Gaussian 09 GINC-KIMIK2123 CBGUSER 000036968 EM64L-G09RevD.01 4-May-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 319.0597127999999 0 1 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,1,2,4,5,6,7,9,8,3/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26ClClSFFFFOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s8;s10;s9s11;s1s4s5s10;s2s6s7s10;s3s12;s15;s16;s3s17;s11;s11;s12;s8;s16;s9;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29540.inp" -scrdir="/scratch/" chk=000036968.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036968 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 35 35 32 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 3 3 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 15 16 16 17 17 18 13 14 15 18 13 13 14 14 10 22 12 24 11 13 14 12 19 20 15 21 16 17 23 18 25 26 1.7758 1.7822 1.6946 1.7123 1.3598 1.3609 1.3595 1.3578 1.4363 0.9726 1.4249 0.9724 1.5586 1.5469 1.5501 1.5403 1.0972 1.0986 1.5161 1.0924 1.355 1.4248 1.0822 1.3776 1.0823 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 10 12 8 8 8 11 11 13 10 10 10 12 12 19 9 9 9 11 11 15 1 1 1 4 4 5 2 2 2 6 6 7 3 3 12 15 15 17 16 16 18 3 3 17 3 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 22 24 11 13 14 13 14 14 12 19 20 19 20 20 11 15 21 15 21 21 4 5 10 5 10 10 6 7 10 7 10 10 12 16 16 17 23 23 18 25 25 17 26 26 90.7218 107.6694 108.4997 108.5064 106.2574 106.3905 113.8294 110.3308 111.1393 116.9436 109.3775 107.678 109.5053 106.7862 105.9599 110.4091 107.9173 107.3983 111.5495 111.744 107.6375 108.5949 108.6166 114.3596 105.3022 109.9652 109.6006 107.8356 108.2629 113.9562 106.2598 109.8623 110.3462 118.3952 114.3426 127.2622 110.8365 125.1218 124.0411 112.0608 124.5835 123.3557 112.0383 120.3426 127.6191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 22 22 22 24 24 24 8 8 8 13 13 13 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 11 11 11 13 13 13 10 10 10 19 19 19 20 20 20 9 9 11 11 21 21 3 3 12 12 15 15 23 23 16 16 25 25 3 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 15 15 18 18 10 10 10 12 12 12 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 16 17 26 11 13 14 11 15 21 12 19 20 12 19 20 12 19 20 1 4 5 1 4 5 1 4 5 2 6 7 2 6 7 2 6 7 9 15 21 9 15 21 9 15 21 3 16 3 16 3 16 17 23 17 23 18 25 18 25 3 26 3 26 -179.9767 -0.0068 0.01 -179.977 61.408 -61.371 -179.8832 -44.7227 77.4304 -166.7832 61.9298 -172.9136 -58.2041 -179.9992 -54.8426 59.8669 -54.2609 70.8957 -174.3948 61.8288 -60.6442 -175.9481 -57.5274 179.9995 64.6956 177.163 54.69 -60.6139 -178.6267 -57.5044 59.3341 -61.1221 60.0002 176.8387 66.1215 -172.7561 -55.9177 -59.3946 -179.385 60.0694 175.5129 55.5226 -65.023 61.2113 -58.7791 -179.3247 146.562 -33.4034 -91.9901 88.0445 30.9325 -149.033 0.0019 179.7308 179.9686 -0.3025 0.0058 179.9283 -179.7267 0.1959 -0.0108 179.975 -179.9345 0.0513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 156 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 26 26 26 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= 9316 NPrTT= 46152 LenC2= 7968 LenP2D= 24945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.39D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00241 0.00350 0.00467 0.00485 0.00948 0.01467 0.01966 0.02142 0.02244 0.02405 0.02669 0.03029 0.04073 0.04648 0.04897 0.05559 0.06064 0.06880 0.07470 0.07720 0.08440 0.08567 0.08809 0.09432 0.09892 0.13435 0.14316 0.15686 0.16018 0.16552 0.17251 0.17769 0.17872 0.18150 0.20094 0.21242 0.22288 0.23172 0.24391 0.24625 0.25136 0.25950 0.26323 0.26976 0.27741 0.28114 0.28422 0.28905 0.31001 0.31567 0.32279 0.33906 0.34075 0.34281 0.35080 0.35710 0.35722 0.35901 0.36577 0.39755 0.40761 0.42398 0.45688 0.47274 0.50156 0.52242 0.52846 0.53070 0.53479 0.53992 0.73743 RFO step: Lambda=-8.85082122D-08. 1 2 3 0.00131422 0.00000134 0.00000000 0.00000122 0.00000019 0.00000019 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 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 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 3.52914 3.54093 3.44094 3.38704 2.64755 2.68600 2.69303 2.63667 2.71408 1.92601 2.86041 1.87203 2.95446 2.97654 2.98428 2.92675 2.08523 2.09029 2.82782 2.07870 2.62167 2.72480 2.06607 2.61699 2.06385 2.05703 1.57261 1.89521 1.91547 2.00227 1.87621 1.82335 1.89205 1.93066 1.93861 1.98808 1.91394 1.88804 1.91149 1.89145 1.86674 1.89202 1.94497 1.79798 1.98692 1.93435 1.89857 1.88466 1.86537 1.93049 1.86090 1.96745 1.95017 1.85450 1.88603 2.00515 1.85529 1.89061 1.96342 2.11749 1.92883 2.23582 1.99125 2.13447 2.15746 1.97852 2.15879 2.14587 1.95352 2.07276 2.25684 3.09316 -0.00303 0.00746 3.13816 0.02953 -2.07602 2.14623 -1.57237 0.62741 2.66024 0.58377 2.73275 -1.52039 2.68058 -1.45362 0.57642 -1.47309 0.67590 2.70594 0.89566 -1.21628 2.97151 -1.27807 2.89317 0.79778 2.88046 0.76851 -1.32687 3.01808 -1.19516 0.85044 -1.10165 0.96830 3.01389 