Gaussian 09 GINC-KIMIK2132 CBGUSER 000024653 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 125.9365032 0 1 AuxInfo=1/0/N:6,4,5,1,2,3/E:(4,5)/rA:11ClClFCCCHHHHH/rB:;;;s1s2s3s4;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27028.inp" -scrdir="/scratch/" chk=000024653.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024653 1 2 3 4 5 6 7 8 9 10 11 35 35 19 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 4 4 6 6 6 5 5 5 5 6 7 8 9 10 11 1.7814 1.7814 1.3638 1.5305 1.5234 1.0977 1.0977 1.0951 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 5 5 5 6 6 7 1 1 1 2 2 3 4 4 4 9 9 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 7 8 7 8 8 2 3 4 3 4 4 9 10 11 10 11 11 115.9754 108.8454 108.8466 108.7794 108.7787 105.0634 109.7093 107.9088 111.7658 107.9095 111.7691 107.6045 109.7336 111.7489 111.7517 107.476 107.4713 108.4751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 1 2 3 1 2 3 1 2 3 9 10 11 9 10 11 9 10 11 61.6961 -61.7034 179.995 -175.3018 61.2987 -57.0029 -61.3062 175.2943 56.9927 179.993 60.8759 -60.8938 56.9563 -62.1608 176.0695 -56.9691 -176.0862 62.1441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 56 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 6925 LenC2= 1416 LenP2D= 4833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 6.40D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00362 0.00457 0.03414 0.04736 0.05509 0.05771 0.08086 0.08665 0.08755 0.12441 0.15837 0.16000 0.16036 0.19157 0.22243 0.25000 0.25087 0.27637 0.28228 0.29777 0.31239 0.33935 0.34023 0.34270 0.34386 0.34809 0.50454 RFO step: Lambda=-2.91676919D-05 EMin= 3.62492779D-03 1 2 3 0.00306318 0.00000456 0.00000000 0.00000359 0.00000154 0.00000154 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.53446 3.53444 2.69322 2.88501 2.90717 2.09250 2.09250 2.08732 2.08641 2.08641 2.00639 1.85542 1.85542 1.93126 1.93126 1.87767 1.90306 1.86148 1.95703 1.86149 1.95703 1.91890 1.90681 1.94359 1.94359 1.88773 1.88774 1.89272 1.07391 -1.07386 -3.14158 -3.06625 1.06916 -0.99855 -1.06912 3.06629 0.99858 3.14153 1.05744 -1.05755 1.03971 -1.04439 3.12381 -1.03983 -3.12393 1.04427 0.00051 0.00052 0.00010 -0.00173 0.00031 -0.00051 -0.00051 -0.00056 -0.00050 -0.00051 -0.00050 0.00041 0.00041 -0.00002 -0.00002 -0.00023 0.00000 0.00049 -0.00017 0.00049 -0.00017 -0.00058 0.00028 -0.00011 -0.00011 -0.00008 -0.00008 0.00009 -0.00013 0.00013 0.00000 -0.00018 0.00008 -0.00005 -0.00008 0.00018 0.00005 0.00000 -0.00002 0.00002 -0.00016 -0.00018 -0.00014 0.00016 0.00014 0.00018 -0.00023 -0.00023 -0.00014 0.00007 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00007 0.00007 -0.00005 -0.00005 -0.00013 0.00012 0.00012 -0.00012 0.00012 -0.00012 -0.00011 0.00003 0.00004 0.00004 -0.00005 -0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00005 0.00004 -0.00005 -0.00003 -0.00004 0.00000 0.00002 -0.00002 -0.00011 -0.00009 -0.00013 0.00011 0.00013 0.00009 0.00294 0.00295 0.00087 -0.00614 