Gaussian 09 GINC-KIMIK2027 CBGUSER 000057975 EM64L-G09RevD.01 23-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 143.11570319999998 0 1 AuxInfo=1/0/N:9,6,7,5,8,2,3,4,1/CRV:5.3,8.1/rA:18SFOO1CCCC3CHHHHHHHHH/rB:;;;s3;s5;s2s6;s1s4s5;s1;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15762.inp" -scrdir="/scratch/" chk=000057975.chk nprocshared=4 mem=7GB #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 000057975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 19 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 8 9 7 5 15 8 6 8 10 7 11 12 13 14 16 17 18 1.7683 1.806 1.3611 1.421 0.9726 1.2256 1.5295 1.5213 1.0953 1.5225 1.0966 1.0979 1.0933 1.0936 1.0934 1.0931 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 3 3 3 6 6 8 5 5 5 7 7 11 2 2 2 6 6 13 1 1 4 1 1 1 16 16 17 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 15 6 8 10 8 10 10 7 11 12 11 12 12 6 13 14 13 14 14 4 5 5 16 17 18 17 18 18 100.5016 108.0056 108.7862 108.5275 106.404 112.8633 110.2633 109.7692 114.0208 110.2389 109.737 109.1656 107.8322 105.47 108.3787 107.607 108.0641 112.0554 111.4265 109.1538 122.4317 114.1839 123.3677 110.3699 109.3645 110.4924 108.651 109.36 108.5588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 15 15 15 3 3 3 8 8 8 10 10 10 3 3 6 6 10 10 5 5 5 11 11 11 12 12 12 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 9 9 9 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 4 5 16 17 18 6 8 10 7 11 12 7 11 12 7 11 12 1 4 1 4 1 4 2 13 14 2 13 14 2 13 14 -28.5656 149.9967 -57.3895 -176.8673 63.693 -56.4888 66.6608 -175.2713 -56.0502 -179.2386 65.0199 -176.5603 60.2512 -55.4903 60.2811 -62.9073 -178.6488 148.1215 -33.3315 -91.2206 87.3264 32.212 -149.2409 178.6374 60.0486 -62.5866 -57.593 -176.1818 61.183 56.514 -62.0748 175.29 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 2926 NPrTT= 14411 LenC2= 2739 LenP2D= 9401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.16D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00108 0.00347 0.00362 0.00839 0.02132 0.03760 0.03828 0.04889 0.05176 0.05335 0.05933 0.06422 0.08066 0.08367 0.10189 0.10273 0.11347 0.13902 0.14954 0.15350 0.16031 0.16473 0.17153 0.17682 0.19172 0.20066 0.22119 0.22876 0.24708 0.25711 0.26864 0.29120 0.30521 0.30951 0.32439 0.33918 0.34009 0.34246 0.34392 0.34437 0.34570 0.34792 0.35503 0.40473 0.43524 0.52776 0.76110 RFO step: Lambda=-3.51109483D-09. 1 2 3 0.00231108 0.00000559 0.00000000 0.00000522 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.46920 3.56161 2.76998 2.75726 1.88340 2.37408 2.93279 2.90955 2.09495 2.88979 2.08972 2.08845 2.08312 2.09114 2.07632 2.07638 2.08305 1.74238 1.88454 1.92756 1.91330 1.87301 1.94185 1.91183 1.89471 1.92152 1.91979 1.91101 1.91202 1.91302 1.88613 1.89056 1.87685 1.86275 1.94819 1.95468 1.92670 2.16636 2.00213 2.11469 1.89212 1.88838 1.87457 1.94014 1.93328 1.93309 -0.01264 3.12751 -2.07019 2.10711 0.01961 -1.91435 0.23131 2.28586 -1.00727 -3.11595 1.09704 -3.13620 1.03831 -1.03189 1.05205 -1.05663 -3.12683 2.95086 -0.19212 -1.19516 1.94505 0.90990 -2.23308 3.13472 1.07161 -1.09883 -1.03513 -3.09824 1.01451 1.03162 -1.03149 3.08125 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00003 -0.00002 -0.00001 0.00017 -0.00003 -0.00016 