1.00031 3.07025 -1.16734 -1.01806 3.09002 0.94316 3.11480 0.93970 -1.20716 1.08418 -1.09092 3.04540 -1.38006 1.70748 0.76638 -2.42926 2.93266 -0.26298 -0.00196 3.13882 -3.09426 0.04652 0.00787 -3.13450 -3.13290 0.00791 -0.01004 -3.13930 3.13233 0.00307 -0.00002 -0.00001 0.00001 0.00000 0.00006 0.00000 0.00004 -0.00003 0.00006 0.00005 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00006 0.00000 0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00020 0.00015 -0.00002 0.00005 -0.00013 -0.00002 -0.00002 -0.00004 -0.00019 0.00016 0.00032 -0.00007 -0.00003 0.00006 0.00016 -0.00005 0.00003 0.00002 0.00002 -0.00003 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00006 0.00010 0.00003 0.00002 -0.00004 -0.00005 0.00010 0.00019 -0.00008 0.00000 -0.00011 -0.00012 -0.00022 0.00003 0.00003 -0.00003 0.00022 -0.00001 -0.00004 -0.00004 -0.00003 0.00008 -0.00002 0.00005 -0.00004 0.00005 -0.00002 -0.00001 0.00001 0.00001 -0.00011 0.00001 0.00010 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00009 0.00010 -0.00024 -0.00033 0.00025 0.00010 0.00034 0.00028 0.00028 -0.00187 -0.00204 -0.00203 -0.00002 0.00019 0.00011 0.00008 0.00030 0.00022 0.00001 0.00023 0.00015 0.00022 0.00032 0.00019 0.00022 0.00032 0.00019 0.00029 0.00038 0.00025 0.00018 0.00012 0.00012 0.00010 0.00004 0.00004 0.00007 0.00001 0.00001 0.00029 0.00044 0.00031 -0.00002 0.00013 0.00000 0.00018 0.00033 0.00020 0.00110 0.00120 0.00080 0.00091 0.00105 0.00116 0.00033 0.00038 0.00024 0.00028 -0.00015 -0.00027 -0.00019 -0.00031 -0.00011 0.00006 0.00000 0.00018 -0.00017 -0.00007 -0.00004 -0.00004 0.00014 0.00000 0.00006 -0.00002 0.00017 0.00005 -0.00012 0.00001 0.00000 -0.00003 -0.00006 0.00010 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00015 0.00006 0.00008 -0.00003 -0.00004 -0.00015 0.00014 0.00000 0.00004 -0.00003 -0.00010 0.00005 -0.00008 0.00013 -0.00014 0.00003 0.00008 0.00005 -0.00008 0.00007 0.00002 0.00006 0.00001 -0.00009 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00003 -0.00002 0.00004 -0.00010 0.00000 0.00012 -0.00003 0.00011 -0.00009 0.00003 -0.00003 0.00001 -0.00003 0.00017 -0.00014 0.00011 -0.00027 0.00054 0.00024 -0.00082 -0.00066 -0.00062 -0.00211 -0.00213 -0.00199 0.00061 0.00068 0.00076 0.00052 0.00059 0.00067 0.00051 0.00058 0.00066 -0.00012 -0.00016 -0.00004 -0.00011 -0.00014 -0.00003 -0.00019 -0.00023 -0.00011 -0.00021 -0.00018 -0.00020 -0.00006 -0.00003 -0.00005 -0.00015 -0.00012 -0.00014 0.00035 0.00038 0.00032 0.00033 0.00036 0.00030 0.00019 0.00022 0.00016 -0.00026 0.00019 -0.00039 0.00006 -0.00041 0.00004 -0.00004 0.00002 -0.00045 -0.00039 0.00047 0.00021 0.00040 0.00015 -0.00067 -0.00034 -0.00042 -0.00008 0.00003 0.00008 -0.00006 0.00001 0.00001 -0.00002 0.00004 -0.00006 -0.00002 0.00021 0.00020 -0.00005 -0.00003 0.00003 0.00010 0.00005 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00016 0.00007 0.00002 0.00007 -0.00002 -0.00013 0.00010 -0.00005 0.00014 0.00015 -0.00018 0.00005 -0.00019 0.00002 -0.00037 0.00006 0.00010 0.00002 0.00013 0.00006 -0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00005 -0.00021 0.00002 0.00022 -0.00004 0.00011 -0.00007 0.00002 -0.00002 -0.00001 -0.00004 0.00008 -0.00004 -0.00012 -0.00060 0.00079 0.00034 -0.00048 -0.00038 -0.00035 -0.00397 -0.00417 -0.00402 0.00059 0.00087 0.00088 0.00060 0.00088 0.00089 0.00052 0.00081 0.00081 0.00010 0.00016 0.00015 0.00011 0.00017 0.00016 0.00010 0.00016 0.00014 -0.00003 -0.00006 -0.00008 0.00004 0.00001 -0.00001 -0.00008 -0.00011 -0.00013 0.00064 0.00083 0.00063 0.00031 0.00049 0.00030 0.00036 0.00055 0.00036 0.00083 0.00139 0.00041 0.00097 0.00064 0.00120 0.00029 0.00039 -0.00021 -0.00011 0.00032 -0.00005 0.00021 -0.00016 -0.00078 -0.00027 -0.00041 0.00009 3.52917 3.54101 3.44088 3.38705 2.64755 2.68598 2.69306 2.63661 2.71406 1.92621 2.86061 1.87198 2.95443 2.97657 2.98438 2.92680 2.08525 2.09029 2.82784 2.07869 2.62167 2.72484 2.06607 2.61700 2.06386 2.05703 1.57264 1.89538 1.91555 2.00229 1.87628 1.82333 1.89192 1.93076 1.93856 1.98821 1.91409 1.88786 1.91154 1.89125 1.86676 1.89165 1.94503 1.79809 1.98694 1.93449 1.89863 1.88464 1.86539 1.93047 1.86090 1.96742 1.95022 1.85448 1.88604 2.00515 1.85525 1.89060 1.96346 2.11727 1.92885 2.23604 1.99121 2.13458 2.15739 1.97855 2.15877 2.14586 1.95348 2.07284 2.25680 3.09304 -0.00363 0.00824 3.13850 0.02906 -2.07641 2.14589 -1.57635 0.62324 2.65622 0.58436 2.73363 -1.51951 2.68118 -1.45274 0.57731 -1.47256 0.67671 2.70675 0.89577 -1.21612 2.97166 -1.27796 2.89334 0.79794 2.88056 0.76867 -1.32673 3.01805 -1.19522 0.85035 -1.10161 0.96831 3.01388 1.00022 3.07014 -1.16747 -1.01742 3.09085 0.94379 3.11511 0.94019 -1.20687 1.08455 -1.09037 3.04576 -1.37923 1.70888 0.76679 -2.42829 2.93330 -0.26177 -0.00167 3.13921 -3.09448 0.04641 0.00819 -3.13456 -3.13269 0.00775 -0.01082 -3.13957 3.13192 0.00316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000017 