Gaussian 09 GINC-KIMIK2021 CBGUSER 000248845 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 366.00689999999986 0 1 AuxInfo=1/0/N:20,11,16,17,13,14,15,10,19,18,12,1,2,3,4,9,8,7,6,5/E:(3,4)(5,6)(12,13)(14,15)/CRV:10.3,11.3,18.1,19.1/rA:38ClClClClSO1O1NNCCC3CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s6s8s10;s8;s8;s5s11;s1s13;s2s14;s7s9;s3s4s18;s5;s10;s11;s11;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17391.inp" -scrdir="/scratch/" chk=000248845.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000248845 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 35 35 35 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 20 16 17 19 19 15 20 12 18 12 13 14 10 18 30 11 12 21 15 22 23 16 24 25 17 26 27 28 29 31 32 33 34 19 35 36 37 38 1.7878 1.7868 1.753 1.7665 1.8157 1.8048 1.2206 1.217 1.3967 1.4883 1.4811 1.4803 1.388 1.0207 1.5405 1.5486 1.1271 1.5206 1.1105 1.1141 1.5311 1.1205 1.1128 1.5317 1.115 1.117 1.1053 1.1111 1.1087 1.1047 1.1156 1.1054 1.5348 1.1215 1.0952 1.0999 1.094 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|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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 15 12 12 13 10 10 18 9 9 9 11 11 12 10 10 10 15 15 22 6 6 8 8 8 8 16 16 24 8 8 8 17 17 26 5 5 5 11 11 28 1 1 1 13 13 31 2 2 2 14 14 33 7 7 9 3 3 3 4 4 18 5 5 5 36 36 37 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 13 14 14 18 30 30 11 12 21 12 21 21 15 22 23 22 23 23 8 10 10 16 24 25 24 25 25 17 26 27 26 27 27 11 28 29 28 29 29 13 31 32 31 32 32 14 33 34 33 34 34 9 19 19 4 18 35 18 35 35 36 37 38 37 38 38 103.4261 118.3763 124.5728 116.9162 119.9596 116.4169 123.3406 111.3366 106.6039 108.2889 108.6282 109.9785 111.9811 111.6311 108.9198 110.0609 110.6158 110.6248 104.7579 119.9598 121.3158 118.7225 110.0049 109.2919 109.9506 109.6206 111.1634 106.7409 111.2311 110.2238 109.2083 110.3428 110.1667 105.5082 110.0016 110.9273 106.0999 112.0739 111.4685 106.0519 107.9011 108.0585 107.9608 111.5203 112.7839 108.453 107.4771 108.0439 108.2181 112.8803 112.5952 107.4516 122.1953 122.3419 115.4448 108.1065 108.9681 109.2484 110.7095 108.9318 110.8224 112.1035 107.4207 112.3304 107.8021 109.0507 107.9381 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|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|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|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 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 20 20 20 15 15 15 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 18 18 18 30 30 30 10 10 30 30 9 9 9 12 12 12 21 21 21 9 9 11 11 21 21 10 10 10 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 7 7 7 9 9 9 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 20 20 20 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 11 28 29 36 37 38 6 10 6 10 16 24 25 16 24 25 17 26 27 17 26 27 11 12 21 11 12 21 7 19 7 19 15 22 23 15 22 23 15 22 23 6 8 6 8 6 8 5 28 29 5 28 29 5 28 29 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 3 4 35 3 4 35 -81.568 42.9988 157.7386 -60.2156 -178.463 62.9921 -3.4233 177.0828 -179.0649 1.4413 91.4699 -28.931 -145.7855 -92.5543 147.0448 30.1903 84.0651 -38.6578 -154.1312 -91.6344 145.6428 30.1694 -143.4915 98.1928 -22.4656 42.4145 -75.9012 163.4404 0.7441 -177.7467 174.4111 -4.0797 68.3499 -169.2158 -54.895 -174.5586 -52.1243 62.1965 -51.682 70.7523 -174.9269 48.2912 -132.222 -71.7871 107.6996 166.5526 -13.9607 -177.0598 59.0371 -59.6554 61.4834 -62.4196 178.8879 -54.1358 -178.0389 63.2686 173.1405 -68.3346 53.9868 -66.6572 51.8676 174.189 51.113 169.6379 -68.0407 175.6525 -65.3125 56.5713 -61.6932 57.3418 179.2256 54.4078 173.4428 -64.6734 17.7759 136.5442 -102.467 -163.7357 -44.9674 76.0214 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|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|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|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|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-06 194 228 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 38 38 38 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= 15576 NPrTT= 73622 LenC2= 12640 LenP2D= 37257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.11D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00192 0.00208 0.00314 0.00339 0.00354 0.00375 0.00484 0.00513 0.00579 0.00832 0.01085 0.01337 0.01729 0.02712 0.03473 0.03769 0.04013 0.04362 0.04563 0.04820 0.04862 0.04934 0.05080 0.05420 0.05446 0.05470 0.05553 0.05593 0.05829 0.05914 0.07048 0.07614 0.08311 0.08988 0.09273 0.09710 0.09779 0.10168 0.11612 0.12120 0.12559 0.13103 0.13671 0.13918 0.15434 0.15667 0.15944 0.16006 0.16015 0.16053 0.16105 0.16276 0.17049 0.17863 0.19087 0.21795 0.21950 0.22063 0.22209 0.22325 0.22623 0.23114 0.23407 0.24265 0.24534 0.24919 0.25029 0.25051 0.25116 0.25944 0.26177 0.26971 0.27096 0.27389 0.27818 0.28104 0.28717 0.29311 0.29491 0.30342 0.31138 0.31482 0.31670 0.31963 0.32055 0.32238 0.32302 0.32358 0.32514 0.32587 0.32760 0.33093 0.33128 0.33173 0.33544 0.33703 0.34231 0.34308 0.34389 0.35120 0.37153 0.43731 0.44296 0.47181 0.61131 0.88088 0.95200 RFO step: Lambda=-1.99393003D-08. 