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00041 -0.00002 -0.00052 -0.00057 0.00011 0.00058 0.00001 0.00000 0.00000 0.00007 -0.00004 -0.00005 -0.00002 -0.00003 -0.00003 0.00000 0.00004 0.00003 0.00006 -0.00010 0.00004 0.00007 -0.00002 0.00000 -0.00002 0.00002 -0.00004 -0.00055 -0.00112 0.00038 0.00037 0.00044 0.00696 0.00651 0.00690 -0.00010 -0.00020 -0.00014 0.00002 -0.00008 -0.00002 -0.00042 -0.00052 -0.00046 -0.00402 -0.00457 -0.00389 -0.00444 -0.00372 -0.00427 -0.00064 -0.00060 -0.00067 -0.00058 -0.00054 -0.00061 -0.00063 -0.00058 -0.00066 0.00003 -0.00005 -0.00007 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00005 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00004 -0.00003 -0.00002 0.00005 0.00000 -0.00002 0.00006 -0.00001 0.00000 -0.00003 -0.00004 -0.00008 -0.00039 -0.00037 -0.00036 0.00023 0.00019 0.00022 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00018 -0.00022 -0.00020 -0.00024 -0.00018 -0.00022 0.00012 0.00008 0.00015 0.00011 0.00007 0.00015 0.00011 0.00007 0.00015 0.00003 -0.00006 -0.00002 0.00007 -0.00001 0.00000 0.00017 -0.00005 -0.00015 0.00003 -0.00001 0.00005 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00005 0.00041 -0.00001 -0.00054 -0.00060 0.00014 0.00061 0.00003 0.00001 -0.00001 0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00012 0.00009 0.00007 -0.00004 0.00005 -0.00003 0.00001 -0.00007 -0.00059 -0.00120 -0.00001 0.00000 0.00007 0.00719 0.00670 0.00712 -0.00011 -0.00018 -0.00014 0.00003 -0.00005 0.00000 -0.00045 -0.00052 -0.00047 -0.00420 -0.00479 -0.00409 -0.00468 -0.00389 -0.00448 -0.00053 -0.00052 -0.00052 -0.00047 -0.00047 -0.00047 -0.00051 -0.00051 -0.00051 3.46924 3.56154 2.76997 2.75733 1.88339 2.37409 2.93296 2.90949 2.09480 2.88981 2.08971 2.08850 2.08314 2.09114 2.07633 2.07638 2.08307 1.74240 1.88450 1.92797 1.91329 1.87247 1.94125 1.91197 1.89532 1.92155 1.91980 1.91101 1.91206 1.91298 1.88609 1.89056 1.87686 1.86275 1.94818 1.95470 1.92670 2.16639 2.00201 2.11478 1.89220 1.88834 1.87462 1.94012 1.93330 1.93302 -0.01324 3.12631 -2.07020 2.10711 0.01968 -1.90716 0.23801 2.29298 -1.00738 -3.11613 1.09690 -3.13617 1.03827 -1.03189 1.05160 -1.05715 -3.12730 2.94666 -0.19692 -1.19924 1.94037 0.90601 -2.23757 3.13420 1.07109 -1.09935 -1.03560 -3.09871 1.01404 1.03110 -1.03201 3.08074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.007047 0.002312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.410729e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 8 9 7 5 15 8 6 8 10 7 11 12 13 14 16 17 18 1.8358 1.8847 1.4658 1.4591 0.9967 1.2563 1.552 1.5397 1.1086 1.5292 1.1058 1.1052 1.1023 1.1066 1.0987 1.0988 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 3 3 3 6 6 8 5 5 5 7 7 11 2 2 2 6 6 13 1 1 4 1 1 1 16 16 17 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 15 6 8 10 8 10 10 7 11 12 11 12 12 6 13 14 13 14 14 4 5 5 16 17 18 17 18 18 99.8312 107.9765 110.4408 109.6241 107.3156 111.2597 109.5399 108.5589 110.095 109.9959 109.4931 109.5505 109.6077 108.067 108.3212 107.5356 106.728 111.6228 111.9948 110.392 124.1233 114.7136 121.163 108.4107 108.196 107.4052 111.162 110.769 110.7577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 15 15 15 3 3 3 8 8 8 10 10 10 3 3 6 6 10 10 5 5 5 11 11 11 12 12 1 1 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 9 9 9 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 4 5 16 17 18 6 8 10 7 11 12 7 11 12 7 11 12 1 4 1 4 1 4 2 13 14 2 13 14 2 13 -0.7245 179.1933 -118.613 120.7283 1.1233 -109.684 13.253 130.9702 -57.7124 -178.5306 62.8557 -179.6908 59.491 -59.1227 60.2778 -60.5404 -179.1541 169.0716 -11.0079 -68.4774 111.4431 52.1332 -127.9463 179.6064 61.3988 -62.9583 -59.3083 -177.516 58.127 59.1073 -59.