0.00095 -0.00142 -0.00142 -0.00156 -0.00142 -0.00142 -0.00184 0.00332 0.00332 -0.00099 -0.00100 -0.00264 -0.00176 0.00211 -0.00054 0.00211 -0.00054 -0.00112 0.00177 -0.00092 -0.00092 -0.00013 -0.00013 0.00035 -0.00160 0.00153 -0.00003 -0.00160 0.00152 -0.00004 -0.00159 0.00154 -0.00002 0.00004 -0.00037 0.00045 -0.00225 -0.00266 -0.00184 0.00232 0.00191 0.00273 0.00271 0.00272 0.00073 -0.00607 0.00097 -0.00143 -0.00144 -0.00157 -0.00142 -0.00143 -0.00176 0.00339 0.00339 -0.00104 -0.00105 -0.00278 -0.00164 0.00224 -0.00066 0.00223 -0.00066 -0.00123 0.00180 -0.00087 -0.00087 -0.00018 -0.00019 0.00033 -0.00161 0.00154 -0.00003 -0.00157 0.00157 0.00000 -0.00163 0.00151 -0.00006 0.00004 -0.00036 0.00043 -0.00236 -0.00275 -0.00197 0.00243 0.00204 0.00282 3.53717 3.53716 2.69396 2.87893 2.90814 2.09106 2.09106 2.08575 2.08499 2.08499 2.00463 1.85881 1.85881 1.93022 1.93021 1.87490 1.90141 1.86372 1.95637 1.86372 1.95638 1.91767 1.90861 1.94272 1.94272 1.88755 1.88756 1.89305 1.07230 -1.07233 3.14157 -3.06782 1.07073 -0.99855 -1.07075 3.06780 0.99852 3.14157 1.05708 -1.05712 1.03735 -1.04714 3.12184 -1.03740 -3.12189 1.04710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001728 0.000386 0.008946 0.003064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.459948e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 4 4 6 6 6 5 5 5 5 6 7 8 9 10 11 1.8704 1.8703 1.4252 1.5267 1.5384 1.1073 1.1073 1.1046 1.1041 1.1041 -DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0017|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0005 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 5 5 5 6 6 7 1 1 1 2 2 3 4 4 4 9 9 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 7 8 7 8 8 2 3 4 3 4 4 9 10 11 10 11 11 114.9578 106.3079 106.3077 110.6529 110.653 107.5828 109.0371 106.6549 112.1293 106.6553 112.1298 109.9447 109.2522 111.3597 111.3595 108.1591 108.1596 108.4446 -DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 1 2 3 1 2 3 1 2 3 9 10 11 9 10 11 9 10 61.5304 -61.5279 180.0009 -175.6832 61.2584 -57.2128 -61.256 175.6857 57.2145 179.9965 60.5866 -60.593 59.5708 -59.839 178.9813 -59.578 -178.9879 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 125.9365032 AuxInfo=1/0/N:6,4,5,1,2,3/E:(4,5)/rA:11ClClFCCCHHHHH/rB:;;;s1s2s3s4;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;; 0.000000 2.913300 0.000000 2.554950 2.554928 0.000000 2.745533 2.745554 2.337760 0.000000 1.781430 1.781392 1.363842 1.530500 0.000000 3.260952 3.261079 3.733495 1.523350 2.589467 0.000000 3.704423 2.940441 2.564576 1.097727 2.152396 2.145288 0.000000 2.940482 3.704420 2.564512 1.097715 2.152404 2.145271 1.742500 0.000000 4.232916 4.232942 4.492865 2.155582 3.516198 1.095148 2.453812 2.453877 0.000000 3.683589 2.898126 4.104016 2.179812 2.884283 1.093731 2.516662 3.070217 1.764938 0.000000 2.898152 3.683993 4.104088 2.179839 2.884455 1.093720 3.070241 2.516574 1.764877 1.775000 0.000000 2.1675722 2.1633508 