Gaussian 09 GINC-KIMIK2063 CBGUSER 000284273 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 244.60690319999986 0 1 AuxInfo=1/0/N:13,12,11,10,15,9,8,14,1,3,7,6,4,5,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:22ClSFO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;;;s2;s7s8;s8;s9;s10;s11s12;s6s7;s1s14;s10;s11;s7;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29928.inp" -scrdir="/scratch/" chk=000284273.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 32 19 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 1 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 15 3 4 5 8 14 9 14 18 9 10 11 12 16 13 17 13 19 20 15 21 22 1.7675 1.5779 1.429 1.4486 1.6988 1.2107 1.4183 1.4178 1.0603 1.4126 1.4145 1.4179 1.3832 1.0987 1.384 1.0981 1.4101 1.0886 1.0933 1.5192 1.1111 1.1141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 9 9 14 2 2 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 6 6 7 1 1 1 14 14 21 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 4 5 8 5 8 8 14 18 18 9 10 10 8 11 11 12 16 16 13 17 17 13 19 19 12 20 20 7 15 15 14 21 22 21 22 22 103.5836 102.1339 102.9366 122.2539 112.6442 110.5043 125.5928 117.4635 116.8685 124.4672 116.6446 118.875 119.5308 120.953 119.5133 121.3282 119.0984 119.5728 120.2073 119.8968 119.8958 119.3824 120.7253 119.8922 120.6578 119.8673 119.4745 123.6919 122.5795 113.7023 109.9007 109.2563 108.9154 111.9931 109.4813 107.2146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 14 14 18 18 9 9 18 18 2 2 10 10 2 2 9 9 7 7 8 8 8 8 16 16 9 9 17 17 10 10 19 19 6 6 6 7 7 7 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 9 10 9 10 9 10 8 11 8 11 6 15 6 15 7 11 7 11 12 16 12 16 13 17 13 17 13 19 13 19 12 20 12 20 11 20 11 20 1 21 22 1 21 22 90.1328 -88.5321 -158.9552 22.3799 -18.2981 163.037 -169.4407 11.1744 13.8232 -165.5617 3.4612 -178.3633 -179.7854 -1.6098 4.2186 -176.3876 -177.1442 2.2496 177.3269 -2.958 -1.4161 178.299 177.8526 -2.2855 -1.5323 178.3295 -0.1768 179.94 -179.8907 0.2262 -0.0771 -179.8136 -179.9389 0.3245 0.9371 -179.3252 -179.1787 0.5589 -121.9157 116.4513 -2.328 59.8857 -61.7473 179.4735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 6328 NPrTT= 31709 LenC2= 5640 LenP2D= 18423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.95D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.01113 0.01491 0.01584 0.01654 0.01807 0.01850 0.02019 0.02033 0.02099 0.02123 0.02152 0.02207 0.02978 0.03371 0.06755 0.07409 0.10291 0.13485 0.15551 0.15787 0.15868 0.15968 0.16003 0.16039 0.16258 0.18537 0.21523 0.22009 0.22725 0.23090 0.23546 0.24505 0.24938 0.25038 0.25599 0.26726 0.28492 0.31032 0.31883 0.32385 0.33033 0.33817 0.34167 0.34429 0.34974 0.35919 0.38921 0.40403 0.40917 0.41910 0.42922 0.43925 0.47087 0.48427 0.52237 0.69509 0.75685 0.95072 1.01500 RFO step: Lambda=-1.72411930D-07. 1 2 0.00119803 0.00000097 0.00000090 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.55606 3.50655 3.02947 3.05556 3.52595 2.39340 2.67213 2.62653 1.96331 2.69760 2.65912 2.69699 2.65990 2.06898 2.65973 2.06178 2.67282 2.06632 2.06917 2.89192 2.08062 2.07687 1.85433 1.82791 1.71830 2.12754 1.94995 1.93213 2.20359 2.04625 2.03268 2.12316 1.99140 2.16822 2.12441 2.14215 2.01651 2.06998 2.09270 2.12049 2.11017 2.06014 2.11284 2.07669 2.09452 2.11193 2.12466 2.06968 2.08884 2.19368 2.03620 2.05298 2.02467 1.85575 1.86386 1.90560 1.89535 1.91674 1.46476 -1.64734 -2.87545 0.29563 -0.44338 2.72770 -3.01249 0.14601 0.17000 -2.95468 0.01115 3.12391 3.11213 -0.05830 0.05742 -3.09994 -3.11673 0.00910 3.11397 -0.03376 0.00274 3.13819 3.11729 -0.03373 -0.00837 3.12380 -0.01531 3.13563 3.13252 0.00028 -0.00395 -3.14082 -3.13583 0.01048 0.01622 -3.13015 -3.13482 0.00200 -2.95822 1.22956 -0.86005 0.20958 -1.88583 2.30775 -0.00009 0.00000 0.00008 0.00013 -0.00008 -0.00012 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00005 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00006 -0.00004 -0.00003 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00007 -0.00012 -0.00009 0.00004 0.00002 0.00000 0.00003 0.00000 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00015 -0.00017 0.00008 0.00009 0.00017 -0.00003 -0.00005 0.00005 -0.00004 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00006 -0.00002 -0.00002 -0.00004 -0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00003 -0.00007 0.00009 -0.00001 0.00006 -0.00005 -0.00006 0.00007 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00006 0.00018 -0.00012 -0.00011 -0.00002 -0.00001 0.00011 -0.00001 0.00004 0.00034 0.00035 0.00030 0.00030 0.00035 0.00035 -0.00025 -0.00020 -0.00003 0.00002 0.00012 0.00032 -0.00010 0.00010 0.00008 0.00004 0.00007 0.00003 -0.00006 -0.00003 -0.00005 -0.00002 -0.00004 0.00007 0.00000 0.00011 0.00004 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00012 -0.00010 -0.00002 -0.00003 0.00000 -0.00002 0.00127 0.00128 0.00118 0.00109 0.00111 0.00100 -0.00025 -0.00003 0.00015 0.00021 -0.00015 -0.00016 -0.00006 0.00009 0.00007 0.00008 0.00005 0.00002 -0.00010 0.00002 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00001 0.00003 -0.00008 0.00006 0.00020 -0.00007 -0.00003 -0.00002 0.00010 -0.00010 -0.00001 0.00012 -0.00003 -0.00009 0.00004 -0.00004 0.00000 0.00008 -0.00012 0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00002 -0.00003 0.00012 0.00010 -0.00023 0.00001 0.00010 0.00007 -0.00010 0.00005 -0.00014 0.00140 0.00155 0.00140 0.00155 0.00125 0.00140 -0.00106 -0.00117 -0.00111 -0.00123 -0.00011 -0.00050 -0.00005 -0.00044 -0.00008 0.00002 -0.00024 -0.00014 0.00002 -0.00017 0.00017 -0.00003 0.00018 0.00022 0.00007 0.00011 -0.00012 -0.00013 0.00007 0.00007 -0.00004 0.00002 -0.00008 -0.00002 0.00006 0.00001 0.00007 0.00001 -0.00102 -0.00108 -0.00088 -0.00066 -0.00072 -0.00053 -0.00010 -0.00020 0.00022 0.00030 0.00003 -0.00019 -0.00011 0.00014 0.00003 0.00006 0.00006 0.00004 -0.00007 0.00001 -0.00004 -0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00012 0.00005 0.00021 -0.00002 -0.00004 -0.00002 0.00009 -0.00013 0.00003 0.00009 -0.00010 0.00000 0.00003 0.00001 -0.00004 0.00002 -0.00006 0.00004 0.00001 -0.00002 0.00001 -0.00003 0.00006 -0.00003 0.00003 0.00001 -0.00004 0.00006 0.00028 -0.00034 -0.00010 0.00008 0.00006 0.00001 0.00004 -0.00009 0.00174 0.00189 0.00170 0.00185 0.00160 0.00175 -0.00130 -0.00137 -0.00114 -0.00121 0.00002 -0.00017 -0.00015 -0.00034 -0.00001 0.00005 -0.00018 -0.00011 -0.00003 -0.00020 0.00012 -0.00004 0.00014 0.00028 0.00007 0.00022 -0.00008 -0.00010 0.00009 0.00007 -0.00004 0.00003 -0.00020 -0.00012 0.00005 -0.00003 0.00007 -0.00001 0.00025 0.00021 0.00029 0.00043 0.00038 0.00047 3.55596 3.50635 3.02969 3.05586 3.52598 2.39321 2.67202 2.62666 1.96335 2.69766 2.65918 2.69703 2.65984 2.06899 2.65969 2.06177 2.67286 2.06633 2.06917 2.89191 2.08061 2.07688 1.85421 1.82796 1.71851 2.12753 