0.004476 0.001314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.233152e-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 1 2 3 3 4 5 6 7 8 8 9 9 10 10 10 11 11 11 12 12 15 16 16 17 17 18 13 14 15 18 13 13 14 14 10 22 12 24 11 13 14 12 19 20 15 21 16 17 23 18 25 26 1.8675 1.8738 1.8209 1.7923 1.401 1.4214 1.4251 1.3953 1.4362 1.0192 1.5137 0.9906 1.5634 1.5751 1.5792 1.5488 1.1035 1.1061 1.4964 1.1 1.3873 1.4419 1.0933 1.3849 1.0921 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 15 10 12 8 8 8 11 11 13 10 10 10 12 12 19 9 9 9 11 11 15 1 1 1 4 4 5 2 2 2 6 6 7 3 3 12 15 15 17 16 16 18 3 3 17 3 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 22 24 11 13 14 13 14 14 12 19 20 19 20 20 11 15 21 15 21 21 4 5 10 5 10 10 6 7 10 7 10 10 12 16 16 17 23 23 18 25 25 17 26 26 90.1038 108.5877 109.7485 114.7217 107.4989 104.4703 108.4064 110.6185 111.0743 113.9083 109.6605 108.1766 109.5201 108.372 106.9566 108.4048 111.4383 103.0169 113.8419 110.8302 108.7802 107.9831 106.8777 110.6091 106.6217 112.7264 111.7367 106.2548 108.0617 114.8869 106.3 108.3238 112.4954 121.3231 110.5139 128.1029 114.09 122.2963 123.6136 113.3611 123.6895 122.9494 111.9285 118.7605 129.3074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 18 18 15 15 22 22 22 24 24 24 8 8 8 13 13 13 14 14 14 8 8 8 11 11 11 14 14 14 8 8 8 11 11 11 13 13 13 10 10 10 19 19 19 20 20 20 9 9 11 11 21 21 3 3 12 12 15 15 23 23 16 16 25 3 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 15 15 18 18 10 10 10 12 12 12 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 16 17 26 11 13 14 11 15 21 12 19 20 12 19 20 12 19 20 1 4 5 1 4 5 1 4 5 2 6 7 2 6 7 2 6 7 9 15 21 9 15 21 9 15 21 3 16 3 16 3 16 17 23 17 23 18 25 18 25 3 26 3 177.2253 -0.1734 0.4272 179.8035 1.6922 -118.9474 122.9702 -90.0904 35.9481 152.4206 33.4474 156.5753 -87.1119 153.5857 -83.2864 33.0264 -84.4016 38.7263 155.0392 51.3177 -69.6879 170.2551 -73.2281 165.7663 45.7093 165.0383 44.0327 -76.0243 172.9234 -68.4774 48.7264 -63.1199 55.4793 172.6831 57.3133 175.9125 -66.8837 -58.3306 177.0452 54.0391 178.465 53.8408 -69.1653 62.1191 -62.5051 174.4888 -79.0717 97.8317 43.9101 -139.1865 168.029 -15.0676 -0.1124 179.841 -177.2883 2.6652 0.4511 -179.5938 -179.5017 0.4534 -0.5752 -179.8685 179.4693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.0597127999999 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,1,2,4,5,6,7,9,8,3/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26ClClSFFFFOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s8;s10;s9s11;s1s4s5s10;s2s6s7s10;s3s12;s15;s16;s3s17;s11;s11;s12;s8;s16;s9;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.942644 0.000000 6.591703 4.916426 0.000000 2.557805 3.734658 7.187859 0.000000 2.559007 2.829670 5.885861 2.162811 0.000000 5.172699 2.551176 4.795308 4.075027 4.190820 0.000000 4.535550 2.556637 6.496608 2.505863 3.358934 2.173802 0.000000 3.098810 4.026885 5.732923 2.762453 3.585905 2.735672 2.760946 0.000000 4.984923 4.766778 3.879814 5.299564 5.249319 2.967212 4.575582 2.763793 0.000000 2.795110 2.796851 4.963079 2.382951 2.378566 2.383890 2.389553 1.436344 3.057938 0.000000 3.261264 3.227225 3.572420 3.779520 3.007882 2.902154 3.747627 2.431749 2.435918 1.558580 0.000000 4.695794 3.789066 2.759312 5.023318 4.434725 2.694217 4.329869 3.055797 1.424890 2.641480 1.540335 0.000000 1.775800 3.293921 6.012737 1.359761 1.360906 3.739131 2.881082 2.387513 4.483324 1.546948 2.602001 4.009645 0.000000 4.175631 1.782182 5.145752 2.862496 2.912267 1.359472 1.357787 2.392160 3.588781 1.550097 2.551620 3.078831 2.554487 0.000000 5.515025 4.836223 1.694595 6.289471 5.363367 4.113113 5.786060 4.424853 2.378675 3.961863 2.527206 1.516110 5.126359 4.483473 0.000000 5.897024 6.101335 2.569143 7.078273 6.243535 5.244254 6.844143 5.048697 2.873984 4.831734 3.396053 2.573350 5.884344 5.600228 1.354973 0.000000 7.000670 6.975112 2.569060 8.282524 7.199837 6.390017 8.045695 6.419568 4.232752 6.061197 4.546253 3.764236 7.028287 6.745744 2.288965 1.424785 0.000000 7.397899 6.545135 1.712298 8.431288 7.119108 6.296020 7.996875 6.812854 4.710113 6.208731 4.690861 3.900900 7.174630 6.648481 2.424196 2.324285 1.377627 0.000000 3.531671 2.893515 3.272293 4.060633 2.683323 3.401617 4.112744 3.373759 3.374060 2.183554 1.097235 2.169145 2.806664 2.873465 2.734256 3.707660 4.592484 4.475690 0.000000 2.817075 4.242665 3.983019 4.057478 3.382268 3.860463 4.535647 2.638585 2.660938 2.162443 1.098649 2.134744 2.819078 3.485050 2.717907 3.149168 4.327087 4.739772 1.753248 0.000000 5.372434 3.277662 2.771621 5.228636 4.636000 2.103037 4.032734 3.472119 2.038265 2.929548 2.193789 1.092407 4.360892 2.778198 2.120280 3.359687 4.361131 4.208146 2.560376 3.064053 0.000000 2.624384 4.743652 5.926295 3.056821 3.803411 3.628327 3.649237 0.972581 2.946531 1.963931 2.586210 3.329385 2.535950 3.245119 4.490942 