1.6702753 -9.90031 -9.20330 -9.20327 -7.02916 -7.02915 -7.01492 -7.01491 -7.01473 -7.01472 -1.16417 -0.85313 -0.78046 -0.72766 -0.62380 -0.55664 -0.49025 -0.47830 -0.46148 -0.41356 -0.38217 -0.35267 -0.34433 -0.33917 -0.32299 -0.30593 -0.29171 -0.28672 -0.27465 -0.04147 0.00117 0.05732 0.10397 0.10837 0.13732 0.15628 0.15649 0.17814 0.18999 0.24984 0.26429 0.29175 0.29591 0.31017 0.33526 0.34393 0.38578 0.44344 0.56410 0.59659 0.63757 0.66581 0.70186 0.71402 0.73287 0.80406 0.88572 0.92466 0.92752 0.97383 0.99598 1.00457 1.06306 1.06844 1.09136 1.13568 1.26453 1.88781 5.85704 5.87765 5.88196 5.88562 5.88713 5.90165 8.60385 8.72297 22.35603 22.54630 22.62157 52.95206 217.48692 217.61632 1 2 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72234 -100.72233 -24.30491 -10.09425 -9.93106 -9.90031 -9.20330 -9.20327 -7.02916 -7.02915 -7.01492 -7.01491 -7.01473 -7.01472 -1.16417 -0.85313 -0.78046 -0.72766 -0.62380 -0.55664 -0.49025 -0.47830 -0.46148 -0.41356 -0.38217 -0.35267 -0.34433 -0.33917 -0.32299 -0.30593 -0.29171 -0.28672 -0.27465 -0.04147 0.00117 0.05732 0.10397 0.10837 0.13732 0.15628 0.15649 0.17814 0.18999 0.24984 0.26429 0.29175 0.29591 0.31017 0.33526 0.34393 0.38578 0.44344 0.56410 0.59659 0.63757 0.66581 0.70186 0.71402 0.73287 0.80406 0.88572 0.92466 0.92752 0.97383 0.99598 1.00457 1.06306 1.06844 1.09136 1.13568 1.26453 1.88781 5.85704 5.87765 5.88196 5.88562 5.88713 5.90165 8.60385 8.72297 22.35603 22.54630 22.62157 52.95206 217.48692 217.61632 -0.00867 0.39709 0.00000 0.00000 0.00000 0.00000 0.07002 -0.09353 0.00001 -0.00139 0.00000 0.00000 0.00000 -0.00006 0.00171 0.01919 0.02479 -0.00922 0.00872 0.00915 0.00749 -0.00926 -0.00436 0.00099 0.00114 0.00166 0.00047 0.00064 -0.00052 0.00012 -0.00012 0.00033 -0.00069 -0.00703 -0.00758 -0.00153 0.00115 0.00145 0.00447 -0.00137 0.00185 -0.00041 -0.00342 0.00382 -0.00314 0.00499 -0.00539 0.00067 -0.00326 0.00282 0.00454 -0.00301 -0.00979 -0.01245 -0.00630 -0.00921 0.00335 0.00504 0.00009 0.00818 -0.00047 0.00887 -0.01817 0.00193 -0.00720 0.00464 -0.00204 -0.00102 -0.00418 0.00728 0.00330 0.00109 0.00006 0.00210 0.00174 0.00091 0.00145 0.00260 0.07842 -0.07830 -0.00061 -0.00006 0.00020 -0.00012 -1.07160 1.07170 -0.01466 0.67102 0.00000 0.00001 0.00001 0.00000 0.19733 -0.26357 0.00003 -0.00394 0.00000 -0.00001 0.00001 -0.00016 0.00509 0.05756 0.07452 -0.02775 0.02632 0.02770 0.02267 -0.02803 -0.01326 0.00305 0.00350 0.00502 0.00140 0.00195 -0.00154 0.00035 -0.00039 0.00099 -0.00209 -0.02166 -0.02325 -0.00465 0.00334 0.00409 0.01343 -0.00406 0.00564 -0.00143 -0.01035 0.01105 -0.00935 0.01474 -0.01624 0.00229 -0.00951 0.00909 0.01370 -0.00879 -0.02874 -0.03613 -0.01785 -0.02625 0.00943 0.01423 0.00019 0.02297 -0.00124 0.02521 -0.05224 0.00512 -0.02033 0.01292 -0.00628 -0.00264 -0.01237 0.02116 0.00955 0.00379 0.00024 0.00798 0.00665 0.00345 0.00550 0.00997 0.32254 -0.32238 -0.00206 -0.00025 0.00069 -0.00016 1.29928 -1.30014 -0.00026 