Gaussian 09 GINC-KIMIK2019 CBGUSER 000146679 EM64L-G09RevD.01 20-Jul-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 188.15949999999992 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,7,3,4,2,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.1,11.1/rA:25SOO1O1CCC3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s7;s7;s8;s9;s1;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12035.inp" -scrdir="/scratch/" chk=000146679.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 000146679 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 32 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 2 3 4 12 6 6 7 14 15 16 17 8 9 10 18 11 19 13 20 13 21 22 23 24 25 1.6325 1.4487 1.4488 1.7748 1.4219 1.5317 1.4915 1.0979 1.097 1.0954 1.096 1.395 1.3949 1.3949 1.0868 1.395 1.0868 1.3948 1.0861 1.3948 1.086 1.0917 1.0919 1.0917 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 6 7 7 14 2 2 2 5 5 16 5 5 8 7 7 10 7 7 11 8 8 13 9 9 13 1 1 1 22 22 23 10 10 11 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 3 4 12 4 12 12 6 7 14 15 14 15 15 5 16 17 16 17 17 8 9 9 10 18 18 11 19 19 13 20 20 13 21 21 22 23 24 23 24 24 11 25 25 109.4186 109.4322 96.664 122.0214 108.1501 108.1549 118.6542 112.9684 109.2604 109.3996 108.9988 109.942 106.0328 109.557 109.1819 109.272 109.5341 110.5989 108.6722 119.9942 120.0038 120.0021 119.9999 120.7064 119.2936 119.992 120.8039 119.204 119.997 120.0095 119.9935 120.0034 120.0014 119.9953 108.8912 108.1341 108.9053 110.0087 110.8347 110.0073 120.0057 119.9968 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 12 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 14 14 14 15 15 15 6 6 14 14 15 15 5 5 9 9 5 5 8 8 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 6 6 6 22 23 24 22 23 24 22 23 24 5 16 17 2 16 17 2 16 17 2 16 17 8 9 8 9 8 9 10 18 10 18 11 19 11 19 13 20 13 20 13 21 13 21 11 25 11 25 10 25 10 25 68.0546 -68.0448 -179.9995 60.435 179.948 -60.5327 173.4242 -67.0628 52.4565 -52.5702 66.9427 -173.5379 179.9986 -60.0491 58.6841 -61.4825 178.7809 59.0283 60.0267 -59.7099 -179.4625 175.6988 55.9621 -63.7905 -89.9715 90.003 148.3716 -31.6539 32.5448 -147.4807 179.9947 0.1075 0.0202 -179.867 -179.9887 -0.0003 -0.0143 179.9742 -0.0181 -179.9725 179.8707 -0.0837 0.0063 179.9779 -179.9824 -0.0108 0.0101 -179.9781 179.9645 -0.0237 -0.0042 179.984 -179.9758 0.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5242 LenP2D= 17383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.01D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00307 0.00817 0.00912 0.01831 0.02147 0.02156 0.02158 0.02167 0.02176 0.02180 0.02194 0.02260 0.03130 0.04485 0.05530 0.05644 0.06416 0.06656 0.06913 0.08296 0.09934 0.11490 0.11633 0.12580 0.13356 0.14105 0.14953 0.15961 0.15997 0.16002 0.16019 0.16042 0.16105 0.16142 0.17278 0.19435 0.21815 0.22015 0.22052 0.23109 0.24018 0.25117 0.29292 0.31248 0.33753 0.33994 0.34273 0.34366 0.34537 0.34640 0.34723 0.35005 0.35221 0.35266 0.35279 0.35367 0.36286 0.37419 0.40303 0.42334 0.42637 0.46354 0.46749 0.46841 0.48474 0.64985 0.74329 0.95868 RFO step: Lambda=-1.34063930D-07. 1 2 3 0.00219567 0.00000241 0.00000000 0.00000147 0.00000012 0.00000012 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 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 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 3.58227 3.04812 3.07195 3.58451 2.79467 2.91873 2.87817 2.08813 2.09758 2.08929 2.09728 2.68448 2.68065 2.67018 2.07139 2.67347 2.07241 2.67495 2.07041 2.67280 2.07096 2.07420 2.07677 2.07485 2.07054 1.88514 1.89047 1.70101 2.10496 1.91239 1.92582 1.98947 1.99122 1.89688 1.86366 1.91604 1.92736 1.86374 1.91416 1.86179 1.91215 1.94001 1.94057 1.89332 2.11498 2.10218 2.06597 2.10862 2.09313 2.08138 2.11251 2.08119 2.08948 2.09930 2.08855 2.09534 2.09532 2.09183 2.09604 1.84994 1.85110 1.83914 1.97715 1.96464 1.96808 2.08465 2.09884 2.09968 2.21069 -0.09640 -2.09254 1.11340 -3.06335 -0.97272 3.07130 -1.10545 0.98518 -0.85430 1.25214 -2.94042 2.07187 -2.10865 -0.06263 -1.06886 -3.12335 1.04862 1.07536 -0.97913 -3.09034 3.08000 1.02550 -1.08571 -1.03931 2.09087 3.11012 -0.04289 1.05971 -2.09330 3.12932 -0.00044 -0.00109 -3.13085 -3.13065 0.00665 -0.00016 3.13714 0.00025 -3.13993 3.13009 -0.01009 0.00225 -3.13805 -3.13503 0.00785 0.00184 3.13809 -3.14117 -0.00492 -0.00307 -3.13932 3.13723 0.00098 0.00001 -0.00006 0.00006 0.00000 -0.00006 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00004 -0.00005 0.00003 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00003 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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 0.00009 -0.00004 0.00012 -0.00035 -0.00002 0.00040 0.00004 -0.00012 0.00005 -0.00004 0.00002 0.00016 -0.00006 -0.00008 -0.00001 -0.00003 0.00000 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00006 -0.00001 0.00060 -0.00050 0.00029 -0.00009 0.00001 -0.00028 0.00019 -0.00025 0.00014 -0.00006 0.00029 0.00049 -0.00054 0.00019 0.00005 -0.00020 -0.00001 -0.00022 0.00024 -0.00002 0.00004 -0.00008 0.00004 -0.00001 -0.00008 0.00009 -0.00005 0.00002 0.00003 0.00003 0.00007 -0.00011 0.00015 -0.00017 0.00040 -0.00028 0.00008 -0.00012 0.00001 -0.00003 0.00001 0.00008 0.00077 0.00062 0.00278 0.00245 0.00242 0.00306 0.00272 0.00270 0.00255 0.00221 0.00219 -0.00235 -0.00233 -0.00255 0.00036 0.00069 0.00081 0.00049 0.00081 0.00093 0.00079 0.00112 0.00124 0.00090 0.00091 0.00075 0.00075 0.00035 0.00035 -0.00022 -0.00006 -0.00022 -0.00007 0.00019 0.00039 0.00020 0.00039 0.00003 0.00021 -0.00013 0.00006 0.00003 0.00005 -0.00017 -0.00015 0.00020 0.00003 0.00001 -0.00016 -0.00023 -0.00006 -0.00025 -0.00008 0.00001 -0.00004 0.00005 0.00011 -0.00014 -0.00004 -0.00006 0.00006 -0.00004 0.00003 -0.00002 -0.00004 0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00006 0.00013 -0.00005 0.00001 -0.00005 0.00000 -0.00013 0.00024 -0.00001 0.00005 -0.00013 -0.00011 -0.00006 0.00017 -0.00009 -0.00011 -0.00014 0.00017 -0.00002 0.00003 -0.00006 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00005 -0.00005 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00004 -0.00004 0.00000 -0.00008 0.00003 0.00003 0.00006 -0.00001 0.00001 0.00000 -0.00015 -0.00022 -0.00025 0.00141 0.00142 0.00144 0.00131 0.00131 0.00133 0.00128 0.00129 0.00131 -0.00060 -0.00073 -0.00085 0.00049 0.00058 0.00058 0.00049 0.00058 0.00058 0.00044 0.00053 0.00053 -0.00075 -0.00088 -0.00081 -0.00095 -0.00060 -0.00073 -0.00003 0.00006 0.00010 0.00018 0.00014 -0.00013 0.00001 -0.00026 -0.00004 -0.00013 -0.00013 -0.00021 -0.00017 -0.00017 0.00010 0.00010 -0.00012 0.00002 -0.00004 0.00010 0.00023 0.00009 0.00022 0.00009 0.00010 -0.00008 0.00017 -0.00024 -0.00017 0.00036 -0.00002 -0.00006 0.00001 -0.00001 0.00001 0.00012 -0.00005 -0.00006 -0.00002 -0.00002 0.00000 0.00007 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 -0.00013 0.00013 0.00055 -0.00048 0.00024 -0.00009 -0.00011 -0.00004 0.00018 -0.00019 0.00001 -0.00017 0.00023 0.00066 -0.00062 0.00009 -0.00009 -0.00003 -0.00003 -0.00019 0.00018 0.00000 0.00000 -0.00005 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00004 -0.00006 0.00010 -0.00017 0.00032 -0.00025 0.00011 -0.00007 0.00000 -0.00001 0.00001 -0.00007 0.00055 0.00038 0.00419 0.00387 0.00386 0.00436 0.00404 0.00403 0.00383 0.00350 0.00350 -0.00295 -0.00306 -0.00340 0.00085 0.00127 0.00139 0.00098 0.00139 0.00151 0.00123 0.00165 0.00177 0.00015 0.00003 -0.00007 -0.00019 -0.00025 -0.00038 -0.00025 -0.00001 -0.00013 0.00012 0.00033 0.00026 0.00021 0.00013 -0.00002 0.00009 -0.00026 -0.00015 -0.00015 -0.00012 -0.00007 -0.00005 0.00008 0.00005 -0.00003 -0.00006 0.00000 0.00003 -0.00003 0.00000 3.58237 3.04804 3.07212 3.58427 2.79450 2.91910 2.87815 2.08808 2.09759 2.08928 2.09729 2.68460 2.68059 2.67012 2.07136 2.67346 2.07241 2.67502 2.07040 2.67279 2.07096 2.07418 2.07680 2.07483 2.07054 1.88501 1.89060 1.70155 2.10448 1.91263 1.92573 1.98936 1.99118 1.89706 1.86347 1.91605 1.92719 1.86396 1.91481 1.86117 1.91224 1.93992 1.94054 1.89329 2.11479 2.10237 2.06597 2.10862 2.09308 2.08142 2.11250 2.08116 2.08952 2.09928 2.08854 2.09537 2.09534 2.09187 2.09597 1.85004 1.85093 1.83945 1.97690 1.96475 1.96801 2.08465 2.09882 2.09969 2.21062 -0.09585 -2.09217 1.11760 -3.05948 -0.96886 3.07567 -1.10141 0.98921 -0.85047 1.25564 -2.93693 2.06892 -2.11171 -0.06603 -1.06801 -3.12209 1.05001 1.07634 -0.97773 -3.08882 3.08123 1.02715 -1.08394 -1.03916 2.09089 3.11006 -0.04308 1.05946 -2.09368 3.12907 -0.00045 -0.00122 -3.13073 -3.13032 0.00691 0.00005 3.13728 0.00023 -3.13984 3.12983 -0.01024 0.00210 -3.13818 -3.13510 0.00780 0.00192 3.13814 -3.14120 -0.00498 -0.00307 -3.13929 3.13720 0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000018 0.009929 0.002195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.791045e-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 1 1 1 1 2 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 2 3 4 12 6 6 7 14 15 16 17 8 9 10 18 11 19 13 20 13 21 22 23 24 25 1.8957 1.613 1.6256 1.8968 1.4789 1.5445 1.5231 1.105 1.11 1.1056 1.1098 1.4206 1.4185 1.413 1.0961 1.4147 1.0967 1.4155 1.0956 1.4144 1.0959 1.0976 1.099 1.098 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 6 6 6 7 7 14 2 2 2 5 5 16 5 5 8 7 7 10 7 7 11 8 8 13 9 9 13 1 1 1 22 22 23 10 10 11 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 3 4 12 4 12 12 6 7 14 15 14 15 15 5 16 17 16 17 17 8 9 9 10 18 18 11 19 19 13 20 20 13 21 21 22 23 24 23 24 24 11 25 25 108.0104 108.3158 97.4605 120.6054 109.5719 110.3415 113.9885 114.0887 108.6831 106.78 109.7812 110.4298 106.7842 109.673 106.6727 109.5581 111.1545 111.1864 108.4794 121.1794 120.4461 118.3713 120.8152 119.9273 119.2541 121.0377 119.2435 119.7184 120.281 119.6648 120.0541 120.0528 119.853 120.0941 105.9937 106.0601 105.3747 113.2822 112.5655 112.7628 119.4418 120.2546 120.3029 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 12 