Gaussian 09 GINC-KIMIK2034 CBGUSER 000174849 EM64L-G09RevD.01 22-Sep-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 432.9208999999998 0 1 AuxInfo=1/0/N:19,15,12,18,11,13,16,21,10,17,14,22,20,2,5,3,1,6,4,8,9,7/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1/rA:28ClClClClClClSO1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;;;s7;s7;s7;;s10s11;s11;s1s10;s11;s2s14s15;s3s13;s13;s7;s4s17;s5s18;s6s20s21;s12;s15;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19997.inp" -scrdir="/scratch/" chk=000174849.chk nprocshared=4 mem=7500MB #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 000174849 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 35 35 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 7 10 10 11 11 11 12 13 13 14 15 15 17 18 18 19 19 19 20 21 14 16 17 20 21 22 8 9 10 19 12 14 12 13 15 23 17 18 16 16 24 20 21 25 26 27 28 22 22 1.7365 1.7305 1.742 1.7426 1.731 1.7408 1.4537 1.454 1.7538 1.7767 1.3949 1.3948 1.3948 1.4471 1.3949 1.0872 1.3975 1.3972 1.3948 1.3949 1.0886 1.3948 1.3948 1.0891 1.0879 1.0929 1.0921 1.3948 1.3948 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 8 8 8 9 9 10 7 7 12 12 12 13 10 10 11 11 11 17 1 1 10 11 11 16 2 2 14 3 3 13 13 13 21 7 7 7 26 26 27 4 4 17 5 5 18 6 6 20 7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 9 10 19 10 19 19 12 14 14 13 15 15 11 23 23 17 18 18 10 16 16 16 24 24 14 15 15 13 20 20 21 25 25 26 27 28 27 28 28 17 22 22 18 22 22 20 21 21 120.0749 107.65 108.1043 108.6176 107.1453 104.1355 117.5466 122.4446 120.0088 120.0026 120.0029 119.9944 119.9948 121.1372 118.8679 122.4706 117.8913 119.6381 119.6535 120.35 119.9965 119.9939 119.9245 120.0816 122.5339 117.463 120.003 119.0426 120.7768 120.1806 120.1815 119.9614 119.8571 111.2219 107.5951 108.7713 109.1283 110.6984 109.358 119.9517 120.0516 119.9968 117.2835 122.7116 120.0049 120.5368 119.4651 119.9981 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 8 8 9 9 19 19 8 8 8 9 9 9 10 10 10 7 7 14 14 7 7 12 12 13 13 15 15 12 12 15 15 12 12 13 13 11 11 18 18 11 11 17 17 1 1 10 10 11 11 24 24 3 3 13 13 13 13 25 25 4 4 17 17 5 5 18 18 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 12 14 12 14 12 14 26 27 28 26 27 28 26 27 28 11 23 11 23 1 16 1 16 10 23 10 23 17 18 17 18 16 24 16 24 3 20 3 20 21 25 21 25 2 15 2 15 2 14 2 14 4 22 4 22 5 22 5 22 6 21 6 21 6 20 6 20 -135.3997 44.5839 -3.9385 176.0452 109.992 -70.0243 -48.9645 70.5023 -171.1348 -179.7034 -60.2367 58.1262 65.3214 -175.2118 -56.849 179.96 -0.185 -0.0241 179.831 -0.0124 -179.9687 179.9709 0.0146 -179.9356 0.2061 0.0189 -179.8394 -90.0402 90.0035 90.0053 -89.9511 -0.0043 -179.9993 179.9502 -0.0448 0.0028 -179.9531 179.9584 0.0025 179.9504 -0.0463 -0.0072 179.996 -0.0252 -179.9559 179.9307 0.0 -179.9393 -0.0052 0.0557 179.9898 0.0445 -179.9565 179.9996 -0.0014 179.9535 0.0107 -0.0497 -179.9925 -0.0146 -179.9961 179.9864 0.0049 0.0691 -179.9491 -179.9913 -0.0095 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-06 154 168 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 28 28 28 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= 14878 NPrTT= 70598 LenC2= 11357 LenP2D= 33265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.04D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00796 0.01003 0.01735 0.01926 0.01986 0.02127 0.02133 0.02145 0.02150 0.02151 0.02155 0.02156 0.02156 0.02157 0.02162 0.02221 0.02312 0.02347 0.02763 0.03255 0.06387 0.06767 0.08210 0.08817 0.11999 0.13189 0.15198 0.15763 0.15882 0.16015 0.16015 0.17329 0.18220 0.19465 0.22403 0.22570 0.23481 0.23887 0.24701 0.24954 0.24993 0.25000 0.25017 0.25073 0.25122 0.25194 0.26352 0.27474 0.28269 0.30219 0.31165 0.31378 0.31523 0.32100 0.32448 0.33444 0.34544 0.34612 0.34941 0.35103 0.35120 0.35267 0.38994 0.40921 0.42361 0.43266 0.43907 0.44621 0.46016 0.46299 0.46493 0.46597 0.47695 0.48641 0.50154 0.51790 0.87828 RFO step: Lambda=-1.96653290D-07. 1 2 0.00107515 0.00000094 0.00000084 0.00000005 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 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 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 3.41097 3.41519 3.42450 3.39819 3.40816 3.39110 3.07379 3.09351 3.66734 3.61346 2.64656 2.65376 2.67967 2.82073 2.67861 2.07396 2.68551 2.68019 2.67497 2.65985 2.06468 2.67583 2.65254 2.06601 2.07440 2.07701 2.07568 2.67882 2.66982 2.10551 1.92488 1.89999 1.81118 1.86950 1.83341 1.97934 2.16132 2.14111 2.08734 2.06842 2.12628 2.08824 2.06133 2.13353 2.16861 2.05973 2.05485 2.12695 2.10635 2.04987 2.10728 2.10300 2.07280 2.10710 2.06464 2.11143 2.09916 2.06906 2.11377 2.11837 2.08458 2.07988 1.86675 1.82094 1.86097 1.96446 1.97935 1.95836 2.09941 2.08502 2.09872 2.06592 2.10979 2.10744 2.10479 2.10532 2.07307 -2.21390 0.87183 0.06448 -3.13297 2.02469 -1.17276 -0.94259 1.14236 -3.06552 3.03740 -1.16083 0.91447 1.11891 -3.07932 -1.00402 3.09076 -0.06512 0.00429 3.13160 0.06827 -3.07997 -3.13423 0.00072 -3.10009 0.05640 -0.00894 -3.13563 -2.33706 0.80193 0.85670 -2.28750 0.00884 -3.11697 3.09881 -0.02699 0.06687 -3.12823 -3.07212 0.01597 3.12952 0.01681 -0.01451 -3.12722 -0.01356 3.13413 3.13459 -0.00091 -3.13960 -0.00395 -0.01352 3.12212 -0.04817 3.08494 -3.13716 -0.00405 -3.13148 0.00103 -0.01870 3.11382 -0.01574 3.12348 3.13426 -0.00970 -0.00044 -3.13966 -3.13272 0.01124 -0.00001 0.00007 0.00005 0.00004 0.00003 0.00003 -0.00017 0.00016 -0.00006 -0.00011 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00004 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00005 0.00001 0.00003 0.00001 -0.00009 0.00006 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00007 -0.00003 -0.00011 -0.00011 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00006 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00002 0.00005 -0.00004 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00013 -0.00019 -0.00013 -0.00019 -0.00015 -0.00021 -0.00050 -0.00051 -0.00053 -0.00049 -0.00051 -0.00052 -0.00047 -0.00049 -0.00051 -0.00010 -0.00009 -0.00004 -0.00003 0.00002 0.00004 -0.00004 -0.00002 -0.00001 -0.00002 0.00008 0.00007 0.00005 0.00013 -0.00005 0.00003 -0.00007 -0.00010 0.00003 0.00000 -0.00012 0.00007 -0.00020 -0.00001 -0.00002 -0.00004 0.00005 0.00004 0.00008 0.00006 0.00006 0.00003 -0.00001 0.00001 0.00001 0.00004 0.00009 0.00015 -0.00009 -0.00004 -0.00003 -0.00004 -0.00001 -0.00003 0.00003 0.00010 -0.00002 0.00005 0.00004 -0.00003 0.00006 -0.00001 -0.00017 0.00017 0.00017 0.00011 0.00005 0.00005 -0.00028 0.00021 -0.00033 -0.00059 -0.00004 0.00009 0.00007 -0.00008 -0.00003 0.00000 0.00007 0.00003 -0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00002 0.00005 0.00002 0.00000 0.00003 0.00005 -0.00009 0.00034 -0.00002 0.00016 -0.00004 -0.00040 0.00027 -0.00024 -0.00003 -0.00010 -0.00003 0.00011 0.00007 -0.00009 0.00002 0.00014 -0.00009 -0.00004 -0.00003 0.00009 -0.00006 -0.00005 0.00012 -0.00008 0.00001 -0.00011 0.00009 0.00014 -0.00018 0.00002 0.00002 -0.00004 0.00002 0.00014 0.00030 0.00010 -0.00020 -0.00011 -0.00016 -0.00012 0.00009 0.00002 0.00002 -0.00003 0.00002 0.00008 -0.00004 -0.00004 -0.00088 -0.00099 -0.00066 -0.00077 -0.00080 -0.00091 -0.00134 -0.00136 -0.00135 -0.00118 -0.00119 -0.00118 -0.00117 -0.00119 -0.00117 -0.00009 0.00014 0.00003 0.00026 0.00016 0.00029 0.00005 0.00018 0.00012 -0.00012 -0.00021 -0.00045 -0.00043 -0.00080 -0.00008 -0.00046 0.00019 0.00025 -0.00015 -0.00010 0.00012 -0.00031 0.00050 0.00006 0.00027 0.00000 -0.00008 -0.00035 -0.00013 -0.00007 -0.00025 -0.00019 0.00007 0.00001 0.00002 -0.00004 -0.00011 -0.00043 0.00031 -0.00001 -0.00028 0.00005 -0.00001 0.00031 0.00003 -0.00034 0.00034 -0.00003 -0.00003 0.00034 -0.00036 0.00001 -0.00020 0.00016 0.00018 0.00012 0.00004 0.00006 -0.00035 0.00018 -0.00044 -0.00070 -0.00005 0.00012 0.00009 -0.00009 -0.00004 0.00001 0.00006 0.00004 -0.00001 0.00005 0.00002 -0.00002 -0.00001 0.00002 0.00006 0.00003 0.00001 0.00004 0.00007 -0.00010 0.00036 -0.00001 0.00015 -0.00006 -0.00041 0.00031 -0.00028 -0.00004 -0.00006 -0.00005 0.00010 0.00009 -0.00011 0.00002 0.00008 -0.00004 -0.00005 -0.00003 0.00009 -0.00007 -0.00003 0.00012 -0.00009 0.00000 -0.00010 0.00010 0.00010 -0.00014 0.00002 0.00003 -0.00004 0.00001 0.00019 0.00032 0.00015 -0.00025 -0.00012 -0.00020 -0.00011 0.00009 0.00002 0.00003 -0.00003 0.00001 0.00008 -0.00005 -0.00004 -0.00101 -0.00118 -0.00079 -0.00096 -0.00095 -0.00112 -0.00184 -0.00187 -0.00188 -0.00167 -0.00170 -0.00171 -0.00164 -0.00167 -0.00168 -0.00019 0.00006 -0.00002 0.00023 0.00018 0.00033 0.00001 0.00016 0.00011 -0.00014 -0.00012 -0.00038 -0.00038 -0.00067 -0.00013 -0.00042 0.00012 0.00015 -0.00013 -0.00010 0.00000 -0.00025 0.00030 0.00005 0.00025 -0.00003 -0.00003 -0.00031 -0.00005 -0.00001 -0.00020 -0.00016 0.00006 0.00003 0.00003 0.00000 -0.00002 -0.00028 0.00022 -0.00004 -0.00030 0.00000 -0.00002 0.00029 0.00006 -0.00024 0.00033 0.00002 0.00001 0.00032 -0.00031 0.00000 3.41077 3.41535 3.42468 3.39831 3.40821 3.39116 3.07344 3.09369 3.66690 3.61277 2.64651 2.65388 2.67976 2.82064 2.67857 2.07397 2.68557 2.68022 2.67497 2.65990 2.06470 2.67581 2.65253 2.06603 2.07446 2.07703 2.07569 2.67886 2.66989 2.10541 1.92525 1.89997 1.81134 1.86944 1.83300 1.97965 2.16104 2.14107 2.08728 2.06837 2.12638 2.08833 2.06122 2.13355 2.16869 2.05969 2.05480 2.12692 2.10645 2.04980 2.10724 2.10313 2.07271 2.10711 2.06454 2.11152 2.09926 2.06892 2.11379 2.11840 2.08454 2.07989 1.86694 1.82126 1.86112 1.96421 1.97923 1.95815 2.09930 2.08511 2.09874 2.06595 2.10976 2.10745 2.10488 2.10527 2.07304 -2.21491 0.87066 0.06369 -3.13393 2.02374 -1.17388 -0.94443 1.14048 -3.06740 3.03574 -1.16253 0.91277 1.11728 -3.08100 -1.00570 3.09057 -0.06506 0.00427 3.13183 0.06845 -3.07964 -3.13422 0.00088 -3.09998 0.05626 -0.00906 -3.13601 -2.33744 0.80125 0.85657 -2.28792 0.00896 -3.11682 3.09869 -0.02709 0.06687 -3.12847 -3.07183 0.01601 3.12977 0.01677 -0.01454 -3.12753 -0.01361 3.13411 3.13439 -0.00107 -3.13954 -0.00393 -0.01349 3.12212 -0.04819 3.08466 -3.13694 -0.00410 -3.13179 0.00103 -0.01872 3.11410 -0.01568 3.12323 3.13459 -0.00968 -0.00043 -3.13934 -3.13303 0.01124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000029 0.005475 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.398481e-07 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 1 2 3 4 5 6 7 7 7 7 10 10 11 11 11 12 13 13 14 15 15 17 18 18 19 19 19 20 21 14 16 17 20 21 22 8 9 10 19 12 14 12 13 15 23 17 18 16 16 24 20 21 25 26 27 28 22 22 1.805 1.8072 1.8122 1.7982 1.8035 1.7945 1.6266 1.637 1.9407 1.9122 1.4005 1.4043 1.418 1.4927 1.4175 1.0975 1.4211 1.4183 1.4155 1.4075 1.0926 1.416 1.4037 1.0933 1.0977 1.0991 1.0984 1.4176 1.4128 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 8 8 8 9 9 10 7 7 12 12 12 13 10 10 11 11 11 17 1 1 10 11 11 16 2 2 14 3 3 13 13 13 21 7 7 7 26 26 27 4 4 17 5 5 18 6 6 20 7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 9 10 19 10 19 19 12 14 14 13 15 15 11 23 23 17 18 18 10 16 16 16 24 24 14 15 15 13 20 20 21 25 25 26 27 28 27 28 28 17 22 22 18 22 22 20 21 21 120.6368 110.2877 108.8611 103.7732 107.1146 105.0467 113.4079 123.8346 122.6766 119.5959 118.5115 121.8271 119.6472 118.1053 122.2421 124.252 118.0138 117.734 121.8651 120.6852 117.4487 120.7381 120.4933 118.7626 120.7281 118.2951 120.9759 120.2729 118.5481 121.1099 121.3736 119.4378 119.1682 106.9571 104.3323 106.6258 112.5553 113.4082 112.2055 120.2874 119.4629 120.2479 118.3684 120.8821 120.7475 120.5957 120.6258 118.7784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 8 8 9 9 19 19 8 8 8 9 9 9 10 10 10 7 7 14 14 7 7 12 12 13 13 15 15 12 12 15 15 12 12 13 13 11 11 18 18 11 11 17 17 1 1 10 10 11 11 24 24 3 3 13 13 13 13 25 25 4 4 17 17 5 5 18 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 10 10 10 10 10 10 19 19 19 19 19 19 19 19 19 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 12 14 12 14 12 14 26 27 28 26 27 28 26 27 28 11 23 11 23 1 16 1 16 10 23 10 23 17 18 