4.878821 6.252816 6.804088 3.546239 2.367953 3.989700 0.000000 5.673374 6.575616 3.614172 7.004808 6.438960 5.473706 6.944515 4.799638 2.740463 4.864925 3.593576 2.913346 5.874672 5.809456 2.166682 1.082245 2.219823 3.349148 4.136325 3.108041 3.844827 4.474182 0.000000 4.500885 5.263690 4.335265 5.199799 5.228721 3.650430 4.925541 2.631127 0.972402 3.117653 2.489625 1.963455 4.342204 4.013552 2.681745 2.815569 4.237978 4.937190 3.498601 2.302812 2.837705 2.483073 2.366717 0.000000 7.657618 8.025846 3.611860 9.132776 8.082251 7.394433 9.022859 7.226731 5.043351 6.966023 5.465591 4.742492 7.870034 7.744700 3.318183 2.225307 1.082315 2.170001 5.544273 5.101230 5.395825 6.959006 2.644949 4.923225 0.000000 8.314123 7.266144 2.443363 9.354855 7.913452 7.202997 8.901807 7.852392 5.769480 7.177206 5.665720 4.921316 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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 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 -100.76152 -100.74106 -88.12835 -24.33192 -24.32748 -24.32212 -24.31732 -18.80905 -18.77152 -10.15365 -10.14784 -10.04288 -9.98299 -9.94744 -9.93404 -9.92905 -9.91594 -9.91499 -9.24247 -9.22211 -7.73453 -7.06815 -7.05433 -7.05372 -7.04821 -7.03364 -7.03327 -5.75579 -5.75058 -5.74628 -1.22792 -1.21493 -1.15549 -1.14588 -1.00863 -0.96655 -0.85512 -0.84872 -0.84205 -0.77159 -0.72195 -0.69665 -0.67387 -0.65348 -0.61516 -0.59709 -0.56044 -0.55084 -0.54056 -0.53141 -0.52678 -0.51594 -0.50615 -0.49532 -0.48845 -0.46124 -0.44677 -0.43567 -0.41941 -0.41040 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0 0 0 0 0 0 0 319.0597127999999 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,1,2,4,5,6,7,9,8,3/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26ClClSFFFFOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s8;s10;s9s11;s1s4s5s10;s2s6s7s10;s3s12;s15;s16;s3s17;s11;s11;s12;s8;s16;s9;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.136177 0.000000 5.385651 6.167669 0.000000 2.658227 3.531841 6.814585 0.000000 2.655060 3.057450 5.297421 2.263275 0.000000 5.262455 2.652697 5.647633 4.250151 4.394466 0.000000 4.653424 2.660632 7.057619 2.713167 3.893516 2.256941 0.000000 3.006248 4.116963 5.348417 2.968288 3.688118 2.842057 2.709439 0.000000 4.157382 5.457960 3.542774 5.220988 4.970302 3.776364 4.905485 2.582610 0.000000 2.835408 2.914704 4.781330 2.479706 2.481842 2.437182 2.475232 1.436229 3.004544 0.000000 3.345368 3.361228 3.266567 3.794609 2.818394 2.893565 3.826188 2.526898 2.483986 1.563431 0.000000 4.416406 4.403270 2.896180 5.057792 4.361807 2.998238 4.533518 2.901392 1.513663 2.608765 1.548767 0.000000 1.867542 3.310621 5.429160 1.401021 1.421369 3.831943 3.084421 2.429856 4.165011 1.575117 2.545674 3.905952 0.000000 4.248054 1.873778 5.765793 2.882420 3.178110 1.425088 1.395264 2.385407 4.047307 1.579212 2.584011 3.365746 2.600724 0.000000 5.414782 5.305209 1.820868 6.322715 5.215337 4.180772 5.910159 4.370827 2.487209 3.948725 2.551777 1.496418 5.061741 4.644376 0.000000 6.785156 6.088955 2.647778 7.537038 6.459217 4.765663 6.771871 5.458357 3.469788 5.105390 3.796201 2.593466 6.335643 5.527309 1.387327 0.000000 7.647038 7.162796 2.642765 8.634481 7.303723 6.128785 8.093396 6.716565 4.601534 6.283683 4.839990 3.823824 7.353645 6.797322 2.374185 1.441901 0.000000 7.161773 7.307707 1.792344 8.450163 6.912418 6.618779 8.351831 6.797442 4.723056 6.272868 4.739007 4.024203 7.091265 7.022522 2.557319 2.362300 1.384851 0.000000 4.079107 2.785379 3.393497 4.136254 2.767514 2.946803 4.024450 3.420164 3.445100 2.196088 1.103459 2.181371 2.977434 2.659338 2.763597 3.821004 4.760509 4.681711 0.000000 2.778349 4.131965 2.886826 3.937650 2.675025 3.973834 4.619288 2.994001 2.719699 2.178714 1.106135 2.168440 2.548021 3.489969 2.812492 4.179896 4.989939 4.585626 1.775700 0.000000 5.124376 4.201236 3.807568 5.286031 4.861876 2.276817 4.163838 3.003752 2.061853 2.827925 2.195521 1.100001 4.333069 3.075755 2.123471 2.721504 4.126293 4.640589 2.589950 3.089506 0.000000 3.280224 4.761706 4.750041 3.870499 4.233397 3.196954 3.614720 1.019200 1.636701 2.008660 2.457518 2.352621 3.096559 3.086470 3.750168 4.814716 6.041949 6.133195 3.486794 2.823610 2.592244 0.000000 7.304983 6.127696 3.704671 7.777358 6.931331 4.481970 6.630511 5.546316 3.724317 5.311507 4.219170 2.906359 6.695883 5.482678 2.177351 1.093319 2.240501 3.391306 4.241067 4.813503 2.602819 4.941564 0.000000 4.194895 6.145968 3.113281 5.714035 5.260097 4.694101 5.752732 3.303493 0.990635 3.644413 2.914885 2.070232 4.559287 4.858011 2.538572 3.558485 4.436075 4.335183 3.857658 2.784983 2.860630 2.358788 4.030305 0.000000 8.730912 7.979197 3.696606 9.648730 8.329124 6.883634 8.948302 7.677207 5.539823 7.271678 5.861949 4.792405 8.392769 7.669543 3.400645 2.240285 1.092144 2.180788 5.725568 6.067413 4.946421 6.995526 2.652966 5.400852 0.000000 7.841062 