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 14 14 14 15 15 15 6 6 14 14 15 15 5 5 9 9 5 5 8 8 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 2 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 6 6 6 22 23 24 22 23 24 22 23 24 5 16 17 2 16 17 2 16 17 2 16 17 8 9 8 9 8 9 10 18 10 18 11 19 11 19 13 20 13 20 13 21 13 21 11 25 11 25 10 25 10 126.6634 -5.5232 -119.8939 63.7933 -175.5169 -55.7329 175.9728 -63.3375 56.4466 -48.9476 71.7421 -168.4738 118.7093 -120.8165 -3.5885 -61.2414 -178.955 60.0815 61.6138 -56.0998 -177.0633 176.4707 58.7571 -62.2064 -59.548 119.7979 178.1969 -2.4572 60.7168 -119.9373 179.2966 -0.0255 -0.0625 -179.3846 -179.373 0.3811 -0.009 179.7451 0.0144 -179.9045 179.341 -0.578 0.129 -179.7973 -179.624 0.4497 0.1054 179.7994 -179.9759 -0.2819 -0.176 -179.8698 179.75 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.15949999999992 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,7,3,4,2,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.1,11.1/rA:25SOO1O1CCC3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s7;s7;s8;s9;s1;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632498 0.000000 1.448725 2.517232 0.000000 1.448813 2.517511 2.534506 0.000000 3.956673 2.413707 4.518134 4.518396 0.000000 2.629280 1.421918 3.157065 3.157283 1.531677 0.000000 4.471864 2.937768 5.387299 4.786395 1.491464 2.520592 0.000000 5.329385 3.971157 6.322666 5.298867 2.500123 3.348353 1.394976 0.000000 4.650013 3.175535 5.664857 5.103013 2.500152 3.348680 1.394869 2.416102 0.000000 6.199636 4.936114 7.348490 6.031722 3.781983 4.575089 2.416139 1.394943 2.789923 0.000000 5.626288 4.321896 6.790758 5.860308 3.781973 4.575273 2.415998 2.789732 1.394997 2.415956 0.000000 1.774784 2.547030 2.617354 2.617498 4.891499 3.926249 5.084911 6.074321 4.752784 6.683883 5.510493 0.000000 6.329304 5.081164 7.554291 6.285890 4.281220 5.078475 2.789756 2.415937 2.416113 1.394783 1.394843 6.434811 0.000000 4.222263 2.664191 4.599612 5.070528 1.097892 2.158890 2.120372 3.340119 2.624131 4.495185 3.992065 4.920174 4.753520 0.000000 4.774322 3.355219 5.184383 5.222408 1.097006 2.160016 2.131657 2.644138 3.345584 4.010983 4.504348 5.888116 4.768218 1.753301 0.000000 2.867092 2.060435 2.855891 3.563867 2.160565 1.095433 3.454921 4.273916 4.286598 5.571030 5.580732 4.312045 6.121590 2.483694 2.461450 0.000000 2.858104 2.061994 3.547956 2.847557 2.174513 1.096010 2.781129 3.162030 3.775178 4.333780 4.799401 4.310031 5.029724 3.073943 2.528134 1.780440 0.000000 5.606754 4.350719 6.474696 5.468699 2.719137 3.422351 2.162311 1.086849 3.405726 2.147256 3.876520 6.613882 3.396056 3.687374 2.467923 4.190834 3.030921 0.000000 4.399828 2.965915 5.279722 5.127931 2.720918 3.425311 2.163219 3.406361 1.086824 3.876670 2.146321 4.269178 3.395568 2.446015 3.687671 4.216237 4.098313 4.312699 0.000000 7.013331 5.842325 8.169221 6.679250 4.652834 5.378062 3.400456 2.154304 3.876041 1.086118 3.400150 7.581386 2.153990 5.440921 4.712229 6.338362 4.975278 2.469947 4.962781 0.000000 6.093285 4.900935 7.260238 6.402177 4.652751 5.378325 3.400204 3.875772 2.154203 3.400081 1.086041 5.659430 2.153998 4.691276 5.447595 6.353501 5.684803 4.962555 2.468338 4.296940 0.000000 2.365684 2.723066 3.527245 2.808637 4.861886 4.090539 4.728051 5.617895 4.232845 6.027649 4.763225 1.091747 5.647570 4.980918 5.901071 4.716476 4.365188 6.268349 3.867433 6.907020 4.841549 0.000000 2.355497 3.518477 2.905576 2.904767 5.912006 4.827924 6.129114 7.052609 5.814278 7.626036 6.497883 1.091887 7.375377 5.964739 6.872532 5.112031 5.106789 7.548161 5.344232 8.475858 6.595588 1.788824 0.000000 2.365819 2.724159 2.807898 3.527526 4.863258 4.091555 5.167918 6.325967 4.714368 6.989189 5.572816 1.091667 6.660818 4.647135 5.878672 4.362301 4.715930 6.916060 4.011716 7.963636 5.636920 1.797623 1.788743 0.000000 7.216535 6.059538 8.496644 7.084035 5.367295 6.129188 3.875832 3.400151 3.400309 2.153990 2.154052 7.188063 1.086075 5.818248 5.833347 7.185031 6.028633 4.290987 4.290224 2.480720 2.480782 6.310060 8.071888 7.446416 0.000000 1.4762702 0.3593958 0.3364323 -9.93895 -9.91229 -9.91148 -9.90322 -9.90298 -9.90219 -9.90187 -9.90077 -7.94830 -5.96764 -5.96645 -5.96317 -1.11940 -0.99066 -0.98115 -0.79227 -0.76047 -0.72625 -0.68148 -0.67440 -0.61508 -0.56068 -0.55025 -0.52604 -0.51659 -0.47244 -0.46667 -0.44961 -0.43246 -0.42120 -0.41192 -0.40517 -0.39439 -0.38949 -0.37898 -0.37004 -0.35713 -0.33608 -0.32464 -0.30478 -0.30151 -0.28778 -0.28378 -0.27407 -0.27267 -0.25102 -0.22979 -0.22354 -0.03833 -0.03524 -0.02272 0.01744 0.02968 0.07674 0.09013 0.09270 0.09779 0.10416 0.11718 0.12142 0.13211 0.14066 0.14248 0.14624 0.15895 0.16348 0.16534 0.18243 0.19385 0.20025 0.21132 0.22471 0.23452 0.24013 0.24655 0.26689 0.27093 0.27468 0.29329 0.29924 0.32069 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74094 1.22754 0.97473 1.00696 1.18577 0.29802 1.79763 1.80066 1.80024 0.20877 0.20816 0.20766 0.71556 0.75811 0.75197 0.37657 