 6.46262 Alpha virt. eigenvalues -- 6.47338 6.66281 6.67047 6.76342 6.77125 Alpha virt. eigenvalues -- 7.06901 7.07774 7.18938 7.19157 7.33718 Alpha virt. eigenvalues -- 7.37582 7.62123 7.62530 8.11943 8.12392 Alpha virt. eigenvalues -- 8.12731 8.13190 8.17059 8.17525 8.19400 Alpha virt. eigenvalues -- 8.19565 8.19913 8.20768 8.21268 8.21346 Alpha virt. eigenvalues -- 8.34301 8.34659 8.35197 8.35297 8.39549 Alpha virt. eigenvalues -- 8.39736 8.45124 8.45703 10.81146 10.82142 Alpha virt. eigenvalues -- 10.82602 10.84138 10.91897 10.92454 10.94333 Alpha virt. eigenvalues -- 10.99673 11.47628 11.47969 11.48162 11.48774 Alpha virt. eigenvalues -- 22.48454 22.49196 22.90891 22.92309 23.20305 Alpha virt. eigenvalues -- 23.21069 23.28445 23.29072 23.32237 23.33007 Alpha virt. eigenvalues -- 23.90644 23.91112 26.14743 26.16335 26.32084 Alpha virt. eigenvalues -- 26.34340 32.85385 32.86630 44.16242 44.16764 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.834163 0.011180 -0.000221 -0.094103 0.344252 0.019213 2 C 0.011180 5.065490 0.438036 -0.166601 0.082270 0.001677 3 H -0.000221 0.438036 0.510841 -0.001617 0.007924 0.000009 4 C -0.094103 -0.166601 -0.001617 5.077255 0.142476 0.381009 5 C 0.344252 0.082270 0.007924 0.142476 5.274068 -0.054477 6 N 0.019213 0.001677 0.000009 0.381009 -0.054477 6.376291 7 O -0.006406 0.000153 -0.000001 -0.047065 0.013394 0.232779 8 C -0.044608 0.396467 -0.037324 0.073827 0.352112 0.006165 9 H 0.001721 -0.038745 -0.004717 0.018922 -0.058252 -0.000127 10 Cl -0.000237 0.013191 -0.000200 -0.086761 0.009397 0.016681 11 C 0.006942 0.092673 0.007989 0.124317 0.173637 -0.053004 12 C -0.001387 0.379789 -0.036796 0.108572 -0.141725 0.004481 13 H 0.000014 -0.039585 -0.004659 0.018631 -0.004219 -0.000099 14 Cl 0.000764 -0.000000 -0.000000 0.000001 0.000165 -0.000002 15 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 16 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 17 C 0.000096 0.000000 0.000000 -0.000002 0.000000 -0.000002 18 C -0.001282 0.000000 -0.000000 0.000093 -0.000029 -0.000241 19 H -0.000080 0.000000 -0.000000 0.000064 -0.000010 -0.000270 20 C 0.001052 -0.000000 0.000000 0.000067 -0.000059 -0.000067 21 C -0.011202 0.000004 -0.000000 0.000492 -0.000164 -0.001397 22 H 0.017160 -0.000009 0.000000 -0.001360 0.000217 0.002048 23 Cl 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 24 C -0.000014 -0.000000 -0.000000 0.000000 0.000000 0.000000 25 C 0.000034 0.000000 0.000000 0.000002 -0.000001 -0.000020 26 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 7 8 9 10 11 12 1 Cl -0.006406 -0.044608 0.001721 -0.000237 0.006942 -0.001387 2 C 0.000153 0.396467 -0.038745 0.013191 0.092673 0.379789 3 H -0.000001 -0.037324 -0.004717 -0.000200 0.007989 -0.036796 4 C -0.047065 0.073827 0.018922 -0.086761 0.124317 0.108572 5 C 0.013394 0.352112 -0.058252 0.009397 0.173637 -0.141725 6 N 0.232779 0.006165 -0.000127 0.016681 -0.053004 0.004481 7 O 7.943079 -0.000349 -0.000004 -0.006322 0.013158 -0.000375 8 C -0.000349 4.947325 0.435665 -0.002280 -0.139998 0.023626 9 H -0.000004 0.435665 0.522202 0.000012 -0.004081 0.010724 10 Cl -0.006322 -0.002280 0.000012 16.824104 0.352647 -0.052504 11 C 0.013158 -0.139998 -0.004081 0.352647 5.342799 0.300763 12 C -0.000375 0.023626 0.010724 -0.052504 0.300763 4.981770 13 H -0.000004 0.010987 -0.000130 0.001845 -0.058884 0.437797 14 Cl 0.000003 -0.000008 -0.000000 -0.000000 -0.000000 0.000000 15 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 16 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000023 -0.000000 -0.000000 0.000000 0.000000 -0.000000 18 C -0.001007 -0.000002 0.000000 -0.000001 0.000003 -0.000000 19 H 0.001515 -0.000001 -0.000000 -0.000002 0.000005 -0.000000 20 C 0.000005 -0.000001 -0.000001 0.000000 0.000001 0.000000 21 C -0.000808 -0.000057 0.000001 -0.000002 0.000026 -0.000002 22 H 0.002750 0.000130 -0.000001 0.000009 -0.000108 0.000005 23 Cl 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000016 0.000000 0.000000 -0.000000 -0.000000 0.000000 25 C -0.000271 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H -0.000003 -0.000000 -0.000000 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 Cl 0.000014 0.000764 -0.000000 0.000000 0.000096 -0.001282 2 C -0.039585 -0.000000 0.000000 -0.000000 0.000000 0.000000 3 H -0.004659 -0.000000 0.000000 0.000000 0.000000 -0.000000 4 C 0.018631 0.000001 0.000000 -0.000000 -0.000002 0.000093 5 C -0.004219 0.000165 -0.000000 0.000000 0.000000 -0.000029 6 N -0.000099 -0.000002 -0.000000 0.000000 -0.000002 -0.000241 7 O -0.000004 0.000003 -0.000000 0.000000 -0.000023 -0.001007 8 C 0.010987 -0.000008 -0.000000 -0.000000 -0.000000 -0.000002 9 H -0.000130 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 10 Cl 0.001845 -0.000000 -0.000000 0.000000 0.000000 -0.000001 11 C -0.058884 -0.000000 0.000000 -0.000000 0.000000 0.000003 12 C 0.437797 0.000000 -0.000000 0.000000 -0.000000 -0.000000 13 H 0.523199 0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 Cl 0.000000 16.831517 0.014042 -0.005636 -0.080028 0.015383 15 N -0.000000 0.014042 6.349298 0.255843 0.392947 0.002432 16 O 0.000000 -0.005636 0.255843 7.911573 -0.049681 0.000240 17 C -0.000000 -0.080028 0.392947 -0.049681 5.059655 -0.202063 18 C -0.000000 0.015383 0.002432 0.000240 -0.202063 5.166292 19 H -0.000000 -0.000081 0.000005 -0.000000 -0.001652 0.439273 20 C 0.000000 0.367419 -0.051454 0.012499 0.094888 0.153080 21 C -0.000000 -0.068126 0.003884 -0.000772 0.127549 0.318279 22 H 0.000000 -0.006719 -0.000159 -0.000008 0.020126 -0.051421 23 Cl 0.000000 -0.000238 0.014977 -0.006009 -0.085701 0.014972 24 C 0.000000 0.008627 -0.054926 0.013289 0.111863 0.135065 25 C -0.000000 -0.002695 0.003852 -0.000563 0.133222 0.325317 26 H 0.000000 0.000012 -0.000104 -0.000004 0.019428 -0.042571 19 20 21 22 23 24 1 Cl -0.000080 0.001052 -0.011202 0.017160 0.000000 -0.000014 2 C 0.000000 -0.000000 0.000004 -0.000009 -0.000000 -0.000000 3 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 4 C 0.000064 0.000067 0.000492 -0.001360 0.000000 0.000000 5 C -0.000010 -0.000059 -0.000164 0.000217 0.000000 0.000000 6 N -0.000270 -0.000067 -0.001397 0.002048 0.000000 0.000000 7 O 0.001515 0.000005 -0.000808 0.002750 0.000000 0.000016 8 C -0.000001 -0.000001 -0.000057 0.000130 0.000000 0.000000 9 H -0.000000 -0.000001 0.000001 -0.000001 0.000000 0.000000 10 Cl -0.000002 0.000000 -0.000002 0.000009 0.000000 -0.000000 11 C 0.000005 0.000001 0.000026 -0.000108 0.000000 -0.000000 12 C -0.000000 0.000000 -0.000002 0.000005 0.000000 0.000000 13 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 14 Cl -0.000081 0.367419 -0.068126 -0.006719 -0.000238 0.008627 15 N 0.000005 -0.051454 0.003884 -0.000159 0.014977 -0.054926 16 O -0.000000 0.012499 -0.000772 -0.000008 -0.006009 0.013289 17 C -0.001652 0.094888 0.127549 0.020126 -0.085701 0.111863 18 C 0.439273 0.153080 0.318279 -0.051421 0.014972 0.135065 19 H 0.504790 0.007612 -0.035246 -0.006057 -0.000180 0.008448 20 C 0.007612 5.373086 0.266442 -0.062204 0.011042 0.201462 21 C -0.035246 0.266442 5.039494 0.424997 -0.003209 -0.183071 22 H -0.006057 -0.062204 0.424997 0.564128 -0.000003 -0.004600 23 Cl -0.000180 0.011042 -0.003209 -0.000003 16.829206 0.352882 24 C 0.008448 0.201462 -0.183071 -0.004600 0.352882 5.373749 25 C -0.036561 -0.171661 0.063831 0.012019 -0.056898 0.271675 26 H -0.004586 -0.004844 0.012847 -0.000165 0.001857 -0.064011 25 26 1 Cl 0.000034 0.000000 2 C 0.000000 0.000000 3 H 0.000000 0.000000 4 C 0.000002 -0.000000 5 C -0.000001 -0.000000 6 N -0.000020 -0.000000 7 O -0.000271 -0.000003 8 C -0.000000 -0.000000 9 H -0.000000 -0.000000 10 Cl -0.000000 -0.000000 11 C 0.000000 0.000000 12 C -0.000000 0.000000 13 H -0.000000 0.000000 14 Cl -0.002695 0.000012 15 N 0.003852 -0.000104 16 O -0.000563 -0.000004 17 C 0.133222 0.019428 18 C 0.325317 -0.042571 19 H -0.036561 -0.004586 20 C -0.171661 -0.004844 21 C 0.063831 0.012847 22 H 0.012019 -0.000165 23 Cl -0.056898 0.001857 24 C 0.271675 -0.064011 25 C 5.009117 0.442622 26 H 0.442622 0.525882 Mulliken charges: 1 1 Cl -0.077050 2 C -0.235991 3 H 0.120735 4 C 0.451781 5 C -0.140976 6 N 0.069351 7 O -0.144213 8 C -0.021677 9 H 0.116814 10 Cl -0.069577 11 C -0.158887 12 C -0.014735 13 H 0.115109 14 Cl -0.074399 15 N 0.069364 16 O -0.130770 17 C 0.459379 18 C -0.271811 19 H 0.123015 20 C -0.198366 21 C 0.046211 22 H 0.089225 23 Cl -0.072696 24 C -0.170454 25 C 0.006979 26 H 0.113640 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.077050 2 C -0.115256 4 C 0.451781 5 C -0.140976 6 N 0.069351 7 O -0.144213 8 C 0.095137 10 Cl -0.069577 11 C -0.158887 12 C 0.100374 14 Cl -0.074399 15 N 0.069364 16 O -0.130770 17 C 0.459379 18 C -0.148796 20 C -0.198366 21 C 0.135436 23 Cl -0.072696 24 C -0.170454 25 C 0.120620 APT charges: 1 1 Cl -0.281412 2 C -0.353918 3 H 0.044705 4 C 0.444858 5 C 0.366157 6 N 0.211375 7 O -0.536818 8 C -0.020163 9 H 0.064494 10 Cl -0.242848 11 C -0.037546 12 C 0.247359 13 H 0.082234 14 Cl -0.255819 15 N 0.205216 16 O -0.511861 17 C 0.443868 18 C -0.377457 19 H 0.062636 20 C 0.132975 21 C 0.127947 22 H 0.082866 23 Cl -0.274245 24 C 0.163600 25 C 0.142561 26 H 0.069237 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.281412 2 C -0.309213 4 C 0.444858 5 C 0.366157 6 N 0.211375 7 O -0.536818 8 C 0.044331 10 Cl -0.242848 11 C -0.037546 12 C 0.329593 14 Cl -0.255819 15 N 0.205216 16 O -0.511861 17 C 0.443868 18 C -0.314821 20 C 0.132975 21 C 0.210813 23 Cl -0.274245 24 C 0.163600 25 C 0.211798 Electronic spatial extent (au): = 12947.1890 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5777 Y= -2.2389 Z= 0.0000 Tot= 2.3123 Quadrupole moment (field-independent basis, Debye-Ang): XX= -139.1663 YY= -129.8399 ZZ= -144.4706 XY= -6.3380 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3407 YY= 7.9857 ZZ= -6.6450 XY= -6.3380 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3605 YYY= -114.3253 ZZZ= 0.0000 XYY= 0.2049 XXY= 4.2137 XXZ= 0.0000 XZZ= 4.7168 YZZ= 14.8926 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3050.6893 YYYY= -13022.3357 ZZZZ= -154.8757 XXXY= -1568.7195 XXXZ= -0.0000 YYYX= -1569.0945 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2797.4943 XXZZ= -554.8428 YYZZ= -2429.8993 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -489.1383 N-N= 1.850452189799D+03 E-N=-9.757722468301D+03 KE= 2.555695993890D+03 Symmetry A' KE= 2.341152306009D+03 Symmetry A" KE= 2.145436878809D+02 Exact polarizability: 253.890 8.560 297.076 0.000 -0.000 107.921 Approx polarizability: 311.642 0.860 314.933 0.000 -0.000 144.803 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 36046 NPrTT= 114036 LenC2= 26999 LenP2D= 59091. LDataN: DoStor=T MaxTD1= 8 Len= 415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1965.2460 -720.5741 -716.8697 -270.4376 -16.7845 -5.5552 Low frequencies --- -0.6300 -0.0022 -0.0010 ****** 6 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.0910920 46.6506482 181.9017575 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 -- -1965.2459 -720.5741 -716.8697 Red. masses -- 8.2248 14.0395 14.0407 Frc consts -- 18.7157 4.2950 4.2513 IR Inten -- 94.1481 3.6748 4.0299 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 3 1 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 0.00 4 6 0.00 -0.00 0.01 -0.00 -0.00 -0.33 0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.46 0.00 0.00 -0.07 0.00 0.00 -0.00 6 7 0.00 -0.00 -0.01 -0.00 -0.00 0.85 0.00 0.00 0.00 7 8 0.00 0.00 -0.01 -0.00 -0.00 -0.40 -0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.35 0.00 0.00 0.00 0.00 -0.00 0.00 9 1 -0.00 -0.00 -0.39 -0.00 0.00 0.03 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 6 0.00 -0.00 -0.45 -0.00 -0.00 -0.08 -0.00 0.00 -0.00 12 6 -0.00 0.00 0.35 0.00 -0.00 0.01 -0.00 0.00 -0.00 13 1 -0.00 0.00 0.39 0.00 -0.00 0.04 -0.00 0.00 0.00 14 17 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.85 16 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.40 17 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.33 18 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 19 1 -0.00 -0.00 0.05 -0.00 0.00 0.01 0.00 -0.00 0.03 20 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.07 21 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 22 1 0.00 0.00 0.19 -0.00 0.00 0.01 -0.00 0.00 0.04 23 17 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.07 25 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 26 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 4 5 6 A" A" A" Frequencies -- -270.4370 -16.7815 -4.5251 Red. masses -- 4.3061 8.4922 9.7295 Frc consts -- 0.1856 0.0014 0.0001 IR Inten -- 0.0288 0.2903 0.0882 Atom AN X Y Z X Y Z X Y Z 1 17 -0.00 0.00 -0.00 -0.00 0.00 0.15 -0.00 0.00 -0.07 2 6 -0.00 -0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.31 3 1 0.00 0.00 -0.00 0.00 0.00 -0.23 0.00 0.00 0.44 4 6 0.00 0.00 -0.00 0.00 0.00 0.07 -0.00 0.00 -0.02 5 6 0.00 0.00 -0.00 0.00 0.00 0.05 -0.00 0.00 0.05 6 7 -0.00 0.00 -0.00 -0.00 0.00 0.18 -0.00 -0.00 -0.18 7 8 -0.00 0.00 -0.00 -0.00 -0.00 0.28 -0.00 -0.00 -0.32 8 6 -0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.22 9 1 0.00 -0.00 0.01 0.00 0.00 -0.10 0.00 0.00 0.27 10 17 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 11 6 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 0.08 12 6 -0.00 0.00 -0.00 0.00 0.00 -0.11 0.00 0.00 0.24 13 1 -0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 -0.00 0.32 14 17 0.00 -0.00 -0.02 -0.00 -0.00 -0.13 -0.00 -0.00 -0.21 15 7 0.00 -0.00 -0.00 0.00 -0.00 0.10 0.00 -0.00 0.05 16 8 -0.00 0.00 0.00 0.00 -0.00 0.22 0.00 -0.00 0.10 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.32 -0.00 0.00 -0.11 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.43 -0.00 0.00 -0.15 20 6 -0.00 -0.00 -0.26 -0.00 -0.00 -0.16 -0.00 -0.00 -0.12 21 6 0.00 -0.00 0.29 -0.00 0.00 -0.30 -0.00 0.00 -0.18 22 1 0.00 -0.00 0.60 -0.00 0.00 -0.39 -0.00 0.00 -0.28 23 17 -0.00 -0.00 0.02 0.00 -0.00 0.10 0.00 0.00 0.23 24 6 0.00 -0.00 0.26 0.00 0.00 -0.05 0.00 0.00 0.07 25 6 0.00 -0.00 -0.29 -0.00 0.00 -0.20 0.00 0.00 0.02 26 1 0.00 -0.00 -0.59 0.00 0.00 -0.21 0.00 0.00 0.08 7 8 9 A" A' A' Frequencies -- 6.8078 13.7604 26.4269 Red. masses -- 14.1965 11.9153 12.8562 Frc consts -- 0.0004 0.0013 0.0053 IR Inten -- 0.0482 0.2116 0.0076 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.00 0.35 0.13 -0.11 -0.00 -0.01 0.25 0.00 2 6 -0.00 -0.00 0.02 -0.16 -0.03 -0.00 0.12 0.22 -0.00 3 1 -0.00 -0.00 0.01 -0.23 -0.06 0.00 0.15 0.23 -0.00 4 6 0.00 0.00 0.04 0.03 0.06 -0.00 0.03 0.17 -0.00 5 6 0.00 -0.00 0.17 0.02 -0.04 -0.00 0.04 0.22 0.00 6 7 0.00 0.00 0.05 0.11 0.11 -0.00 -0.01 0.15 -0.00 7 8 0.00 0.00 0.05 0.18 0.14 -0.00 -0.06 0.13 -0.00 8 6 -0.00 -0.00 0.16 -0.07 -0.08 -0.00 0.08 0.24 0.00 9 1 -0.00 -0.00 0.27 -0.07 -0.16 -0.00 0.08 0.28 0.00 10 17 -0.00 0.00 -0.28 -0.05 0.25 0.00 0.07 0.09 -0.00 11 6 -0.00 0.00 -0.11 -0.06 0.12 0.00 0.07 0.15 -0.00 12 6 -0.00 0.00 -0.12 -0.15 0.07 0.00 0.11 0.17 -0.00 13 1 -0.00 0.00 -0.23 -0.21 0.12 0.00 0.14 0.15 -0.00 14 17 0.00 0.00 -0.22 0.16 0.07 0.00 -0.08 -0.20 0.00 15 7 -0.00 0.00 -0.20 -0.07 0.05 0.00 -0.03 -0.20 -0.00 16 8 -0.00 0.00 -0.33 -0.11 0.13 0.00 -0.01 -0.23 -0.00 17 6 -0.00 -0.00 -0.06 -0.02 -0.04 0.00 -0.04 -0.18 -0.00 18 6 0.00 -0.00 0.24 0.09 -0.23 -0.00 -0.06 -0.14 0.00 19 1 0.00 -0.00 0.36 0.13 -0.31 -0.00 -0.07 -0.12 0.00 20 6 0.00 -0.00 -0.05 0.09 -0.04 0.00 -0.06 -0.18 0.00 21 6 0.00 -0.00 0.10 0.14 -0.14 -0.00 -0.07 -0.16 0.00 22 1 0.00 -0.00 0.11 0.23 -0.14 -0.00 -0.09 -0.16 0.00 23 17 -0.00 -0.00 0.07 -0.21 -0.13 -0.00 0.01 -0.16 -0.00 24 6 -0.00 -0.00 0.08 -0.08 -0.14 -0.00 -0.03 -0.16 0.00 25 6 -0.00 -0.00 0.23 -0.02 -0.23 -0.00 -0.04 -0.14 0.00 26 1 -0.00 -0.00 0.34 -0.07 -0.30 -0.00 -0.03 -0.12 0.00 10 11 12 A' A" A" Frequencies -- 34.3632 79.7198 79.8463 Red. masses -- 13.1622 16.0625 16.1779 Frc consts -- 0.0092 0.0601 0.0608 IR Inten -- 0.0729 0.0715 0.3569 Atom AN X Y Z X Y Z X Y Z 1 17 -0.21 0.16 -0.00 -0.00 0.00 0.32 -0.00 0.00 -0.13 2 6 0.06 0.09 -0.00 0.00 0.00 -0.29 0.00 0.00 0.12 3 1 0.13 0.13 -0.00 0.00 0.00 -0.41 0.00 0.00 0.17 4 6 -0.12 0.00 0.00 -0.00 0.00 -0.13 0.00 0.00 0.06 5 6 -0.11 0.10 -0.00 -0.00 0.00 -0.04 0.00 0.00 0.02 6 7 -0.20 -0.04 0.00 -0.00 0.00 -0.29 -0.00 0.00 0.12 7 8 -0.27 -0.07 0.00 -0.00 0.00 -0.46 -0.00 0.00 0.19 8 6 -0.02 0.15 -0.00 0.00 0.00 -0.15 0.00 0.00 0.07 9 1 -0.02 0.23 -0.00 0.00 0.00 -0.11 0.00 0.00 0.05 10 17 -0.04 -0.19 0.00 0.00 0.00 0.31 0.00 0.00 -0.13 11 6 -0.03 -0.06 -0.00 0.00 0.00 -0.04 0.00 0.00 0.02 12 6 0.06 -0.01 -0.00 0.00 0.00 -0.17 0.00 0.00 0.07 13 1 0.12 -0.05 -0.00 0.00 0.00 -0.15 0.00 0.00 0.05 14 17 0.25 0.11 0.00 0.00 -0.00 -0.13 -0.00 -0.00 -0.32 15 7 0.05 0.09 0.00 -0.00 -0.00 0.12 -0.00 -0.00 0.30 16 8 0.01 0.17 0.00 -0.00 0.00 0.19 -0.00 -0.00 0.47 17 6 0.10 0.01 -0.00 0.00 -0.00 0.05 0.00 -0.00 0.14 18 6 0.19 -0.16 -0.00 0.00 -0.00 0.11 -0.00 -0.00 0.28 19 1 0.22 -0.22 -0.00 0.00 -0.00 0.16 -0.00 -0.00 0.40 20 6 0.19 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.04 21 6 0.24 -0.08 -0.00 0.00 -0.00 0.06 -0.00 -0.00 0.15 22 1 0.30 -0.08 -0.00 0.00 -0.00 0.05 -0.00 -0.00 0.12 23 17 -0.08 -0.07 -0.00 -0.00 -0.00 -0.13 -0.00 -0.00 -0.32 24 6 0.05 -0.08 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.04 25 6 0.09 -0.16 -0.00 0.00 -0.00 0.06 -0.00 -0.00 0.16 26 1 0.05 -0.22 -0.00 0.00 -0.00 0.05 -0.00 -0.00 0.13 13 14 15 