1.94991 1.93210 2.20368 2.04612 2.03271 2.12325 1.99130 2.16822 2.12444 2.14217 2.01647 2.07000 2.09264 2.12053 2.11018 2.06012 2.11285 2.07667 2.09458 2.11190 2.12469 2.06969 2.08879 2.19374 2.03648 2.05263 2.02456 1.85583 1.86392 1.90561 1.89538 1.91665 1.46650 -1.64545 -2.87375 0.29748 -0.44178 2.72945 -3.01379 0.14464 0.16886 -2.95589 0.01117 3.12374 3.11198 -0.05864 0.05741 -3.09988 -3.11691 0.00899 3.11394 -0.03396 0.00286 3.13815 3.11742 -0.03345 -0.00829 3.12402 -0.01539 3.13553 3.13261 0.00034 -0.00400 -3.14080 -3.13603 0.01036 0.01627 -3.13017 -3.13475 0.00200 -2.95797 1.22976 -0.85975 0.21001 -1.88545 2.30822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000033 0.006172 0.001198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.612642e-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 1 2 2 2 2 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 15 3 4 5 8 14 9 14 18 9 10 11 12 16 13 17 13 19 20 15 21 22 1.8818 1.8556 1.6031 1.6169 1.8659 1.2665 1.414 1.3899 1.0389 1.4275 1.4071 1.4272 1.4076 1.0949 1.4075 1.091 1.4144 1.0935 1.095 1.5303 1.101 1.099 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 3 4 4 5 9 9 14 2 2 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 6 6 7 1 1 1 14 14 21 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 4 5 8 5 8 8 14 18 18 9 10 10 8 11 11 12 16 16 13 17 17 13 19 19 12 20 20 7 15 15 14 21 22 21 22 22 106.2453 104.7315 98.4515 121.8993 111.7241 110.7027 126.2561 117.2412 116.4643 121.648 114.0988 124.2297 121.7196 122.7363 115.5376 118.6011 119.9026 121.4953 120.9036 118.0374 121.0568 118.9857 120.0074 121.0046 121.734 118.5838 119.6816 125.6886 116.6654 117.6268 116.0049 106.3264 106.7914 109.1827 108.5953 109.8212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 3 3 4 4 5 5 14 14 18 18 9 9 18 18 2 2 10 10 2 2 9 9 7 7 8 8 8 8 16 16 9 9 17 17 10 10 19 19 6 6 6 7 7 2 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 9 10 9 10 9 10 8 11 8 11 6 15 6 15 7 11 7 11 12 16 12 16 13 17 13 17 13 19 13 19 12 20 12 20 11 20 11 20 1 21 22 1 21 83.9248 -94.3857 -164.7509 16.9386 -25.4036 156.2859 -172.6029 8.3659 9.7403 -169.2909 0.6391 178.9869 178.312 -3.3402 3.2899 -177.6133 -178.5755 0.5214 178.4175 -1.9344 0.157 179.8051 178.6073 -1.9329 -0.4794 178.9805 -0.8774 179.6581 179.4804 0.0159 -0.2264 -179.956 -179.6699 0.6006 0.9292 -179.3441 -179.6118 0.1149 -169.4934 70.4483 -49.2771 12.0082 -108.0501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.60690319999986 AuxInfo=1/0/N:13,12,11,10,15,9,8,14,1,3,7,6,4,5,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:22ClSFO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;;;s2;s7s8;s8;s9;s10;s11s12;s6s7;s1s14;s10;s11;s7;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.274188 0.000000 6.032302 1.577857 0.000000 6.426406 1.429041 2.364519 0.000000 4.103827 1.448633 2.355649 2.519973 0.000000 3.644744 5.307022 5.650100 6.634942 4.959379 0.000000 3.085881 3.079103 3.687101 4.416500 2.670047 2.319565 0.000000 5.233923 1.698832 2.564341 2.607212 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152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97384 1.01200 1.08636 0.92007 1.80308 1.80024 1.78514 0.22744 0.22739 0.22847 0.92569 0.89300 0.70329 0.97218 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0.92274 0.95998 0.72325 -0.04574 0.14492 0.22203 1.17451 0.81411 0.79465 0.21113 0.86761 0.88341 0.75071 0.04189 