17 18 16 24 16 24 3 20 3 20 21 25 21 25 2 15 2 15 2 14 2 14 4 22 4 22 5 22 5 22 6 21 6 21 6 20 6 -126.8471 49.9524 3.6944 -179.5061 116.0063 -67.1941 -54.0065 65.4522 -175.6414 174.0305 -66.5109 52.3955 64.1091 -176.4323 -57.5258 177.0876 -3.7309 0.2458 179.4274 3.9116 -176.4691 -179.578 0.0413 -177.622 3.2316 -0.512 -179.6584 -133.9037 45.947 49.0853 -131.064 0.5065 -178.589 177.5489 -1.5467 3.8313 -179.2342 -176.0197 0.9148 179.3083 0.9631 -0.8312 -179.1764 -0.777 179.5721 179.5989 -0.0519 -179.8857 -0.2266 -0.7748 178.8844 -2.7601 176.7538 -179.7463 -0.2323 -179.4209 0.0589 -1.0713 178.4085 -0.9021 178.9621 179.58 -0.5558 -0.0251 -179.8893 -179.4918 -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 0 432.9208999999998 AuxInfo=1/0/N:19,15,12,18,11,13,16,21,10,17,14,22,20,2,5,3,1,6,4,8,9,7/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1/rA:28ClClClClClClSO1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;;;s7;s7;s7;;s10s11;s11;s1s10;s11;s2s14s15;s3s13;s13;s7;s4s17;s5s18;s6s20s21;s12;s15;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.203130 0.000000 6.488078 5.745401 0.000000 9.413709 8.319093 3.156250 0.000000 9.205883 8.143556 6.260742 5.464688 0.000000 10.506293 9.284348 5.451859 3.151932 3.187103 0.000000 3.194908 5.506120 5.764850 8.338223 8.162272 9.304642 0.000000 2.908338 5.633067 7.033289 9.609165 8.841453 10.348172 1.453657 0.000000 4.620104 6.628673 5.750843 7.937954 7.724657 8.752794 1.454029 2.519079 0.000000 2.712472 4.031064 4.558409 7.207695 7.038907 8.163343 1.753752 2.595129 2.611136 0.000000 4.526231 3.985168 3.035200 5.213713 5.102391 5.981561 4.007786 4.906522 4.258298 2.415851 0.000000 4.011689 4.519187 3.615029 5.953232 5.820141 6.787616 2.698889 3.735151 2.867926 1.394882 1.394774 0.000000 5.973356 5.132372 2.711358 4.024013 3.987231 4.535473 5.153666 6.139226 5.071968 3.739819 1.447129 2.461332 0.000000 1.736521 2.745232 4.963027 7.758890 7.575095 8.770203 2.765064 3.105105 3.913919 1.394767 2.789730 2.416015 4.236859 0.000000 4.018069 2.677150 3.614543 5.952465 5.819675 6.786316 4.542394 5.194411 5.160930 2.789627 1.394917 2.415979 2.461353 2.416011 0.000000 2.721868 1.730523 4.557906 7.207020 7.038715 8.162342 4.052643 4.445747 5.022640 2.415777 2.416019 2.789711 3.739913 1.394781 1.394946 0.000000 6.827049 5.899989 1.742017 2.721964 4.519359 4.023679 5.920483 7.077753 5.738719 4.610400 2.493757 3.351323 1.397536 5.125138 3.351056 4.610203 0.000000 6.740167 5.826753 4.012772 4.532257 2.674977 4.013941 5.847579 6.657894 5.640449 4.534524 2.436793 3.288434 1.397179 5.043411 3.288015 4.534379 2.415869 0.000000 3.411611 5.893979 5.866825 8.697621 9.485733 10.191016 1.776698 2.622006 2.606529 2.784637 4.903051 3.738899 6.052668 3.404099 5.279693 4.652718 6.511356 7.015180 0.000000 8.195365 7.127428 2.732555 1.742553 4.033110 2.728208 7.147729 8.308247 6.794367 5.918572 3.762732 4.595331 2.420463 6.479378 4.594596 5.918017 1.394837 2.789704 7.786902 0.000000 8.123087 7.066838 4.531454 4.020991 1.731021 2.713759 7.087451 7.953600 6.711580 5.859626 3.725148 4.549632 2.420151 6.414876 4.548731 5.859067 2.789537 1.394820 8.212839 2.415874 0.000000 8.766532 7.639748 4.027015 2.723294 2.748012 1.740766 7.660271 8.695359 7.226291 6.447414 4.241123 5.084376 2.794755 7.030236 5.083420 6.446740 2.415870 2.415962 8.553495 1.394815 1.394823 0.000000 4.879368 5.605755 3.763410 5.743942 5.638214 6.481168 2.837650 4.007426 2.432219 2.167002 2.142769 1.087158 2.660370 3.408723 3.393435 3.876715 3.376517 3.332737 3.916849 4.440957 4.407745 4.871917 0.000000 4.878907 2.802243 3.777611 5.761362 5.653085 6.497987 5.630854 6.253568 6.211760 3.878225 2.155430 3.402020 2.679392 3.403110 1.088600 2.157129 3.395609 3.349405 6.320664 4.459617 4.424426 4.889900 4.288601 0.000000 6.419049 5.623606 4.869581 5.621311 2.794332 4.868760 5.643531 6.240082 5.518985 4.377380 2.639443 3.321517 2.158236 4.819483 3.321368 4.377488 3.403856 1.089055 7.000906 3.878757 2.155002 3.401977 3.461529 3.474571 0.000000 2.750195 5.386721 6.215530 9.205781 10.007944 10.769460 2.395712 2.823763 3.540106 3.038772 5.187810 4.195944 6.460295 3.188768 5.277201 4.413043 6.951324 7.460948 1.087880 8.289642 8.721395 9.087856 4.608633 6.272146 7.404981 0.000000 4.242772 6.930819 6.754314 9.471910 10.236184 10.943260 2.350551 2.929326 2.829937 3.733190 5.873967 4.628089 6.957259 4.419998 6.332868 5.711391 7.391064 7.861179 1.092921 8.610166 9.016947 9.352731 4.630631 7.385155 7.825834 1.776843 0.000000 4.005436 5.996585 5.046225 7.866549 9.210271 9.589772 2.366006 3.529429 2.831849 2.928030 4.614107 3.548881 5.621424 3.639384 5.095420 4.683971 5.866672 6.707525 1.092064 7.109066 7.817401 7.992859 3.642535 6.080430 6.861699 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22400 0.97504 1.00889 1.09740 0.91776 1.78223 1.80386 1.80205 0.22851 0.22644 0.22717 0.66809 0.94659 0.91647 0.50662 0.89528 0.93420 0.74383 1.22402 0.97477 1.00933 1.09483 0.92011 1.80254 1.78354 1.80224 0.22667 0.22837 0.22738 0.92833 0.68506 0.91674 0.89803 0.53515 0.94747 0.74383 1.22401 0.97487 1.00916 1.09405 0.92206 1.79887 1.80216 1.78714 0.22709 0.22725 0.22804 0.88042 0.91691 0.73095 0.82273 0.94079 0.60772 0.74384 1.22400 0.97494 1.00921 1.09681 0.91638 1.79820 1.80193 1.78782 0.22714 0.22740 0.22807 0.87214 0.91289 0.73895 0.80645 0.93875 0.62025 0.74383 1.22402 0.97475 1.00941 1.09460 0.91934 1.80070 1.80235 1.78527 0.22685 0.22737 0.22824 0.90460 0.91808 0.70707 0.86198 0.94814 0.56802 0.74384 1.22400 0.97489 1.00932 1.09646 0.91433 1.78196 1.80164 1.80438 0.22862 0.22743 0.22653 0.66350 0.90914 0.95214 0.51059 0.93330 0.91358 0.74089 1.22759 0.97465 1.00664 1.14540 0.42295 1.80041 1.79983 1.80033 0.20762 0.20805 0.20819 0.75852 0.74810 0.75398 0.32561 0.36963 0.40451 1.13256 0.85906 0.95626 1.03280 1.07706 1.21774 1.10988 0.35372 0.45110 0.36837 1.13253 0.85907 0.95613 1.02226 1.14887 1.02302 1.23869 0.39938 0.32067 0.47366 1.17419 0.81377 0.73777 