1 2 3 0.00166014 0.00000190 0.00000000 0.00000117 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.56277 3.56786 3.54024 3.54422 3.56857 3.56047 2.40311 2.40193 2.62530 2.81051 2.80328 2.78314 2.58753 1.93856 2.93725 2.92641 2.08124 2.90860 2.09306 2.09048 2.90436 2.08311 2.08538 2.91147 2.08399 2.08692 2.08869 2.08525 2.07597 2.07989 2.08033 2.07918 2.89776 2.06969 2.08325 2.08080 2.08115 1.74012 2.04784 2.17991 2.05528 2.11984 2.05144 2.09029 1.93849 1.88374 1.84683 1.91143 1.92077 1.96182 1.95994 1.88816 1.90634 1.92169 1.92351 1.86123 2.12715 2.07495 2.08106 1.92778 1.90134 1.89983 1.90791 1.92461 1.90201 1.94857 1.93720 1.88897 1.92000 1.90800 1.85844 1.97378 1.88289 1.82740 1.94974 1.93960 1.88414 1.90028 1.85418 1.84569 1.94612 1.96650 1.94420 1.88635 1.85174 1.84896 1.97446 1.95709 1.93684 2.17630 2.06770 2.03817 1.92519 1.90710 1.86310 1.96397 1.87229 1.92939 1.91861 1.85357 1.94462 1.90697 1.93085 1.90735 -1.29192 0.87340 2.87710 -0.92085 -2.98178 1.22609 -0.04345 3.10548 3.11708 -0.01717 1.46874 -0.62705 -2.69902 -1.69041 2.49699 0.42502 1.52149 -0.62755 -2.66098 -1.60109 2.53306 0.49963 -2.35875 1.82897 -0.27471 1.00533 -1.09014 3.08937 0.00203 3.09440 2.91628 -0.27454 1.07729 -3.08153 -1.06206 -3.12695 -1.00258 1.01689 -0.96196 1.16241 -3.10131 0.85971 -2.28900 -1.25272 1.88176 2.88972 -0.25900 -3.10549 1.04943 -1.05607 1.07257 -1.05569 3.12199 -0.97588 -3.10414 1.07354 3.07151 -1.17149 1.02976 -1.11985 0.92034 3.12159 0.97086 3.01104 -1.07089 3.05290 -1.18532 1.02136 -1.07150 0.97347 -3.10303 0.96337 3.00833 -1.06816 1.71974 -2.41868 -0.32570 -1.37581 0.76896 2.86193 0.00000 0.00001 0.00004 -0.00001 0.00003 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00005 0.00009 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-0.00088 -0.00118 -0.00130 -0.00111 0.00026 0.00017 0.00040 0.00031 0.00034 0.00037 0.00032 0.00021 0.00025 0.00020 0.00006 -0.00002 -0.00003 0.00020 0.00012 0.00011 0.00057 0.00056 0.00052 0.00031 0.00030 0.00025 -0.00029 -0.00032 -0.00001 -0.00004 -0.00046 -0.00049 -0.00046 -0.00044 -0.00046 -0.00043 -0.00042 -0.00044 -0.00042 0.00016 0.00024 0.00019 0.00027 0.00020 0.00028 -0.00190 -0.00186 -0.00184 -0.00186 -0.00182 -0.00180 -0.00190 -0.00186 -0.00184 0.00008 0.00014 0.00002 0.00005 0.00011 -0.00001 0.00009 0.00015 0.00003 -0.00002 0.00003 -0.00002 0.00006 0.00011 0.00006 0.00006 0.00011 0.00006 0.00094 0.00090 0.00101 0.00097 0.00093 0.00104 3.56273 3.56785 3.54055 3.54426 3.56871 3.56043 2.40317 2.40203 2.62527 2.81050 2.80326 2.78317 2.58750 1.93856 2.93726 2.92642 2.08120 2.90866 2.09306 2.09046 2.90438 2.08307 2.08536 2.91151 2.08398 2.08691 2.08870 2.08521 2.07596 2.07990 2.08030 2.07918 2.89759 2.06963 2.08325 2.08081 2.08119 1.74002 2.04785 2.17990 2.05528 2.11992 2.05148 2.09023 1.93843 1.88378 1.84683 1.91144 1.92075 1.96184 1.95990 1.88814 1.90635 1.92170 1.92353 1.86126 2.12719 2.07492 2.08105 1.92775 1.90133 1.89984 1.90790 1.92461 1.90205 1.94859 1.93723 1.88892 1.92003 1.90795 1.85845 1.97373 1.88289 1.82744 1.94975 1.93967 1.88408 1.90035 1.85421 1.84571 1.94609 1.96647 1.94416 1.88637 1.85176 1.84898 1.97448 1.95701 1.93685 2.17638 2.06770 2.03810 1.92520 1.90705 1.86301 1.96394 1.87233 1.92952 1.91872 1.85356 1.94461 1.90704 1.93084 1.90720 -1.29272 0.87257 2.87622 -0.92202 -2.98309 1.22497 -0.04319 3.10565 3.11748 -0.01686 1.46908 -0.62668 -2.69869 -1.69020 2.49723 0.42522 1.52155 -0.62757 -2.66100 -1.60089 2.53318 0.49974 -2.35817 1.82953 -0.27419 1.00564 -1.08984 3.08963 0.00174 3.09407 2.91627 -0.27458 1.07683 -3.08202 -1.06252 -3.12738 -1.00304 1.01646 -0.96238 1.16196 -3.10172 0.85987 -2.28876 -1.25252 1.88203 2.88991 -0.25872 -3.10739 1.04758 -1.05791 1.07072 -1.05750 3.12019 -0.97778 -3.10600 1.07169 3.07159 -1.17135 1.02978 -1.11980 0.92044 3.12158 0.97095 3.01119 -1.07086 3.05288 -1.18530 1.02134 -1.07144 0.97357 -3.10297 0.96343 3.00844 -1.06810 1.72068 -2.41778 -0.32468 -1.37484 0.76989 2.86298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.009346 0.001660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.296232e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 20 16 17 19 19 15 20 12 18 12 13 14 10 18 30 11 12 21 15 22 23 16 24 25 17 26 27 28 29 31 32 33 34 19 35 36 37 38 1.8853 1.888 1.8734 1.8755 1.8884 1.8841 1.2717 1.271 1.3892 1.4873 1.4834 1.4728 1.3693 1.0258 1.5543 1.5486 1.1013 1.5392 1.1076 1.1062 1.5369 1.1023 1.1035 1.5407 1.1028 1.1044 1.1053 1.1035 1.0986 1.1006 1.1009 1.1003 1.5334 1.0952 1.1024 1.1011 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 15 12 12 13 10 10 18 9 9 9 11 11 12 10 10 10 15 15 22 6 6 8 8 8 8 16 16 24 8 8 8 17 17 26 5 5 5 11 11 28 1 1 1 13 13 31 2 2 2 14 14 33 7 7 9 3 3 3 4 4 18 5 5 5 36 36 37 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 13 14 14 18 30 30 11 12 21 12 21 21 15 22 23 22 23 23 8 10 10 16 24 25 24 25 25 17 26 27 26 27 27 11 28 29 28 29 29 13 31 32 31 32 32 14 33 34 33 34 34 9 19 19 4 18 35 18 35 35 36 37 38 37 38 38 99.7018 117.3327 124.8998 117.759 121.4578 117.5391 119.7648 111.0671 107.9306 105.8155 109.5167 110.052 112.4041 112.2961 108.1835 109.2252 110.1047 110.2093 106.6408 121.8768 118.8858 119.2361 110.4539 108.9385 108.8524 109.3153 110.272 108.9774 111.6449 110.9933 108.2299 110.0081 109.3206 106.4806 113.0892 107.8819 104.7025 111.7117 111.1311 107.9532 108.8778 106.2367 105.7501 111.5046 112.6722 111.3947 108.0799 106.0971 105.9374 113.1283 112.1332 110.9729 124.693 118.4707 116.7783 110.305 109.2689 106.7478 112.5271 107.2746 110.5457 109.9284 106.2018 111.4186 109.2616 110.6295 109.2834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 20 20 20 15 15 15 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 