A' A' A' Frequencies -- 138.7724 141.9426 190.8615 Red. masses -- 18.1922 18.0279 21.8329 Frc consts -- 0.2064 0.2140 0.4686 IR Inten -- 0.0229 0.0503 0.4420 Atom AN X Y Z X Y Z X Y Z 1 17 0.01 -0.00 0.00 -0.24 0.09 0.00 0.12 -0.04 -0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.04 -0.00 3 1 -0.00 -0.00 0.00 0.04 0.02 0.00 -0.02 0.04 -0.00 4 6 0.01 0.00 -0.00 -0.10 -0.05 -0.00 -0.03 0.06 0.00 5 6 0.01 0.00 0.00 -0.09 -0.01 -0.00 -0.02 0.04 0.00 6 7 -0.00 -0.00 0.00 0.14 0.07 0.00 -0.03 0.07 0.00 7 8 -0.05 -0.02 0.00 0.80 0.40 0.00 -0.02 0.08 -0.00 8 6 0.00 -0.00 0.00 -0.03 0.03 -0.00 -0.03 0.04 0.00 9 1 0.00 -0.00 0.00 -0.03 0.08 0.00 -0.03 0.04 0.00 10 17 0.01 0.02 0.00 -0.08 -0.24 -0.00 -0.04 -0.12 0.00 11 6 0.01 0.01 -0.00 -0.06 -0.06 -0.00 -0.03 0.04 0.00 12 6 0.00 0.00 0.00 0.01 -0.04 0.00 -0.02 0.05 -0.00 13 1 -0.00 0.01 -0.00 0.04 -0.06 0.00 -0.02 0.05 -0.00 14 17 -0.08 -0.25 0.00 -0.01 -0.03 -0.00 0.13 0.45 -0.00 15 7 -0.07 0.12 -0.00 -0.00 0.01 0.00 -0.24 -0.13 -0.00 16 8 -0.43 0.77 -0.00 -0.02 0.04 0.00 -0.24 -0.14 0.00 17 6 0.05 -0.11 0.00 0.00 -0.01 -0.00 -0.24 -0.13 -0.00 18 6 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.14 -0.08 0.00 19 1 -0.03 0.04 -0.00 0.00 -0.01 -0.00 -0.14 -0.08 0.00 20 6 0.01 -0.09 -0.00 0.00 -0.01 -0.00 -0.16 -0.08 -0.00 21 6 -0.04 -0.03 -0.00 -0.00 -0.00 -0.00 -0.14 -0.12 0.00 22 1 -0.08 -0.03 -0.00 0.00 -0.00 -0.00 -0.16 -0.12 0.00 23 17 0.26 -0.07 0.00 0.01 -0.01 0.00 0.44 -0.13 0.00 24 6 0.07 -0.06 0.00 0.00 -0.01 -0.00 -0.16 -0.09 -0.00 25 6 0.04 0.01 0.00 0.00 -0.00 -0.00 -0.18 -0.06 -0.00 26 1 0.07 0.05 0.00 0.00 -0.00 0.00 -0.20 -0.08 -0.00 16 17 18 A' A" A" Frequencies -- 191.9221 221.4273 222.1809 Red. masses -- 21.8680 7.2191 7.2416 Frc consts -- 0.4746 0.2085 0.2106 IR Inten -- 0.4372 0.3253 1.3100 Atom AN X Y Z X Y Z X Y Z 1 17 0.45 -0.15 0.00 -0.00 -0.00 0.03 -0.00 -0.00 -0.07 2 6 -0.08 0.14 -0.00 -0.00 -0.00 0.08 -0.00 -0.00 -0.24 3 1 -0.08 0.14 -0.00 -0.00 0.00 0.18 0.00 -0.00 -0.56 4 6 -0.11 0.24 0.00 0.00 -0.00 -0.13 -0.00 -0.00 0.40 5 6 -0.07 0.16 -0.00 0.00 -0.00 -0.12 -0.00 -0.00 0.32 6 7 -0.11 0.25 0.00 0.00 -0.00 -0.02 0.00 -0.00 0.07 7 8 -0.13 0.25 -0.00 0.00 -0.00 0.06 0.00 0.00 -0.21 8 6 -0.12 0.14 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.03 9 1 -0.12 0.16 -0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.22 10 17 -0.15 -0.43 -0.00 0.00 0.00 0.01 0.00 0.00 -0.07 11 6 -0.08 0.17 0.00 0.00 -0.00 -0.08 0.00 -0.00 0.31 12 6 -0.05 0.18 0.00 -0.00 -0.00 0.05 0.00 -0.00 -0.04 13 1 -0.07 0.20 0.00 0.00 -0.00 0.14 0.00 -0.00 -0.25 14 17 -0.04 -0.13 -0.00 0.00 0.00 -0.07 0.00 0.00 -0.02 15 7 0.07 0.04 0.00 -0.00 -0.00 0.07 -0.00 -0.00 0.02 16 8 0.06 0.04 -0.00 -0.00 -0.00 -0.21 -0.00 0.00 -0.07 17 6 0.06 0.04 0.00 -0.00 -0.00 0.39 -0.00 -0.00 0.13 18 6 0.03 0.02 -0.00 -0.00 0.00 -0.24 -0.00 0.00 -0.08 19 1 0.03 0.03 -0.00 -0.00 0.00 -0.56 -0.00 0.00 -0.18 20 6 0.04 0.02 0.00 -0.00 -0.00 0.30 -0.00 -0.00 0.10 21 6 0.03 0.03 -0.00 -0.00 -0.00 -0.04 -0.00 -0.00 -0.01 22 1 0.05 0.03 -0.00 -0.00 -0.00 -0.24 -0.00 -0.00 -0.08 23 17 -0.12 0.04 -0.00 0.00 -0.00 -0.08 0.00 -0.00 -0.02 24 6 0.04 0.03 0.00 -0.00 -0.00 0.32 0.00 -0.00 0.10 25 6 0.05 0.02 0.00 -0.00 0.00 -0.03 -0.00 0.00 -0.01 26 1 0.05 0.03 -0.00 -0.00 0.00 -0.23 0.00 0.00 -0.08 19 20 21 A" A" A' Frequencies -- 232.4505 251.4646 325.9187 Red. masses -- 6.1019 8.7007 8.8652 Frc consts -- 0.1943 0.3242 0.5548 IR Inten -- 0.0105 0.0040 3.3300 Atom AN X Y Z X Y Z X Y Z 1 17 -0.00 -0.00 -0.10 -0.00 0.00 0.01 -0.13 0.06 -0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.14 -0.07 -0.00 3 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.34 -0.17 -0.00 4 6 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.21 0.11 0.00 5 6 0.00 -0.00 0.28 0.00 0.00 -0.02 0.18 -0.14 0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.43 0.21 0.00 7 8 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.16 -0.08 -0.00 8 6 0.00 0.00 0.34 -0.00 0.00 -0.01 0.08 -0.20 -0.00 9 1 0.00 0.00 0.55 0.00 0.00 -0.02 0.07 -0.37 -0.00 10 17 -0.00 -0.00 0.11 -0.00 0.00 -0.01 -0.03 -0.14 -0.00 11 6 -0.00 0.00 -0.30 0.00 0.00 0.02 -0.00 0.23 0.00 12 6 0.00 -0.00 -0.33 -0.00 0.00 0.01 -0.11 0.18 0.00 13 1 0.00 -0.00 -0.53 -0.00 0.00 0.02 -0.25 0.28 0.00 14 17 0.00 0.00 -0.01 -0.00 -0.00 -0.13 0.01 0.01 -0.00 15 7 0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.00 16 8 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 17 6 -0.00 -0.00 0.03 0.00 0.00 0.01 0.01 -0.01 -0.00 18 6 0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.00 19 1 0.00 -0.00 -0.04 0.00 -0.00 -0.01 -0.01 0.02 -0.00 20 6 0.00 0.00 0.04 0.00 0.00 0.46 -0.01 -0.01 0.00 21 6 0.00 -0.00 0.00 0.00 0.00 0.31 -0.01 -0.00 -0.00 22 1 0.00 -0.00 -0.00 0.00 0.00 0.42 -0.03 -0.00 -0.00 23 17 -0.00 -0.00 -0.00 0.00 -0.00 0.12 -0.01 -0.00 0.00 24 6 -0.00 0.00 0.01 -0.00 -0.00 -0.45 0.01 -0.00 -0.00 25 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.31 0.01 0.01 0.00 26 1 -0.00 -0.00 -0.03 -0.00 -0.00 -0.43 0.02 0.02 0.00 22 23 24 A' A' A' Frequencies -- 326.6384 354.5893 354.7887 Red. masses -- 8.8877 20.4358 20.4327 Frc consts -- 0.5587 1.5139 1.5154 IR Inten -- 2.9883 0.6248 0.7332 Atom AN X Y Z X Y Z X Y Z 1 17 -0.01 0.00 -0.00 0.07 0.09 0.00 -0.24 -0.34 0.00 2 6 -0.01 -0.00 -0.00 -0.02 0.03 0.00 0.05 -0.11 0.00 3 1 -0.02 -0.01 -0.00 -0.02 0.03 0.00 0.05 -0.11 0.00 4 6 0.01 0.01 0.00 0.03 -0.06 -0.00 -0.12 0.23 -0.00 5 6 0.01 -0.01 0.00 0.06 0.03 0.00 -0.23 -0.10 -0.00 6 7 0.02 0.02 0.00 0.05 -0.09 -0.00 -0.16 0.31 -0.00 7 8 -0.02 -0.00 -0.00 0.05 -0.10 -0.00 -0.17 0.35 0.00 8 6 0.00 -0.01 -0.00 0.03 0.01 0.00 -0.11 -0.05 -0.00 9 1 0.00 -0.02 -0.00 0.03 -0.04 0.00 -0.10 0.15 -0.00 10 17 0.00 -0.01 -0.00 -0.11 0.00 0.00 0.41 -0.01 0.00 11 6 0.00 0.01 0.00 -0.06 -0.03 -0.00 0.21 0.12 -0.00 12 6 -0.00 0.01 0.00 -0.03 -0.01 -0.00 0.10 0.05 0.00 13 1 -0.01 0.02 0.00 0.02 -0.05 -0.00 -0.06 0.17 0.00 14 17 -0.05 -0.13 0.00 0.35 -0.23 -0.00 0.10 -0.06 -0.00 15 7 -0.23 0.42 0.00 -0.31 -0.17 -0.00 -0.08 -0.06 0.00 16 8 0.09 -0.16 -0.00 -0.34 -0.19 0.00 -0.10 -0.05 0.00 17 6 -0.12 0.21 0.00 -0.23 -0.13 -0.00 -0.06 -0.04 -0.00 18 6 0.08 -0.14 -0.00 0.11 0.06 0.00 0.03 0.02 0.00 19 1 0.18 -0.33 -0.00 0.10 0.06 0.00 0.03 0.02 0.00 20 6 0.13 0.18 -0.00 0.10 -0.22 -0.00 0.03 -0.06 0.00 21 6 0.20 0.09 -0.00 0.05 -0.10 0.00 0.01 -0.03 0.00 22 1 0.36 0.09 -0.00 -0.15 -0.11 0.00 -0.04 -0.03 0.00 23 17 0.14 -0.02 -0.00 -0.01 0.41 0.00 -0.00 0.12 -0.00 24 6 -0.23 -0.01 0.00 -0.13 0.21 -0.00 -0.03 0.06 -0.00 25 6 -0.18 -0.12 0.00 -0.06 0.10 -0.00 -0.01 0.03 -0.00 26 1 -0.27 -0.26 0.00 -0.17 -0.07 -0.00 -0.04 -0.02 -0.00 25 26 27 A' A' A" Frequencies -- 420.2387 421.2416 517.9398 Red. masses -- 9.2284 9.1737 4.6704 Frc consts -- 0.9602 0.9591 0.7382 IR Inten -- 2.8295 4.4668 1.2922 Atom AN X Y Z X Y Z X Y Z 1 17 0.09 0.22 -0.00 0.03 0.07 -0.00 -0.00 0.00 0.01 2 6 -0.30 -0.15 0.00 -0.10 -0.05 -0.00 -0.00 -0.00 0.09 3 1 -0.27 -0.13 0.00 -0.09 -0.04 0.00 -0.00 -0.00 0.18 4 6 0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.10 5 6 0.02 0.06 0.00 0.01 0.02 0.00 0.00 -0.00 -0.04 6 7 -0.14 -0.07 0.00 -0.04 -0.02 0.00 -0.00 -0.00 0.02 7 8 0.04 0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 8 6 -0.26 -0.13 0.00 -0.08 -0.04 0.00 -0.00 -0.00 -0.06 9 1 -0.27 -0.34 0.00 -0.09 -0.11 0.00 0.00 -0.00 -0.12 10 17 0.23 -0.06 0.00 0.07 -0.02 0.00 0.00 -0.00 0.01 11 6 0.06 -0.02 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.04 12 6 -0.26 -0.13 -0.00 -0.09 -0.04 -0.00 -0.00 0.00 -0.06 13 1 -0.43 -0.01 -0.00 -0.14 -0.00 -0.00 -0.00 0.00 -0.12 14 17 0.07 -0.03 -0.00 -0.22 0.08 0.00 0.00 -0.00 0.02 15 7 -0.03 0.05 -0.00 0.08 -0.14 0.00 0.00 -0.00 0.05 16 8 0.01 -0.01 0.00 -0.02 0.04 -0.00 0.00 0.00 -0.08 17 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.32 18 6 -0.05 0.10 -0.00 0.16 -0.30 -0.00 -0.00 -0.00 0.28 19 1 -0.05 0.08 -0.00 0.15 -0.27 -0.00 -0.00 -0.00 0.55 20 6 0.02 -0.01 0.00 -0.06 0.02 0.00 0.00 0.00 -0.13 21 6 -0.05 0.08 -0.00 0.14 -0.26 -0.00 0.00 0.00 -0.19 22 1 -0.11 0.08 0.00 0.35 -0.26 -0.00 0.00 0.00 -0.39 23 17 -0.02 -0.07 -0.00 0.05 0.23 -0.00 -0.00 0.00 0.02 24 6 -0.01 -0.02 0.00 0.01 0.06 0.00 -0.00 -0.00 -0.13 25 6 -0.05 0.08 0.00 0.14 -0.26 0.00 0.00 -0.00 -0.19 26 1 -0.01 0.14 0.00 0.03 -0.44 0.00 -0.00 -0.00 -0.40 28 29 30 A" A' A' Frequencies -- 518.6139 566.1191 566.2213 Red. masses -- 4.6766 10.2321 10.2355 Frc consts -- 0.7411 1.9321 1.9334 IR Inten -- 0.2668 9.2070 10.6702 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.00 0.02 -0.06 -0.14 -0.00 -0.02 -0.05 -0.00 2 6 0.00 0.00 0.28 -0.20 0.40 -0.00 -0.06 0.13 -0.00 3 1 0.00 0.00 0.55 -0.20 0.40 0.00 -0.07 0.13 0.00 4 6 -0.00 -0.00 0.32 