8.179407 2.504968 9.269153 7.604321 7.660765 9.338745 7.757405 5.688433 7.198528 5.650616 5.055167 7.888169 7.997913 3.616738 3.419584 2.238882 1.088531 5.552703 5.367299 5.716859 7.094062 4.407449 5.198438 2.669462 0.000000 0.4661767 0.1993953 0.1732925 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= 218 218 218 218 218 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9316 NPrTT= 46152 LenC2= 7908 LenP2D= 24582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.28D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2213.98804008299 -2212.72262312831 1.265416954677 -2214.25030384389 -1.527680715577 -2214.38502092186 -0.134717077977 -2214.42500466951 -0.039983747646 -2214.43811834265 -0.013113673142 -2214.43929165024 -0.001173307592 -2214.43963107340 -0.000339423156 -2214.43967484318 -0.000043769778 -2214.43969104263 -0.000016199458 -2214.43969501364 -0.000003971010 -2214.43965696573 0.000038047915 -2214.43965748955 -0.000000523824 -2214.43965740250 0.000000087056 -2214.43965757915 -0.000000176657 -2214.43965758233 -0.000000003171 -2214.43965758277 -0.000000000446 -2214.43965758276 0.000000000009 -2214.43965758283 -0.000000000067 -2214.43965758 19 2.208655863740e+03 -9.152133701095e+03 2.775219543665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063907. IVT= 166882 IEndB= 166882 NGot= 4160749568 MDV= 3865082482 LenX= 3865082482 LenY= 3865033641 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17993844e+00 1.58712849e+00 3.08590543e-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 17 17 16 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009903475 0.036521361 -0.011868293 -0.006782925 -0.010241107 0.034836667 0.005668166 -0.037676920 0.044168405 0.039260234 -0.002394290 -0.015749888 -0.004075666 0.003714720 0.048890573 -0.020218702 -0.026331907 -0.022891979 0.039540927 -0.011334178 -0.011563402 0.014419557 -0.019679685 -0.012131714 0.001045604 -0.020562639 -0.021831966 -0.026432582 0.006572281 -0.006331066 0.007585287 0.004413802 0.015347518 -0.011484235 0.004866831 0.008657153 -0.014654815 -0.026078187 -0.001497314 0.000492719 0.025493203 -0.005105722 0.055959912 -0.001819246 -0.020921723 -0.013457675 0.017563809 -0.009356843 -0.010294795 0.006596783 -0.001050957 -0.037079509 0.014280923 0.006850368 -0.001665188 -0.000720151 0.005574444 -0.000205937 0.007237596 -0.001435681 0.002334508 -0.004091400 -0.002162585 -0.002862521 0.016459549 -0.007421715 0.000777326 0.001593838 -0.005978345 0.001070499 0.012928520 -0.008244599 -0.005180946 0.003404509 -0.001708883 -0.003855766 -0.000718016 0.002927545 0.055959912 0.017997570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2214.50338849767 -2214.50340969966 -0.000021201985 -2214.50340771987 0.000001979786 -2214.50341025480 -0.000002534926 -2214.50341028160 -0.000000026806 -2214.50341030458 -0.000000022981 -2214.50341030476 -0.000000000180 -2214.50341030482 -0.000000000061 -2214.50341030482 0.000000000003 -2214.50341030 9 2.206979034689e+03 -9.055181702682e+03 2.728184722235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063907. IVT= 166882 IEndB= 166882 NGot= 4160749568 MDV= 3865082482 LenX= 3865082482 LenY= 3865033641 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= 24310 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 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 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-0.02438 0.42452 -0.22833 -0.13389 0.00063 -0.08070 -0.03777 -0.00722 -0.20821 -0.02981 -0.05844 0.04855 -0.19597 -0.19918 0.30627 0.48627 0.25555 0.50967 0.94083 -2.25872 0.87545 0.13279 2.50794 2.14875 -0.38887 -0.67024 0.75424 1.92454 0.00802 0.20256 0.04544 0.00884 0.02483 0.00166 0.02728 -0.03300 0.01093 -0.25752 0.00089 -0.00991 0.00510 0.00980 -0.00997 0.00146 -0.15807 -0.00714 0.00009 -0.01955 0.01103 0.01183 -0.04857 -0.04557 0.04714 -0.03361 -0.06459 0.01397 0.00003 -0.00179 -0.00163 0.00015 -0.00155 -0.00298 -0.03246 -0.00152 0.00021 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74387 1.22397 0.97484 1.01078 1.09981 0.89353 1.80264 1.78157 1.80255 0.22721 0.22925 0.22708 0.92283 0.65061 0.92343 0.96337 0.53345 0.93742 0.74387 1.22396 0.97497 1.01049 1.10182 0.89324 1.80281 1.79911 1.78479 0.22711 0.22751 0.22878 0.92587 0.87784 0.69342 0.96265 0.89046 0.59096 0.74106 1.22732 0.97815 1.00700 1.09013 0.86828 1.79331 1.80049 1.80163 0.21086 0.21007 0.21019 0.64292 0.73181 0.74222 0.40083 0.62502 0.68496 1.13104 0.86121 1.03363 0.90911 1.10992 1.38669 1.40928 0.31362 0.45761 0.48581 1.13104 0.86123 1.03097 0.91382 1.39900 1.40749 1.09798 0.48977 0.47408 0.31645 1.13103 0.86124 1.02994 0.91334 1.26069 1.32981 1.31584 0.42050 0.44353 0.43350 1.13104 0.86120 1.03419 0.90926 1.15837 1.40545 1.34186 0.34305 0.47330 0.43318 1.13231 0.85943 0.94156 0.92924 1.19577 1.27393 0.98105 0.38644 0.46152 0.25235 1.13233 0.85952 0.93934 0.92052 1.25046 1.03100 