0.01160 -0.00001 -0.00012 -0.00010 -0.00002 -0.32191 0.42979 -0.00010 0.00675 -0.00001 0.00002 0.00000 0.00028 -0.01075 -0.12731 -0.16655 0.06219 -0.05994 -0.06366 -0.05212 0.06450 0.03100 -0.00736 -0.00833 -0.01153 -0.00302 -0.00459 0.00326 -0.00082 0.00116 -0.00229 0.00491 0.05335 0.05633 0.01097 -0.00648 -0.00664 -0.03008 0.00867 -0.01350 0.00508 0.02386 -0.02077 0.02000 -0.03060 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-0.64372 -0.04621 -0.80026 0.55719 0.05118 -0.00454 -0.00812 0.02571 -0.01667 0.01072 -0.02248 0.01317 -0.01522 0.01591 0.01943 0.00917 0.00233 0.00256 -0.00258 0.00004 0.00003 -0.00012 -0.00029 0.00020 0.00384 0.00037 0.00127 -0.00037 -0.00015 0.00060 -0.00103 0.00045 -0.00080 -0.00106 0.00093 0.00331 -0.00032 0.02017 -0.01896 0.00510 -0.00113 -0.02969 0.07830 0.00994 0.01995 -0.10217 -0.05222 0.14907 0.00119 -0.03760 -0.01785 0.01591 0.01521 0.07331 -0.04008 -0.05754 -1.07030 -0.10877 -0.28996 -0.92951 -1.55604 1.26100 0.17123 -0.23819 0.62696 -0.02985 -0.32023 -0.05045 0.82315 -0.06375 0.81008 -0.12708 0.12580 -0.38902 -0.26203 -0.17880 0.23063 0.07183 -0.69534 0.62843 -0.00053 0.39111 0.91611 -1.04470 -0.42827 -0.99846 1.39865 0.62894 1.47418 -0.36969 0.05874 0.00695 0.03819 -0.10980 0.03254 -0.05051 0.11755 -0.08430 -0.00609 -0.03016 -0.11787 -0.11718 0.01385 -0.01793 -0.00368 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 1 1 2 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74385 1.22400 0.97434 1.01135 1.09185 0.89851 1.80260 1.78858 1.79700 0.22699 0.22828 0.22734 0.92517 0.74534 0.85495 0.94540 0.60663 0.81114 0.74385 1.22400 0.97434 1.01135 1.09185 0.89851 1.80260 1.78858 1.79700 0.22699 0.22828 0.22734 0.92515 0.74536 0.85495 0.94537 0.60664 0.81112 1.13098 0.86128 1.02741 0.90480 1.28328 1.40843 1.23839 0.39378 0.46725 0.37534 1.17425 0.81427 0.72884 0.56718 0.83098 0.95551 0.89634 0.00891 0.22149 0.13028 1.17467 0.81380 0.75879 0.71470 0.87394 0.80189 0.76544 0.13688 0.12298 0.14617 1.17419 0.81442 0.72452 0.67412 0.88084 0.94429 0.90722 0.14864 0.21860 0.17601 0.51121 0.23922 0.51122 0.23921 0.51311 0.25672 0.51182 0.25397 0.51183 0.25395 -2.3934 -0.0003 0.6366 2.4766 -49.4368 -49.7949 -49.7346 -0.0003 -1.6905 0.0000 0.2186 -0.1395 -0.0791 -0.0003 -1.6905 0.0000 -16.8463 -0.0012 36.8872 -4.1556 -0.0003 12.1483 -6.4798 -0.0010 10.9161 0.0004 -433.8432 -365.6577 -243.8063 0.0036 21.7855 0.0022 0.0022 24.5090 0.0040 -136.1358 -114.2835 -95.2196 0.0005 7.1770 0.0010 0 0 0 0 0 0 0 0 0 0 0 125.9365032 AuxInfo=1/0/N:6,4,5,1,2,3/E:(4,5)/rA:11ClClFCCCHHHHH/rB:;;;s1s2s3s4;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;; 0.000000 3.046066 0.000000 2.656572 2.656567 0.000000 2.824937 2.824932 2.417916 0.000000 1.870358 1.870344 1.425191 1.526680 0.000000 3.307543 3.307516 3.816193 1.538409 2.584470 0.000000 3.777043 2.970368 2.604251 1.107301 2.122793 2.189629 0.000000 2.970342 3.777035 2.604261 1.107302 2.122790 2.189631 1.786900 