0.04 -0.08 0.00 0.01 -0.03 0.00 5 6 -0.00 0.00 -0.13 -0.05 0.15 0.00 -0.01 0.05 0.00 6 7 0.00 -0.00 0.05 0.11 -0.22 0.00 0.03 -0.07 0.00 7 8 -0.00 -0.00 -0.08 0.14 -0.28 -0.00 0.05 -0.09 -0.00 8 6 0.00 0.00 -0.19 -0.08 0.27 0.00 -0.03 0.09 0.00 9 1 -0.00 0.00 -0.38 -0.09 0.18 0.00 -0.03 0.06 0.00 10 17 -0.00 0.00 0.02 0.15 -0.04 0.00 0.05 -0.01 0.00 11 6 -0.00 -0.00 -0.13 -0.09 0.13 -0.00 -0.03 0.04 -0.00 12 6 0.00 -0.00 -0.19 -0.16 0.23 -0.00 -0.05 0.08 -0.00 13 1 0.00 -0.00 -0.40 -0.09 0.19 -0.00 -0.03 0.06 0.00 14 17 -0.00 0.00 -0.01 0.05 -0.02 -0.00 -0.14 0.05 -0.00 15 7 -0.00 0.00 -0.02 0.07 0.04 0.00 -0.22 -0.12 0.00 16 8 0.00 -0.00 0.03 0.09 0.05 0.00 -0.27 -0.15 -0.00 17 6 -0.00 0.00 -0.10 0.03 0.01 0.00 -0.08 -0.04 0.00 18 6 -0.00 0.00 -0.09 -0.13 -0.07 -0.00 0.39 0.21 -0.00 19 1 -0.00 0.00 -0.17 -0.13 -0.07 0.00 0.39 0.22 0.00 20 6 -0.00 0.00 0.04 -0.05 -0.02 -0.00 0.15 0.05 -0.00 21 6 -0.00 -0.00 0.06 -0.09 -0.03 0.00 0.26 0.09 0.00 22 1 -0.00 -0.00 0.12 -0.06 -0.03 0.00 0.17 0.10 -0.00 23 17 0.00 -0.00 -0.01 0.01 0.05 -0.00 -0.04 -0.15 -0.00 24 6 0.00 -0.00 0.04 -0.04 -0.03 -0.00 0.12 0.10 -0.00 25 6 -0.00 0.00 0.06 -0.07 -0.06 0.00 0.22 0.17 0.00 26 1 0.00 0.00 0.12 -0.06 -0.03 0.00 0.18 0.09 0.00 31 32 33 A' A' A" Frequencies -- 618.0095 618.5777 678.0852 Red. masses -- 7.5945 7.6066 3.4426 Frc consts -- 1.7090 1.7149 0.9326 IR Inten -- 4.8291 3.5876 21.7151 Atom AN X Y Z X Y Z X Y Z 1 17 0.03 0.01 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 0.02 3 1 0.34 0.17 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 4 6 -0.09 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 5 6 -0.19 0.11 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 6 7 0.43 0.21 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 7 8 -0.09 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 -0.25 0.18 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.01 9 1 -0.25 0.29 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.04 10 17 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 -0.02 -0.22 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.03 12 6 -0.01 -0.31 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.02 13 1 0.08 -0.38 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.08 14 17 -0.00 0.00 -0.00 -0.01 0.03 -0.00 0.00 -0.00 0.00 15 7 -0.01 0.02 -0.00 -0.23 0.42 0.00 0.00 -0.00 0.03 16 8 0.00 -0.00 -0.00 0.05 -0.09 -0.00 0.00 0.00 -0.04 17 6 0.00 -0.00 0.00 0.05 -0.09 0.00 0.00 0.00 0.25 18 6 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.22 19 1 -0.01 0.01 0.00 -0.19 0.34 0.00 -0.00 0.00 0.18 20 6 -0.00 -0.01 0.00 -0.11 -0.19 0.00 -0.00 0.00 -0.20 21 6 -0.01 -0.01 -0.00 -0.17 -0.26 -0.00 -0.00 -0.00 0.12 22 1 -0.01 -0.01 -0.00 -0.28 -0.26 0.00 0.00 0.00 0.61 23 17 -0.00 0.00 0.00 -0.02 0.02 0.00 -0.00 -0.00 0.00 24 6 0.01 -0.00 0.00 0.22 -0.01 -0.00 -0.00 0.00 -0.20 25 6 0.01 0.00 -0.00 0.31 0.01 0.00 0.00 0.00 0.12 26 1 0.02 0.00 -0.00 0.38 0.10 0.00 -0.00 -0.00 0.60 34 35 36 A" A" A" Frequencies -- 680.5413 767.0140 769.0285 Red. masses -- 3.5144 1.3625 1.3479 Frc consts -- 0.9590 0.4723 0.4697 IR Inten -- 33.1288 30.4409 35.0830 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.22 -0.00 0.00 -0.00 0.00 -0.00 -0.06 3 1 0.00 0.00 0.16 -0.00 0.00 0.00 0.00 -0.00 0.85 4 6 0.00 -0.00 0.25 0.00 -0.00 0.00 -0.00 0.00 -0.03 5 6 0.00 -0.00 -0.20 0.00 0.00 -0.01 -0.00 0.00 0.08 6 7 -0.00 -0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 8 -0.00 0.00 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 0.12 0.00 0.00 0.00 -0.00 -0.00 -0.09 9 1 0.00 -0.00 0.61 0.00 -0.00 0.02 -0.00 0.00 0.35 10 17 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 -0.20 -0.00 -0.00 0.01 0.00 0.00 0.08 12 6 0.00 0.00 0.12 -0.00 -0.00 -0.00 0.00 0.00 -0.08 13 1 -0.00 0.00 0.60 0.00 -0.00 -0.02 -0.00 0.00 0.34 14 17 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 0.00 0.02 0.00 0.00 -0.04 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.02 -0.00 -0.00 -0.06 -0.00 -0.00 0.00 19 1 -0.00 0.00 0.02 -0.00 -0.00 0.86 -0.00 -0.00 -0.00 20 6 -0.00 0.00 -0.02 0.00 0.00 0.08 0.00 -0.00 -0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.00 22 1 -0.00 -0.00 0.06 0.00 0.00 0.34 0.00 0.00 0.00 23 17 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.02 0.00 -0.00 0.08 0.00 -0.00 -0.00 25 6 0.00 0.00 0.01 0.00 -0.00 -0.09 -0.00 -0.00 0.00 26 1 0.00 0.00 0.06 0.00 -0.00 0.33 -0.00 0.00 -0.00 37 38 39 A' A' A' Frequencies -- 791.2135 792.6869 823.7144 Red. masses -- 6.3122 6.3403 9.3935 Frc consts -- 2.3282 2.3473 3.7552 IR Inten -- 24.0995 24.7595 66.4618 Atom AN X Y Z X Y Z X Y Z 1 17 -0.02 -0.03 0.00 -0.00 -0.01 0.00 -0.08 -0.09 -0.00 2 6 -0.15 0.30 -0.00 -0.02 0.03 -0.00 -0.03 -0.01 0.00 3 1 -0.15 0.30 0.00 -0.01 0.04 0.00 0.32 0.16 -0.00 4 6 0.06 -0.13 -0.00 0.01 -0.01 -0.00 0.30 0.15 0.00 5 6 0.19 -0.03 0.00 0.03 0.00 0.00 0.24 0.26 0.00 6 7 -0.05 0.10 -0.00 -0.01 0.01 -0.00 -0.08 -0.04 0.00 7 8 -0.10 0.19 0.00 -0.01 0.02 0.00 0.02 0.01 -0.00 8 6 0.30 0.02 -0.00 0.03 0.00 -0.00 -0.18 0.09 0.00 9 1 0.29 -0.36 0.00 0.03 -0.04 0.00 -0.19 -0.12 0.00 10 17 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.12 -0.01 0.00 11 6 -0.10 -0.17 0.00 -0.00 -0.02 0.00 0.35 0.04 -0.00 12 6 -0.20 -0.23 -0.00 -0.02 -0.03 -0.00 -0.04 -0.20 -0.00 13 1 0.11 -0.45 0.00 0.01 -0.05 0.00 -0.21 -0.08 -0.00 14 17 -0.00 0.00 0.00 0.03 -0.01 0.00 0.06 -0.05 -0.00 15 7 0.01 0.01 -0.00 -0.10 -0.06 -0.00 0.03 -0.05 0.00 16 8 0.02 0.01 0.00 -0.19 -0.10 -0.00 -0.00 0.01 0.00 17 6 -0.01 -0.01 -0.00 0.12 0.06 0.00 -0.11 0.19 0.00 18 6 0.03 0.02 0.00 -0.29 -0.16 0.00 0.01 -0.02 0.00 19 1 0.04 0.02 -0.00 -0.29 -0.17 -0.00 -0.11 0.20 -0.00 20 6 -0.00 -0.02 -0.00 0.02 0.19 -0.00 -0.17 0.15 -0.00 21 6 0.00 -0.03 0.00 -0.03 0.31 0.00 -0.05 -0.12 -0.00 22 1 -0.04 -0.03 -0.00 0.34 0.31 -0.00 0.07 -0.12 -0.00 23 17 -0.00 -0.00 0.00 0.00 0.04 0.00 0.01 -0.08 -0.00 24 6 -0.02 0.01 -0.00 0.17 -0.09 -0.00 -0.04 0.23 -0.00 25 6 -0.03 0.02 0.00 0.24 -0.19 0.00 0.13 -0.02 0.00 26 1 -0.05 -0.02 -0.00 0.44 0.14 -0.00 0.05 -0.14 -0.00 40 41 42 A' A" A" Frequencies -- 824.1500 919.5726 933.6499 Red. masses -- 9.3518 1.1742 1.2634 Frc consts -- 3.7424 0.5850 0.6489 IR Inten -- 52.1076 0.0030 0.1749 Atom AN X Y Z X Y Z X Y Z 1 17 0.05 0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 1 -0.21 -0.11 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 4 6 -0.20 -0.10 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.16 -0.17 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 6 7 0.05 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 8 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 0.12 -0.06 -0.00 0.00 0.00 -0.08 0.00 0.00 0.03 9 1 0.12 0.08 -0.00 0.00 0.00 0.67 0.00 -0.00 -0.23 10 17 0.08 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 -0.23 -0.02 0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 12 6 0.02 0.13 -0.00 -0.00 -0.00 0.08 -0.00 -0.00 -0.03 13 1 0.14 0.05 0.00 0.00 -0.00 -0.66 -0.00 0.00 0.22 14 17 0.09 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 7 0.04 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 8 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.16 0.30 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 1 -0.18 0.31 0.00 0.00 0.00 -0.06 0.00 -0.00 -0.04 20 6 -0.26 0.23 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 21 6 -0.08 -0.17 -0.00 0.00 0.00 -0.04 -0.00 0.00 -0.11 22 1 0.14 -0.17 -0.00 -0.00 0.00 0.23 -0.00 0.00 0.69 23 17 0.01 -0.12 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.05 0.34 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 25 6 0.20 -0.03 0.00 -0.00 0.00 0.03 -0.00 0.00 0.10 26 1 0.10 -0.20 -0.00 -0.00 -0.00 -0.19 -0.00 -0.00 -0.62 43 44 45 A" A" A' Frequencies -- 970.0633 975.3056 1095.8473 Red. masses -- 1.3200 1.3206 2.3913 Frc consts -- 0.7318 0.7401 1.6919 IR Inten -- 0.9158 1.2700 13.9186 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.11 0.02 -0.05 0.00 3 1 0.00 0.00 -0.00 0.00 0.00 0.59 0.03 -0.06 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.04 0.07 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.10 -0.04 0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 7 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.05 -0.00 8 6 0.00 0.00 0.01 -0.00 0.00 0.09 0.17 0.07 0.00 9 1 -0.00 -0.00 -0.03 -0.00 0.00 -0.55 0.20 0.56 -0.00 10 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.05 0.00 12 6 -0.00 0.00 -0.01 0.00 0.00 0.09 -0.16 -0.10 -0.00 13 1 0.00 -0.00 0.03 -0.00 0.00 -0.57 -0.57 0.17 0.00 14 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.00 17 6 -0.00 0.00 0.01 0.00 -0.00 0.00 0.03 0.02 0.00 18 6 -0.00 -0.00 0.11 0.00 -0.00 0.00 -0.03 -0.01 -0.00 19 1 0.00 -0.00 -0.59 -0.00 0.00 -0.00 -0.04 -0.01 -0.00 20 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.04 0.00 21 6 -0.00 0.00 -0.08 -0.00 0.00 -0.00 0.04 -0.08 -0.00 22 1 0.00 0.00 0.49 0.00 0.00 0.00 0.27 -0.08 -0.00 23 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 0.01 -0.00 0.00 0.00 0.03 -0.04 0.00 25 6 0.00 -0.00 -0.10 0.00 0.00 -0.00 -0.05 0.07 -0.00 26 1 0.00 0.00 0.62 0.00 0.00 0.00 0.07 0.27 0.00 46 47 48 A' A' A' Frequencies -- 1097.8584 1116.1717 1117.0135 Red. masses -- 2.4019 6.6145 6.6442 Frc consts -- 1.7057 4.8552 4.8844 IR Inten -- 8.9284 24.0407 36.5165 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 0.01 -0.03 0.00 -0.11 0.22 0.00 -0.11 0.22 0.00 3 1 0.01 -0.04 -0.00 -0.11 0.23 -0.00 -0.12 0.23 -0.00 4 6 -0.02 0.03 0.00 -0.03 0.07 0.00 -0.03 0.06 0.00 5 6 -0.04 -0.01 0.00 -0.17 -0.22 -0.00 -0.19 -0.23 -0.00 6 7 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 8 0.01 -0.02 -0.00 0.02 -0.03 -0.00 0.02 -0.03 -0.00 8 6 0.08 0.03 -0.00 -0.03 -0.07 -0.00 -0.02 -0.07 -0.00 9 1 0.10 0.28 -0.00 -0.05 -0.32 0.00 -0.04 -0.26 0.00 10 17 -0.00 -0.00 -0.00 -0.04 0.00 -0.00 -0.04 0.00 -0.00 11 6 0.03 0.03 -0.00 0.28 0.00 0.00 0.30 0.01 0.00 12 6 -0.07 -0.04 -0.00 0.07 -0.02 -0.00 0.07 -0.03 -0.00 13 1 -0.27 0.09 0.00 0.28 -0.15 0.00 0.24 -0.13 0.00 14 17 -0.01 0.01 -0.00 -0.03 0.02 -0.00 0.03 -0.02 -0.00 15 7 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 16 8 0.04 0.02 -0.00 0.03 0.02 0.00 -0.03 -0.02 0.00 17 6 -0.07 -0.04 0.00 -0.06 -0.03 -0.00 0.05 0.03 -0.00 18 6 0.04 0.03 0.00 -0.21 -0.12 0.00 0.21 0.12 0.00 19 1 0.05 0.04 -0.00 -0.23 -0.12 -0.00 0.21 0.16 -0.00 20 6 0.05 -0.10 -0.00 0.24 -0.18 -0.00 -0.23 0.16 0.00 21 6 -0.07 0.17 0.00 0.07 -0.02 -0.00 -0.08 0.03 -0.00 22 1 -0.55 0.18 -0.00 0.29 -0.03 0.00 -0.30 0.05 0.00 23 17 0.00 -0.01 0.00 -0.00 -0.04 0.00 0.00 0.04 -0.00 24 6 -0.06 0.09 -0.00 -0.02 0.30 0.00 0.01 -0.28 0.00 25 6 0.11 -0.15 -0.00 0.02 0.07 0.00 -0.01 -0.09 0.00 26 1 -0.16 -0.59 0.00 0.12 0.26 -0.00 -0.14 -0.32 -0.00 49 50 51 A' A' A' Frequencies -- 1177.8534 1178.9601 1219.9492 Red. masses -- 1.2985 1.2919 3.6857 Frc consts -- 1.0614 1.0580 3.2319 IR Inten -- 19.9576 19.9529 166.0843 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 2 6 0.06 0.03 0.00 0.07 0.03 0.00 0.01 -0.02 -0.00 3 1 0.50 0.25 -0.00 0.60 0.30 -0.00 0.01 -0.02 0.00 4 6 0.01 0.02 -0.00 0.02 0.00 -0.00 -0.17 0.35 0.00 5 6 -0.01 -0.03 -0.00 -0.02 -0.05 -0.00 0.03 0.11 0.00 6 7 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.02 -0.00 7 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.08 -0.15 0.00 8 6 -0.02 -0.03 -0.00 -0.03 -0.04 -0.00 0.10 -0.05 -0.00 9 1 -0.03 -0.22 0.00 -0.04 -0.23 0.00 0.08 -0.60 -0.00 10 17 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 11 6 -0.05 0.01 0.00 -0.04 0.02 0.00 -0.11 0.04 0.00 12 6 -0.04 -0.00 0.00 -0.04 0.00 0.00 -0.02 -0.11 -0.00 13 1 -0.17 0.08 -0.00 -0.23 0.13 -0.00 0.44 -0.44 0.00 14 17 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 7 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 16 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 17 6 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.00 -0.02 -0.00 18 6 -0.04 0.06 0.00 0.03 -0.05 -0.00 0.01 -0.01 -0.00 19 1 -0.33 0.59 -0.00 0.27 -0.49 0.00 0.05 -0.08 0.00 20 6 0.05 -0.01 0.00 -0.04 0.01 0.00 -0.02 0.00 -0.00 21 6 0.04 -0.03 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 22 1 0.24 -0.03 -0.00 -0.20 0.03 -0.00 0.04 0.02 -0.00 23 17 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.05 0.00 0.01 0.04 -0.00 0.00 0.01 -0.00 25 6 0.00 -0.04 -0.00 0.00 0.04 0.00 0.00 0.01 0.00 26 1 -0.11 -0.22 0.00 0.09 0.18 0.00 -0.01 -0.01 -0.00 52 53 54 A' A' A' Frequencies -- 1222.9211 1244.7881 1247.0603 Red. masses -- 3.6727 1.6659 1.6670 Frc consts -- 3.2362 1.5209 1.5275 IR Inten -- 159.0757 9.7010 9.3723 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 3 1 0.01 0.01 0.00 0.12 0.06 -0.00 -0.01 -0.00 -0.00 4 6 -0.01 0.01 -0.00 0.14 0.07 -0.00 0.01 -0.01 0.00 5 6 0.00 0.00 -0.00 -0.01 -0.11 -0.00 -0.00 -0.00 -0.00 6 7 -0.00 0.00 -0.00 -0.03 -0.02 0.00 0.00 -0.00 0.00 7 8 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 8 6 0.00 -0.00 0.00 -0.06 -0.02 -0.00 -0.00 0.00 -0.00 9 1 0.00 -0.02 -0.00 -0.03 0.68 0.00 -0.00 0.01 0.00 10 17 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 0.00 -0.09 0.06 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.05 -0.03 -0.00 0.00 0.01 0.00 13 1 0.00 -0.01 -0.00 0.52 -0.43 0.00 -0.02 0.02 0.00 14 17 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 15 7 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.00 16 8 -0.15 -0.08 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 17 6 0.35 0.17 0.00 0.00 -0.00 -0.00 0.06 -0.15 -0.00 18 6 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 19 1 0.00 -0.05 -0.00 0.00 -0.01 0.00 0.05 -0.10 0.00 20 6 0.09 -0.03 -0.00 -0.00 -0.00 -0.00 -0.11 0.01 0.00 21 6 -0.05 -0.09 -0.00 -0.00 0.00 0.00 -0.02 0.06 0.00 22 1 -0.54 -0.10 0.00 0.01 0.00 -0.00 0.71 0.06 -0.00 23 17 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 24 6 0.04 0.11 0.00 0.00 0.00 -0.00 0.06 0.09 -0.00 25 6 -0.11 0.02 -0.00 -0.00 0.00 0.00 -0.03 0.05 0.00 26 1 -0.45 -0.50 0.00 -0.01 -0.01 -0.00 -0.39 -0.52 -0.00 55 56 57 A' A' A' Frequencies -- 1308.4513 1309.6680 1410.2874 Red. masses -- 5.8736 5.9381 2.9649 Frc consts -- 5.9248 6.0010 3.4743 IR Inten -- 119.7106 108.9006 187.6912 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 2 6 -0.19 -0.10 0.00 -0.10 -0.05 0.00 0.04 -0.09 -0.00 3 1 0.55 0.28 -0.00 0.29 0.14 -0.00 0.05 -0.10 0.00 4 6 -0.25 -0.13 0.00 -0.14 -0.07 0.00 0.07 -0.14 0.00 5 6 0.24 -0.15 -0.00 0.13 -0.07 -0.00 -0.17 0.09 -0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 7 8 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.00 8 6 -0.01 0.17 -0.00 -0.00 0.09 -0.00 0.07 0.05 -0.00 9 1 -0.01 0.16 0.00 -0.00 0.07 0.00 0.05 -0.53 0.00 10 17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 0.03 0.28 0.00 0.02 0.15 0.00 0.03 0.19 -0.00 12 6 0.13 -0.11 -0.00 0.07 -0.06 -0.00 -0.08 -0.02 0.00 13 1 0.12 -0.10 0.00 0.07 -0.06 0.00 0.39 -0.36 -0.00 14 17 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.00 16 8 0.00 -0.00 0.00 -0.00 0.01 0.00 0.02 0.01 -0.00 17 6 0.07 -0.13 -0.00 -0.14 0.25 -0.00 -0.09 -0.05 0.00 18 6 0.05 -0.10 -0.00 -0.11 0.19 0.00 -0.06 -0.03 -0.00 19 1 -0.16 0.29 0.00 0.29 -0.53 0.00 -0.07 -0.03 -0.00 20 6 0.07 0.13 0.00 -0.14 -0.25 -0.00 0.05 0.12 -0.00 21 6 -0.09 -0.01 0.00 0.17 0.02 0.00 0.04 -0.04 0.00 22 1 -0.08 -0.01 -0.00 0.18 0.02 -0.00 -0.35 -0.05 0.00 23 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 -0.15 0.01 0.00 0.29 -0.02 -0.00 0.12 -0.02 -0.00 25 6 0.05 0.07 0.00 -0.10 -0.13 -0.00 -0.01 0.05 0.00 26 1 0.05 0.07 0.00 -0.11 -0.14 -0.00 -0.22 -0.27 0.00 58 59 60 A' A' A' Frequencies -- 1412.7159 1490.1056 1490.5461 Red. masses -- 2.9658 2.6805 2.6695 Frc consts -- 3.4874 3.5068 3.4944 IR Inten -- 126.8929 8.7909 8.4856 Atom AN X Y Z X Y Z X Y Z 1 17 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 0.00 0.09 0.04 0.00 0.02 0.01 0.00 3 1 -0.03 0.07 -0.00 -0.56 -0.28 -0.00 -0.15 -0.07 -0.00 4 6 -0.05 0.09 -0.00 0.11 0.05 -0.00 0.03 0.02 -0.00 5 6 0.11 -0.05 0.00 -0.01 -0.15 0.00 -0.00 -0.04 0.00 6 7 -0.01 0.02 -0.00 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 7 8 0.01 -0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.04 -0.04 -0.00 -0.07 0.17 -0.00 -0.02 0.04 -0.00 9 1 -0.03 0.34 -0.00 -0.11 -0.44 -0.00 -0.03 -0.11 -0.00 10 17 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.02 -0.12 0.00 -0.13 0.08 0.00 -0.03 0.02 0.00 12 6 0.05 0.01 -0.00 0.10 -0.16 -0.00 0.03 -0.04 -0.00 13 1 -0.26 0.23 0.00 -0.42 0.17 0.00 -0.11 0.05 0.00 14 17 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 15 7 -0.03 -0.02 -0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 16 8 0.04 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 17 6 -0.14 -0.07 -0.00 -0.02 0.03 0.00 0.06 -0.10 0.00 18 6 -0.08 -0.05 0.00 -0.01 0.02 0.00 0.05 -0.09 0.00 19 1 -0.10 -0.06 -0.00 0.08 -0.14 -0.00 -0.30 0.54 0.00 20 6 0.08 0.17 0.00 0.04 -0.00 -0.00 -0.15 0.01 0.00 21 6 0.05 -0.07 -0.00 -0.05 -0.02 0.00 0.17 0.07 -0.00 22 1 -0.53 -0.07 0.00 0.12 -0.03 -0.00 -0.45 0.09 -0.00 23 17 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 24 6 0.19 -0.03 -0.00 -0.02 -0.04 0.00 0.08 0.13 0.00 25 6 -0.02 0.08 0.00 0.04 0.03 0.00 -0.15 -0.11 -0.00 26 1 -0.34 -0.40 0.00 -0.04 -0.11 -0.00 0.15 0.42 0.00 61 62 63 A' A' A' Frequencies -- 1589.9399 1590.6083 1641.2273 Red. masses -- 6.1238 6.1365 6.0453 Frc consts -- 9.1208 9.1475 9.5941 IR Inten -- 1.0783 0.1661 26.5366 Atom AN X Y Z X Y Z X Y Z 1 17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.40 