0.00898 0.15921 1.17427 0.81407 0.72254 0.86345 0.94681 0.92440 0.80072 0.23282 0.21963 0.07691 0.50711 0.21370 0.49906 0.18439 0.45576 0.14302 0.51557 0.23248 0.51464 0.23793 0.50168 0.20852 0.49924 0.19919 -0.1736 3.6427 0.6164 3.6986 -98.2075 -105.6851 -104.8793 -14.6821 4.0926 -4.7790 4.7165 -2.7611 -1.9553 -14.6821 4.0926 -4.7790 -32.9430 120.9344 14.5401 -22.1162 41.6356 23.8434 -4.5514 18.6313 6.8500 -7.7814 -3042.7098 -1643.8253 -334.8485 -62.7804 124.5004 -18.6761 -75.7326 57.1212 -41.2988 -863.5774 -604.3470 -362.2366 -75.0078 12.8095 10.1713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.60690319999986 AuxInfo=1/0/N:13,12,11,10,15,9,8,14,1,3,7,6,4,5,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:22ClSFO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;;;s2;s7s8;s8;s9;s10;s11s12;s6s7;s1s14;s10;s11;s7;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.736379 0.000000 5.137498 1.855588 0.000000 6.159505 1.603126 2.770847 0.000000 3.368818 1.616933 2.753834 2.814963 0.000000 4.056388 5.479818 5.743507 6.971118 5.170168 0.000000 3.049930 3.174463 3.727070 4.697615 2.845528 2.364283 0.000000 5.103189 1.865853 2.818214 2.875019 2.868620 4.382303 2.481895 0.000000 4.418509 2.883448 3.565336 4.180863 3.255380 2.967144 1.414032 1.427506 0.000000 6.504106 2.757812 3.569372 3.067858 4.070324 5.378606 3.791373 1.407144 2.505528 0.000000 5.495019 4.171298 4.736415 5.277801 4.667688 2.857913 2.493791 2.414790 1.427183 2.837054 0.000000 7.251820 4.088746 4.745948 4.461286 5.256580 5.302953 4.297996 2.420244 2.884483 1.407561 2.464873 0.000000 6.804137 4.628547 5.209014 5.379436 5.479598 4.198112 3.773699 2.766642 2.465997 2.431302 1.407466 1.414393 0.000000 2.899709 4.535814 4.872593 6.079533 4.012195 1.266535 1.389898 3.788049 2.501182 5.002035 3.013606 5.257876 4.418681 0.000000 1.881788 5.252198 5.486743 6.814915 4.310445 2.384473 2.499277 4.965177 3.853427 6.288699 4.534698 6.702791 5.936383 1.530337 0.000000 7.134572 2.817932 3.618114 2.536303 4.310603 6.412381 4.653026 2.171370 3.482725 1.094856 3.931513 2.188640 3.437178 5.940185 7.133629 0.000000 5.462162 5.044652 5.513209 6.264217 5.300216 2.112117 2.714400 3.405440 2.165889 3.928042 1.091045 3.454919 2.180766 2.689656 4.188674 5.022458 0.000000 2.446390 2.684244 3.348688 4.225935 1.939400 3.248554 1.038941 2.662146 2.103285 4.064103 3.399496 4.846601 4.563404 2.073219 2.598482 4.743599 3.733405 0.000000 8.335397 4.928158 5.535773 5.021443 6.202104 6.306364 5.391387 3.415988 3.977916 2.171706 3.455752 1.093451 2.188479 6.331805 7.789122 2.526428 4.359810 5.922463 0.000000 7.643927 5.723212 6.240450 6.433532 6.546327 4.596033 4.648118 3.861543 3.446389 3.424323 2.157445 2.175594 1.094957 5.070115 6.598079 4.348114 2.494362 5.516366 2.519878 0.000000 2.432739 5.731986 5.611651 7.325659 4.880929 2.762015 3.134611 5.502760 4.420026 6.808345 5.054718 7.212812 6.434366 2.159039 1.101019 7.640221 4.669641 3.246628 8.287861 7.063159 0.000000 2.438015 6.130046 6.524607 7.650256 5.124984 2.612718 3.271503 5.733555 4.540187 7.008474 5.027159 7.305838 6.424731 2.149988 1.099031 7.895224 4.516865 3.446137 8.373834 6.978010 1.800205 0.000000 0.5864001 0.3814553 0.2498541 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= 177 177 177 177 177 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 6328 NPrTT= 31709 LenC2= 5598 LenP2D= 