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 143.11570319999998 AuxInfo=1/0/N:9,6,7,5,8,2,3,4,1/CRV:5.3,8.1/rA:18SFOO1CCCC3CHHHHHHHHH/rB:;;;s3;s5;s2s6;s1s4s5;s1;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.773205 0.000000 3.922254 4.138082 0.000000 2.636949 5.503654 2.750507 0.000000 2.765018 3.722245 1.421048 2.422364 0.000000 3.570815 2.340376 2.399725 3.268340 1.529510 0.000000 4.905324 1.361124 2.906896 4.625555 2.559917 1.522478 0.000000 1.768252 4.880974 2.389103 1.225648 1.521347 2.542060 3.911561 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74103 1.22737 0.97724 1.00832 1.07996 0.82377 1.79774 1.80133 1.79847 0.21060 0.21012 0.21058 0.69603 0.74015 0.70432 0.51873 0.64189 0.56763 1.13091 0.86144 1.01809 0.91480 1.32435 1.28404 1.34149 0.44722 0.41915 0.45308 1.13228 0.85953 0.94325 0.90229 1.32338 1.07308 1.07367 0.50894 0.32612 0.27002 1.13251 0.85916 0.97818 0.84272 1.26163 1.06242 1.06108 0.38271 0.31517 0.24183 1.17436 0.81406 0.74482 0.54202 0.86753 0.75803 0.96144 0.01751 0.01120 0.23506 1.17424 0.81419 0.73098 0.60519 0.86238 0.91702 0.91685 0.05109 0.21267 0.18145 1.17437 0.81417 0.76317 0.54437 0.83642 0.84894 0.90471 0.06958 0.10070 0.12792 1.17458 0.81380 0.79146 0.49259 0.90584 0.78605 0.81293 0.12450 0.18133 0.10125 1.17417 0.81438 0.72620 0.81354 0.90838 0.95226 0.88506 0.19935 0.23077 0.15735 0.51742 0.21946 0.51274 0.24260 0.51360 0.25517 0.51973 0.27290 0.52198 0.28659 0.49233 0.15771 0.50827 0.21524 0.50691 0.22900 0.50657 0.19972 -1.2149 -1.7283 0.0345 2.1129 -61.7187 -65.2101 -61.2348 9.7464 -2.2524 1.2962 1.0025 -2.4889 1.4864 9.7464 -2.2524 1.2962 0.5721 10.4463 18.1214 7.8137 6.0844 0.7936 27.8542 6.9894 13.8750 12.1673 -1749.0406 -433.3539 -212.3067 58.3736 -73.9400 -47.2623 4.6716 -33.6627 -17.1378 -360.5311 -339.8401 -106.0659 5.1921 -2.2302 -18.5499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.11570319999998 AuxInfo=1/0/N:9,6,7,5,8,2,3,4,1/CRV:5.3,8.1/rA:18SFOO1CCCC3CHHHHHHHHH/rB:;;;s3;s5;s2s6;s1s4s5;s1;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.579005 0.000000 4.122516 4.262496 0.000000 2.745213 5.822363 2.706529 0.000000 2.846803 3.805681 1.459080 2.439423 0.000000 3.367454 2.428232 2.473696 3.458431 1.551964 0.000000 4.735602 1.465812 2.919977 4.752460 2.525447 1.529210 0.000000 1.835823 4.979965 2.451213 1.256311 1.539665 2.551864 3.897334 0.000000 1.884722 7.190899 5.275395 2.976765 4.294939 4.916817 6.388567 2.846750 0.000000 2.968130 4.112876 2.078649 3.180340 1.108602 2.188261 2.767602 2.164739 4.594033 0.000000 2.942301 2.666776 3.426621 3.876033 2.192074 1.105832 2.166361 2.795862 4.603369 2.529349 0.000000 3.760349 2.665737 2.749797 3.370953 2.185099 1.105163 2.166596 2.784867 4.999003 3.099142 1.789492 0.000000 5.394684 2.082653 2.603171 4.854342 2.799748 