0.55264 0.92801 0.89417 0.85660 0.03002 -0.14732 0.23873 1.17426 0.81379 0.75362 0.40015 0.92285 0.92997 0.79286 -0.15926 -0.23756 0.24364 1.17434 0.81385 0.75140 0.57451 0.90845 0.97350 0.75175 0.04442 0.21793 0.20087 1.17424 0.81374 0.75380 0.36178 0.92377 0.81028 0.91633 -0.13654 0.21526 -0.34104 1.17431 0.81379 0.73387 0.71915 0.81503 0.94243 0.84868 -0.04807 -0.06800 0.22867 1.17436 0.81387 0.75441 0.54207 0.91772 0.94863 0.76368 0.07688 0.16518 0.20170 1.17432 0.81386 0.74358 0.63791 0.94568 0.81596 0.84697 -0.02083 -0.10838 0.23997 1.17431 0.81377 0.73423 0.71695 0.90530 0.86610 0.83618 0.06183 0.24795 0.05535 1.17433 0.81391 0.75155 0.52586 0.90550 0.78711 0.94534 0.08926 0.21277 0.18581 1.17411 0.81423 0.72954 0.76474 0.95282 0.98402 0.84829 0.19209 0.23233 0.09898 1.17430 0.81385 0.73495 0.65113 0.90215 0.86628 0.84237 -0.06311 0.22664 -0.10060 1.17432 0.81388 0.74178 0.64198 0.92927 0.85332 0.82693 0.03320 0.23494 -0.11085 1.17429 0.81387 0.73407 0.68422 0.80780 0.86706 0.93695 -0.04269 0.22513 -0.08584 0.50762 0.17332 0.51158 0.20377 0.51057 0.20033 0.50205 0.22391 0.50144 0.19720 0.50321 0.23382 -1.0645 -2.5358 2.9183 4.0100 -186.9825 -182.5801 -175.1658 -2.5851 17.9616 8.1280 -5.4063 -1.0040 6.4103 -2.5851 17.9616 8.1280 59.8848 -8.5370 -33.2495 0.6231 4.3615 73.0559 21.9555 11.3447 4.5092 31.5652 -12491.7034 -2510.5276 -2118.5564 209.5405 336.3588 174.7428 27.4291 21.1969 5.1501 -2482.0481 -2445.2042 -772.3238 137.9235 58.5873 74.9646 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 0 432.9208999999998 AuxInfo=1/0/N:19,15,12,18,11,13,16,21,10,17,14,22,20,2,5,3,1,6,4,8,9,7/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1/rA:28ClClClClClClSO1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;;;s7;s7;s7;;s10s11;s11;s1s10;s11;s2s14s15;s3s13;s13;s7;s4s17;s5s18;s6s20s21;s12;s15;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.260171 0.000000 6.861310 5.174530 0.000000 9.760475 8.062068 3.190080 0.000000 9.409646 8.999451 6.424316 5.579321 0.000000 10.805575 9.628672 5.562268 3.215570 3.252676 0.000000 3.440354 5.765378 6.932788 9.190334 7.530496 9.455625 0.000000 3.383267 6.060960 8.149916 10.426071 8.314084 10.527076 1.626580 0.000000 4.999233 6.912695 6.963856 8.749689 6.566494 8.624541 1.637015 2.835385 0.000000 2.811846 4.093446 5.228464 7.689442 6.806128 8.316564 1.940674 2.932749 2.821125 0.000000 4.665531 4.101971 3.193373 5.367558 5.243764 6.149425 4.162713 5.182758 4.300626 2.436575 0.000000 4.128774 4.620728 4.353035 6.469831 5.524787 6.933132 2.808404 3.962486 2.904294 1.400500 1.418019 0.000000 6.157356 5.303886 2.810701 4.125109 4.101426 4.658807 5.302148 6.378607 5.040036 3.799197 1.492666 2.515859 0.000000 1.805010 2.807875 5.262846 8.027297 7.726822 9.002517 2.961956 3.492821 4.157446 1.404308 2.860564 2.461128 4.352366 0.000000 4.121002 2.767453 3.198881 5.807548 6.372778 7.023661 4.721248 5.515990 5.271940 2.787558 1.417459 2.436973 2.543383 2.456780 0.000000 2.805278 1.807241 4.340068 7.159005 7.513688 8.402277 4.249933 4.816522 5.212850 2.410068 2.455564 2.813993 3.832464 1.415534 1.407530 0.000000 7.083972 5.767010 1.812170 2.794117 4.614068 4.114398 6.499404 7.666523 6.233985 4.929261 2.575933 3.723703 1.421113 5.309610 3.196707 4.562866 0.000000 6.906075 6.372879 4.112591 4.611332 2.761996 4.103034 5.517449 6.472623 4.949087 4.357854 2.495654 3.019246 1.418294 5.144326 3.666895 4.837150 2.430446 0.000000 3.617029 6.235989 7.420858 9.927115 9.035452 10.605468 1.912162 2.883242 2.859815 3.057665 5.234636 4.012965 6.416276 3.669159 5.614186 4.963167 7.379459 6.886344 0.000000 8.464126 7.096881 2.782366 1.798245 4.112423 2.796283 7.640669 8.809882 7.159598 6.199150 3.865286 4.903810 2.470627 6.675272 4.553064 5.941253 1.415988 2.813153 8.580254 0.000000 8.303906 7.588843 4.621341 4.093329 1.803523 2.792726 6.811729 7.779528 6.060896 5.742740 3.801895 4.380530 2.460633 6.532957 4.885791 6.144447 2.811087 1.403661 8.147747 2.435954 0.000000 9.014242 7.919866 4.111276 2.784030 2.804352 1.794494 7.787232 8.869595 7.095620 6.552693 4.355350 5.181073 2.864356 7.210366 5.262503 6.628452 2.456992 2.448272 8.934358 1.417570 1.412808 0.000000 4.958683 5.717472 4.862964 6.570427 5.019582 6.657791 2.810003 4.082434 2.275219 2.148039 2.208121 1.097493 2.766235 3.432541 3.450874 3.910379 3.981009 2.856682 4.076440 4.949187 4.086876 5.004342 0.000000 4.962616 2.860992 2.818335 5.322000 6.545073 6.792453 5.813065 6.567099 6.316368 3.879787 2.185098 3.435162 2.778483 3.435097 1.092582 2.157508 3.020783 3.957375 6.668884 4.275562 4.975070 5.120495 4.372535 0.000000 6.546429 6.418328 4.983944 5.704417 2.864183 4.951515 4.905246 5.697941 4.307739 3.982826 2.681812 2.775652 2.175086 4.884058 3.867785 4.811814 3.425237 1.093284 6.466389 3.906207 2.159025 3.431077 2.492081 4.353703 0.000000 2.873056 5.699602 7.582734 10.305349 9.700888 11.189927 2.466933 3.029771 3.766178 3.222228 5.477570 4.404768 6.795966 3.393380 5.578930 4.690733 7.721377 7.398781 1.097727 9.007119 8.719901 9.465402 4.710481 6.592684 7.004847 0.000000 4.477815 7.273921 8.415346 10.794855 9.547799 11.286394 2.430003 3.079904 3.059598 3.981936 6.167027 4.864481 7.274293 4.673244 6.638740 6.006086 8.278352 7.603796 1.099106 9.416033 8.816388 9.669802 4.750571 7.707442 7.101622 1.827189 0.000000 4.136504 6.305136 6.782858 9.240967 8.770108 10.069585 2.462670 3.779241 2.979957 3.155348 4.955238 3.827593 6.017786 3.853080 5.425547 4.962751 6.834315 6.580063 1.098404 8.000024 7.772532 8.431412 3.829524 6.434213 6.311744 1.835629 1.824019 0.000000 0.2461994 0.0844976 0.0694857 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= 267 267 267 267 267 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 14878 NPrTT= 70598 LenC2= 11162 LenP2D= 32537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.31D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 261 261 261 262 262 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3805.52474408217 -3805.35376840441 0.170975677761 -3805.95825252528 -0.604484120867 -3805.95775850008 0.000494025197 -3806.14522471476 -0.187466214680 -3806.15437269304 -0.009147978282 -3806.15708450331 -0.002711810269 -3806.15759813329 -0.000513629984 -3806.15763860321 -0.000040469918 -3806.15764172113 -0.000003117922 -3806.15778779600 -0.000146074864 -3806.15778815710 -0.000000361099 -3806.15778757488 0.000000582223 -3806.15778855831 -0.000000983436 -3806.15778859648 -0.000000038169 -3806.15778859845 -0.000000001966 -3806.15778859851 -0.000000000066 -3806.15778859847 0.000000000040 -3806.15778859862 -0.000000000143 -3806.15778860 19 3.797096910394e+03 -1.472009466911e+04 4.263450967529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306070. IVT= 270894 IEndB= 270894 NGot= 983040000 MDV= 116802571 LenX= 116802571 LenY= 116719186 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.18787798e-01 -9.97664424e-01 1.14815994e+00 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 17 17 17 17 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.033535742 -0.015985518 0.001858505 0.013818706 -0.032893828 0.001165164 0.013891100 -0.001324107 0.027170850 -0.014619847 0.003471510 0.022740170 -0.017680468 0.001844505 -0.030220471 -0.028270753 0.004943247 -0.000509426 0.001022297 -0.063300081 0.088792465 0.129014915 -0.028938135 -0.124491211 -0.105848104 0.147152788 -0.017056270 -0.041243346 -0.035169701 0.005936136 0.014131057 -0.003984847 0.002887941 -0.000128670 0.007744416 -0.000057656 -0.013161781 0.001540347 -0.007335622 -0.005729288 0.004175273 -0.000346571 -0.003891163 -0.003552896 -0.000385271 -0.013465351 0.012632880 -0.001382259 -0.003156547 -0.000006139 -0.012125554 0.000479587 -0.000385695 -0.003599068 0.014493692 0.003170602 0.043561839 0.004061306 -0.000686900 -0.001919448 0.016584046 -0.002364389 0.010146479 0.002009188 -0.000604924 -0.005191122 0.002582618 0.006943034 -0.000284461 -0.001544437 -0.003409526 0.000466401 0.001509721 -0.000178778 -0.002089419 0.002742791 -0.006497342 -0.000403471 0.001994411 0.004998151 -0.001995346 -0.003131424 0.000666052 0.004666695 0.147152788 0.032955609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3806.24702023850 -3806.24724963444 -0.000229395943 -3806.24723114722 0.000018487218 -3806.24725205389 -0.000020906666 -3806.24772091878 -0.000468864897 -3806.24771306587 0.000007852910 -3806.24772176607 -0.000008700193 -3806.24772141839 0.000000347673 -3806.24772185856 -0.000000440165 -3806.24772186956 -0.000000011005 -3806.24772186992 -0.000000000356 -3806.24772187005 -0.000000000133 -3806.24772186997 0.000000000084 -3806.24772187011 -0.000000000147 -3806.24772187 14 3.794428323289e+03 -1.452183933571e+04 4.166319810175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306070. IVT= 270894 IEndB= 270894 NGot= 983040000 MDV= 116802571 LenX= 116802571 LenY= 116719186 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 V V -100.747664 -100.743003 -100.741645 -100.741477 -100.738921 -100.736978 -88.311245 -18.776460 -18.776166 -10.023713 -10.020486 -10.018984 -10.017354 -10.015661 -10.012866 -9.991339 -9.981673 -9.977987 -9.965570 -9.965148 -9.963248 -9.962029 -9.226445 -9.221958 -9.220491 -9.220273 -9.217783 -9.215834 -7.903078 -7.052767 -7.048187 -7.047059 -7.046824 -7.044068 -7.042191 -7.038429 -7.037546 -7.033966 -7.033111 -7.032393 -7.032210 -7.031378 -7.031163 -7.029690 -7.029003 -7.027715 -7.026994 -5.922751 -5.921132 -5.920311 -0.983277 -0.890289 -0.886183 -0.873346 -0.842575 -0.829052 -0.815066 -0.809552 -0.798087 -0.784814 -0.748841 -0.731775 -0.719158 -0.699237 -0.690052 -0.638187 -0.616334 -0.591969 -0.581269 -0.564849 -0.514147 -0.506414 -0.487052 -0.481040 -0.470182 -0.453484 -0.445626 -0.441042 -0.437452 -0.433431 -0.430376 -0.420061 -0.415695 -0.408522 -0.404282 -0.394812 -0.386817 -0.381109 -0.374794 -0.361220 -0.346801 -0.333707 -0.330353 -0.319221 -0.317782 -0.314288 -0.311710 -0.303418 -0.297248 -0.294768 -0.282511 -0.274640 -0.264429 -0.263899 -0.254223 -0.252998 -0.250232 -0.246142 -0.245080 -0.116139 -0.109646 -0.098732 -0.097643 -0.091143 -0.074673 -0.067923 -0.048942 -0.034065 -0.022553 -0.016834 -0.010088 -0.007336 0.000582 0.038692 0.056933 0.075515 0.097374 0.106709 0.119478 0.127314 0.130035 0.146723 0.154577 0.170896 0.178222 0.180564 0.196088 0.200624 0.219695 0.223106 0.226650 0.238548 0.241681 0.244072 0.262701 0.278150 0.287515 0.293798 0.306473 0.315087 0.317520 0.322712 0.327315 0.329629 0.335903 0.338828 0.341372 0.345749 0.350056 0.354604 0.364337 0.371532 0.380862 0.394064 0.399199 0.412625 0.428479 0.449866 0.455632 0.463201 0.465141 0.474694 0.482274 0.484089 0.501846 0.506236 0.510943 0.526969 0.529644 0.536648 0.567535 0.575457 0.579542 0.589662 0.600686 0.613454 0.624674 0.626865 0.630011 0.642135 0.649591 0.656124 0.665517 0.678482 0.682648 0.693607 0.702334 0.705561 0.708438 0.716212 0.725398 0.739407 0.747812 0.758772 0.767518 0.777264 0.799863 0.802801 0.827844 0.851852 0.870033 0.888602 0.893512 0.904147 0.916304 0.919250 0.929426 0.934385 0.952249 0.978451 1.000932 1.009578 1.031468 1.052625 1.065607 1.084887 1.103962 1.106449 1.125328 1.160398 1.184341 1.194965 1.215695 1.294649 1.338399 1.359644 1.381793 1.534584 5.046829 5.073279 5.102732 5.807149 5.815292 5.829178 5.835447 5.839184 5.846343 5.850519 5.861113 5.864116 5.866221 5.873637 5.874067 5.884998 5.887320 5.895642 5.917282 5.940545 5.979239 7.352701 8.648236 8.748628 8.804592 8.883538 8.892049 8.935306 22.177679 22.357309 22.484172 22.493651 22.511071 22.529030 22.574544 22.615692 22.637978 22.644611 22.652090 22.739433 22.758155 41.398890 41.434254 191.600022 217.534212 217.645819 217.711833 217.802213 217.806591 217.852157 137.016805 137.016782 137.016809 137.016824 137.016835 137.016836 121.098147 29.119299 29.119090 15.955317 15.955346 15.955318 15.955164 15.955442 15.955318 15.952894 15.953694 15.953977 15.953287 15.953986 15.953079 15.952647 21.398484 21.398256 