18 18 18 30 30 30 10 10 30 30 9 9 9 12 12 12 21 21 21 9 9 11 11 21 21 10 10 10 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 7 7 7 9 9 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 15 15 15 20 20 20 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 11 28 29 36 37 38 6 10 6 10 16 24 25 16 24 25 17 26 27 17 26 27 11 12 21 11 12 21 7 19 7 19 15 22 23 15 22 23 15 22 23 6 8 6 8 6 8 5 28 29 5 28 29 5 28 29 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 3 4 35 3 4 -74.0215 50.042 164.8457 -52.7606 -170.8435 70.2495 -2.4895 177.931 178.5958 -0.9837 84.1525 -35.9272 -154.6424 -96.8534 143.0669 24.3517 87.175 -35.9561 -152.4628 -91.7354 145.1335 28.6268 -135.1462 104.792 -15.7396 57.6013 -62.4604 177.008 0.1164 177.2959 167.0905 -15.73 61.7243 -176.5585 -60.8513 -179.1608 -57.4436 58.2636 -55.1163 66.6009 -177.6919 49.2578 -131.1501 -71.7753 107.8168 165.5685 -14.8394 -177.9316 60.1281 -60.5085 61.454 -60.4863 178.8771 -55.9139 -177.8542 61.5092 175.9846 -67.1216 59.0007 -64.1624 52.7313 178.8537 55.6263 172.52 -61.3576 174.9182 -67.914 58.5198 -61.3922 55.7755 -177.7907 55.1971 172.3649 -61.2013 98.5337 -138.5799 -18.6612 -78.8283 44.0581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.00689999999986 AuxInfo=1/0/N:20,11,16,17,13,14,15,10,19,18,12,1,2,3,4,9,8,7,6,5/E:(3,4)(5,6)(12,13)(14,15)/CRV:10.3,11.3,18.1,19.1/rA:38ClClClClSO1O1NNCCC3CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s6s8s10;s8;s8;s5s11;s1s13;s2s14;s7s9;s3s4s18;s5;s10;s11;s11;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.906405 0.000000 10.231273 6.827909 0.000000 10.032363 7.976397 2.849288 0.000000 9.133228 7.806711 7.814304 6.029483 0.000000 4.745529 6.057807 6.284473 5.403744 5.664889 0.000000 7.858274 4.293188 2.855301 3.762106 6.202782 4.306474 0.000000 4.035056 4.035844 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3.544934 3.914120 6.184206 4.537572 0.000000 4.146663 4.147492 6.879472 5.940017 6.275078 2.326603 4.197690 0.000000 7.289918 5.818210 3.383641 3.111643 4.764788 2.830502 2.339154 3.585237 0.000000 6.385846 4.998421 4.663240 4.517063 4.279323 2.432669 2.869102 2.535675 1.472775 0.000000 6.855568 5.986923 5.154980 5.416495 2.866148 3.091885 4.160039 3.499338 2.496144 1.554327 0.000000 4.905483 5.058889 5.823967 4.865985 5.395643 1.271670 3.739641 1.389247 2.443668 1.548591 2.534236 0.000000 2.791356 4.954222 8.059199 6.649842 7.506303 2.754776 5.420601 1.487259 4.766653 3.891069 4.752709 2.457506 0.000000 4.990091 2.782777 7.177797 6.747735 6.410815 3.706575 4.101924 1.483433 4.162660 2.997437 3.907276 2.547310 2.543158 0.000000 8.364546 6.483037 4.632870 5.758624 1.888407 4.515063 4.307962 4.825350 3.029694 2.569093 1.539162 3.920162 6.180744 4.931646 0.000000 1.885337 5.945553 9.029404 7.686290 7.502198 3.273907 6.646342 2.484276 5.651809 4.605369 5.014742 3.212801 1.536920 3.408906 6.504935 0.000000 5.946474 1.888029 6.895183 6.510354 7.281571 4.479863 3.448123 2.502062 4.325088 3.571591 4.806185 3.360222 3.380657 1.540685 5.599452 4.600682 0.000000 8.086007 5.563753 2.785156 2.841246 5.689240 3.901425 1.271048 4.237191 1.369263 2.479672 3.662091 3.392834 5.408311 4.537438 3.872615 6.525136 4.219468 0.000000 9.220134 6.917364 1.873412 1.875523 6.514676 4.877905 2.413553 5.609952 2.473510 3.858763 4.844663 4.668952 6.637250 6.025934 4.865185 7.769988 5.603395 1.533428 0.000000 8.997699 7.559175 7.417489 8.572303 1.884119 6.330358 6.859470 6.231780 5.740680 4.815670 3.449567 5.723848 7.407634 6.083121 2.883603 7.206429 7.121765 6.643527 7.738921 0.000000 6.766377 4.070837 4.798885 5.044484 4.577718 3.338048 2.386247 2.669447 2.065471 1.101345 2.191527 2.216118 4.141923 2.553665 2.782603 4.981792 2.881419 2.508443 4.020783 4.873773 0.000000 6.385450 5.744589 6.207816 6.412661 3.074191 3.401338 4.830084 3.319387 3.432949 2.171909 1.107601 2.725468 4.500926 3.565902 2.183527 4.521602 4.723905 4.533944 5.830856 3.019912 2.549585 0.000000 6.780858 6.927593 5.333568 5.244635 3.026481 2.820652 4.820679 3.908741 2.752106 2.184503 1.106234 2.747986 4.936317 4.635821 2.183838 5.043703 5.588591 4.078197 5.042350 3.882910 3.097353 1.775471 0.000000 2.992460 5.682485 7.842839 6.055734 7.864899 2.447223 5.452235 2.119258 4.659580 4.092900 5.053778 2.586713 1.102332 3.380750 6.496174 2.167494 3.952026 5.274942 6.315807 8.002134 4.511955 5.008197 5.066128 0.000000 2.926769 4.493617 8.664430 7.294954 8.327495 3.780327 5.719747 2.119057 5.484320 4.621755 5.592284 3.331979 1.103535 2.596339 6.936150 2.180641 3.125230 5.921362 7.164749 8.104789 4.648627 5.292959 5.903516 1.795578 0.000000 5.737522 2.963755 6.880952 6.886528 5.525010 3.992318 4.037426 2.142175 4.008612 2.696976 3.297151 2.757895 3.409830 1.102800 4.125808 4.010296 2.180036 4.459614 5.992046 5.087785 2.095718 2.856630 4.184265 4.233174 3.626977 0.000000 4.549611 2.895225 8.280262 7.776587 7.099656 4.402175 5.170745 2.108353 5.229323 4.005700 4.727173 3.376692 2.601419 1.104353 5.784654 3.167568 2.172366 5.637779 7.117522 6.526501 3.607262 4.183780 5.406931 3.621525 2.368440 1.768265 0.000000 8.662357 5.821199 4.847405 6.252599 2.463644 5.092916 4.078540 4.920833 3.426958 2.844607 2.202129 4.261770 6.361065 4.693978 1.105290 6.780396 5.221226 3.969953 5.074704 2.919745 2.608728 2.550915 3.113292 6.795576 6.973709 3.771646 5.523371 0.000000 8.949982 6.984215 3.639154 5.022907 2.416909 4.709854 4.047431 5.325084 