1.15912 0.49035 0.26834 0.42889 1.17447 0.81392 0.73990 0.48910 0.90029 0.82546 0.78062 0.02261 0.00479 -0.01282 1.17424 0.81413 0.71833 0.67661 0.82460 0.95150 0.90531 0.02565 0.25848 0.16028 1.17444 0.81389 0.73441 0.66295 0.88731 0.86836 0.79110 0.06461 0.15139 0.07011 1.17495 0.81359 0.77632 0.66589 0.74917 0.81444 0.72579 0.09746 0.11047 0.09903 1.17495 0.81365 0.78384 0.57987 0.67463 0.87574 0.73905 0.08363 0.10332 0.12179 1.17441 0.81397 0.74454 0.53825 0.92107 0.82454 0.83202 -0.05247 0.09684 0.12088 1.17440 0.81410 0.75452 0.54410 0.88980 0.88369 0.83818 0.05334 0.16449 0.19697 1.17441 0.81423 0.75982 0.45292 0.92909 0.85966 0.82247 0.11870 0.06557 0.12328 1.17446 0.81417 0.75964 0.63890 0.82829 0.88758 0.87248 0.10611 0.16958 0.24745 0.50420 0.21061 0.50705 0.23526 0.51077 0.17954 0.44463 0.16356 0.50966 0.22459 0.47659 0.15335 0.50964 0.23577 0.50574 0.22126 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 Cl Cl S F F F F O O C C C C C C C C C H H H H H H H H 0.051772 0.040333 0.233756 -0.097931 -0.121838 -0.139420 -0.090902 -0.413601 -0.479862 0.261650 -0.509130 -0.218573 -0.027110 0.049511 -0.014059 -0.313599 -0.120138 -0.498647 0.285193 0.257681 0.309693 0.391815 0.265752 0.370065 0.254588 0.273002 0.00000 -2.87145161e+00 5.74283416e-01 2.34507910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2985 1.4597 0.5961 7.4669 -119.9177 -122.4976 -129.9852 -1.0501 1.0738 -0.6837 4.2158 1.6359 -5.8517 -1.0501 1.0738 -0.6837 -160.2252 -72.9729 -37.1991 -24.7295 -28.6194 3.1311 -16.3340 -29.8493 -20.1457 -15.5957 -4696.4083 -1736.0659 -890.6658 190.1756 -158.2310 217.0458 -43.7893 -80.5156 -34.9515 -1135.9530 -1029.7365 -414.7370 60.8421 -23.2055 55.9793 0 -2214.5034103 5.633E-9 2.805E-5 3.1343434,1.2162651,-4.3506086,-0.7807125,0.7983435,-0.5083007 C01 [X(C9H8Cl2F4O2S1)] -2.8714516 0.5742834 0.2345079 @ 0.000006709 -0.000030744 0.000008504 0.000000134 -0.000008668 -0.000014044 0.000024404 -0.000025287 0.000039579 0.000054709 -0.000024289 -0.000002625 0.000010112 -0.000014290 -0.000000371 -0.000029217 -0.000020790 -0.000030497 -0.000031175 -0.000010922 0.000003476 0.000029137 -0.000015021 -0.000032660 0.000059901 -0.000014593 0.000062680 -0.000006140 -0.000027630 0.000049783 0.000031070 -0.000002794 0.000038546 -0.000034212 0.000054399 -0.000042704 -0.000083529 0.000033794 0.000018376 0.000056563 0.000027144 0.000002975 -0.000044924 -0.000025066 -0.000065552 0.000042338 0.000005314 0.000013077 -0.000007616 0.000010280 0.000024594 0.000005612 0.000045272 -0.000010014 0.000000673 -0.000004074 -0.000004378 -0.000000183 0.000001588 -0.000008973 0.000000253 -0.000000022 -0.000001437 -0.000033978 0.000030916 -0.000026833 -0.000019932 0.000010415 -0.000002206 -0.000018376 0.000005117 -0.000011576 -0.000000797 0.000001304 0.000001646 -0.000011537 -0.000001354 -0.000009366 319.0597127999999 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,1,2,4,5,6,7,9,8,3/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26ClClSFFFFOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s8;s10;s9s11;s1s4s5s10;s2s6s7s10;s3s12;s15;s16;s3s17;s11;s11;s12;s8;s16;s9;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000036968 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H8Cl2F4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.0597127999999 0 1 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,1,2,4,5,6,7,9,8,3/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26ClClSFFFFOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s8;s10;s9s11;s1s4s5s10;s2s6s7s10;s3s12;s15;s16;s3s17;s11;s11;s12;s8;s16;s9;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21626.inp" -scrdir="/scratch/" chk=000036968-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 000036968 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 35 35 32 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 3 3 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000306 0.000069 0.086263 0.032897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.133498e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1905.5146216551 220 500 220 82 82 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 26 26 26 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 0 319.0597127999999 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,1,2,4,5,6,7,9,8,3/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26ClClSFFFFOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s8;s10;s9s11;s1s4s5s10;s2s6s7s10;s3s12;s15;s16;s3s17;s11;s11;s12;s8;s16;s9;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.136177 0.000000 5.385651 6.167669 0.000000 2.658226 3.531842 6.814585 0.000000 2.655060 3.057450 5.297420 2.263275 0.000000 5.262454 2.652696 5.647633 4.250151 4.394465 0.000000 4.653423 2.660632 7.057618 2.713167 3.893515 2.256940 0.000000 3.006248 4.116963 5.348417 2.968289 3.688118 2.842057 2.709439 0.000000 