21.398370 21.398421 21.398334 21.398340 18.406227 20.478735 20.478659 20.478293 20.478359 20.478629 20.478550 20.497850 20.498645 20.497626 20.498183 20.498017 20.498037 20.498737 20.498845 20.497953 20.498352 20.497997 20.498426 17.468827 17.474489 17.475920 2.587063 2.842645 1.854466 1.907300 2.394321 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-0.12117 -0.00474 0.01662 -0.03528 -0.01085 -0.27091 -0.67415 -0.02635 -0.21044 0.03594 0.02670 0.26872 -0.42413 0.14892 -0.15229 0.38412 -1.11813 -1.09267 0.00901 -0.36375 0.15265 -0.12916 -0.26284 0.38452 0.64601 -0.18988 -0.44503 0.47318 -0.79248 1.44752 0.34899 0.19818 0.54827 -0.01255 0.23777 0.14495 -0.38353 0.23661 -0.08786 -0.10711 -0.28404 0.22448 -0.14804 0.03998 -0.01928 -0.18303 -0.00034 0.00274 0.00260 0.01204 -0.00106 -0.00075 0.00334 -0.00613 0.00140 0.00228 0.00115 0.00029 0.00192 0.00907 0.00107 -0.00492 -0.01365 -0.00261 0.00653 -0.00816 -0.05308 -0.00620 0.00464 -0.05134 -0.00168 -0.00560 0.01148 -0.00944 -0.18011 -0.00157 0.00912 0.01300 -0.02857 -0.01674 0.01758 0.01559 0.00732 0.01169 -0.00091 -0.01871 0.00255 -0.00174 -0.01111 -0.00145 0.00107 -0.01039 -0.00039 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74386 1.22398 0.97523 1.00920 1.09877 0.91913 1.78137 1.80297 1.80259 0.22891 0.22681 0.22730 0.65218 0.93131 0.92139 0.54113 0.91886 0.94767 0.74385 1.22399 0.97502 1.00962 1.09591 0.92433 1.80208 1.78352 1.80152 0.22698 0.22879 0.22766 0.91912 0.67922 0.90487 0.91179 0.58491 0.94346 0.74385 1.22399 0.97513 1.00930 1.09618 0.92386 1.80208 1.79808 1.78696 0.22691 0.22775 0.22853 0.92002 0.86292 0.72260 0.89134 0.87453 0.65353 0.74386 1.22398 0.97516 1.00937 1.09892 0.91757 1.79355 1.80098 1.79245 0.22776 0.22751 0.22799 0.80988 0.90027 0.79400 0.74542 0.91692 0.74023 0.74385 1.22399 0.97502 1.00962 1.09638 0.92301 1.80250 1.79701 1.78760 0.22693 0.22793 0.22850 0.92476 0.84850 0.73082 0.91472 0.85165 0.66313 0.74386 1.22398 0.97514 1.00941 1.09940 0.91485 1.78165 1.80184 1.80348 0.22888 0.22739 0.22689 0.65614 0.91194 0.93719 0.54074 0.92791 0.92209 0.74103 1.22739 0.97760 1.00560 1.13223 0.61744 1.79715 1.79694 1.79733 0.20872 0.20927 0.20919 0.70602 0.69803 0.70279 0.37747 0.44548 0.43450 1.13290 0.85889 0.98119 1.02420 1.04159 1.19290 1.01738 0.40382 0.48474 0.37878 1.13286 0.85891 0.97864 1.01578 1.04394 0.98431 1.23353 0.39984 0.38490 0.51321 1.17443 0.81379 0.73748 0.61576 0.88925 0.84361 0.83132 0.01554 -0.10828 0.20714 1.17434 0.81387 0.75335 0.43671 0.89775 0.90973 0.79748 -0.15297 -0.27826 0.24404 1.17435 0.81387 0.75010 0.60767 0.89812 0.96230 0.76225 0.03168 0.22025 0.21642 1.17432 0.81385 0.75227 0.41743 0.90190 0.82866 0.88016 -0.16466 0.12463 -0.26924 1.17440 0.81388 0.73134 0.75390 0.78820 0.92050 0.84841 -0.03667 -0.05761 0.21900 1.17438 0.81391 0.75437 0.55634 0.91228 0.93511 0.76680 0.08508 0.15207 0.21005 1.17445 0.81389 0.74165 0.67464 0.92986 0.78266 0.83558 -0.03871 -0.06901 0.22943 1.17442 0.81382 0.73093 0.76233 0.91083 0.83573 0.80254 0.10228 0.20691 0.04779 1.17435 0.81394 0.75114 0.55448 0.91541 0.80971 0.90029 0.09618 0.19601 0.16459 1.17432 0.81424 0.73661 0.79096 0.91121 0.96668 0.80569 0.18405 0.22371 0.12016 1.17440 0.81390 0.73362 0.68397 0.86179 0.85868 0.83764 -0.06231 0.15810 -0.00721 1.17442 0.81392 0.73862 0.68174 0.93117 0.82374 0.80038 -0.01609 0.17044 -0.00960 1.17440 0.81392 0.73369 0.70320 0.79337 0.86424 0.90275 -0.03443 0.16332 -0.01027 0.49965 0.16883 0.50835 0.19581 0.50788 0.19928 0.49944 0.22236 0.50025 0.20195 0.50080 0.22814 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 Cl Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H 0.047331 0.013366 0.032455 0.054176 0.024091 0.067238 0.915832 -0.516380 -0.545912 -0.020050 0.403962 -0.437021 0.540677 -0.155348 -0.360397 -0.074439 -0.387585 -0.376102 -0.727633 -0.052576 -0.108728 -0.104192 0.331513 0.295840 0.292840 0.278200 0.297792 0.271051 0.00000 1.41383081e-02 -4.27576483e-01 1.42542493e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0359 -1.0868 3.6231 3.7827 -181.5712 -181.3813 -181.0045 3.5056 19.1815 9.2605 -0.2522 -0.0623 0.3145 3.5056 19.1815 9.2605 132.3893 63.0959 -38.6703 30.7582 54.1487 73.3389 18.0546 26.0943 5.5417 33.9012 -13003.0290 -3111.6751 -1997.1698 327.5817 364.5427 199.3171 717.6196 30.7152 673.9644 -2637.3873 -2621.8021 -848.5627 364.5810 64.6641 41.7509 0 -3806.2477219 3.811E-9 5.486E-5 -0.1875056,-0.0463168,0.2338224,2.6063445,14.2609857,6.8849239 C01 [X(C13H6Cl6O2S1)] 0.0141383 -0.4275765 1.4254249 @ -0.000011012 0.000013765 -0.000000868 0.000007431 -0.000069189 0.000009340 -0.000005229 -0.000021123 0.000051712 -0.000015077 -0.000011247 0.000035560 -0.000009487 0.000022502 -0.000025640 -0.000029306 0.000018760 -0.000008934 0.000253238 -0.000241905 -0.000040129 -0.000099947 0.000070074 0.000125193 -0.000094905 0.000130181 -0.000025602 0.000023770 0.000103889 0.000011076 0.000002903 -0.000001173 0.000011759 -0.000011958 -0.000016345 0.000023570 0.000016717 -0.000004032 -0.000022273 0.000045016 -0.000020419 0.000004555 -0.000037217 -0.000012742 -0.000005969 -0.000011153 0.000074341 -0.000022170 -0.000027388 0.000014070 -0.000026629 0.000002366 0.000002679 -0.000011209 -0.000111393 -0.000035249 -0.000124858 0.000025844 0.000005115 -0.000020499 0.000017603 -0.000013868 0.000013229 0.000009660 -0.000005143 -0.000002115 0.000005227 0.000001669 -0.000012324 0.000001850 -0.000008378 0.000002041 0.000010351 0.000010641 0.000004141 0.000013469 -0.000010207 0.000016161 0.000016554 -0.000000610 0.000023207 0.000012072 0.000003944 0.000017675 432.9208999999998 AuxInfo=1/0/N:19,15,12,18,11,13,16,21,10,17,14,22,20,2,5,3,1,6,4,8,9,7/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1/rA:28ClClClClClClSO1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;;;s7;s7;s7;;s10s11;s11;s1s10;s11;s2s14s15;s3s13;s13;s7;s4s17;s5s18;s6s20s21;s12;s15;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000174849 