0.43567 0.28489 1.13232 0.85936 0.93135 0.95629 1.08290 1.11319 1.26452 0.33230 0.32161 0.47580 1.13256 0.85903 0.96033 1.01298 1.05474 1.16125 1.18791 0.33584 0.41590 0.42632 1.13256 0.85903 0.96080 1.01413 1.21468 1.22648 0.96153 0.44436 0.47203 0.25785 1.17420 0.81414 0.72346 0.68541 0.86504 0.91957 0.92345 0.07975 0.19661 0.19883 1.17434 0.81422 0.74724 0.59484 0.90927 0.74062 0.96663 0.09079 0.03344 0.17167 1.17435 0.81398 0.75951 0.34241 0.85439 0.89142 0.86518 -0.00338 -0.13805 -0.06391 1.17435 0.81403 0.75245 0.53117 0.86018 0.90993 0.86602 0.12837 0.22338 0.16441 1.17436 0.81401 0.75504 0.52336 0.86459 0.89257 0.87528 0.16979 0.07970 0.23576 1.17438 0.81412 0.75682 0.50237 0.86206 0.89132 0.87110 0.15538 0.01663 0.18310 1.17438 0.81411 0.75645 0.50377 0.85318 0.90861 0.86324 0.08109 0.17153 0.10916 1.17410 0.81425 0.73455 0.75877 0.98442 0.84547 0.95547 0.21257 0.11066 0.18344 1.17438 0.81414 0.75567 0.51575 0.86651 0.90025 0.85936 0.17234 0.09731 0.08799 0.51456 0.25728 0.51365 0.26038 0.51885 0.23987 0.51727 0.23925 0.52106 0.24143 0.52034 0.23961 0.52074 0.24802 0.52106 0.24894 0.50157 0.21631 0.50219 0.21848 0.50225 0.22201 0.52051 0.24620 -2.2993 1.1596 -2.0126 3.2684 -95.7180 -72.7106 -87.8960 7.5988 -8.5379 -4.8953 -10.2764 12.7310 -2.4545 7.5988 -8.5379 -4.8953 -133.5798 -4.6270 -17.4050 -15.1693 49.5645 6.0551 -40.7702 -6.2920 -4.3322 -3.8516 -3634.3701 -654.8810 -419.7739 83.2044 -82.4580 -17.5615 -1.6303 -47.5011 -6.8839 -605.5600 -657.2041 -179.2097 -27.6163 -2.6470 -12.1733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.15949999999992 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,7,3,4,2,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.1,11.1/rA:25SOO1O1CCC3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s7;s7;s8;s9;s1;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.895657 0.000000 1.612994 2.843602 0.000000 1.625604 2.858830 2.813232 0.000000 3.899358 2.471957 5.206630 4.018715 0.000000 2.839029 1.478876 3.953163 3.017092 1.544526 0.000000 3.898469 3.017684 5.413388 3.909026 1.523063 2.574015 0.000000 3.948930 3.689907 5.558471 3.434808 2.564764 3.173966 1.420566 0.000000 4.577715 3.692543 5.994041 4.912687 2.553734 3.667080 1.418537 2.438312 0.000000 4.658741 4.746235 6.245470 4.141823 3.864574 4.493205 2.463957 1.412997 2.818682 0.000000 5.206634 4.751596 6.639855 5.435784 3.860259 4.857891 2.466419 2.823263 1.414742 2.443849 0.000000 1.896841 2.850488 2.872214 2.895573 4.379823 3.926966 3.788870 3.868319 3.909105 4.072108 4.114136 0.000000 5.244858 5.202929 6.756854 5.106474 4.377460 5.198400 2.854477 2.453032 2.450745 1.415524 1.414382 4.193717 0.000000 4.424745 2.718724 5.560825 4.862906 1.104993 2.167946 2.163299 3.466183 2.622686 4.627145 4.035752 4.750854 4.859686 0.000000 4.744756 3.406732 6.043677 4.571892 1.109990 2.146516 2.175322 2.885053 3.280324 4.220358 4.502872 5.372047 4.884782 1.778048 0.000000 3.548098 2.085101 4.320628 3.785175 2.200100 1.105605 3.527514 4.198187 4.554536 5.555145 5.832548 4.832566 6.256504 2.496669 2.486250 0.000000 2.710718 2.125487 3.918288 2.289927 2.203702 1.109833 2.856515 2.926752 4.140574 4.222514 5.143520 3.994872 5.181047 3.101332 2.511923 1.797761 0.000000 3.922430 3.803212 5.479748 3.025720 2.778473 3.029456 2.184770 1.096131 3.436437 2.170677 3.919286 4.293861 3.440231 3.841214 2.842132 3.955373 2.439262 0.000000 4.993871 3.803038 6.244645 5.579840 2.749239 3.889575 2.175982 3.432700 1.096673 3.915344 2.177720 4.363137 3.442274 2.352381 3.512812 4.595486 4.602527 4.344894 0.000000 5.121930 5.497231 6.665472 4.321385 4.738139 5.199641 3.451957 2.174701 3.914274 1.095616 3.438785 4.621626 2.181168 5.595292 4.978804 6.245223 4.724222 2.490928 5.010937 0.000000 5.989702 5.506722 7.314704 6.383239 4.731431 5.753955 3.454887 3.919143 2.178538 3.439503 1.095905 4.690362 2.180808 4.710218 5.400174 6.680206 6.137749 5.015185 2.503930 4.348478 0.000000 2.439281 2.979028 3.758695 2.994290 3.837617 3.732236 2.945273 2.940755 3.015610 3.026586 3.103023 1.097619 3.109917 4.287903 4.779560 4.761510 3.777487 3.537299 3.652096 3.669524 3.784187 0.000000 2.441135 3.820208 3.082017 3.174972 5.386096 4.858790 4.708472 4.543194 4.826725 4.514203 4.802786 1.098977 4.648091 5.825527 6.328121 5.753286 4.759711 4.888184 5.355926 4.849663 5.323352 1.834690 0.000000 2.430613 2.887497 3.015871 3.766355 4.582007 4.184593 4.141071 4.546347 4.009319 4.813558 4.312008 1.097962 4.707356 4.698562 5.657036 4.966543 4.512045 5.072223 4.191840 5.495762 4.699893 1.826256 1.829482 0.000000 6.048329 6.189493 7.502596 5.878747 5.473142 6.259956 3.950155 3.446324 3.445393 2.183373 2.182861 4.814483 1.095683 5.934329 5.960263 7.329854 6.192431 4.343721 4.349060 2.516286 2.516745 3.794619 5.073727 5.332809 0.000000 1.1330214 0.4764760 0.4230550 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 28274 LenC2= 5321 LenP2D= 17815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.08D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 