0.000000 4.285643 4.285581 4.586318 2.169642 3.517961 1.104562 2.514982 2.515031 0.000000 3.726193 2.903020 4.172215 2.196128 2.873318 1.104082 2.548386 3.113735 1.788631 0.000000 2.903096 3.726233 4.172252 2.196127 2.873364 1.104082 3.113732 2.548345 1.788637 1.791464 0.000000 2.0858788 1.9967635 1.5788242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 6925 LenC2= 1412 LenP2D= 4780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 6.90D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1136.70801091552 -1136.73869508926 -0.030684173743 -1136.84187445750 -0.103179368234 -1136.84631852776 -0.004444070264 -1136.85355736482 -0.007238837056 -1136.85361523584 -0.000057871019 -1136.85362289539 -0.000007659552 -1136.85362369588 -0.000000800495 -1136.85380150095 -0.000177805064 -1136.85380166090 -0.000000159953 -1136.85380165025 0.000000010654 -1136.85380166842 -0.000000018170 -1136.85380166875 -0.000000000334 -1136.85380166878 -0.000000000024 -1136.85380166877 0.000000000007 -1136.85380167 15 1.133754983482e+03 -3.467743777439e+03 8.113981278907e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948311. IVT= 41964 IEndB= 41964 NGot= 4160749568 MDV= 4153708194 LenX= 4153708194 LenY= 4153700357 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.41650049e-01 -1.34737225e-04 2.50448118e-01 1 2 3 4 5 6 7 8 9 10 11 17 17 9 6 6 6 1 1 1 1 1 0.004724545 0.032318753 -0.020802273 0.004729538 -0.032326588 -0.020807840 0.036801618 0.000003035 0.035371085 -0.006328894 -0.000007423 0.001251060 -0.043173624 0.000010203 0.010251601 -0.002268518 -0.000004911 -0.003534002 0.004766050 -0.006546348 0.001637145 0.004767714 0.006552314 0.001642458 -0.004609018 -0.000005727 0.003631741 0.000291680 -0.005134269 -0.004318757 0.000298908 0.005140961 -0.004322219 0.043173624 0.015467491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1136.86309845902 -1136.86354325804 -0.000444799020 -1136.86351566773 0.000027590312 -1136.86366689683 -0.000151229106 -1136.86366843875 -0.000001541914 -1136.86377984523 -0.000111406479 -1136.86377994207 -0.000000096847 -1136.86377989396 0.000000048112 -1136.86378001558 -0.000000121619 -1136.86378001576 -0.000000000176 -1136.86378001580 -0.000000000040 -1136.86378001581 -0.000000000011 -1136.86378002 12 1.133255615586e+03 -3.444926799541e+03 8.003849009579e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948311. IVT= 41964 IEndB= 41964 NGot= 4160749568 MDV= 4153708194 LenX= 4153708194 LenY= 4153700357 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 1 1 2 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74386 1.22398 0.97463 1.01148 1.09347 0.90846 1.80251 1.78785 1.79652 0.22728 0.22877 0.22778 0.92062 0.73069 0.84400 0.95982 0.64431 0.83285 0.74386 1.22398 0.97463 1.01148 1.09347 0.90846 1.80251 1.78785 1.79651 0.22728 0.22877 0.22778 0.92062 0.73073 0.84397 0.95980 0.64436 0.83280 1.13105 0.86125 1.02996 0.91699 1.25704 1.40448 1.23934 0.40465 0.47676 