0.20 -0.00 0.07 -0.14 0.00 3 1 -0.01 -0.00 -0.00 -0.57 -0.29 -0.00 0.08 -0.16 -0.00 4 6 -0.00 0.00 -0.00 -0.25 -0.12 0.00 -0.03 0.06 -0.00 5 6 0.00 0.00 -0.00 0.20 -0.01 0.00 0.10 -0.21 -0.00 6 7 0.00 -0.00 -0.00 0.03 0.01 -0.00 -0.01 0.03 0.00 7 8 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.00 8 6 -0.00 -0.01 0.00 -0.18 -0.16 -0.00 -0.03 0.31 0.00 9 1 -0.00 0.01 0.00 -0.19 0.17 0.00 -0.07 -0.43 0.00 10 17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.00 0.00 0.00 0.11 0.16 -0.00 0.11 -0.21 0.00 12 6 0.00 -0.00 -0.00 -0.24 -0.05 0.00 -0.23 0.21 -0.00 13 1 -0.01 0.00 -0.00 0.02 -0.25 0.00 0.38 -0.20 -0.00 14 17 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 7 -0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 16 8 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 17 6 0.13 -0.24 0.00 -0.00 0.00 0.00 -0.04 -0.02 0.00 18 6 -0.21 0.39 -0.00 0.00 -0.01 0.00 0.08 0.05 -0.00 19 1 0.31 -0.56 0.00 -0.00 0.01 0.00 0.10 0.04 0.00 20 6 0.00 0.20 -0.00 -0.00 -0.00 -0.00 0.12 0.07 -0.00 21 6 0.16 -0.17 0.00 -0.00 0.00 0.00 -0.18 -0.03 0.00 22 1 -0.16 -0.20 0.00 0.01 0.00 -0.00 0.24 -0.03 -0.00 23 17 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.16 0.11 -0.00 0.00 -0.00 0.00 0.12 0.07 -0.00 25 6 0.05 -0.23 -0.00 0.00 0.01 -0.00 -0.12 -0.14 0.00 26 1 0.25 0.03 -0.00 -0.00 -0.00 -0.00 0.11 0.23 -0.00 64 65 66 A' A' A' Frequencies -- 1641.9902 2047.6966 2051.4921 Red. masses -- 5.9692 14.2453 14.2419 Frc consts -- 9.4822 35.1926 35.3148 IR Inten -- 41.9871 30.6152 26.2406 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.04 -0.08 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 1 0.05 -0.09 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.02 0.04 -0.00 0.14 -0.29 -0.00 -0.01 0.01 -0.00 5 6 0.06 -0.12 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 6 7 -0.01 0.02 0.00 -0.36 0.72 0.00 0.01 -0.03 -0.00 7 8 0.00 -0.01 0.00 0.22 -0.44 0.00 -0.01 0.02 -0.00 8 6 -0.02 0.18 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 9 1 -0.04 -0.25 0.00 -0.01 0.02 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 6 0.06 -0.12 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 12 6 -0.14 0.12 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.22 -0.11 -0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 14 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 7 0.03 0.02 -0.00 0.03 0.01 -0.00 0.71 0.39 -0.00 16 8 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.43 -0.23 -0.00 17 6 0.06 0.03 -0.00 -0.01 -0.01 -0.00 -0.28 -0.16 -0.00 18 6 -0.14 -0.07 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 -0.15 -0.09 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.20 -0.11 0.00 -0.00 0.00 -0.00 0.01 0.02 -0.00 21 6 0.31 0.04 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 22 1 -0.44 0.05 0.00 -0.01 0.00 -0.00 0.02 0.01 -0.00 23 17 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.20 -0.11 -0.00 0.00 -0.00 0.00 0.02 -0.00 -0.00 25 6 0.20 0.24 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 26 1 -0.18 -0.39 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 67 68 69 A' A' A' Frequencies -- 3218.3426 3219.4733 3223.3992 Red. masses -- 1.0882 1.0885 1.0921 Frc consts -- 6.6410 6.6476 6.6854 IR Inten -- 0.1703 1.2351 0.1158 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.02 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 3 1 -0.20 0.40 -0.00 -0.00 0.00 -0.00 -0.02 0.04 0.00 4 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.07 0.00 0.00 9 1 0.57 -0.03 -0.00 0.01 -0.00 -0.00 0.75 -0.03 0.00 10 17 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.03 0.05 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.00 13 1 -0.38 -0.57 0.00 -0.01 -0.01 0.00 0.37 0.54 -0.00 14 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 0.03 0.02 -0.00 0.00 -0.00 0.00 19 1 0.00 0.00 -0.00 -0.36 -0.20 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 -0.00 -0.04 -0.00 0.00 0.00 0.00 22 1 -0.00 -0.01 -0.00 0.00 0.47 0.00 -0.00 -0.01 -0.00 23 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 0.00 -0.00 0.00 -0.06 0.03 0.00 -0.00 0.00 -0.00 26 1 -0.01 0.00 0.00 0.66 -0.41 -0.00 0.01 -0.01 -0.00 70 71 72 A' A' A' Frequencies -- 3224.4604 3244.1019 3245.5125 Red. masses -- 1.0918 1.0968 1.0966 Frc consts -- 6.6880 6.8010 6.8057 IR Inten -- 1.2692 1.1679 0.5075 Atom AN X Y Z X Y Z X Y Z 1 17 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 0.04 -0.07 -0.00 0.00 -0.00 0.00 3 1 -0.00 0.00 0.00 -0.40 0.80 -0.00 -0.00 0.01 -0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 0.03 0.00 -0.00 0.00 0.00 -0.00 9 1 0.02 -0.00 0.00 -0.32 0.01 -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 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 13 1 0.00 0.01 0.00 0.18 0.25 0.00 0.00 0.00 0.00 14 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 -0.04 -0.00 19 1 -0.08 -0.05 0.00 -0.01 -0.00 -0.00 0.79 0.44 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.00 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 22 1 0.00 0.82 0.00 -0.00 -0.00 -0.00 -0.00 0.30 -0.00 23 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.04 -0.03 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 26 1 -0.47 0.29 -0.00 -0.00 0.00 0.00 0.25 -0.16 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 17 and mass 34.96885 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Molecular mass: 349.91834 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3409.87936******************** X 0.27380 0.96179 0.00000 Y 0.96179 -0.27380 0.00000 Z -0.00000 -0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02540 0.00401 0.00346 Rotational constants (GHZ): 0.52927 0.08349 0.07211 6 imaginary frequencies ignored. Zero-point vibrational energy 403406.6 (Joules/Mol) 96.41648 (Kcal/Mol) Warning -- explicit consideration of 26 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 9.79 19.80 38.02 49.44 114.70 (Kelvin) 114.88 199.66 204.22 274.61 276.13 318.58 319.67 334.44 361.80 468.92 469.96 510.17 510.46 604.63 606.07 745.20 746.17 814.52 814.67 889.18 890.00 975.61 979.15 1103.56 1106.46 1138.38 1140.50 1185.14 1185.77 1323.06 1343.31 1395.70 1403.25 1576.68 1579.57 1605.92 1607.13 1694.67 1696.26 1755.23 1759.51 1790.97 1794.24 1882.57 1884.32 2029.09 2032.58 2143.93 2144.56 2287.57 2288.53 2361.36 2362.46 2946.18 2951.64 4630.48 4632.10 4637.75 4639.28 4667.54 4669.57 Zero-point correction= 0.153649 (Hartree/Particle) Thermal correction to Energy= 0.170450 Thermal correction to Enthalpy= 0.171394 Thermal correction to Gibbs Free Energy= 0.102437 Sum of electronic and zero-point Energies= -2561.199231 Sum of electronic and thermal Energies= -2561.182430 Sum of electronic and thermal Enthalpies= -2561.181486 Sum of electronic and thermal Free Energies= -2561.250443 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.959 58.951 145.133 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.452 Rotational 0.889 2.981 35.866 Vibrational 105.181 52.989 65.816 Vibration 1 0.593 1.987 8.775 Vibration 2 0.593 1.986 7.377 Vibration 3 0.593 1.985 6.081 Vibration 4 0.594 1.983 5.560 Vibration 5 0.600 1.963 3.898 Vibration 6 0.600 1.963 3.895 Vibration 7 0.614 1.915 2.821 Vibration 8 0.615 1.911 2.778 Vibration 9 0.634 1.852 2.219 Vibration 10 0.634 1.851 2.209 Vibration 11 0.648 1.808 1.947 Vibration 12 0.648 1.807 1.941 Vibration 13 0.653 1.791 1.860 Vibration 14 0.663 1.760 1.720 Vibration 15 0.710 1.624 1.280 Vibration 16 0.710 1.622 1.277 Vibration 17 0.730 1.566 1.146 Vibration 18 0.731 1.565 1.145 Vibration 19 0.783 1.426 0.891 Vibration 20 0.784 1.424 0.888 Vibration 21 0.873 1.210 0.615 Vibration 22 0.874 1.209 0.613 Vibration 23 0.922 1.105 0.512 Vibration 24 0.922 1.104 0.512 Vibration 25 0.978 0.994 0.420 Vibration 26 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.762741D-47 -47.117623 -108.492336 Total V=0 0.359876D+24 23.556153 54.240046 Vib (Bot) 0.192828D-62 -62.714831 -144.406235 Vib (Bot) 1 0.304381D+02 1.483418 3.415695 Vib (Bot) 2 0.150567D+02 1.177729 2.711822 Vib (Bot) 3 0.783611D+01 0.894101 2.058743 Vib (Bot) 4 0.602352D+01 0.779851 1.795672 Vib (Bot) 5 0.258345D+01 0.412200 0.949127 Vib (Bot) 6 0.257931D+01 0.411503 0.947522 Vib (Bot) 7 0.146573D+01 0.166053 0.382351 Vib (Bot) 8 0.143176D+01 0.155871 0.358907 Vib (Bot) 9 0.104829D+01 0.020479 0.047156 Vib (Bot) 10 0.104209D+01 0.017904 0.041226 Vib (Bot) 11 0.892776D+00 -0.049258 -0.113420 Vib (Bot) 12 0.889464D+00 -0.050872 -0.117136 Vib (Bot) 13 0.846400D+00 -0.072424 -0.166763 Vib (Bot) 14 0.775599D+00 -0.110363 -0.254119 Vib (Bot) 15 0.574723D+00 -0.240542 -0.553868 Vib (Bot) 16 0.573205D+00 -0.241690 -0.556512 Vib (Bot) 17 0.518762D+00 -0.285032 -0.656311 Vib (Bot) 18 0.518402D+00 -0.285333 -0.657004 Vib (Bot) 19 0.417756D+00 -0.379078 -0.872859 Vib (Bot) 20 0.416441D+00 -0.380446 -0.876010 Vib (Bot) 21 0.312234D+00 -0.505520 -1.164003 Vib (Bot) 22 0.311636D+00 -0.506353 -1.165920 Vib (Bot) 23 0.272901D+00 -0.563994 -1.298645 Vib (Bot) 24 0.272825D+00 -0.564116 -1.298926 Vib (Bot) 25 0.237128D+00 -0.625017 -1.439154 Vib (Bot) 26 0.236769D+00 -0.625676 -1.440671 Vib (V=0) 0.909797D+08 7.958944 18.326147 Vib (V=0) 1 0.309422D+02 1.490551 3.432121 Vib (V=0) 2 0.155650D+02 1.192149 2.745023 Vib (V=0) 3 0.835205D+01 0.921793 2.122507 Vib (V=0) 4 0.654424D+01 0.815859 1.878585 Vib (V=0) 5 0.313139D+01 0.495737 1.141478 Vib (V=0) 6 0.312732D+01 0.495173 1.140178 Vib (V=0) 7 0.204866D+01 0.311470 0.717187 Vib (V=0) 8 0.201656D+01 0.304611 0.701392 Vib (V=0) 9 0.166142D+01 0.220480 0.507674 Vib (V=0) 10 0.165583D+01 0.219016 0.504303 Vib (V=0) 11 0.152325D+01 0.182772 0.420849 Vib (V=0) 12 0.152037D+01 0.181948 0.418951 Vib (V=0) 13 0.148305D+01 0.171157 0.394103 Vib (V=0) 14 0.142280D+01 0.153143 0.352625 Vib (V=0) 15 0.126178D+01 0.100983 0.232522 Vib (V=0) 16 0.126063D+01 0.100589 0.231615 Vib (V=0) 17 0.122050D+01 0.086536 0.199257 Vib (V=0) 18 0.122024D+01 0.086444 0.199045 Vib (V=0) 19 0.115155D+01 0.061283 0.141110 Vib (V=0) 20 0.115071D+01 0.060966 0.140379 Vib (V=0) 21 0.108948D+01 0.037220 0.085703 Vib (V=0) 22 0.108917D+01 0.037094 0.085412 Vib (V=0) 23 0.106963D+01 0.029232 0.067310 Vib (V=0) 24 0.106959D+01 0.029218 0.067276 Vib (V=0) 25 0.105338D+01 0.022585 0.052004 Vib (V=0) 26 0.105323D+01 0.022522 0.051858 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257279D+09 8.410404 19.365671 Rotational 0.153746D+08 7.186804 16.548228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000074 0.000000111 0.000000000 2 6 0.000000900 0.000000080 -0.000000000 3 1 0.000000973 -0.000000700 -0.000000000 4 6 -0.000001192 0.000000636 0.000000000 5 6 0.000001428 -0.000000915 -0.000000000 6 7 0.000001018 0.000001123 0.000000000 7 8 0.000000349 -0.000000118 -0.000000000 8 6 0.000000617 -0.000000586 -0.000000000 9 1 0.000000392 -0.000000412 -0.000000000 10 17 0.000000667 0.000000446 -0.000000000 11 6 0.000001282 -0.000000752 -0.000000000 12 6 0.000001448 0.000000275 -0.000000000 13 1 0.000001332 -0.000000379 -0.000000000 14 17 -0.000000745 -0.000000094 0.000000000 15 7 -0.000001547 0.000000290 0.000000000 16 8 -0.000000934 -0.000000508 0.000000000 17 6 -0.000000463 -0.000000660 -0.000000000 18 6 -0.000000901 -0.000000258 0.000000000 19 1 -0.000000184 0.000000546 0.000000000 20 6 -0.000000519 0.000000381 0.000000000 21 6 -0.000000706 0.000000569 0.000000000 22 1 0.000000266 -0.000001166 -0.000000000 23 17 -0.000001273 0.000000153 0.000000000 24 6 -0.000000758 0.000000467 0.000000000 25 6 -0.000001086 0.000000860 0.000000000 26 1 -0.000000440 0.000000612 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001547 RMS 0.000000631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001326 RMS 0.000000301 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.45553 -0.20308 -0.19892 -0.00999 -0.00065 Eigenvalues --- -0.00007 0.00131 0.00178 0.00807 0.01460 Eigenvalues --- 0.01487 0.01734 0.01772 0.01881 0.01975 Eigenvalues --- 0.02029 0.02071 0.02317 0.02344 0.02353 Eigenvalues --- 0.02421 0.02935 0.02966 0.03099 0.03707 Eigenvalues --- 0.03810 0.08362 0.10945 0.11005 0.11543 Eigenvalues --- 0.11738 0.12035 0.12177 0.14344 0.16174 Eigenvalues --- 0.16231 0.16944 0.16962 0.17676 0.18497 Eigenvalues --- 0.18635 0.18807 0.19405 0.19770 0.20417 Eigenvalues --- 0.23685 0.27193 0.27293 0.27871 0.28063 Eigenvalues --- 0.32052 0.33726 0.35201 0.35295 0.36636 Eigenvalues --- 0.36665 0.36713 0.36900 0.37085 0.37127 Eigenvalues --- 0.42560 0.42903 0.46247 0.46291 0.46763 Eigenvalues --- 0.46894 0.51466 0.51553 0.54844 0.54966 Eigenvalues --- 0.92056 0.92242 Eigenvalue 1 is -4.56D-01 should be greater than 0.000000 Eigenvector: D21 D24 D22 D25 D10 1 0.44563 0.44500 0.22894 0.22799 -0.22702 D3 D5 D1 D7 D16 1 -0.22599 -0.22530 -0.22473 -0.22404 -0.22005 Eigenvalue 2 is -2.03D-01 should be greater than 0.000000 Eigenvector: A41 D13 D14 D18 D9 1 0.93792 0.19017 -0.18705 -0.11002 0.10555 D17 D10 D12 D15 D21 1 -0.09625 0.09125 -0.04409 0.03906 0.03233 Eigenvalue 3 is -1.99D-01 should be greater than 0.000000 Eigenvector: A42 D29 D33 D32 D28 1 -0.99244 0.06312 -0.06209 -0.05817 0.05779 A41 D30 D34 D45 D52 1 0.01783 -0.00494 0.00455 0.00417 -0.00409 Eigenvalue 4 is -9.99D-03 should be greater than 0.000000 Eigenvector: D50 D46 D47 D51 D42 1 -0.44167 -0.43849 -0.26001 -0.24960 0.22498 D40 D36 D38 D29 D35 1 0.22425 0.22022 0.21949 0.21781 0.21747 Eigenvalue 5 is -6.46D-04 should be greater than 0.000000 Eigenvector: D14 D49 D13 D48 D23 1 0.49862 -0.49807 0.49794 -0.49490 -0.06191 D21 D24 D25 D22 D3 1 -0.03570 -0.03550 -0.02181 -0.02135 0.01880 Eigenvalue 6 is -7.01D-05 should be greater than 0.000000 Eigenvector: D23 D49 D48 D13 D14 1 0.90033 -0.24648 -0.24157 -0.18706 -0.18467 D9 D44 D11 D18 D36 1 0.01204 -0.01091 0.00978 -0.00890 0.00844 Angle between quadratic step and forces= 64.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.59D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27091 -0.00000 0.00000 -0.00000 -0.00000 3.27091 R2 2.03917 -0.00000 0.00000 -0.00000 -0.00000 2.03917 R3 2.62010 -0.00000 0.00000 0.00000 0.00000 2.62010 R4 2.62033 -0.00000 0.00000 -0.00000 -0.00000 2.62033 R5 2.67474 0.00000 0.00000 0.00000 0.00000 2.67475 R6 2.48109 -0.00000 0.00000 -0.00000 -0.00000 2.48108 R7 2.67490 -0.00000 0.00000 -0.00000 -0.00000 2.67490 R8 2.60124 -0.00000 0.00000 -0.00000 -0.00000 2.60123 R9 2.22750 0.00000 0.00000 0.00000 0.00000 2.22750 R10 5.55723 -0.00000 0.00000 -0.00001 -0.00001 5.55722 R11 2.04303 -0.00000 0.00000 -0.00000 -0.00000 2.04303 R12 3.26955 0.00000 0.00000 0.00000 0.00000 3.26955 R13 2.60110 0.00000 0.00000 0.00000 0.00000 2.60110 R14 2.04302 -0.00000 0.00000 -0.00000 -0.00000 2.04302 R15 3.27142 -0.00000 0.00000 -0.00000 -0.00000 3.27142 R16 2.22619 0.00000 0.00000 0.00000 0.00000 2.22619 R17 2.47956 -0.00000 0.00000 -0.00000 -0.00000 2.47956 R18 2.67575 -0.00000 0.00000 0.00000 0.00000 2.67576 R19 2.67594 0.00000 0.00000 -0.00000 -0.00000 2.67594 R20 2.03899 -0.00000 0.00000 -0.00000 -0.00000 2.03899 R21 2.62008 0.00000 0.00000 0.00000 0.00000 2.62008 R22 2.62033 -0.00000 0.00000 -0.00000 -0.00000 2.62033 R23 2.60046 -0.00000 0.00000 -0.00000 -0.00000 2.60046 R24 2.04259 -0.00000 0.00000 -0.00000 -0.00000 2.04258 R25 3.27057 0.00000 0.00000 0.00000 0.00000 3.27057 R26 2.60126 0.00000 0.00000 0.00000 0.00000 2.60126 R27 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 A1 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A2 2.10111 0.00000 0.00000 0.00000 0.00000 2.10111 A3 2.08100 -0.00000 0.00000 -0.00000 -0.00000 2.08099 A4 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A5 2.06091 -0.00000 0.00000 -0.00000 -0.00000 2.06091 A6 2.11100 0.00000 0.00000 0.00000 0.00000 2.11100 A7 2.05973 0.00000 0.00000 0.00000 0.00000 2.05973 A8 2.12505 0.00000 0.00000 0.00000 0.00000 2.12505 A9 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A10 1.80433 -0.00000 0.00000 0.00003 0.00003 1.80435 A11 2.11383 0.00000 0.00000 0.00000 0.00000 2.11383 A12 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A13 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 A14 2.05764 -0.00000 0.00000 -0.00000 -0.00000 2.05764 A15 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A16 2.12737 0.00000 0.00000 0.00000 0.00000 2.12737 A17 2.11405 0.00000 0.00000 -0.00000 -0.00000 2.11405 A18 2.10837 -0.00000 0.00000 0.00000 0.00000 2.10837 A19 2.06077 -0.00000 0.00000 -0.00000 -0.00000 2.06077 A20 2.11236 0.00000 0.00000 -0.00000 -0.00000 2.11236 A21 2.11207 0.00000 0.00000 0.00000 0.00000 2.11207 A22 2.05876 -0.00000 0.00000 -0.00000 -0.00000 2.05876 A23 2.10033 -0.00000 0.00000 -0.00000 -0.00000 2.10033 A24 2.10304 0.00000 0.00000 0.00000 0.00000 2.10304 A25 2.07982 -0.00000 0.00000 -0.00000 -0.00000 2.07982 A26 2.05769 0.00000 0.00000 0.00000 0.00000 2.05770 A27 2.12611 -0.00000 0.00000 -0.00000 -0.00000 2.12611 A28 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A29 2.11474 0.00000 0.00000 0.00000 0.00000 2.11475 A30 2.10875 0.00000 0.00000 0.00001 0.00001 2.10876 A31 2.05969 -0.00000 0.00000 -0.00001 -0.00001 2.05968 A32 2.26546 0.00000 0.00000 0.00003 0.00003 2.26549 A33 2.05740 -0.00000 0.00000 -0.00000 -0.00000 2.05740 A34 2.09921 0.00000 0.00000 0.00000 0.00000 2.09921 A35 2.12658 -0.00000 0.00000 -0.00000 -0.00000 2.12657 A36 2.11446 -0.00000 0.00000 0.00000 0.00000 2.11446 A37 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A38 