4.157382 5.457959 3.542774 5.220988 4.970301 3.776364 4.905485 2.582610 0.000000 2.835408 2.914703 4.781330 2.479706 2.481842 2.437182 2.475231 1.436229 3.004544 0.000000 3.345367 3.361228 3.266567 3.794610 2.818394 2.893565 3.826187 2.526898 2.483986 1.563431 0.000000 4.416406 4.403269 2.896180 5.057793 4.361807 2.998238 4.533518 2.901392 1.513663 2.608765 1.548767 0.000000 1.867542 3.310621 5.429160 1.401021 1.421368 3.831942 3.084420 2.429856 4.165012 1.575117 2.545675 3.905952 0.000000 4.248053 1.873779 5.765792 2.882421 3.178109 1.425088 1.395264 2.385407 4.047306 1.579212 2.584010 3.365745 2.600724 0.000000 5.414783 5.305209 1.820868 6.322716 5.215337 4.180772 5.910158 4.370827 2.487209 3.948726 2.551778 1.496419 5.061742 4.644376 0.000000 6.785156 6.088954 2.647778 7.537038 6.459217 4.765664 6.771871 5.458357 3.469789 5.105391 3.796201 2.593466 6.335643 5.527309 1.387326 0.000000 7.647038 7.162796 2.642765 8.634481 7.303723 6.128786 8.093396 6.716565 4.601535 6.283684 4.839991 3.823825 7.353646 6.797322 2.374186 1.441901 0.000000 7.161773 7.307707 1.792345 8.450164 6.912418 6.618779 8.351830 6.797442 4.723057 6.272869 4.739007 4.024203 7.091266 7.022522 2.557319 2.362300 1.384850 0.000000 4.079107 2.785378 3.393497 4.136254 2.767513 2.946802 4.024449 3.420164 3.445100 2.196088 1.103459 2.181372 2.977434 2.659338 2.763598 3.821004 4.760510 4.681712 0.000000 2.778349 4.131965 2.886826 3.937650 2.675024 3.973834 4.619288 2.994001 2.719700 2.178714 1.106136 2.168441 2.548021 3.489969 2.812493 4.179896 4.989940 4.585626 1.775701 0.000000 5.124377 4.201236 3.807568 5.286032 4.861876 2.276817 4.163837 3.003752 2.061853 2.827926 2.195521 1.100001 4.333070 3.075755 2.123472 2.721503 4.126293 4.640590 2.589951 3.089507 0.000000 3.280224 4.761706 4.750041 3.870500 4.233397 3.196955 3.614720 1.019200 1.636700 2.008661 2.457518 2.352621 3.096560 3.086470 3.750168 4.814716 6.041949 6.133195 3.486795 2.823610 2.592245 0.000000 7.304983 6.127695 3.704670 7.777358 6.931330 4.481970 6.630510 5.546315 3.724317 5.311506 4.219170 2.906358 6.695883 5.482677 2.177350 1.093318 2.240501 3.391306 4.241067 4.813503 2.602818 4.941563 0.000000 4.194896 6.145967 3.113282 5.714035 5.260097 4.694101 5.752732 3.303493 0.990636 3.644414 2.914885 2.070232 4.559287 4.858011 2.538572 3.558485 4.436075 4.335184 3.857659 2.784983 2.860631 2.358788 4.030304 0.000000 8.730912 7.979196 3.696606 9.648731 8.329124 6.883634 8.948301 7.677207 5.539823 7.271678 5.861949 4.792405 8.392770 7.669542 3.400645 2.240285 1.092144 2.180788 5.725568 6.067413 4.946421 6.995526 2.652966 5.400852 0.000000 7.841062 8.179407 2.504969 9.269153 7.604321 7.660766 9.338745 7.757405 5.688434 7.198529 5.650616 5.055168 7.888170 7.997913 3.616739 3.419584 2.238883 1.088531 5.552704 5.367299 5.716860 7.094062 4.407449 5.198439 2.669462 0.000000 C9H8Cl2F4O2S 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 0 319.0597127999999 AuxInfo=1/0/N:17,16,18,11,12,15,10,13,14,1,2,4,5,6,7,9,8,3/E:(8,9)(10,11)(12,13,14,15)/CRV:1.3,2.3,3.3,6.3/rA:26ClClSFFFFOOCCCCCC3C3C3C3HHHHHHHH/rB:;;;;;;;;s8;s10;s9s11;s1s4s5s10;s2s6s7s10;s3s12;s15;s16;s3s17;s11;s11;s12;s8;s16;s9;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4661768 0.1993953 0.1732925 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= 9316 NPrTT= 46152 LenC2= 7908 LenP2D= 24582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.28D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2214.07165713972 -2213.19393687192 0.877720267804 -2214.36687763164 -1.172940759724 -2214.42329546197 -0.056417830327 -2214.49429451946 -0.070999057488 -2214.50181281963 -0.007518300171 -2214.50303819119 -0.001225371556 -2214.50325988369 -0.000221692508 -2214.50329298145 -0.000033097760 -2214.50329739037 -0.000004408921 -2214.50327522847 0.000022161903 -2214.50327555756 -0.000000329092 -2214.50327560424 -0.000000046680 -2214.50327588666 -0.000000282414 -2214.50327591489 -0.000000028229 -2214.50327591761 -0.000000002727 -2214.50327591766 -0.000000000046 -2214.50327591768 -0.000000000021 -2214.50327592 18 2.206979812791e+03 -9.055183515390e+03 2.728185805026e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063823. IVT= 166798 IEndB= 166798 NGot= 939524096 MDV= 643857094 LenX= 643857094 LenY= 643808253 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= 24310 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905089. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.40D-14 1.23D-09 XBig12= 2.27D+02 9.20D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.40D-14 1.23D-09 XBig12= 7.96D+01 1.72D+00. 78 vectors produced by pass 2 Test12= 1.40D-14 1.23D-09 XBig12= 5.94D-01 8.23D-02. 78 vectors produced by pass 3 Test12= 1.40D-14 1.23D-09 XBig12= 9.96D-04 2.84D-03. 72 vectors produced by pass 4 Test12= 1.40D-14 1.23D-09 XBig12= 3.88D-07 4.73D-05. 