0.40136 1.17429 0.81428 0.73118 0.57682 0.82404 0.95231 0.89249 0.00613 0.21750 0.12540 1.17497 0.81370 0.76339 0.73324 0.84047 0.74979 0.72840 0.11352 0.14091 0.13472 1.17423 0.81444 0.72411 0.68552 0.87286 0.94155 0.89836 0.14958 0.21350 0.17305 0.50617 0.24470 0.50617 0.24470 0.50907 0.26195 0.50709 0.25884 0.50709 0.25884 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl F C C C H H H H H 0.041119 0.041128 -0.122891 -0.314446 -0.193102 -0.647196 0.249128 0.249130 0.228982 0.234074 0.234074 0.00000 -1.06977875e+00 -1.09826313e-04 3.13214818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7191 -0.0003 0.7961 2.8333 -49.5769 -49.9478 -49.7892 0.0001 -1.6588 -0.0001 0.1944 -0.1765 -0.0179 0.0001 -1.6588 -0.0001 -17.7298 -0.0048 38.2598 -4.2641 -0.0021 12.2404 -6.5732 -0.0021 11.4014 0.0002 -439.7238 -395.4940 -256.0123 -0.0031 21.5940 -0.0052 -0.0029 24.2445 -0.0003 -142.6122 -117.7540 -101.5210 -0.0009 6.8356 -0.0021 0 -1136.86378 6.951E-9 6.318E-4 0.1445459,-0.1312028,-0.0133431,0.0000515,-1.2333115,-0.0000447 C01 [X(C3H5Cl2F1)] -1.0697788 -0.0001098 0.3132148 @ -0.000129196 0.000341528 -0.000462006 -0.000128139 -0.000343855 -0.000463529 -0.000206216 -0.000000176 0.000344853 0.002715883 0.000000104 -0.000137129 -0.001277698 0.000002400 0.000908766 -0.000719694 0.000000395 -0.000373738 -0.000331590 0.000599255 -0.000054854 -0.000332063 -0.000599807 -0.000054615 0.000387610 0.000000741 -0.000419264 0.000010686 0.000373523 0.000355716 0.000010417 -0.000374108 0.000355800 125.9365032 AuxInfo=1/0/N:6,4,5,1,2,3/E:(4,5)/rA:11ClClFCCCHHHHH/rB:;;;s1s2s3s4;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000024653 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H5Cl2F)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 125.9365032 0 1 AuxInfo=1/0/N:6,4,5,1,2,3/E:(4,5)/rA:11ClClFCCCHHHHH/rB:;;;s1s2s3s4;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27472.inp" -scrdir="/scratch/" chk=000024653-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000024653 1 2 3 4 5 6 7 8 9 10 11 35 35 19 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002755 0.000643 0.006321 0.003080 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.731207e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 374.4224545893 86 188 86 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 125.9365032 AuxInfo=1/0/N:6,4,5,1,2,3/E:(4,5)/rA:11ClClFCCCHHHHH/rB:;;;s1s2s3s4;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;; 0.000000 3.046066 0.000000 2.656572 2.656567 0.000000 2.824937 2.824933 2.417916 0.000000 1.870359 1.870344 1.425192 1.526680 0.000000 3.307543 3.307516 3.816194 1.538409 2.584469 0.000000 3.777044 2.970369 2.604251 1.107301 2.122792 2.189629 0.000000 2.970342 3.777035 2.604261 1.107301 2.122789 2.189631 1.786900 0.000000 4.285644 4.285581 4.586318 2.169642 3.517960 1.104563 2.514982 2.515031 0.000000 3.726194 2.903020 4.172216 2.196129 2.873317 1.104082 2.548387 3.113735 1.788632 