2.719957 2.837995 2.193450 4.262217 6.665265 5.542318 1.103465 7.131846 6.003663 3.416051 4.119715 3.820336 3.132793 3.107023 2.548724 6.824826 7.437023 4.849854 6.493167 1.786390 0.000000 7.367522 6.763379 3.442656 2.653463 4.884993 2.675263 3.235699 4.070683 1.025842 2.149069 2.792195 2.762949 5.059093 4.900059 3.391981 5.821021 5.176742 2.078914 2.630986 6.057808 2.987549 3.788805 2.627297 4.782786 5.890894 4.803568 5.915786 4.038257 2.951039 0.000000 2.433009 6.663711 8.731980 7.354366 6.965446 2.799650 6.742939 2.815573 5.384601 4.410151 4.593644 3.056212 2.192441 3.958890 6.117703 1.098555 5.213977 6.423371 7.585321 6.817571 5.000594 4.164710 4.406101 2.479647 3.099337 4.375477 3.930692 6.558501 6.707262 5.388013 0.000000 2.427427 5.643478 9.431607 8.397783 7.362208 3.989583 6.924702 2.769536 6.063328 4.832673 5.078015 3.657365 2.208524 3.249559 6.476762 1.100630 4.591001 6.927638 8.280489 6.796655 5.048831 4.378491 5.255082 3.104097 2.566554 3.695108 2.750997 6.633392 7.237556 6.349819 1.816687 0.000000 6.678058 2.434981 5.868410 5.668379 6.897528 4.381064 2.370690 2.868469 3.589681 3.126195 4.486551 3.279321 3.954591 2.217662 5.101738 5.238597 1.100864 3.252167 4.600347 6.979784 2.359063 4.643488 5.284121 4.323983 3.904481 2.538329 3.109807 4.719522 5.337436 4.505662 5.682932 5.340153 0.000000 5.604614 2.432287 7.457871 6.675480 8.223340 4.686733 4.013431 2.781036 4.889563 4.286231 5.610516 3.759594 3.191983 2.204904 6.525571 4.551486 1.100255 4.726267 5.974167 8.109763 3.769822 5.552217 6.270809 3.622263 2.678452 3.108687 2.546890 6.235023 6.870078 5.638327 5.275556 4.682714 1.813705 0.000000 9.729504 6.921403 2.427286 2.436612 7.462109 5.650360 2.549137 6.129167 3.373545 4.642385 5.761330 5.367008 7.101119 6.413777 5.762639 8.358064 5.734200 2.174803 1.095233 8.603310 4.620944 6.688246 6.047774 6.767539 7.488904 6.463103 7.481518 5.825973 5.054365 3.646058 8.285281 8.868883 4.691817 6.003822 0.000000 9.244485 6.912793 7.329969 8.690627 2.486188 6.630775 6.514643 6.209109 5.772974 4.821899 3.693273 5.840792 7.474979 5.811951 2.975015 7.421367 6.707975 6.491613 7.645939 1.102411 4.629629 3.266942 4.380713 8.138473 8.055060 4.743227 6.253227 2.590380 3.916654 6.258139 7.182521 6.947946 6.553873 7.751318 8.412425 0.000000 9.818596 8.560342 8.243763 9.501590 2.433120 7.300368 7.916294 7.274692 6.762492 5.888640 4.473847 6.765460 8.396242 7.131914 3.842804 8.082030 8.196178 7.673020 8.701603 1.101111 5.971994 4.049788 4.774555 8.995204 9.102514 6.135353 7.512997 3.907384 4.671177 7.014797 7.648020 7.630564 8.071367 9.184995 9.582240 1.796838 0.000000 8.033885 7.269445 7.794910 8.566800 2.505641 5.763013 6.901096 5.597915 5.662285 4.559098 3.206589 5.195871 6.646538 5.533170 3.163810 6.291659 6.737258 6.678752 7.872810 1.101297 4.704114 2.491916 3.570025 7.283251 7.356371 4.613936 5.865061 3.312881 4.196634 5.952773 5.895948 5.839093 6.736595 7.660435 8.750157 1.812088 1.796172 0.000000 0.1802714 0.1104205 0.0997243 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= 245 246 247 248 249 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15576 NPrTT= 73622 LenC2= 12622 LenP2D= 37084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.10D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 249 250 250 250 250 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2926.53324838602 -2925.81973864435 0.713509741672 -2926.69005907938 -0.870320435028 -2926.77443365661 -0.084374577225 -2926.86116237406 -0.086728717454 -2926.89826198693 -0.037099612866 -2926.90300092504 -0.004738938110 -2926.90361942670 -0.000618501668 -2926.90371803224 -0.000098605535 -2926.90372262299 -0.000004590749 -2926.90406059889 -0.000337975907 -2926.90406106901 -0.000000470116 -2926.90406065470 0.000000414315 -2926.90406116012 -0.000000505424 -2926.90406117589 -0.000000015767 -2926.90406117626 -0.000000000375 -2926.90406117637 -0.000000000107 -2926.90406117641 -0.000000000039 -2926.90406118 18 2.918515576704e+03 -1.157262224328e+04 3.403527226736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.90780961e-01 6.98779998e-01 1.79107544e-01 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 17 17 17 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029147351 -0.020862812 0.011880322 -0.005534433 0.006392035 -0.038166890 0.022549098 -0.025452654 -0.034606496 0.023160149 0.032990815 0.032692076 0.027109260 0.019905539 0.022954474 0.009880149 -0.014874125 0.069040377 -0.021321117 -0.015230579 -0.061326088 -0.002827869 -0.001705732 -0.007391118 -0.000946589 0.003487157 -0.008459249 -0.003148367 -0.006995707 -0.007428635 -0.004735011 -0.006940516 0.004923396 -0.014444242 0.009406719 -0.061776028 0.011641344 -0.004378438 0.002629674 -0.003607651 0.007092515 0.005666383 0.007837763 -0.012889695 -0.008437752 0.019374160 0.022175834 -0.003146599 0.015643964 -0.011420830 0.026210638 0.003910648 0.020720793 0.060265627 -0.030378658 -0.020799264 0.012974856 -0.018994847 0.008924165 -0.010850398 0.004237927 -0.001711210 0.016639531 0.001734914 -0.000542818 -0.001979727 0.001018711 -0.000664866 -0.004452276 -0.003677258 0.007788280 -0.006505639 0.000635184 0.006003898 0.001242240 -0.001957559 -0.006424804 -0.000487110 0.006745263 -0.001506875 0.002420794 -0.001797930 0.001094983 -0.000292131 -0.004410419 0.000979749 0.000933330 0.003188305 -0.001488869 0.000685253 0.000478989 -0.003563685 -0.004460216 0.001562921 -0.002446228 -0.000936918 -0.009545727 0.001569677 -0.000344765 -0.002713173 0.003082492 0.000802599 0.002196537 0.010081511 -0.007764578 0.001401489 -0.000008913 -0.005484762 0.000728097 0.000775736 0.001358854 -0.005846672 -0.002563277 0.000976950 0.069040377 0.017099759 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2926.94241044290 -2926.94241951041 -0.000009067508 -2926.94241931470 0.000000195706 -2926.94241965090 -0.000000336195 -2926.94241967771 -0.000000026810 -2926.94241968829 -0.000000010585 -2926.94241968846 -0.000000000173 -2926.94241968855 -0.000000000081 -2926.94241968862 -0.000000000074 -2926.94241969 9 2.917405047074e+03 -1.150724287758e+04 3.371354287385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 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 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 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 V V V V V V V V V V V V V V V V V V -100.732191 -100.728838 -100.701640 -100.699354 -88.084879 -18.779327 -18.763523 -14.073046 -14.065748 -10.048145 -10.042914 -10.029676 -9.984054 -9.979319 -9.971346 -9.971322 -9.966826 -9.940367 -9.933141 -9.927509 -9.210781 -9.207305 -9.180240 -9.177970 -7.685449 -7.036838 -7.033716 -7.022786 -7.022584 -7.019360 -7.018754 -7.006036 -7.003818 -6.992446 -6.992091 -6.990127 -6.989801 -5.709076 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37 38 Cl Cl Cl Cl S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.004428 -0.001365 0.131290 0.082734 0.232587 -0.226746 -0.215540 -0.141989 -0.395964 -0.136562 -0.394706 0.196721 -0.333406 -0.381771 -0.738784 -0.618716 -0.652824 0.392241 -0.825944 -0.871463 0.249740 0.232723 0.253096 0.274717 0.240671 0.239299 0.249101 0.255540 0.288298 0.331029 0.296216 0.261039 0.351319 0.264830 0.340324 0.260756 0.264208 0.251731 0.00000 -18.77933 -18.76352 -14.07305 -14.06575 -10.04814 -10.04291 -10.02968 -9.98405 -9.97932 -9.97135 -9.97132 -9.96683 -9.94037 -9.93314 -9.92751 -9.21078 -9.20730 -9.18024 -9.17797 -7.68545 -7.03684 -7.03372 -7.02279 -7.02258 -7.01936 -7.01875 -7.00604 -7.00382 -6.99245 -6.99209 -6.99013 -6.98980 -5.70908 -5.70426 -5.69392 -0.99309 -0.97936 -0.89270 -0.88838 -0.83661 -0.79075 -0.78195 -0.76963 -0.76082 -0.72499 -0.70779 -0.68645 -0.66990 -0.64460 -0.60711 -0.59836 -0.59125 -0.57211 -0.54814 -0.52733 -0.50730 -0.48181 -0.47613 -0.46057 -0.44710 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22404 0.97403 1.01220 1.08320 0.92802 1.79189 1.79518 1.80027 0.22855 0.22828 0.22791 0.78087 0.82300 0.88747 0.76894 0.82534 0.92490 0.74383 1.22404 0.97401 1.01227 1.08337 0.92587 1.80202 1.80170 1.78362 0.22774 0.22777 0.22919 0.91002 0.90572 0.67577 0.95680 0.95634 0.60376 0.74386 1.22398 0.97463 1.01158 1.09252 0.91969 1.79311 1.79086 1.80264 0.22850 0.22847 0.22733 0.79584 0.76971 0.92194 0.78060 0.70975 0.94540 0.74386 1.22398 0.97461 1.01157 1.09120 0.92121 1.80286 1.79933 1.78454 0.22733 0.22773 0.22899 0.92412 0.87791 0.68881 0.96266 0.88843 0.59500 0.74105 1.22734 0.97784 1.00849 1.07602 0.85893 1.79826 1.79140 1.80515 0.21127 0.21249 0.21042 0.69344 0.60359 0.77893 0.60717 0.43077 0.78226 1.13252 0.85917 0.97171 0.86443 1.24467 1.10206 1.03014 0.43486 0.39700 0.22382 1.13253 0.85917 0.97392 0.86992 1.22931 1.10358 1.03798 0.42190 0.39880 0.23510 1.15924 0.83103 0.82153 0.70884 1.01025 1.09809 0.95647 0.15631 0.31341 0.07526 1.15916 0.83113 0.82519 0.71727 1.00692 1.10107 1.00473 0.18993 0.35557 0.15384 1.17430 0.81400 0.72760 0.63195 0.77942 0.87507 0.95736 0.00163 0.05086 0.14063 1.17431 0.81415 0.72534 0.61710 0.90246 0.82813 0.92657 0.13610 0.04980 0.17686 1.17454 0.81396 0.78617 0.27805 0.84215 0.78712 0.85124 0.08006 0.14775 0.03300 1.17433 0.81423 0.73726 0.61846 0.83484 0.86959 0.93101 0.07297 0.13602 0.14061 1.17433 0.81424 0.73591 0.63452 0.95398 0.92593 0.75465 0.18823 0.15537 0.04804 1.17434 0.81421 0.71311 0.80194 0.92086 0.80050 0.91663 0.20671 0.12578 0.24202 1.17446 0.81411 0.73507 0.76971 0.80103 0.85215 0.93199 0.12815 0.14251 0.23296 1.17446 0.81406 0.73274 0.79259 0.97415 0.92690 0.68577 0.24772 0.17968 0.06588 1.17452 0.81421 0.79274 0.18772 0.85847 0.78393 0.85039 -0.01271 0.13062 0.03968 1.17469 0.81372 0.72704 0.99388 0.84655 0.84835 0.78774 0.14396 0.20110 0.17968 1.17428 0.81441 0.72195 0.81258 0.85279 0.93056 0.90833 0.17644 0.23263 0.21548 0.51242 0.23267 0.51242 0.26473 0.50767 0.23974 0.50642 0.21310 0.51271 0.24892 0.51414 0.23743 0.51139 0.23349 0.50928 0.23971 0.50828 0.20790 0.47990 0.17730 0.50818 0.18592 0.51098 0.23118 0.50352 0.16355 0.51004 0.22396 0.50179 0.13978 0.50712 0.23757 0.50578 0.23364 0.50945 0.23889 Mulliken charges: 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 Cl Cl Cl Cl S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.047908 -0.043843 0.039578 0.025871 0.185175 -0.260386 -0.262210 -0.130419 -0.344811 -0.152826 -0.350819 0.205957 -0.329314 -0.385188 -0.716089 -0.582138 -0.593944 0.380426 -0.716708 -0.839444 0.254918 0.222854 0.252591 0.280477 0.238369 0.248429 0.255127 0.251011 0.283822 0.342797 0.305900 0.257842 0.332926 0.265995 0.358427 0.255314 0.260580 0.251660 0.00000 -6.41070440e-01 5.51790686e-01 -4.53996518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6294 1.4025 -1.1539 2.4400 -168.0194 -153.9687 -178.6254 -12.9569 6.2624 -2.1249 -1.1482 12.9024 -11.7542 -12.9569 6.2624 -2.1249 27.8385 -63.0677 -0.3830 -37.2319 -5.8766 -51.4955 20.7144 2.0569 -44.1049 -12.9706 -8432.3091 -4495.5054 -3023.6918 -703.8768 85.3399 -729.2501 -133.2962 -81.1020 -110.6054 -2146.2038 -1916.0318 -1294.6938 80.1565 -34.9427 -206.3037 0 -2926.9424197 4.009E-9 1.194E-5 -0.8536566,9.5926386,-8.738982,-9.633114,4.6559288,-1.5797934 C01 [X(C11H18Cl4N2O2S1)] -0.6410704 0.5517907 -0.4539965 @ -0.000007149 0.000002407 -0.000003970 0.000001727 0.000004744 -0.000011179 0.000031203 0.000021911 0.000001314 -0.000000845 -0.000003311 -0.000006311 0.000003028 0.000028252 0.000015165 0.000003218 -0.000017560 0.000040304 0.000006666 -0.000000376 0.000013332 0.000001371 0.000000245 -0.000004044 -0.000016374 0.000014877 0.000018075 -0.000005499 0.000004331 -0.000011266 -0.000008448 -0.000001191 0.000009365 -0.000015505 0.000016323 -0.000035668 0.000005118 -0.000000521 -0.000003549 0.000002285 0.000003222 0.000002608 0.000005480 -0.000031038 -0.000011533 -0.000007015 -0.000002549 0.000001300 0.000010994 -0.000000240 -0.000006714 0.000019926 -0.000020810 -0.000016799 -0.000052044 -0.000033626 0.000012491 0.000019407 -0.000009337 -0.000011563 -0.000006103 0.000000709 0.000005527 -0.000000016 0.000000063 0.000002522 0.000004589 -0.000005907 -0.000004686 -0.000009272 0.000005223 -0.000004021 0.000001174 0.000005632 -0.000002776 0.000003443 0.000004803 -0.000000633 0.000005519 -0.000000501 0.000000792 0.000007605 -0.000004489 0.000001830 -0.000001336 0.000007572 0.000007536 0.000007196 -0.000006316 -0.000006101 0.000000423 0.000000934 -0.000008406 -0.000000397 0.000002977 -0.000004319 -0.000008657 -0.000007213 -0.000001772 -0.000000938 0.000005058 0.000001937 0.000001896 0.000010066 0.000004558 0.000001964 0.000000932 0.000002706 -0.000000465 0.000001563 0.000008414 -0.000004167 0.000003140 0.000005533 366.00689999999986 AuxInfo=1/0/N:20,11,16,17,13,14,15,10,19,18,12,1,2,3,4,9,8,7,6,5/E:(3,4)(5,6)(12,13)(14,15)/CRV:10.3,11.3,18.1,19.1/rA:38ClClClClSO1O1NNCCC3CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s6s8s10;s8;s8;s5s11;s1s13;s2s14;s7s9;s3s4s18;s5;s10;s11;s11;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000248845 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C11H18Cl4N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.00689999999986 0 1 AuxInfo=1/0/N:20,11,16,17,13,14,15,10,19,18,12,1,2,3,4,9,8,7,6,5/E:(3,4)(5,6)(12,13)(14,15)/CRV:10.3,11.3,18.1,19.1/rA:38ClClClClSO1O1NNCCC3CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s6s8s10;s8;s8;s5s11;s1s13;s2s14;s7s9;s3s4s18;s5;s10;s11;s11;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18513.inp" -scrdir="/scratch/" chk=000248845-Freq.chk nprocshared=4 mem=7GB #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 000248845 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 35 35 35 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000324 0.000066 0.105911 0.027522 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.668631e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2291.5411942583 276 612 276 99 99 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.00689999999986 AuxInfo=1/0/N:20,11,16,17,13,14,15,10,19,18,12,1,2,3,4,9,8,7,6,5/E:(3,4)(5,6)(12,13)(14,15)/CRV:10.3,11.3,18.1,19.1/rA:38ClClClClSO1O1NNCCC3CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s6s8s10;s8;s8;s5s11;s1s13;s2s14;s7s9;s3s4s18;s5;s10;s11;s11;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.200607 0.000000 10.618114 7.978640 0.000000 8.914486 8.097544 3.076661 0.000000 9.316890 8.030884 5.962594 7.228419 0.000000 4.722427 6.253884 6.056398 4.581965 5.794247 0.000000 8.199382 4.541703 3.544935 3.914120 6.184206 4.537572 0.000000 4.146663 4.147492 6.879472 5.940017 6.275077 2.326602 4.197690 0.000000 7.289918 5.818209 3.383642 3.111644 4.764787 2.830502 2.339155 3.585236 0.000000 6.385845 4.998420 4.663240 4.517064 4.279323 2.432668 2.869103 2.535674 1.472775 0.000000 6.855567 5.986922 5.154980 5.416495 2.866147 3.091885 4.160039 3.499338 2.496143 1.554327 0.000000 4.905483 5.058889 5.823967 4.865985 5.395643 1.271669 3.739641 1.389247 2.443667 1.548591 2.534235 0.000000 2.791356 4.954221 8.059200 6.649842 7.506303 2.754776 5.420602 1.487259 4.766653 3.891069 4.752709 2.457507 0.000000 4.990090 2.782777 7.177797 6.747735 6.410814 3.706574 4.101924 1.483433 4.162659 2.997436 3.907275 2.547310 2.543157 0.000000 8.364546 6.483037 4.632870 5.758624 1.888406 4.515062 4.307962 4.825350 3.029693 2.569093 1.539162 3.920162 6.180744 4.931646 0.000000 1.885337 5.945553 9.029405 7.686290 7.502198 3.273907 6.646342 2.484276 5.651809 4.605368 5.014742 3.212801 1.536920 3.408906 6.504934 0.000000 5.946474 1.888028 6.895184 6.510355 7.281571 4.479863 3.448123 2.502062 4.325088 3.571591 4.806185 3.360223 3.380658 1.540685 5.599452 4.600682 0.000000 8.086007 5.563753 2.785157 2.841245 5.689240 3.901424 1.271049 4.237190 1.369263 2.479672 3.662090 3.392833 5.408311 4.537437 3.872615 6.525136 4.219468 0.000000 9.220134 6.917363 1.873412 1.875523 6.514676 4.877904 2.413553 5.609951 2.473510 3.858763 4.844663 4.668952 6.637250 6.025934 4.865185 7.769988 5.603395 1.533428 0.000000 8.997699 7.559175 7.417489 8.572303 1.884118 6.330358 6.859471 6.231780 5.740679 4.815671 3.449567 5.723848 7.407634 6.083121 2.883604 7.206429 7.121765 6.643528 7.738920 0.000000 6.766377 4.070837 4.798885 5.044483 4.577718 3.338047 2.386247 2.669447 2.065470 1.101345 2.191527 2.216118 4.141923 2.553664 2.782603 4.981792 2.881419 2.508443 4.020782 4.873773 0.000000 6.385449 5.744589 6.207816 6.412661 