161 161 161 161 161 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -972.300438092914 -972.352965173737 -0.052527080823 -972.678755023723 -0.325789849986 -971.880892426731 0.797862596992 -972.748217455610 -0.867325028879 -972.829366917012 -0.081149461402 -972.834623449776 -0.005256532764 -972.835604261371 -0.000980811595 -972.835706110094 -0.000101848723 -972.835710313042 -0.000004202948 -972.835613030316 0.000097282726 -972.835613301826 -0.000000271510 -972.835613380405 -0.000000078579 -972.835613638210 -0.000000257805 -972.835613649012 -0.000000010802 -972.835613651109 -0.000000002097 -972.835613651203 -0.000000000094 -972.835613651203 0.000000000000 -972.835613651222 -0.000000000019 -972.835613651 19 9.709933798783e+02 -4.140114149576e+03 1.270159387917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.04627242e-01 4.56239233e-01 -7.91813147e-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 16 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.034099306 0.081757693 -0.059562220 -0.069668001 0.005226684 -0.047107972 0.133760917 -0.105228511 -0.063275144 -0.016425241 0.014114527 0.179463393 0.006548834 -0.000221303 -0.007665640 -0.009900010 -0.032591622 0.006830801 0.005279199 -0.007390347 -0.003090851 -0.003704492 -0.003954773 0.007412220 0.001219024 0.008040311 -0.007180422 -0.006609152 -0.002445323 0.009665312 -0.000445397 0.009634254 -0.005285233 -0.003161946 0.035642280 -0.019376707 -0.009594616 0.008871989 0.003960875 0.004461006 -0.000312105 -0.004994195 0.002641478 -0.006271063 0.003962420 0.005329390 -0.007030134 -0.002074025 -0.002711529 -0.001467577 0.007789377 0.001629201 -0.006596287 0.002166724 0.004870578 -0.001072702 -0.004304308 -0.004234857 -0.001314833 0.005068452 -0.000934773 0.005895393 -0.003408151 -0.003596746 0.002017114 0.000895753 0.004616432 0.000613276 0.002517320 -0.000355162 -0.000267317 -0.004226866 -0.004914834 0.004350377 0.001819089 0.179463393 0.034332698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -972.915319805928 -972.915331774542 -0.000011968614 -972.915330781091 0.000000993452 -972.915331871348 -0.000001090258 -972.915331926447 -0.000000055098 -972.915331937351 -0.000000010905 -972.915331938250 -0.000000000899 -972.915331938797 -0.000000000546 -972.915331938815 -0.000000000019 -972.915331939 9 9.690493061906e+02 -4.138805892769e+03 1.271187981186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.312040 -18.800217 -18.787394 -18.783653 -9.960124 -9.958404 -9.926606 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0.676942 0.697427 0.705056 0.722819 0.745812 0.778113 0.795563 0.826759 0.858435 0.893835 0.904131 0.909929 0.933724 0.948710 0.951444 0.988242 1.014641 1.024947 1.042124 1.078538 1.085514 1.107791 1.131651 1.142421 1.169752 1.209308 1.243400 1.302010 1.332232 1.379896 1.420251 1.501606 1.659126 5.033446 5.055463 5.073586 7.215055 22.295346 22.494779 22.508313 22.542711 22.551189 22.625098 22.653662 22.666671 22.765538 41.383862 41.398660 41.482656 191.430178 121.098373 29.118754 29.118927 29.118622 15.953575 15.959152 15.956147 15.955988 15.956129 15.955966 15.956270 15.955069 15.954773 18.406893 17.469251 17.475236 17.477169 2.585614 2.651688 2.874548 1.485951 1.829860 1.602634 1.603974 1.647866 2.255264 1.870746 1.490157 1.496703 1.686760 1.044221 1.989728 1.610797 1.199032 1.242167 1.357136 1.240814 1.938968 1.299754 1.305290 1.389498 1.609838 1.100442 1.633091 1.468296 1.427925 2.268728 2.227637 2.192862 2.305378 2.136961 1.201420 1.366610 3.343652 3.027762 1.410740 1.412089 2.634772 2.888811 1.631956 1.595516 1.164972 1.436443 1.389339 1.234232 1.127219 1.185964 1.133280 1.155959 1.260120 1.236399 1.297692 1.259899 1.445342 1.234826 1.260985 1.277431 1.319272 1.217431 1.221133 1.181433 1.211786 1.419970 1.413574 1.848326 1.583739 1.697979 2.105836 1.810791 1.749048 1.876755 1.791608 1.720271 1.959060 1.619650 1.987416 2.315584 1.897795 2.444820 2.373576 1.783595 2.263402 1.987360 2.335143 2.283337 2.460472 2.271145 2.869470 2.197027 2.887665 2.055558 2.272971 2.463605 2.578730 2.645663 2.719464 2.430817 2.708013 2.622353 2.739840 2.847201 2.912225 2.963960 2.980096 2.974870 2.969582 3.015845 3.147162 2.927253 3.059388 2.745945 2.720186 2.795971 2.731303 2.711469 2.657740 2.588634 2.937819 2.765938 3.132551 2.739432 4.055030 4.638115 3.143405 5.089685 13.834471 13.867691 13.841871 29.662219 57.408102 57.407896 57.396468 57.407087 57.401693 57.397931 57.382256 57.395769 57.381513 105.857236 105.856856 105.846678 495.192772 9.690493061906D+02 PT4385.500S 2017-07-20T16:26:05.000+02:00 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 S O O O C C C C C C C C C H H H H H H H H H H H H 1.220142 -0.469629 -0.546866 -0.543448 -0.580448 -0.243062 0.504112 -0.424285 -0.384466 -0.227277 -0.235526 -0.773707 -0.243706 0.228157 0.225971 0.241283 0.243479 0.237505 0.240052 0.231245 0.229996 0.282122 0.279328 0.275740 0.233287 0.00000 -9.95840 -9.92661 -9.91782 -9.91706 -9.91653 -9.91572 -9.91515 -9.91358 -7.90312 -5.92307 -5.92140 -5.92018 -0.99785 -0.91747 -0.89956 -0.78867 -0.73328 -0.71795 -0.68396 -0.66190 -0.60480 -0.56936 -0.55426 -0.52766 -0.48183 -0.46984 -0.44515 -0.44146 -0.42826 -0.41967 -0.41239 -0.40665 -0.39594 -0.38337 -0.38104 -0.36412 -0.35504 -0.32869 -0.31958 -0.30897 -0.30382 -0.27306 -0.26342 -0.25827 -0.25426 -0.24416 -0.23646 -0.22899 -0.12457 -0.06247 -0.04970 -0.04750 -0.01603 0.01158 0.06836 0.08081 0.08931 0.09495 0.10465 0.11015 0.12238 0.13029 0.13493 0.13915 0.14233 0.14716 0.15767 0.17097 0.18453 0.19606 0.20081 0.20530 0.21614 0.24043 0.24317 0.25448 0.26672 0.28919 0.30428 0.31402 0.31895 0.33061 0.34320 0.34606 0.35722 0.35853 0.36394 0.38894 0.39401 0.39850 0.41296 0.43151 0.44267 0.46737 0.47338 0.49023 0.49598 0.51341 0.54231 0.55179 0.57516 0.59455 0.60522 0.61922 0.62108 0.63577 0.66423 0.67694 0.69743 0.70506 0.72282 0.74581 0.77811 0.79556 0.82676 0.85844 0.89384 0.90413 0.90993 0.93372 0.94871 0.95144 0.98824 1.01464 1.02495 1.04212 1.07854 1.08551 1.10779 1.13165 1.14242 1.16975 1.20931 1.24340 1.30201 1.33223 1.37990 1.42025 1.50161 1.65913 5.03345 5.05546 5.07359 7.21506 22.29535 22.49478 22.50831 22.54271 22.55119 22.62510 22.65366 22.66667 22.76554 41.38386 41.39866 41.48266 191.43018 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.31204 -18.80022 -18.78739 -18.78365 -9.96012 -9.95840 -9.92661 -9.91782 -9.91706 -9.91653 -9.91572 -9.91515 -9.91358 -7.90312 -5.92307 -5.92140 -5.92018 -0.99785 -0.91747 -0.89956 -0.78867 -0.73328 -0.71795 -0.68396 -0.66190 -0.60480 -0.56936 -0.55426 -0.52766 -0.48183 -0.46984 -0.44515 -0.44146 -0.42826 -0.41967 -0.41239 -0.40665 -0.39594 -0.38337 -0.38104 -0.36412 -0.35504 -0.32869 -0.31958 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24 H 1S 2S 25 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74109 1.22731 0.97803 1.00548 1.17174 0.52097 1.79647 1.79754 1.79569 0.20846 0.20975 0.20941 0.69951 0.69801 0.67877 0.31050 0.49727 0.39319 1.13270 0.85906 0.96635 0.95433 1.22723 1.06837 1.00818 0.43979 0.32951 0.41329 1.13290 0.85885 0.98493 1.01701 0.83123 1.21526 1.20613 0.27999 0.49473 0.48118 1.13288 0.85889 0.98125 1.02119 1.17589 1.17080 0.90877 0.46588 0.47910 0.33461 1.17426 0.81417 0.72408 0.67988 0.85952 0.89659 0.92578 0.08056 0.16289 0.22963 1.17443 0.81420 0.74657 0.62887 0.83939 0.78253 0.95721 0.08898 0.08875 0.17683 1.17443 0.81403 0.75750 0.38865 0.79720 0.86183 0.91406 0.12487 -0.06062 -0.25493 1.17439 0.81404 0.75270 0.55091 0.80295 0.88554 0.92379 0.19547 0.17311 0.08926 1.17441 0.81405 0.75315 0.55561 0.80150 0.87266 0.93335 0.20083 0.11989 0.20649 1.17442 0.81414 0.75539 0.52774 0.79263 0.87121 0.93958 0.18020 0.04655 0.14135 1.17442 0.81415 0.75552 0.52056 0.79562 0.88343 0.92335 0.20019 0.12789 0.03363 1.17431 0.81420 0.73949 0.80790 0.93856 0.78875 0.96036 0.18586 0.12998 0.19927 1.17442 0.81418 0.75450 0.53633 0.80120 0.89066 0.91059 0.22716 0.15622 -0.01248 0.51278 0.26051 0.50726 0.27494 0.51321 0.25258 0.50538 0.24346 0.51459 0.24074 0.51595 0.24735 0.51544 0.25024 0.51566 0.25399 0.49740 0.19162 0.50086 0.21824 0.49980 0.21240 0.51541 0.25106 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 S O O O C C C C C C C C C H H H H H H H H H H H H 1.060790 -0.398788 -0.502206 -0.529265 -0.547345 -0.297762 0.482983 -0.362149 -0.431943 -0.243207 -0.228763 -0.738679 -0.252786 0.226702 0.217804 0.234206 0.251157 0.244673 0.236700 0.234322 0.230347 0.310975 0.280903 0.287795 0.233536 0.00000 -1.57076455e+00 5.42871482e-01 -6.12274600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9925 1.3798 -1.5562 4.5018 -106.2709 -71.2215 -85.9026 0.1484 -3.5862 1.3075 -18.4726 16.5768 1.8957 0.1484 -3.5862 1.3075 -161.1859 -12.1331 -23.6264 -20.3952 12.5030 -8.2977 -46.9995 2.9835 -4.0758 2.1380 -2806.0690 -778.8703 -583.2676 47.4598 -171.4046 86.8391 -43.1357 -153.8139 -50.9612 -474.2985 -495.4669 -225.4030 -17.7991 -40.5926 34.1920 0 -972.9153319 7.412E-9 2.565E-5 -13.7339039,12.32448,1.409424,0.1103193,-2.6662237,0.9721117 C01[X(C9H12O3S1)] -1.5707646 0.5428715 -0.6122746 @ 0.000036199 0.000065753 -0.000065117 0.000029336 -0.000063875 -0.000004618 -0.000053308 -0.000005484 0.000046341 -0.000025612 0.000001950 0.000058171 -0.000026099 -0.000009841 -0.000034636 0.000054713 0.000079392 0.000020478 -0.000000842 -0.000007689 -0.000061379 -0.000010759 -0.000010065 0.000026790 0.000003545 0.000000296 0.000005348 -0.000002216 -0.000025544 0.000002451 0.000007322 -0.000013303 -0.000005612 -0.000017485 -0.000009844 -0.000019294 -0.000013259 -0.000001972 -0.000011572 0.000001245 0.000003185 0.000002832 0.000012964 0.000001100 0.000017384 0.000032892 0.000023769 -0.000017694 0.000023924 -0.000015191 0.000006104 0.000011390 -0.000006658 -0.000005221 0.000004051 -0.000007164 -0.000001333 -0.000009317 -0.000015972 -0.000005203 -0.000006148 -0.000009980 -0.000002368 -0.000007668 0.000018400 