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H6Cl6O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 432.9208999999998 0 1 AuxInfo=1/0/N:19,15,12,18,11,13,16,21,10,17,14,22,20,2,5,3,1,6,4,8,9,7/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1/rA:28ClClClClClClSO1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;;;s7;s7;s7;;s10s11;s11;s1s10;s11;s2s14s15;s3s13;s13;s7;s4s17;s5s18;s6s20s21;s12;s15;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21475.inp" -scrdir="/scratch/" chk=000174849-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 000174849 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 35 35 35 35 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000231 0.000059 0.053955 0.016766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.246519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2754.8435166285 288 636 288 109 109 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 28 28 28 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 0 432.9208999999998 AuxInfo=1/0/N:19,15,12,18,11,13,16,21,10,17,14,22,20,2,5,3,1,6,4,8,9,7/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1/rA:28ClClClClClClSO1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;;;s7;s7;s7;;s10s11;s11;s1s10;s11;s2s14s15;s3s13;s13;s7;s4s17;s5s18;s6s20s21;s12;s15;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.260171 0.000000 6.861309 5.174529 0.000000 9.760475 8.062068 3.190081 0.000000 9.409645 8.999450 6.424316 5.579320 0.000000 10.805574 9.628672 5.562269 3.215570 3.252676 0.000000 3.440353 5.765378 6.932788 9.190334 7.530496 9.455626 0.000000 3.383267 6.060960 8.149917 10.426071 8.314084 10.527077 1.626579 0.000000 4.999233 6.912694 6.963855 8.749688 6.566493 8.624540 1.637015 2.835385 0.000000 2.811845 4.093446 5.228465 7.689442 6.806128 8.316564 1.940674 2.932749 2.821125 0.000000 4.665531 4.101971 3.193373 5.367558 5.243764 6.149424 4.162713 5.182759 4.300625 2.436575 0.000000 4.128774 4.620728 4.353035 6.469831 5.524787 6.933132 2.808404 3.962487 2.904293 1.400500 1.418019 0.000000 6.157355 5.303886 2.810701 4.125109 4.101425 4.658808 5.302148 6.378607 5.040036 3.799198 1.492665 2.515859 0.000000 1.805009 2.807876 5.262846 8.027297 7.726821 9.002517 2.961956 3.492820 4.157445 1.404308 2.860564 2.461128 4.352366 0.000000 4.121002 2.767453 3.198880 5.807547 6.372777 7.023661 4.721248 5.515991 5.271940 2.787558 1.417459 2.436974 2.543383 2.456781 0.000000 2.805278 1.807241 4.340068 7.159005 7.513688 8.402277 4.249933 4.816523 5.212850 2.410069 2.455564 2.813993 3.832464 1.415534 1.407530 0.000000 7.083971 5.767010 1.812171 2.794118 4.614067 4.114399 6.499404 7.666523 6.233984 4.929261 2.575933 3.723703 1.421113 5.309610 3.196706 4.562866 0.000000 6.906074 6.372879 4.112591 4.611332 2.761996 4.103035 5.517449 6.472623 4.949086 4.357854 2.495654 3.019246 1.418294 5.144326 3.666895 4.837151 2.430446 0.000000 3.617028 6.235989 7.420858 9.927114 9.035451 10.605468 1.912162 2.883242 2.859815 3.057665 5.234635 4.012964 6.416276 3.669158 5.614186 4.963167 7.379459 6.886344 0.000000 8.464126 7.096881 2.782366 1.798244 4.112423 2.796283 7.640670 8.809883 7.159598 6.199151 3.865287 4.903810 2.470628 6.675273 4.553064 5.941254 1.415988 2.813154 8.580254 0.000000 8.303905 7.588843 4.621342 4.093329 1.803523 2.792726 6.811730 7.779528 6.060896 5.742740 3.801895 4.380530 2.460633 6.532957 4.885791 6.144448 2.811087 1.403661 8.147746 2.435955 0.000000 9.014241 7.919866 4.111276 2.784030 2.804352 1.794494 7.787232 8.869595 7.095620 6.552693 4.355350 5.181073 2.864356 7.210366 5.262503 6.628452 2.456993 2.448272 8.934358 1.417570 1.412808 0.000000 4.958682 5.717471 4.862964 6.570427 5.019582 6.657791 2.810004 4.082434 2.275218 2.148039 2.208121 1.097493 2.766235 3.432541 3.450874 3.910379 3.981009 2.856681 4.076440 4.949187 4.086876 5.004341 0.000000 4.962616 2.860992 2.818335 5.321999 6.545072 6.792453 5.813066 6.567100 6.316368 3.879787 2.185098 3.435163 2.778482 3.435098 1.092582 2.157509 3.020782 3.957375 6.668884 4.275562 4.975069 5.120494 4.372535 0.000000 6.546428 6.418328 4.983945 5.704417 2.864183 4.951515 4.905246 5.697942 4.307738 3.982826 2.681813 2.775653 2.175087 4.884058 3.867785 4.811815 3.425237 1.093284 6.466390 3.906208 2.159025 3.431077 2.492081 4.353703 0.000000 2.873056 5.699602 7.582734 10.305349 9.700888 11.189927 2.466934 3.029771 3.766179 3.222228 5.477570 4.404768 6.795966 3.393380 5.578931 4.690733 7.721377 7.398781 1.097728 9.007119 8.719901 9.465402 4.710482 6.592685 7.004848 0.000000 4.477814 7.273921 8.415346 10.794854 9.547798 11.286394 2.430002 3.079903 3.059598 3.981935 6.167026 4.864481 7.274293 4.673243 6.638740 6.006086 8.278351 7.603795 1.099106 9.416033 8.816387 9.669802 4.750571 7.707442 7.101622 1.827189 0.000000 4.136504 6.305137 6.782858 9.240968 8.770108 10.069585 2.462670 3.779240 2.979957 3.155347 4.955238 3.827593 6.017787 3.853079 5.425547 4.962751 6.834315 6.580063 1.098403 8.000025 7.772532 8.431412 3.829525 6.434213 6.311744 1.835629 1.824018 0.000000 C13H6Cl6O2S 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 0 432.9208999999998 AuxInfo=1/0/N:19,15,12,18,11,13,16,21,10,17,14,22,20,2,5,3,1,6,4,8,9,7/E:(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1,21.1/rA:28ClClClClClClSO1O1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHH/rB:;;;;;;s7;s7;s7;;s10s11;s11;s1s10;s11;s2s14s15;s3s13;s13;s7;s4s17;s5s18;s6s20s21;s12;s15;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2461994 0.0844976 0.0694857 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= 14878 NPrTT= 70598 LenC2= 11162 LenP2D= 32537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.31D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 261 261 262 262 262 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -3805.60157877260 -3803.50218591644 2.099392856155 -3805.07967201644 -1.577486100000 -3806.07433022330 -0.994658206852 -3806.17623254808 -0.101902324784 -3806.20477642751 -0.028543879425 -3806.23180773668 -0.027031309176 -3806.24516298024 -0.013355243561 -3806.24719023270 -0.002027252462 -3806.24737323569 -0.000183002988 -3806.24741740013 -0.000044164442 -3806.24742213950 -0.000004739366 -3806.24771662660 -0.000294487098 -3806.24771547119 0.000001155406 -3806.24771651973 -0.000001048541 -3806.24771716241 -0.000000642678 -3806.24771729862 -0.000000136204 -3806.24771730181 -0.000000003192 -3806.24771730193 -0.000000000119 -3806.24771730198 -0.000000000052 -3806.24771730194 0.000000000040 -3806.24771730188 0.000000000060 -3806.24771730 22 3.794427922535e+03 -1.452183854942e+04 4.166319392957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306530. IVT= 271354 IEndB= 271354 NGot= 939524096 MDV= 73286207 LenX= 73286207 LenY= 73202822 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= 41616 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878044084. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.24D-14 1.15D-09 XBig12= 7.59D+02 1.36D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.24D-14 1.15D-09 XBig12= 2.36D+02 3.68D+00. 84 vectors produced by pass 2 Test12= 2.24D-14 1.15D-09 XBig12= 9.44D-01 1.39D-01. 84 vectors produced by pass 3 Test12= 2.24D-14 1.15D-09 XBig12= 2.44D-03 4.81D-03. 84 vectors produced by pass 4 Test12= 2.24D-14 1.15D-09 XBig12= 1.30D-06 1.14D-04. 31 vectors produced by pass 5 Test12= 2.24D-14 1.15D-09 XBig12= 2.46D-10 9.68D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.15D-09 XBig12= 6.09D-14 2.09D-08. 2 vectors produced by pass 7 Test12= 2.24D-14 1.15D-09 XBig12= 3.22D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 456 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.905 -12.960 252.071 3.618 7.695 139.100 634.892 -49.370 523.719 48.330 26.185 262.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2882.100S 2017-09-22T15:15:14.000+02:00 -100.74769 -100.74301 -100.74164 -100.74148 -100.73893 -100.73697 -88.31125 -18.77646 -18.77618 -10.02372 -10.02049 -10.01898 -10.01736 -10.01566 -10.01286 -9.99134 -9.98168 -9.97799 -9.96557 -9.96515 -9.96325 -9.96203 -9.22647 -9.22197 -9.22049 -9.22027 -9.21779 -9.21583 -7.90308 -7.05279 -7.04820 -7.04706 -7.04682 -7.04407 -7.04219 -7.03845 -7.03757 -7.03398 -7.03312 -7.03239 -7.03221 -7.03137 -7.03116 -7.02969 -7.02901 -7.02771 -7.02699 -5.92275 -5.92113 -5.92031 -0.98328 -0.89029 -0.88618 -0.87335 -0.84258 -0.82905 -0.81507 -0.80955 -0.79809 -0.78482 -0.74884 -0.73178 -0.71916 -0.69924 -0.69005 -0.63819 -0.61633 -0.59197 -0.58127 -0.56485 -0.51415 -0.50642 -0.48705 -0.48104 -0.47018 -0.45348 -0.44563 -0.44104 -0.43745 -0.43343 -0.43037 -0.42006 -0.41570 -0.40852 -0.40428 -0.39481 -0.38682 -0.38111 -0.37479 -0.36122 -0.34680 -0.33371 -0.33035 -0.31922 -0.31779 -0.31429 -0.31171 -0.30342 -0.29725 -0.29477 -0.28251 -0.27464 -0.26443 -0.26390 -0.25423 -0.25300 -0.25023 -0.24615 -0.24508 -0.11614 -0.10965 -0.09873 -0.09764 -0.09115 -0.07467 -0.06792 -0.04894 -0.03407 -0.02255 -0.01684 -0.01009 -0.00734 0.00058 0.03869 0.05693 0.07551 0.09738 0.10670 0.11947 0.12731 0.13003 0.14672 0.15457 0.17089 0.17819 0.18056 0.19606 0.20061 0.21969 0.22309 0.22665 0.23854 0.24167 0.24405 0.26267 0.27813 0.28754 0.29382 0.30648 0.31510 0.31752 0.32271 0.32733 0.32962 0.33590 0.33882 0.34136 0.34574 0.35005 0.35460 0.36436 0.37154 0.38087 0.39404 0.39921 0.41261 0.42847 0.44987 0.45563 0.46323 0.46514 0.47471 0.48229 0.48409 0.50185 0.50624 0.51093 0.52697 0.52963 0.53664 0.56755 0.57546 0.57954 0.58965 0.60069 0.61347 0.62465 0.62690 0.63002 0.64214 0.64959 0.65613 0.66550 0.67848 0.68264 0.69359 0.70232 0.70556 0.70843 0.71621 0.72539 0.73941 0.74782 0.75878 0.76750 0.77726 0.79984 0.80280 0.82784 0.85185 0.87001 0.88859 0.89351 0.90415 0.91629 0.91925 0.92942 0.93436 0.95228 0.97845 1.00095 1.00959 1.03148 1.05264 1.06562 1.08487 1.10394 1.10643 1.12533 1.16040 1.18434 1.19495 1.21568 1.29465 1.33840 1.35965 1.38178 1.53459 5.04683 5.07330 5.10271 5.80713 5.81527 5.82914 5.83545 5.83916 5.84634 5.85049 5.86111 5.86411 5.86620 5.87364 5.87405 5.88500 5.88731 5.89564 5.91728 5.94054 5.97922 7.35270 8.64822 8.74860 8.80458 8.88353 8.89202 8.93528 22.17768 22.35731 22.48417 22.49366 22.51107 22.52903 22.57454 22.61569 22.63797 22.64461 22.65209 22.73943 22.75815 41.39889 41.43424 191.60002 217.53421 217.64580 217.71183 217.80221 217.80657 217.85215 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 Cl Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C C H H H H H H 0.047423 0.013387 0.032500 0.054156 0.024091 0.067182 0.915804 -0.516348 -0.545906 -0.019855 0.403881 -0.437041 0.540771 -0.155647 -0.360297 -0.074490 -0.387791 -0.376157 -0.727675 -0.052557 -0.108738 -0.104046 0.331570 0.295837 0.292871 0.278207 0.297797 0.271069 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 21 22 Cl Cl Cl Cl Cl Cl S O O C C C C C C C C C C C C C 0.047423 0.013387 0.032500 0.054156 0.024091 0.067182 0.915804 -0.516348 -0.545906 -0.019855 0.403881 -0.105471 0.540771 -0.155647 -0.064461 -0.074490 -0.387791 -0.083286 0.119398 -0.052557 -0.108738 -0.104046 0.00000 -4.51036875e-02 1.16939471e+00 9.19606432e-01 3.53904588e+02 -1.29601153e+01 2.52071345e+02 3.61787071e+00 7.69496043e+00 1.39100455e+02 -6.0055 -1.9167 -0.0025 -0.0010 0.0025 1.9943 18.8260 31.3362 39.0944 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7489 31.3094 39.0891 58.7005 59.8354 74.7141 78.2818 116.4739 124.8727 141.4195 152.4152 164.5741 186.4022 193.5805 200.4997 210.5439 218.9716 230.3646 233.5807 244.3201 257.2411 269.9021 306.0947 316.7969 333.0466 338.3793 357.0463 377.9271 414.0961 466.1993 481.9489 511.9046 515.0674 534.8915 547.8936 581.9403 609.2765 623.5992 650.2973 710.5801 716.3296 731.0763 740.6566 783.3617 796.9370 867.8151 881.0388 894.8919 910.4975 949.4850 976.0940 995.4390 1014.5593 1026.2523 1107.4060 1133.0814 1178.9698 1194.6595 1267.7165 1302.3862 1303.6967 1344.2384 1351.8936 1382.0022 1395.1387 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