3.074191 3.401338 4.830084 3.319387 3.432948 2.171909 1.107602 2.725468 4.500926 3.565902 2.183527 4.521602 4.723905 4.533944 5.830856 3.019912 2.549586 0.000000 6.780858 6.927592 5.333568 5.244634 3.026480 2.820652 4.820680 3.908741 2.752106 2.184503 1.106234 2.747986 4.936317 4.635821 2.183838 5.043703 5.588591 4.078197 5.042350 3.882910 3.097352 1.775471 0.000000 2.992460 5.682485 7.842839 6.055734 7.864899 2.447222 5.452235 2.119258 4.659580 4.092899 5.053778 2.586713 1.102333 3.380749 6.496173 2.167494 3.952026 5.274941 6.315807 8.002135 4.511954 5.008197 5.066128 0.000000 2.926769 4.493616 8.664431 7.294955 8.327494 3.780328 5.719747 2.119058 5.484320 4.621755 5.592284 3.331980 1.103535 2.596339 6.936150 2.180642 3.125230 5.921361 7.164749 8.104789 4.648626 5.292959 5.903516 1.795579 0.000000 5.737522 2.963754 6.880952 6.886528 5.525009 3.992318 4.037426 2.142175 4.008611 2.696975 3.297151 2.757895 3.409830 1.102800 4.125808 4.010296 2.180036 4.459614 5.992046 5.087784 2.095718 2.856629 4.184265 4.233175 3.626978 0.000000 4.549610 2.895226 8.280263 7.776587 7.099656 4.402175 5.170746 2.108353 5.229323 4.005699 4.727173 3.376693 2.601419 1.104353 5.784654 3.167568 2.172367 5.637779 7.117522 6.526501 3.607262 4.183780 5.406931 3.621525 2.368439 1.768266 0.000000 8.662357 5.821199 4.847404 6.252599 2.463644 5.092916 4.078540 4.920833 3.426958 2.844607 2.202129 4.261770 6.361065 4.693978 1.105290 6.780396 5.221226 3.969953 5.074704 2.919745 2.608729 2.550915 3.113292 6.795576 6.973710 3.771646 5.523372 0.000000 8.949982 6.984214 3.639154 5.022907 2.416908 4.709853 4.047432 5.325083 2.719957 2.837996 2.193450 4.262217 6.665265 5.542317 1.103465 7.131846 6.003663 3.416051 4.119716 3.820335 3.132793 3.107023 2.548723 6.824826 7.437023 4.849854 6.493167 1.786390 0.000000 7.367522 6.763379 3.442656 2.653462 4.884993 2.675263 3.235700 4.070683 1.025843 2.149070 2.792195 2.762949 5.059094 4.900059 3.391980 5.821021 5.176743 2.078914 2.630985 6.057809 2.987549 3.788805 2.627297 4.782785 5.890894 4.803569 5.915786 4.038257 2.951039 0.000000 2.433008 6.663711 8.731981 7.354366 6.965446 2.799650 6.742940 2.815573 5.384601 4.410151 4.593644 3.056212 2.192440 3.958890 6.117704 1.098554 5.213977 6.423370 7.585322 6.817571 5.000594 4.164710 4.406102 2.479647 3.099337 4.375477 3.930691 6.558501 6.707262 5.388014 0.000000 2.427427 5.643477 9.431607 8.397783 7.362208 3.989583 6.924702 2.769536 6.063327 4.832672 5.078015 3.657365 2.208523 3.249558 6.476761 1.100630 4.591000 6.927637 8.280488 6.796655 5.048831 4.378491 5.255082 3.104097 2.566554 3.695108 2.750996 6.633392 7.237556 6.349819 1.816686 0.000000 6.678058 2.434980 5.868410 5.668379 6.897528 4.381064 2.370689 2.868469 3.589681 3.126195 4.486551 3.279322 3.954592 2.217663 5.101738 5.238598 1.100864 3.252167 4.600347 6.979784 2.359063 4.643488 5.284121 4.323983 3.904482 2.538330 3.109808 4.719522 5.337437 4.505663 5.682933 5.340153 0.000000 5.604614 2.432286 7.457872 6.675481 8.223339 4.686733 4.013432 2.781037 4.889563 4.286231 5.610516 3.759594 3.191983 2.204904 6.525571 4.551486 1.100255 4.726267 5.974167 8.109763 3.769822 5.552217 6.270809 3.622264 2.678452 3.108686 2.546890 6.235023 6.870078 5.638328 5.275556 4.682713 1.813706 0.000000 9.729503 6.921402 2.427286 2.436612 7.462109 5.650360 2.549137 6.129167 3.373546 4.642386 5.761330 5.367007 7.101119 6.413777 5.762640 8.358064 5.734200 2.174803 1.095234 8.603310 4.620944 6.688246 6.047774 6.767539 7.488904 6.463103 7.481518 5.825973 5.054366 3.646058 8.285281 8.868883 4.691817 6.003822 0.000000 9.244485 6.912792 7.329969 8.690627 2.486188 6.630775 6.514643 6.209108 5.772973 4.821898 3.693273 5.840791 7.474979 5.811951 2.975014 7.421367 6.707975 6.491612 7.645938 1.102411 4.629629 3.266942 4.380713 8.138473 8.055060 4.743226 6.253227 2.590380 3.916654 6.258139 7.182521 6.947946 6.553872 7.751317 8.412425 0.000000 9.818595 8.560342 8.243763 9.501590 2.433120 7.300367 7.916294 7.274692 6.762492 5.888640 4.473847 6.765460 8.396241 7.131914 3.842804 8.082030 8.196178 7.673020 8.701603 1.101111 5.971994 4.049787 4.774555 8.995204 9.102514 6.135353 7.512996 3.907384 4.671177 7.014797 7.648020 7.630564 8.071367 9.184995 9.582240 1.796838 0.000000 8.033885 7.269445 7.794910 8.566800 2.505640 5.763013 6.901096 5.597915 5.662285 4.559098 3.206590 5.195871 6.646538 5.533170 3.163810 6.291660 6.737258 6.678752 7.872809 1.101297 4.704115 2.491916 3.570024 7.283251 7.356372 4.613936 5.865061 3.312881 4.196634 5.952773 5.895948 5.839094 6.736595 7.660435 8.750157 1.812088 1.796171 0.000000 C11H18Cl4N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.00689999999986 AuxInfo=1/0/N:20,11,16,17,13,14,15,10,19,18,12,1,2,3,4,9,8,7,6,5/E:(3,4)(5,6)(12,13)(14,15)/CRV:10.3,11.3,18.1,19.1/rA:38ClClClClSO1O1NNCCC3CCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s6s8s10;s8;s8;s5s11;s1s13;s2s14;s7s9;s3s4s18;s5;s10;s11;s11;s13;s13;s14;s14;s15;s15;s9;s16;s16;s17;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1802714 0.1104205 0.0997243 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= 15576 NPrTT= 73622 LenC2= 12622 LenP2D= 37084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.10D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 247 251 251 251 251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2926.55885794006 -2925.26655403835 1.292303901715 -2926.30170238164 -1.035148343293 -2926.90729877996 -0.605596398324 -2926.88218713037 0.025111649587 -2926.91182321369 -0.029636083320 -2926.94128539522 -0.029462181530 -2926.94198142517 -0.000696029945 -2926.94203119245 -0.000049767280 -2926.94205675387 -0.000025561420 -2926.94232372245 -0.000266968581 -2926.94232361836 0.000000104096 -2926.94232357096 0.000000047392 -2926.94232422745 -0.000000656484 -2926.94232433536 -0.000000107911 -2926.94232433990 -0.000000004542 -2926.94232434014 -0.000000000238 -2926.94232434007 0.000000000067 -2926.94232434010 -0.000000000033 -2926.94232434 19 2.917405446221e+03 -1.150724381118e+04 3.371354846357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510397. IVT= 250918 IEndB= 250918 NGot= 939524096 MDV= 208640528 LenX= 208640528 LenY= 208563911 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= 38226 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741270902. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 3.04D+02 5.64D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.66D+02 2.09D+00. 114 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 6.46D-01 7.65D-02. 114 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 5.49D-04 1.91D-03. 83 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 8.68D-08 5.59D-05. 8 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 7.73D-12 3.51D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.51D-15 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 550 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.611 -7.884 184.688 0.621 7.847 190.811 321.170 -20.099 283.414 17.195 17.005 381.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3773.700S 2018-01-26T20:35:55.000+01:00 -100.73218 -100.72881 -100.70165 -100.69935 -88.08487 -18.77932 -18.76353 -14.07304 -14.06573 -10.04814 -10.04291 -10.02968 -9.98405 -9.97932 -9.97135 -9.97132 -9.96682 -9.94037 -9.93315 -9.92751 -9.21077 -9.20728 -9.18025 -9.17797 -7.68544 -7.03683 -7.03369 -7.02278 -7.02258 -7.01934 -7.01873 -7.00604 -7.00382 -6.99246 -6.99210 -6.99012 -6.98980 -5.70907 -5.70425 -5.69391 -0.99309 -0.97936 -0.89270 -0.88838 -0.83660 -0.79075 -0.78195 -0.76962 -0.76082 -0.72499 -0.70779 -0.68645 -0.66990 -0.64460 -0.60711 -0.59836 -0.59125 -0.57211 -0.54814 -0.52732 -0.50730 -0.48180 -0.47613 -0.46057 -0.44709 -0.44317 -0.44076 -0.43453 -0.42832 -0.41846 -0.40627 -0.39456 -0.39261 -0.39172 -0.38812 -0.37801 -0.37449 -0.36928 -0.36515 -0.36092 -0.35808 -0.34979 -0.34312 -0.33586 -0.32297 -0.31126 -0.29927 -0.29090 -0.28421 -0.28193 -0.27237 -0.26875 -0.26633 -0.26335 -0.26132 -0.24812 -0.23996 -0.23239 -0.19703 -0.10080 -0.08127 -0.06500 -0.04898 -0.02991 -0.00016 0.00145 0.01026 0.04587 0.05266 0.05774 0.06564 0.07152 0.07367 0.08418 0.08935 0.09802 0.09977 0.10774 0.11364 0.12130 0.12866 0.13681 0.14098 0.14398 0.14735 0.15156 0.16274 0.17107 0.17584 0.17656 0.18213 0.18851 0.19567 0.19986 0.20753 0.22416 0.23438 0.23995 0.24169 0.24802 0.25472 0.25899 0.26512 0.26775 0.27741 0.27934 0.29454 0.29893 0.31266 0.31804 0.32817 0.33262 0.35023 0.35471 0.36626 0.36941 0.37552 0.38863 0.39066 0.39857 0.41038 0.42006 0.43274 0.44810 0.45351 0.46366 0.47117 0.48154 0.50083 0.52305 0.53000 0.54961 0.55833 0.56230 0.57875 0.59331 0.60199 0.60996 0.62090 0.62878 0.63868 0.65966 0.67650 0.68102 0.68394 0.69706 0.70000 0.71019 0.71687 0.72175 0.72767 0.74036 0.76594 0.77285 0.77743 0.79542 0.80882 0.82250 0.83733 0.85672 0.86062 0.87758 0.88217 0.89417 0.89968 0.91706 0.92360 0.93774 0.95345 0.96522 0.97227 1.00214 1.01279 1.02980 1.04039 1.04612 1.05202 1.07169 1.08739 1.10044 1.11471 1.11644 1.13277 1.13556 1.15818 1.16913 1.19695 1.22325 1.28821 1.30828 1.39404 1.42245 1.46231 1.47149 1.65940 1.73829 5.13631 5.14758 5.19694 5.84736 5.86949 5.87207 5.87866 5.88296 5.89255 5.89363 5.89520 5.89744 5.89824 5.91220 5.91242 7.39708 8.60408 8.64903 8.66433 8.66740 22.34825 22.41529 22.45999 22.47427 22.52001 22.52291 22.55024 22.56556 22.60119 22.61006 22.64690 31.46136 31.47890 41.51396 41.55600 191.63622 217.47925 217.52306 217.53842 217.54156 1-A. Mulliken charges: 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 Cl Cl Cl Cl S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.047887 -0.043847 0.039601 0.025889 0.185269 -0.260332 -0.262173 -0.130279 -0.344648 -0.152939 -0.350811 0.205804 -0.329343 -0.385182 -0.716144 -0.582088 -0.594005 0.380353 -0.716725 -0.839489 0.254892 0.222873 0.252590 0.280491 0.238381 0.248404 0.255127 0.251039 0.283801 0.342753 0.305894 0.257813 0.332937 0.266017 0.358418 0.255323 0.260574 0.251648 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl S O O N N C C C C C C C C C C C -0.047887 -0.043847 0.039601 0.025889 0.185269 -0.260332 -0.262173 -0.130279 -0.001895 0.101954 0.124652 0.205804 0.189529 0.118350 -0.181304 -0.018381 0.004949 0.380353 -0.358307 -0.071944 0.00000 4.90703265e-01 6.92244427e-01 4.48824544e-01 2.14610532e+02 -7.88382022e+00 1.84688465e+02 6.20636074e-01 7.84699357e+00 1.90810867e+02 -7.8829 -6.5243 -5.3192 -0.0021 -0.0006 0.0006 13.6880 15.2204 19.8232 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5627 14.9493 19.7860 23.0001 29.1332 32.2421 38.9013 47.3622 61.7080 74.4520 87.2450 92.4484 104.4147 119.5707 137.7258 144.3194 157.5628 166.7715 210.9810 219.8593 224.6702 234.9323 247.4529 259.9849 287.1033 321.8618 341.0637 347.4154 387.4183 404.8351 468.8391 525.8947 588.9602 609.7163 632.4804 639.7459 650.7903 685.1699 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