13 vectors produced by pass 5 Test12= 1.40D-14 1.23D-09 XBig12= 4.01D-11 5.33D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.23D-09 XBig12= 7.56D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.755 -4.106 132.059 -10.451 -2.895 113.142 267.630 -10.032 258.394 -30.135 -17.991 228.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1690.300S Thu May 4 18:22:12 2017 -100.73128 -100.73099 -88.14837 -24.31737 -24.31719 -24.31701 -24.31483 -18.81278 -18.78178 -10.14163 -10.14129 -10.04076 -10.00721 -9.96783 -9.96040 -9.95148 -9.94283 -9.94073 -9.21030 -9.20991 -7.74996 -7.03659 -7.03629 -7.02211 -7.02189 -7.02185 -7.02132 -5.77177 -5.76695 -5.76179 -1.18298 -1.17819 -1.12572 -1.12298 -0.98470 -0.96053 -0.83667 -0.81266 -0.80378 -0.76389 -0.72408 -0.70323 -0.67825 -0.63947 -0.61875 -0.57780 -0.54735 -0.53791 -0.53026 -0.52067 -0.51717 -0.50500 -0.49761 -0.47826 -0.46806 -0.46013 -0.45026 -0.42818 -0.41527 -0.39981 -0.38962 -0.38721 -0.38566 -0.38296 -0.37879 -0.37145 -0.36759 -0.36301 -0.36028 -0.35236 -0.34748 -0.33988 -0.33213 -0.30535 -0.29929 -0.29674 -0.29652 -0.29534 -0.27268 -0.25831 -0.25547 -0.24133 -0.08907 -0.07309 -0.07008 -0.03175 -0.01794 -0.00120 0.00190 0.01090 0.02824 0.03822 0.03994 0.07375 0.08294 0.09356 0.09726 0.11497 0.11923 0.13019 0.13586 0.14245 0.14567 0.17769 0.18806 0.20632 0.21493 0.22592 0.24209 0.25869 0.26073 0.26254 0.26705 0.27525 0.28753 0.30606 0.32037 0.32139 0.32771 0.34509 0.35720 0.36168 0.37326 0.37995 0.38897 0.40276 0.40475 0.41079 0.42552 0.44151 0.45636 0.46431 0.49381 0.51299 0.53375 0.54408 0.56722 0.57548 0.57822 0.58250 0.59026 0.63092 0.63621 0.65789 0.68294 0.68755 0.70267 0.70470 0.71394 0.72996 0.76989 0.80113 0.81082 0.81922 0.83302 0.84781 0.85430 0.86297 0.87090 0.87961 0.89915 0.90918 0.92301 0.94210 0.96794 0.99238 1.00898 1.01679 1.02507 1.06372 1.07934 1.09100 1.09383 1.09712 1.11897 1.12225 1.15268 1.18631 1.19233 1.20027 1.27324 1.29079 1.34976 1.41473 1.63698 1.73198 1.82059 1.86672 1.98242 2.01550 5.07288 5.09334 5.22832 5.86822 5.87034 5.88222 5.88808 5.89579 5.90595 7.41906 8.64057 8.73336 22.26990 22.34121 22.39892 22.44028 22.51972 22.56311 22.60138 22.65037 22.70854 41.46134 41.54728 52.90742 52.92906 52.97239 52.98933 191.68154 217.52504 217.62459 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 Cl Cl S F F F F O O C C C C C C C C C H H H H H H H H 0.051807 0.040445 0.233686 -0.097885 -0.121851 -0.139435 -0.090911 -0.413748 -0.479861 0.262462 -0.509176 -0.218809 -0.027395 0.049164 -0.013700 -0.313784 -0.120155 -0.498662 0.285132 0.257685 0.309768 0.391808 0.265787 0.370049 0.254584 0.272997 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 Cl Cl S F F F F O O C C C C C C C C C 0.051807 0.040445 0.233686 -0.097885 -0.121851 -0.139435 -0.090911 -0.021940 -0.109812 0.262462 0.033640 0.090959 -0.027395 0.049164 -0.013700 -0.047997 0.134430 -0.225666 0.00000 2.91181262e+00 2.08676257e-01 -3.28292939e-01 1.63755468e+02 -4.10598766e+00 1.32059272e+02 -1.04511410e+01 -2.89484411e+00 1.13141963e+02 -10.5233 -7.9184 -0.0023 -0.0020 -0.0014 5.8247 14.8324 36.4299 40.7781 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6283 36.4141 40.7439 46.7756 65.0601 84.1258 136.2823 150.2348 173.5063 195.9526 219.9512 245.0679 263.6185 268.0356 283.8222 290.8589 301.9654 315.9973 339.9919 371.5708 373.3336 378.1178 393.6411 453.4255 500.3957 507.8344 532.2552 555.8080 576.5916 604.0608 625.7531 668.2575 708.4358 711.6996 743.8169 774.5003 809.3455 832.5844 843.7532 848.1040 905.0126 918.9645 944.7681 986.4215 1009.8190 1025.7320 1041.2078 1055.3391 1082.2733 1095.9911 1117.3148 1126.9211 1152.6412 1211.4220 1217.8118 1273.1918 1288.1710 1333.0528 1353.4235 1392.0399 1440.4967 1470.9255 1476.8636 1559.0574 3013.1396 3037.4329 3081.1248 3104.3976 3171.6157 3190.9627 3240.3147 3567.5724 7.0922 7.5856 15.4248 14.6291 7.5937 9.4074 14.6552 7.6396 11.0140 14.4666 6.7013 7.1234 8.8005 11.0828 1.7040 11.8067 3.2227 3.0989 11.0545 8.6495 22.2200 13.9474 9.2477 5.9726 3.2938 5.1253 9.2813 6.0420 6.1582 6.3074 4.9335 6.4285 5.2993 1.1942 3.0247 2.6709 2.5203 4.6105 1.8727 2.1166 3.1924 1.4388 7.1017 8.8419 3.6739 7.4687 1.8123 4.2909 1.5797 2.7387 4.1444 4.6152 2.0325 1.9980 1.3978 1.3828 1.3239 1.4534 1.3488 1.4790 1.0870 1.8447 2.3194 6.0471 1.0627 1.0702 1.0976 1.0882 1.0917 1.0967 1.1007 1.0667 0.0008 0.0059 0.0151 0.0189 0.0189 0.0392 0.1604 0.1016 0.1954 0.3273 0.1910 0.2521 0.3603 0.4691 0.0809 0.5885 0.1731 0.1823 0.7529 0.7036 1.8247 1.1749 0.8443 0.7235 0.4859 0.7788 1.5492 1.0997 1.2063 1.3560 1.1382 1.6914 1.5670 0.3564 0.9860 0.9440 0.9727 1.8830 0.7855 0.8970 1.5405 0.7159 3.7348 5.0690 2.2073 4.6298 1.1576 2.8157 1.0902 1.9383 3.0483 3.4532 1.5910 1.7276 1.2214 1.3207 1.2944 1.5217 1.4557 1.6886 1.3289 2.3516 2.9806 8.6600 5.6846 5.8174 6.1393 6.1787 6.4699 6.5791 6.8090 7.9992 0.9860 0.7161 0.0924 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