2.189974 1.102339 4.225617 6.923478 3.153572 3.095970 2.521348 0.000000 4.862762 2.075299 3.333030 5.234661 2.819953 2.197848 1.106582 4.245506 6.649624 2.605193 2.522445 3.102594 1.813768 0.000000 4.177711 4.976456 0.996652 2.123065 2.004953 3.045038 3.742042 2.353946 4.988305 2.780356 3.951842 3.031731 3.404615 4.267934 0.000000 2.463219 7.373817 5.979799 3.696917 4.937298 5.264848 6.767699 3.555691 1.098741 5.325821 4.823376 5.214272 7.371060 7.104070 5.695479 0.000000 2.460248 8.007459 5.924287 3.713815 4.956816 5.726772 7.132432 3.570615 1.098772 5.053702 5.377449 5.939421 7.680930 7.260228 5.667917 1.812786 0.000000 2.451559 7.298404 4.889702 2.300087 4.178146 4.944223 6.418063 2.638967 1.102303 4.642008 4.868773 4.883598 6.789412 6.789350 4.416244 1.811423 1.811325 0.000000 2.2801277 0.6351534 0.5316927 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 14411 LenC2= 2728 LenP2D= 9293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.59D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -843.427950994282 -843.242056842708 0.185894151574 -843.578620073187 -0.336563230479 -843.636390247250 -0.057770174063 -843.654788997421 -0.018398750171 -843.655973612139 -0.001184614718 -843.656122313944 -0.000148701805 -843.656130313755 -0.000007999811 -843.656132202233 -0.000001888478 -843.656138902255 -0.000006700022 -843.656138743065 0.000000159191 -843.656138958384 -0.000000215320 -843.656139016265 -0.000000057881 -843.656139026041 -0.000000009776 -843.656139026243 -0.000000000201 -843.656139026256 -0.000000000014 -843.656139026264 -0.000000000008 -843.656139026 17 8.413930411806e+02 -3.082670755943e+03 8.529579563322e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24044596. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.77962354e-01 -6.79973204e-01 1.35682990e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 9 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004056231 -0.020915735 -0.039745875 0.039494772 -0.048448353 0.035215221 0.010654690 0.025802173 -0.015160739 -0.007275580 0.020031827 0.039057066 0.002292575 -0.002738048 -0.004532359 -0.007607895 -0.011485611 0.004059600 -0.029860509 0.037140689 -0.028463930 0.013919241 -0.008713507 -0.013226603 -0.019229699 -0.002591169 0.017225345 0.000027819 -0.000544111 -0.006646097 -0.000549608 -0.006703785 -0.002941722 -0.001550971 0.002558345 0.007625890 -0.000963017 0.009665023 -0.000885491 -0.000758577 0.000865636 -0.010615808 -0.001773516 0.006757521 0.016787971 0.002508062 -0.001101843 0.004108562 -0.001246077 -0.002799327 -0.005073770 -0.002137941 0.003220275 0.003212738 0.048448353 0.016886518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.679436403048 -843.679547441582 -0.000111038535 -843.679548147915 -0.000000706332 -843.679548164323 -0.000000016408 -843.679548995889 -0.000000831566 -843.679549034301 -0.000000038412 -843.679549034888 -0.000000000587 -843.679549034982 -0.000000000094 -843.679549034982 0.000000000000 -843.679549034981 0.000000000001 -843.679549035 10 8.405816805538e+02 -3.059679010598e+03 8.420297273927e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24043143. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 O O O O O O O O O O O O O O O O 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 -88.123986 -24.239733 -18.802447 -18.773574 -10.033272 -9.989801 -9.971086 -9.939938 -9.920611 -7.725267 -5.747963 -5.742646 -5.735984 -1.057016 -1.002813 -0.943436 -0.757965 -0.730913 -0.663670 -0.613521 -0.561995 -0.521045 -0.465671 -0.456842 -0.435671 -0.425921 -0.414471 -0.404232 -0.389746 -0.383118 -0.374302 -0.359124 -0.339998 -0.323137 -0.305908 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0.18977 -1.05625 -0.22486 -0.23960 0.11830 -0.06683 0.41584 -0.45352 -0.06106 0.02613 0.06973 0.80612 -0.41372 2.42200 0.43330 0.02650 -0.34796 -0.21735 0.02762 0.00115 -0.00465 0.08769 0.22899 0.03281 -0.03411 0.02070 -0.18185 0.03546 0.00126 -0.00820 0.00158 -0.00239 0.00741 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74108 1.22730 0.97826 1.00782 1.08437 0.85396 1.79340 1.79738 1.80398 0.21136 0.21099 0.21025 0.63876 0.68514 0.76654 0.44610 0.56379 0.78655 1.13100 0.86140 1.02061 0.93096 1.27793 1.27633 1.35408 0.45532 0.44972 0.48404 1.13234 0.85949 0.94398 0.91474 1.20800 1.00693 1.22776 0.45801 0.28901 0.41920 1.13256 0.85914 0.97750 0.86748 1.21027 1.12064 1.03294 0.37635 0.30838 0.31052 1.17443 0.81408 0.74243 0.56243 0.85676 0.74912 0.94699 0.02534 0.00530 0.20205 1.17429 0.81422 0.73219 0.60376 0.84973 0.90283 0.92113 0.04839 0.16264 0.18338 1.17452 0.81414 0.76085 0.59658 0.78511 0.84189 0.90241 0.06624 0.12108 0.13498 1.17471 0.81382 0.78872 0.52333 0.87580 0.81988 0.74640 0.11737 0.13998 0.16486 1.17426 0.81437 0.72609 0.82783 0.80061 0.97791 0.92033 0.14256 0.22932 0.21316 0.50997 0.24646 0.50842 0.25705 0.50901 0.25522 0.51215 0.25102 0.51518 0.29500 0.47155 0.15895 0.50652 0.22082 0.50647 0.22101 0.49790 0.19309 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S F O O C C C C C H H H H H H H H H 0.192984 -0.241384 -0.459453 -0.195785 -0.078941 -0.392568 -0.197782 -0.164855 -0.826448 0.243572 0.234539 0.235776 0.236822 0.189820 0.369507 0.272658 0.272523 0.309015 0.00000 -1.32084621e+00 -3.52583208e-01 -2.13452088e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3573 -0.8962 -0.5425 3.5169 -63.9066 -64.8860 -60.0353 8.0773 -2.9225 0.5174 -0.9640 -1.9434 2.9073 8.0773 -2.9225 0.5174 -46.6019 45.6273 1.5834 -2.2566 15.9022 -7.6393 16.8697 14.2975 8.2610 9.5007 -1853.1473 -510.9583 -150.1096 50.3416 -4.8993 -96.0763 -3.2391 26.0759 -17.0930 -398.5233 -321.1833 -112.5946 -8.0367 7.1413 -31.4356 0 -843.679549 3.277E-9 8.72E-6 -0.7166818,-1.4448365,2.1615183,6.0052774,-2.1728307,0.3846863 C01 [X(C5H9F1O2S1)] -1.3208462 -0.3525832 -0.2134521 @ -0.000014403 -0.000004570 -0.000003726 -0.000010623 -0.000000816 -0.000003927 0.000011362 0.000012490 -0.000005054 -0.000013832 0.000008778 0.000011994 -0.000013718 -0.000023680 -0.000005680 -0.000007794 -0.000008049 0.000001865 0.000013242 -0.000012240 0.000004756 0.000024440 0.000003773 -0.000008247 0.000020693 0.000011865 0.000002381 0.000006054 0.000002686 -0.000000504 -0.000001685 -0.000002584 -0.000000175 -0.000002488 -0.000000483 0.000005072 0.000003255 -0.000003404 0.000000927 0.000000666 -0.000004355 -0.000002977 0.000002124 0.000001104 0.000007970 -0.000007911 0.000005857 0.000000172 -0.000001973 0.000008391 -0.000006192 -0.000007408 0.000005235 0.000001345 143.11570319999998 