2.06043 -0.00000 0.00000 -0.00000 -0.00000 2.06043 A39 3.14075 -0.00000 0.00000 -0.00001 -0.00001 3.14073 A40 3.14108 -0.00000 0.00000 -0.00000 -0.00000 3.14108 A41 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A42 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D40 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D43 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D44 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D45 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D53 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000114 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-3.275949D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.7309 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0791 -DE/DX = 0.0 ! ! R3 R(2,8) 1.3865 -DE/DX = 0.0 ! ! R4 R(2,12) 1.3866 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4154 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3129 -DE/DX = 0.0 ! ! R7 R(4,11) 1.4155 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3765 -DE/DX = 0.0 ! ! R9 R(6,7) 1.1787 -DE/DX = 0.0 ! ! R10 R(7,22) 2.9408 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R12 R(10,11) 1.7302 -DE/DX = 0.0 ! ! R13 R(11,12) 1.3764 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0811 -DE/DX = 0.0 ! ! R15 R(14,20) 1.7312 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1781 -DE/DX = 0.0 ! ! R17 R(15,17) 1.3121 -DE/DX = 0.0 ! ! R18 R(17,20) 1.4159 -DE/DX = 0.0 ! ! R19 R(17,24) 1.416 -DE/DX = 0.0 ! ! R20 R(18,19) 1.079 -DE/DX = 0.0 ! ! R21 R(18,21) 1.3865 -DE/DX = 0.0 ! ! R22 R(18,25) 1.3866 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3761 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0809 -DE/DX = 0.0 ! ! R25 R(23,24) 1.7307 -DE/DX = 0.0 ! ! R26 R(24,25) 1.3765 -DE/DX = 0.0 ! ! R27 R(25,26) 1.0812 -DE/DX = 0.0 ! ! A1 A(3,2,8) 120.3829 -DE/DX = 0.0 ! ! A2 A(3,2,12) 120.3849 -DE/DX = 0.0 ! ! A3 A(8,2,12) 119.2322 -DE/DX = 0.0 ! ! A4 A(5,4,6) 120.967 -DE/DX = 0.0 ! ! A5 A(5,4,11) 118.0817 -DE/DX = 0.0 ! ! A6 A(6,4,11) 120.9513 -DE/DX = 0.0 ! ! A7 A(1,5,4) 118.0136 -DE/DX = 0.0 ! ! A8 A(1,5,8) 121.7562 -DE/DX = 0.0 ! ! A9 A(4,5,8) 120.2302 -DE/DX = 0.0 ! ! A10 A(6,7,22) 103.3804 -DE/DX = 0.0 ! ! A11 A(2,8,5) 121.1135 -DE/DX = 0.0 ! ! A12 A(2,8,9) 120.8052 -DE/DX = 0.0 ! ! A13 A(5,8,9) 118.0813 -DE/DX = 0.0 ! ! A14 A(4,11,10) 117.8943 -DE/DX = 0.0 ! ! A15 A(4,11,12) 120.2164 -DE/DX = 0.0 ! ! A16 A(10,11,12) 121.8893 -DE/DX = 0.0 ! ! A17 A(2,12,11) 121.126 -DE/DX = 0.0 ! ! A18 A(2,12,13) 120.8008 -DE/DX = 0.0 ! ! A19 A(11,12,13) 118.0732 -DE/DX = 0.0 ! ! A20 A(15,17,20) 121.0291 -DE/DX = 0.0 ! ! A21 A(15,17,24) 121.0125 -DE/DX = 0.0 ! ! A22 A(20,17,24) 117.9584 -DE/DX = 0.0 ! ! A23 A(19,18,21) 120.3401 -DE/DX = 0.0 ! ! A24 A(19,18,25) 120.4951 -DE/DX = 0.0 ! ! A25 A(21,18,25) 119.1648 -DE/DX = 0.0 ! ! A26 A(14,20,17) 117.8971 -DE/DX = 0.0 ! ! A27 A(14,20,21) 121.8174 -DE/DX = 0.0 ! ! A28 A(17,20,21) 120.2855 -DE/DX = 0.0 ! ! A29 A(18,21,20) 121.1659 -DE/DX = 0.0 ! ! A30 A(18,21,22) 120.8227 -DE/DX = 0.0 ! ! A31 A(20,21,22) 118.0114 -DE/DX = 0.0 ! ! A32 A(7,22,21) 129.8011 -DE/DX = 0.0 ! ! A33 A(17,24,23) 117.8804 -DE/DX = 0.0 ! ! A34 A(17,24,25) 120.2758 -DE/DX = 0.0 ! ! A35 A(23,24,25) 121.8438 -DE/DX = 0.0 ! ! A36 A(18,25,24) 121.1496 -DE/DX = 0.0 ! ! A37 A(18,25,26) 120.7963 -DE/DX = 0.0 ! ! A38 A(24,25,26) 118.0542 -DE/DX = 0.0 ! ! A39 L(4,6,7,14,-1) 179.9515 -DE/DX = 0.0 ! ! A40 L(16,15,17,14,-1) 179.9707 -DE/DX = 0.0 ! ! A41 L(4,6,7,14,-2) 180.0 -DE/DX = 0.0 ! ! A42 L(16,15,17,14,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(3,2,8,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,2,8,9) 0.0 -DE/DX = 0.0 ! ! D3 D(12,2,8,5) 0.0 -DE/DX = 0.0 ! ! D4 D(12,2,8,9) 180.0 -DE/DX = 0.0 ! ! D5 D(3,2,12,11) 180.0 -DE/DX = 0.0 ! ! D6 D(3,2,12,13) 0.0 -DE/DX = 0.0 ! ! D7 D(8,2,12,11) 0.0 -DE/DX = 0.0 ! ! D8 D(8,2,12,13) 180.0 -DE/DX = 0.0 ! ! D9 D(6,4,5,1) 0.0 -DE/DX = 0.0 ! ! D10 D(6,4,5,8) 180.0 -DE/DX = 0.0 ! ! D11 D(11,4,5,1) 180.0 -DE/DX = 0.0 ! ! D12 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D13 D(5,4,7,22) 0.0 -DE/DX = 0.0 ! ! D14 D(11,4,7,22) 180.0 -DE/DX = 0.0 ! ! D15 D(5,4,11,10) 180.0 -DE/DX = 0.0 ! ! D16 D(5,4,11,12) 0.0 -DE/DX = 0.0 ! ! D17 D(6,4,11,10) 0.0 -DE/DX = 0.0 ! ! D18 D(6,4,11,12) 180.0 -DE/DX = 0.0 ! ! D19 D(1,5,8,2) 180.0 -DE/DX = 0.0 ! ! D20 D(1,5,8,9) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,8,2) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D23 D(6,7,22,21) 180.0 -DE/DX = 0.0 ! ! D24 D(4,11,12,2) 0.0 -DE/DX = 0.0 ! ! D25 D(4,11,12,13) 180.0 -DE/DX = 0.0 ! ! D26 D(10,11,12,2) 180.0 -DE/DX = 0.0 ! ! D27 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D28 D(15,17,20,14) 0.0 -DE/DX = 0.0 ! ! D29 D(15,17,20,21) 180.0 -DE/DX = 0.0 ! ! D30 D(24,17,20,14) 180.0 -DE/DX = 0.0 ! ! D31 D(24,17,20,21) 0.0 -DE/DX = 0.0 ! ! D32 D(15,17,24,23) 0.0 -DE/DX = 0.0 ! ! D33 D(15,17,24,25) 180.0 -DE/DX = 0.0 ! ! D34 D(20,17,24,23) 180.0 -DE/DX = 0.0 ! ! D35 D(20,17,24,25) 0.0 -DE/DX = 0.0 ! ! D36 D(19,18,21,20) 180.0 -DE/DX = 0.0 ! ! D37 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D38 D(25,18,21,20) 0.0 -DE/DX = 0.0 ! ! D39 D(25,18,21,22) 180.0 -DE/DX = 0.0 ! ! D40 D(19,18,25,24) 180.0 -DE/DX = 0.0 ! ! D41 D(19,18,25,26) 0.0 -DE/DX = 0.0 ! ! D42 D(21,18,25,24) 0.0 -DE/DX = 0.0 ! ! D43 D(21,18,25,26) 180.0 -DE/DX = 0.0 ! ! D44 D(14,20,21,18) 180.0 -DE/DX = 0.0 ! ! D45 D(14,20,21,22) 0.0 -DE/DX = 0.0 ! ! D46 D(17,20,21,18) 0.0 -DE/DX = 0.0 ! ! D47 D(17,20,21,22) 180.0 -DE/DX = 0.0 ! ! D48 D(18,21,22,7) 0.0 -DE/DX = 0.0 ! ! D49 D(20,21,22,7) 180.0 -DE/DX = 0.0 ! ! D50 D(17,24,25,18) 0.0 -DE/DX = 0.0 ! ! D51 D(17,24,25,26) 180.0 -DE/DX = 0.0 ! ! D52 D(23,24,25,18) 180.0 -DE/DX = 0.0 ! ! D53 D(23,24,25,26) 0.0 -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 0.909719D+00 0.231228D+01 0.771292D+01 x 0.644755D-02 0.163880D-01 0.546646D-01 y 0.909697D+00 0.231222D+01 0.771273D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.219629D+03 0.325457D+02 0.362119D+02 aniso 0.172324D+03 0.255358D+02 0.284124D+02 xx 0.252488D+03 0.374148D+02 0.416296D+02 yx 0.328309D+01 0.486504D+00 0.541309D+00 yy 0.298478D+03 0.442299D+02 0.492124D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.107921D+03 0.159923D+02 0.177938D+02 ---------------------------------------------------------------------- Dipole orientation: 17 3.14689631 -0.02230388 3.18615872 6 2.98815510 -0.02117879 10.76532837 1 4.32709418 -0.03066863 12.30330748 6 -0.49349300 0.00349767 6.76642728 6 2.13987872 -0.01516656 6.29818434 7 -2.12279765 0.01504550 4.89532683 8 -3.58414897 0.02540295 3.21423059 6 3.82271771 -0.02709382 8.28170066 1 5.81932363 -0.04124493 7.84887385 17 -4.54087338 0.03218381 9.87225847 6 -1.32004036 0.00935589 9.31041870 6 0.41309632 -0.00292785 11.24995489 1 -0.29041736 0.00205836 13.16802023 17 4.20345299 -0.02979231 -4.16073080 7 2.28568813 -0.01620000 -9.35590218 8 3.90566048 -0.02768169 -10.88282566 6 0.48221608 -0.00341775 -7.65427408 6 -3.37735153 0.02393725 -4.01295402 1 -4.85837318 0.03443411 -2.61154636 6 1.05248812 -0.00745959 -5.03999885 6 -0.86191667 0.00610890 -3.28010025 1 -0.34774545 0.00246467 -1.30329230 17 -2.78711399 0.01975390 -11.57261916 6 -2.09442731 0.01484442 -8.37625187 6 -3.96331029 0.02809028 -6.56692653 1 -5.90774532 0.04187162 -7.19401130 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.909719D+00 0.231228D+01 0.771292D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.909719D+00 0.231228D+01 0.771292D+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 0.219629D+03 0.325457D+02 0.362119D+02 aniso 0.172324D+03 0.255358D+02 0.284124D+02 xx 0.252436D+03 0.374072D+02 0.416211D+02 yx -0.102426D+01 -0.151780D+00 -0.168878D+00 yy 0.107929D+03 0.159934D+02 0.177950D+02 zx 0.295674D+01 0.438144D+00 0.487501D+00 zy -0.209562D-01 -0.310538D-02 -0.345520D-02 zz 0.298522D+03 0.442365D+02 0.492197D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX1-141-12-3\Freq\RwB97XD\def2TZVPP\C12H6Cl4N2O2\RZEPA\27-May -2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2T ZVPP Freq\\UFILOM\\0,1\Cl,1.6772154755,1.6741975338,0.\C,1.6216388631, 5.6854160305,0.\H,2.3359430863,6.4942372775,0.\C,-0.2357678153,3.58240 00733,0.\C,1.1559963443,3.3247461144,0.\N,-1.104976254,2.5983920699,0. \O,-1.8845950097,1.7142975184,0.\C,2.0539555516,4.3680397536,0.\H,3.10 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IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 1 days 11 hours 0 minutes 12.3 seconds. Elapsed time: 0 days 1 hours 45 minutes 53.2 seconds. File lengths (MBytes): RWF= 1406 Int= 0 D2E= 0 Chk= 45 Scr= 1 Normal termination of Gaussian 16 at Wed May 27 20:19:18 2020.