0.000026426 -0.000011190 0.000013435 0.000013332 -0.000017360 0.000014374 0.000011457 -0.000016319 -0.000019073 -0.000003065 188.15949999999992 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,7,3,4,2,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.1,11.1/rA:25SOO1O1CCC3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s7;s7;s8;s9;s1;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000146679 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.15949999999992 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,7,3,4,2,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.1,11.1/rA:25SOO1O1CCC3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s7;s7;s8;s9;s1;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13341.inp" -scrdir="/scratch/" chk=000146679-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 000146679 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 32 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000523 0.000106 0.070390 0.027947 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.803430e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 925.6532831023 162 372 162 53 53 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 25 25 25 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 0 188.15949999999992 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,7,3,4,2,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.1,11.1/rA:25SOO1O1CCC3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s7;s7;s8;s9;s1;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.895656 0.000000 1.612994 2.843602 0.000000 1.625604 2.858830 2.813231 0.000000 3.899358 2.471956 5.206629 4.018716 0.000000 2.839029 1.478876 3.953162 3.017092 1.544526 0.000000 3.898469 3.017684 5.413388 3.909027 1.523062 2.574014 0.000000 3.948930 3.689906 5.558471 3.434809 2.564764 3.173965 1.420567 0.000000 4.577715 3.692543 5.994041 4.912688 2.553734 3.667080 1.418537 2.438312 0.000000 4.658741 4.746235 6.245470 4.141824 3.864574 4.493205 2.463958 1.412997 2.818682 0.000000 5.206635 4.751597 6.639855 5.435784 3.860259 4.857891 2.466420 2.823263 1.414742 2.443849 0.000000 1.896842 2.850488 2.872215 2.895574 4.379822 3.926966 3.788871 3.868320 3.909105 4.072108 4.114136 0.000000 5.244857 5.202928 6.756853 5.106473 4.377459 5.198399 2.854477 2.453031 2.450745 1.415523 1.414382 4.193717 0.000000 4.424745 2.718725 5.560825 4.862906 1.104993 2.167946 2.163299 3.466182 2.622686 4.627146 4.035753 4.750855 4.859686 0.000000 4.744755 3.406731 6.043676 4.571892 1.109991 2.146516 2.175321 2.885052 3.280323 4.220358 4.502872 5.372047 4.884782 1.778048 0.000000 3.548097 2.085101 4.320628 3.785175 2.200100 1.105605 3.527513 4.198187 4.554536 5.555146 5.832549 4.832566 6.256503 2.496670 2.486251 0.000000 2.710718 2.125487 3.918287 2.289927 2.203703 1.109833 2.856516 2.926753 4.140574 4.222514 5.143520 3.994873 5.181047 3.101333 2.511923 1.797761 0.000000 3.922429 3.803212 5.479747 3.025720 2.778473 3.029455 2.184770 1.096132 3.436437 2.170678 3.919286 4.293861 3.440231 3.841214 2.842133 3.955372 2.439262 0.000000 4.993871 3.803038 6.244645 5.579840 2.749239 3.889574 2.175982 3.432699 1.096673 3.915344 2.177721 4.363137 3.442274 2.352381 3.512812 4.595486 4.602527 4.344894 0.000000 5.121930 5.497231 6.665471 4.321386 4.738140 5.199641 3.451958 2.174702 3.914274 1.095616 3.438785 4.621626 2.181167 5.595292 4.978805 6.245223 4.724222 2.490929 5.010937 0.000000 5.989702 5.506721 7.314703 6.383239 4.731431 5.753954 3.454887 3.919143 2.178538 3.439502 1.095904 4.690362 2.180808 4.710218 5.400173 6.680205 6.137749 5.015185 2.503930 4.348478 0.000000 2.439281 2.979028 3.758695 2.994291 3.837618 3.732236 2.945274 2.940756 3.015610 3.026587 3.103023 1.097619 3.109917 4.287903 4.779560 4.761510 3.777488 3.537299 3.652096 3.669524 3.784186 0.000000 2.441135 3.820208 3.082018 3.174972 5.386096 4.858790 4.708473 4.543194 4.826725 4.514203 4.802786 1.098977 4.648090 5.825527 6.328121 5.753286 4.759711 4.888184 5.355926 4.849663 5.323351 1.834690 0.000000 2.430614 2.887497 3.015872 3.766356 4.582007 4.184593 4.141072 4.546347 4.009319 4.813559 4.312009 1.097963 4.707356 4.698562 5.657036 4.966543 4.512046 5.072223 4.191840 5.495763 4.699893 1.826256 1.829482 0.000000 6.048329 6.189492 7.502595 5.878748 5.473142 6.259956 3.950156 3.446324 3.445393 2.183372 2.182860 4.814482 1.095683 5.934329 5.960263 7.329853 6.192432 4.343721 4.349060 2.516286 2.516745 3.794619 5.073726 5.332809 0.000000 C9H12O3S 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 0 188.15949999999992 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,7,3,4,2,1/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.1,11.1/rA:25SOO1O1CCC3C3C3C3C3CC3HHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s7;s7;s8;s9;s1;s10s11;s5;s5;s6;s6;s8;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1330215 0.4764760 0.4230550 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= 5671 NPrTT= 28274 LenC2= 5321 LenP2D= 17815. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.08D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -972.357033952370 -972.180154058097 0.176879894273 -972.082813044188 0.097341013909 -972.222682187276 -0.139869143089 -972.842014872883 -0.619332685606 -972.746472610584 0.095542262298 -972.831406289107 -0.084933678522 -972.906606193212 -0.075199904105 -972.915144713127 -0.008538519915 -972.915277608882 -0.000132895755 -972.915285845276 -0.000008236394 -972.915289467504 -0.000003622227 -972.915365691969 -0.000076224465 -972.915365805014 -0.000000113045 -972.915365490929 0.000000314085 -972.915365963735 -0.000000472805 -972.915365987063 -0.000000023328 -972.915365991107 -0.000000004044 -972.915365991607 -0.000000000500 -972.915365991651 -0.000000000044 -972.915365991626 0.000000000025 -972.915365992 21 9.690490917188e+02 -4.138805352324e+03 1.271187611512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338959. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.41D-15 1.28D-09 XBig12= 2.78D+02 6.67D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.41D-15 1.28D-09 XBig12= 2.25D+02 4.11D+00. 75 vectors produced by pass 2 Test12= 7.41D-15 1.28D-09 XBig12= 8.78D-01 1.44D-01. 75 vectors produced by pass 3 Test12= 7.41D-15 1.28D-09 XBig12= 5.71D-04 2.51D-03. 54 vectors produced by pass 4 Test12= 7.41D-15 1.28D-09 XBig12= 8.56D-08 4.06D-05. 6 vectors produced by pass 5 Test12= 7.41D-15 1.28D-09 XBig12= 4.97D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 7.41D-15 1.28D-09 XBig12= 8.32D-16 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 363 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.555 -12.150 130.256 -5.275 -1.521 116.763 247.937 -21.018 260.879 -2.901 -23.149 293.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1132.800S 2017-07-20T16:32:09.000+02:00 -88.31206 -18.80023 -18.78741 -18.78366 -9.96013 -9.95840 -9.92660 -9.91782 -9.91706 -9.91652 -9.91572 -9.91516 -9.91357 -7.90314 -5.92308 -5.92142 -5.92020 -0.99786 -0.91747 -0.89957 -0.78867 -0.73328 -0.71795 -0.68395 -0.66190 -0.60480 -0.56936 -0.55426 -0.52766 -0.48184 -0.46985 -0.44516 -0.44147 -0.42826 -0.41967 -0.41239 -0.40665 -0.39595 -0.38337 -0.38104 -0.36412 -0.35504 -0.32869 -0.31958 -0.30896 -0.30382 -0.27307 -0.26343 -0.25828 -0.25427 -0.24417 -0.23645 -0.22899 -0.12458 -0.06248 -0.04971 -0.04749 -0.01605 0.01153 0.06837 0.08081 0.08931 0.09495 0.10467 0.11014 0.12238 0.13030 0.13492 0.13914 0.14233 0.14717 0.15768 0.17098 0.18453 0.19605 0.20080 0.20530 0.21613 0.24042 0.24316 0.25448 0.26673 0.28921 0.30428 0.31402 0.31907 0.33067 0.34320 0.34608 0.35721 0.35852 0.36395 0.38895 0.39399 0.39855 0.41289 0.43153 0.44259 0.46735 0.47336 0.49022 0.49596 0.51341 0.54228 0.55176 0.57517 0.59454 0.60520 0.61923 0.62107 0.63575 0.66422 0.67692 0.69736 0.70505 0.72282 0.74583 0.77806 0.79556 0.82675 0.85839 0.89378 0.90413 0.90992 0.93373 0.94870 0.95144 0.98824 1.01465 1.02495 1.04209 1.07855 1.08551 1.10777 1.13169 1.14242 1.16976 1.20930 1.24338 1.30200 1.33224 1.37988 1.42025 1.50159 1.65911 5.03344 5.05543 5.07356 7.21503 22.29535 22.49478 22.50831 22.54271 22.55119 22.62510 22.65366 22.66667 22.76554 41.38384 41.39865 41.48264 191.43016 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 S O O O C C C C C C C C C H H H H H H H H H H H H 1.060272 -0.398766 -0.502150 -0.529161 -0.547468 -0.297169 0.483139 -0.362348 -0.431968 -0.243248 -0.228779 -0.738488 -0.252750 0.226687 0.217781 0.234151 0.250975 0.244646 0.236793 0.234336 0.230363 0.310944 0.280905 0.287779 0.233525 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O C C C C C C C C C 1.060272 -0.398766 -0.502150 -0.529161 -0.103000 0.187957 0.483139 -0.117702 -0.195175 -0.008912 0.001584 0.141140 -0.019225 0.00000 1.69467356e+00 -1.58247063e-01 -4.89314281e-01 1.29555065e+02 -1.21501803e+01 1.30256215e+02 -5.27462230e+00 -1.52108004e+00 1.16763344e+02 -8.9329 -0.0019 -0.0014 -0.0012 6.5032 11.7952 39.1943 44.1501 49.9725 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 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 38.5113 44.1209 49.6757 80.1245 123.4641 158.7247 176.3871 202.8632 232.8938 247.6681 272.8848 329.9705 343.9322 393.3176 400.1949 403.5562 478.3187 484.4359 577.4451 589.8036 616.8530 704.1427 748.9940 757.6453 824.1605 830.4381 856.7611 908.5813 917.5161 946.9503 972.7133 978.7255 990.7516 995.1220 997.4346 1027.3453 1033.7401 1043.7957 1095.6850 1172.1966 1187.2285 1194.5704 1213.4793 1223.1069 1313.2950 1318.8748 1345.6977 1355.7358 1381.6064 1411.0449 1415.2078 1437.6175 1455.4544 1458.0737 1485.3341 1590.6300 1612.6828 2967.6985 2978.9821 3035.4637 3041.9661 3056.8355 3120.9247 3127.7687 3138.5676 3149.1101 3165.4468 3185.2306 3192.8509 4.4320 5.3844 5.0638 5.4997 3.8874 1.1703 5.7964 3.0602 4.6525 3.3705 5.1408 2.5794 6.6827 5.8196 3.5416 2.8727 4.1572 5.1111 3.4365 6.9978 6.3729 2.0721 1.8847 2.3501 3.5019 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