AuxInfo=1/0/N:9,6,7,5,8,2,3,4,1/CRV:5.3,8.1/rA:18SFOO1CCCC3CHHHHHHHHH/rB:;;;s3;s5;s2s6;s1s4s5;s1;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000057975 EM64L-G09RevD.01 23-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H9FO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 143.11570319999998 0 1 AuxInfo=1/0/N:9,6,7,5,8,2,3,4,1/CRV:5.3,8.1/rA:18SFOO1CCCC3CHHHHHHHHH/rB:;;;s3;s5;s2s6;s1s4s5;s1;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6037.inp" -scrdir="/scratch/" chk=000057975-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 000057975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 19 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000103 0.000043 0.043236 0.017491 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.383397e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 533.3881040460 116 264 116 40 40 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.11570319999998 AuxInfo=1/0/N:9,6,7,5,8,2,3,4,1/CRV:5.3,8.1/rA:18SFOO1CCCC3CHHHHHHHHH/rB:;;;s3;s5;s2s6;s1s4s5;s1;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.579005 0.000000 4.122516 4.262495 0.000000 2.745213 5.822362 2.706529 0.000000 2.846802 3.805681 1.459080 2.439422 0.000000 3.367455 2.428231 2.473696 3.458430 1.551965 0.000000 4.735601 1.465811 2.919977 4.752459 2.525447 1.529209 0.000000 1.835823 4.979965 2.451213 1.256310 1.539665 2.551865 3.897333 0.000000 1.884722 7.190899 5.275395 2.976765 4.294939 4.916818 6.388566 2.846750 0.000000 2.968130 4.112875 2.078649 3.180340 1.108602 2.188261 2.767602 2.164739 4.594034 0.000000 2.942301 2.666775 3.426621 3.876033 2.192074 1.105833 2.166360 2.795863 4.603369 2.529349 0.000000 3.760349 2.665737 2.749797 3.370954 2.185100 1.105162 2.166595 2.784868 4.999003 3.099142 1.789492 0.000000 5.394683 2.082653 2.603171 4.854341 2.799748 2.189973 1.102339 4.225617 6.923478 3.153571 3.095969 2.521347 0.000000 4.862762 2.075299 3.333030 5.234661 2.819954 2.197848 1.106583 4.245507 6.649624 2.605192 2.522445 3.102594 1.813768 0.000000 4.177710 4.976456 0.996652 2.123065 2.004952 3.045037 3.742041 2.353945 4.988305 2.780356 3.951841 3.031731 3.404615 4.267934 0.000000 2.463219 7.373817 5.979800 3.696917 4.937298 5.264849 6.767699 3.555692 1.098741 5.325822 4.823377 5.214273 7.371060 7.104070 5.695479 0.000000 2.460248 8.007459 5.924287 3.713815 4.956816 5.726773 7.132432 3.570615 1.098773 5.053703 5.377450 5.939422 7.680930 7.260229 5.667918 1.812786 0.000000 2.451559 7.298404 4.889703 2.300087 4.178146 4.944224 6.418063 2.638968 1.102303 4.642008 4.868773 4.883599 6.789412 6.789351 4.416244 1.811423 1.811324 0.000000 C5H9FO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.11570319999998 AuxInfo=1/0/N:9,6,7,5,8,2,3,4,1/CRV:5.3,8.1/rA:18SFOO1CCCC3CHHHHHHHHH/rB:;;;s3;s5;s2s6;s1s4s5;s1;s5;s6;s6;s7;s7;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 2.2801281 0.6351534 0.5316928 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= 2926 NPrTT= 14411 LenC2= 2728 LenP2D= 9293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.59D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -843.455844233007 -843.199752065233 0.256092167773 -843.595402177064 -0.395650111830 -843.662062402329 -0.066660225265 -843.677530598140 -0.015468195811 -843.679280975316 -0.001750377176 -843.679493535875 -0.000212560559 -843.679507081140 -0.000013545265 -843.679511051911 -0.000003970771 -843.679537310735 -0.000026258824 -843.679536819042 0.000000491693 -843.679537431083 -0.000000612041 -843.679537487532 -0.000000056449 -843.679537505658 -0.000000018126 -843.679537506148 -0.000000000490 -843.679537506163 -0.000000000015 -843.679537506172 -0.000000000009 -843.679537506 17 8.405817801273e+02 -3.059679236718e+03 8.420298150381e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24043335. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24033395. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.33D-15 1.75D-09 XBig12= 1.42D+02 6.94D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.33D-15 1.75D-09 XBig12= 8.48D+01 2.25D+00. 54 vectors produced by pass 2 Test12= 5.33D-15 1.75D-09 XBig12= 3.36D-01 1.09D-01. 54 vectors produced by pass 3 Test12= 5.33D-15 1.75D-09 XBig12= 2.10D-04 1.70D-03. 33 vectors produced by pass 4 Test12= 5.33D-15 1.75D-09 XBig12= 1.83D-08 2.44D-05. 4 vectors produced by pass 5 Test12= 5.33D-15 1.75D-09 XBig12= 3.00D-12 1.78D-07. 1 vectors produced by pass 6 Test12= 5.33D-15 1.75D-09 XBig12= 4.00D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 254 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.826 -9.517 79.019 -5.238 -6.353 56.462 147.781 -16.411 169.680 -9.922 -31.419 100.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT378.300S 2017-05-23T05:36:46.000+02:00 -88.12399 -24.23973 -18.80245 -18.77356 -10.03327 -9.98980 -9.97108 -9.93994 -9.92061 -7.72527 -5.74797 -5.74266 -5.73599 -1.05702 -1.00281 -0.94343 -0.75796 -0.73091 -0.66367 -0.61352 -0.56200 -0.52104 -0.46567 -0.45684 -0.43567 -0.42592 -0.41447 -0.40423 -0.38974 -0.38312 -0.37430 -0.35912 -0.34000 -0.32314 -0.30590 -0.28402 -0.27762 -0.25377 -0.24704 -0.23410 -0.09050 -0.02743 0.00001 0.02561 0.05762 0.09366 0.10596 0.11030 0.11791 0.13211 0.14264 0.15187 0.15765 0.17608 0.19617 0.20024 0.21859 0.22748 0.23838 0.24892 0.26246 0.27520 0.28701 0.30159 0.32117 0.34247 0.36333 0.38014 0.40332 0.42548 0.44627 0.47692 0.49109 0.52134 0.56511 0.60108 0.60779 0.65497 0.71984 0.72648 0.74546 0.79823 0.82294 0.84035 0.86701 0.89915 0.91669 0.94036 0.95237 0.98351 0.99578 1.00438 1.02996 1.05795 1.06997 1.10903 1.12964 1.17023 1.19739 1.31345 1.57209 1.66632 1.86100 5.09162 5.10574 5.19811 7.36032 22.35550 22.50323 22.51735 22.56452 22.61560 41.46607 41.50541 52.95829 191.60434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S F O O C C C C C H H H H H H H H H 0.193020 -0.241389 -0.459486 -0.195758 -0.078865 -0.392481 -0.197771 -0.164933 -0.826456 0.243549 0.234512 0.235752 0.236795 0.189810 0.369493 0.272663 0.272518 0.309028 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S F O O C C C C C 0.193020 -0.241389 -0.089994 -0.195758 0.164684 0.077783 0.228834 -0.164933 0.027752 0.00000 1.34217013e+00 -2.43100808e-01 2.32165674e-01 1.02825922e+02 -9.51660331e+00 7.90186919e+01 -5.23848357e+00 -6.35326128e+00 5.64623734e+01 -7.9024 -5.4144 -4.1036 0.0005 0.0017 0.0022 19.8431 70.6401 78.6596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4276 70.6324 78.6247 96.2217 103.3516 135.8037 189.5687 239.8057 301.8896 314.9119 330.8060 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