0.000000 2.903097 3.726232 4.172252 2.196127 2.873364 1.104082 3.113732 2.548345 1.788638 1.791464 0.000000 C3H5Cl2F C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 125.9365032 AuxInfo=1/0/N:6,4,5,1,2,3/E:(4,5)/rA:11ClClFCCCHHHHH/rB:;;;s1s2s3s4;s4;s4;s4;s6;s6;s6;/rC:;;;;;;;;;;; 2.0858784 1.9967628 1.5788241 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 6925 LenC2= 1412 LenP2D= 4780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 6.90D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1136.71923677118 -1136.73230742723 -0.013070656041 -1136.84322798389 -0.110920556668 -1136.85031898035 -0.007090996455 -1136.86369572327 -0.013376742918 -1136.86375715381 -0.000061430541 -1136.86376508090 -0.000007927090 -1136.86376662081 -0.000001539916 -1136.86378381014 -0.000017189328 -1136.86378389383 -0.000000083689 -1136.86378386323 0.000000030603 -1136.86378391283 -0.000000049604 -1136.86378391407 -0.000000001236 -1136.86378391408 -0.000000000014 -1136.86378391409 -0.000000000005 -1136.86378391 15 1.133255621917e+03 -3.444926511190e+03 8.003846507694e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948451. IVT= 42104 IEndB= 42104 NGot= 4160749568 MDV= 4153708054 LenX= 4153708054 LenY= 4153700217 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7910911. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 4.86D-15 2.78D-09 XBig12= 8.10D+01 3.83D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.86D-15 2.78D-09 XBig12= 1.30D+01 9.63D-01. 33 vectors produced by pass 2 Test12= 4.86D-15 2.78D-09 XBig12= 2.04D-01 9.85D-02. 33 vectors produced by pass 3 Test12= 4.86D-15 2.78D-09 XBig12= 8.36D-05 1.53D-03. 23 vectors produced by pass 4 Test12= 4.86D-15 2.78D-09 XBig12= 8.26D-09 1.57D-05. 3 vectors produced by pass 5 Test12= 4.86D-15 2.78D-09 XBig12= 2.53D-12 3.62D-07. 1 vectors produced by pass 6 Test12= 4.86D-15 2.78D-09 XBig12= 7.17D-16 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 159 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 46.468 0.001 59.558 2.876 0.000 46.327 63.424 0.005 109.733 5.329 0.000 80.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT107S 2017-04-28T12:55:28.000+02:00 -100.72183 -100.72183 -24.30398 -10.10322 -9.94295 -9.90906 -9.20081 -9.20079 -7.02701 -7.02700 -7.01267 -7.01267 -7.01251 -7.01251 -1.13547 -0.82825 -0.76490 -0.72871 -0.62742 -0.55202 -0.48009 -0.46836 -0.44667 -0.41064 -0.37821 -0.34924 -0.34697 -0.33683 -0.32869 -0.30148 -0.29169 -0.28397 -0.27442 -0.07789 -0.03445 0.02033 0.09565 0.09899 0.12996 0.14502 0.15105 0.17449 0.18118 0.24710 0.26106 0.29027 0.29776 0.30547 0.33214 0.34643 0.37989 0.42752 0.56119 0.59661 0.63543 0.66682 0.69675 0.71229 0.73224 0.79831 0.88401 0.90893 0.92216 0.96268 0.98243 0.98794 1.04628 1.06192 1.08167 1.13009 1.25038 1.84518 5.85054 5.87889 5.88085 5.88606 5.89305 5.90601 8.59330 8.68839 22.33872 22.53771 22.60585 52.93108 217.47068 217.56865 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl F C C C H H H H H 0.041101 0.041111 -0.122890 -0.314362 -0.193071 -0.647140 0.249092 0.249094 0.228965 0.234049 0.234050 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl Cl F C C C 0.041101 0.041111 -0.122890 0.183824 -0.193071 0.049925 0.00000 1.10544750e+00 -7.24411795e-05 1.42354295e-01 4.64680068e+01 1.39281683e-03 5.95578170e+01 2.87643672e+00 -1.61039251e-04 4.63270488e+01 -21.5617 -0.0028 0.0027 0.0027 7.1358 10.8197 108.8183 190.0214 214.2856 1 2 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 108.6816 190.0214 214.2381 255.1525 287.5743 359.9459 368.5530 472.7637 507.5342 650.8374 829.7324 892.2079 997.7548 1091.4602 1118.8241 1122.2802 1266.3428 1336.4799 1399.0506 1445.7663 1473.1198 1487.6843 2994.5265 2998.2044 3056.9147 3092.8162 3100.9624 2.4270 5.6272 1.3002 9.4073 2.7397 6.3424 11.2404 4.2971 7.5393 3.3965 1.2749 2.6527 4.7618 2.3821 1.6499 3.1217 1.1426 1.4837 1.1985 1.0776 1.0387 1.0531 1.0358 1.0591 1.1017 1.0995 1.1013 0.0169 0.1197 0.0352 0.3608 0.1335 0.4841 0.8996 0.5659 1.1442 0.8477 0.5171 1.2442 2.7930 1.6720 1.2168 2.3166 1.0796 1.5614 1.3821 1.3271 1.3280 1.3733 5.4725 5.6093 6.0659 6.1966 6.2395 0.0059 0.3135 0.0178 0.4137 1.0460 2.7972 5.2658 8.7858 21.9780 137.8751 83.7170 120.3882 89.2761 15.7569 35.0328 37.2595 16.4221 14.4459 20.0603 7.6477 15.0892 16.7930 22.1093 6.7973 2.0622 21.1677 20.5669 17 17 9 6 6 6 1 1 1 1 1 -0.08 -0.03 0.03 0.08 -0.03 -0.03 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 0.26 0.00 -0.04 -0.24 0.22 0.04 -0.24 -0.22 0.00 0.05 0.00 0.05 0.49 0.32 -0.05 0.49 -0.32 0.14 -0.08 0.07 0.14 0.08 0.07 -0.21 0.00 -0.08 -0.05 0.00 -0.01 -0.06 0.00 0.05 -0.29 0.00 -0.23 0.05 0.01 -0.05 0.05 -0.01 -0.05 -0.19 0.00 -0.47 -0.44 0.00 -0.20 -0.44 0.00 -0.20 -0.05 -0.01 0.00 0.05 -0.01 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 -0.06 0.08 -0.05 0.06 0.08 0.05 0.00 0.64 0.00 -0.37 -0.20 -0.31 0.37 -0.20 0.31 0.06 0.26 -0.12 0.06 -0.26 -0.12 0.01 0.00 0.23 0.00 0.00 0.17 0.00 0.00 0.22 -0.28 0.00 -0.06 0.08 0.00 0.14 0.08 0.00 0.14 -0.16 0.00 -0.35 -0.46 0.00 -0.03 -0.46 0.00 -0.03 0.07 -0.01 -0.03 -0.07 -0.01 0.03 0.00 0.21 0.00 0.00 -0.23 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.09 -0.41 0.24 -0.09 -0.41 -0.24 0.00 0.42 0.00 -0.33 -0.11 -0.09 0.33 -0.11 0.09 0.05 0.13 0.17 -0.05 0.13 -0.17 0.00 -0.30 0.00 0.00 -0.22 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.15 -0.46 0.29 -0.15 -0.46 -0.29 0.00 0.21 0.00 -0.20 -0.07 -0.01 0.20 -0.07 0.01 0.04 -0.21 -0.13 0.04 0.21 -0.13 0.33 0.00 0.33 -0.23 0.00 0.07 -0.14 0.00 0.00 -0.26 0.00 0.15 -0.31 0.00 0.10 -0.31 0.00 0.10 -0.25 0.00 0.11 -0.28 0.00 0.14 -0.28 0.00 0.14 0.06 0.03 0.01 0.06 -0.03 0.01 -0.11 0.00 0.21 -0.17 0.00 -0.28 -0.22 0.00 -0.01 0.15 0.00 -0.06 -0.13 -0.01 -0.27 -0.13 0.01 -0.27 -0.03 0.00 0.40 0.45 0.01 -0.10 0.45 -0.01 -0.10 0.04 0.11 0.11 0.04 -0.11 0.11 0.26 0.00 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