18128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.51D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1545.64493551464 -1544.98973108581 0.655204428836 -1545.71643719078 -0.726706104972 -1546.03821538565 -0.321778194867 -1546.15353650648 -0.115321120833 -1546.20727547716 -0.053738970677 -1546.21401362848 -0.006738151323 -1546.21558076933 -0.001567140853 -1546.21576613106 -0.000185361726 -1546.21579464469 -0.000028513628 -1546.21579983546 -0.000005190770 -1546.21589263908 -0.000092803618 -1546.21589277159 -0.000000132513 -1546.21589275957 0.000000012015 -1546.21589295845 -0.000000198878 -1546.21589298176 -0.000000023309 -1546.21589298303 -0.000000001269 -1546.21589298316 -0.000000000135 -1546.21589298318 -0.000000000012 -1546.21589298319 -0.000000000016 -1546.21589298 20 1.542954535547e+03 -6.204977143129e+03 1.838700672193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.82907929e-02 1.43314233e+00 2.42525930e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 16 9 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.006313033 -0.022134850 -0.040920427 0.025571236 0.088210348 -0.012554806 -0.021084745 -0.020400699 0.143232418 -0.167299143 -0.060237182 -0.090086087 0.155211134 -0.081337249 -0.039641823 0.018531369 0.069069653 0.019691466 0.009573217 -0.010635087 -0.002621211 -0.006232966 0.072601795 -0.005109652 0.026747092 -0.011737815 0.003709081 -0.013296034 -0.016509048 -0.000649548 0.014035650 0.005584668 0.000618068 -0.002570172 0.013378492 -0.000975290 -0.010629307 0.008369764 -0.000402263 -0.026161617 -0.060001389 -0.012636036 0.011476094 0.010212025 0.041218007 0.001930205 -0.000206278 0.000315991 -0.004708104 -0.005594583 -0.000602511 -0.002744308 0.017606798 0.004960028 -0.003601530 0.000435024 -0.000350570 0.000926164 0.001032583 -0.000092263 -0.002076178 0.003066642 -0.004236014 -0.009911092 -0.000773614 -0.002866558 0.167299143 0.043359176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1546.32162125162 -1546.32167143315 -0.000050181524 -1546.32167015981 0.000001273342 -1546.32167169010 -0.000001530297 -1546.32169584734 -0.000024157235 -1546.32169337210 0.000002475238 -1546.32169624124 -0.000002869137 -1546.32169610169 0.000000139551 -1546.32169631451 -0.000000212829 -1546.32169631832 -0.000000003802 -1546.32169631899 -0.000000000670 -1546.32169631908 -0.000000000090 -1546.32169631907 0.000000000005 -1546.32169631911 -0.000000000035 -1546.32169632 14 1.540864180178e+03 -6.121241902195e+03 1.798702270134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716178 -88.356079 -24.270604 -18.826361 -18.824835 -18.782329 -14.080994 -10.051439 -10.019700 -10.002803 -9.987063 -9.966311 -9.955005 -9.952375 -9.947841 -9.194754 -7.946706 -7.020701 -7.007128 -7.006183 -5.966636 -5.965007 -5.963864 -1.074188 -1.011113 -0.996571 -0.945551 -0.908129 -0.832777 -0.797213 -0.755399 -0.731908 -0.681027 -0.666178 -0.623857 -0.594946 -0.564126 -0.532758 -0.505935 -0.484682 -0.473936 -0.464690 -0.457283 -0.454076 -0.439005 -0.428950 -0.407585 -0.402809 -0.382474 -0.376811 -0.366165 -0.363092 -0.340959 -0.334484 -0.323949 -0.314419 -0.302108 -0.299064 -0.294258 -0.285844 -0.281360 -0.275766 -0.245964 -0.245142 -0.166680 -0.118823 -0.095723 -0.073742 -0.055883 -0.042304 -0.032009 -0.017541 0.059021 0.065395 0.088298 0.095083 0.113660 0.118433 0.121304 0.142023 0.151407 0.160323 0.163251 0.193619 0.205987 0.222194 0.225508 0.243731 0.247533 0.258291 0.267579 0.275154 0.293125 0.305652 0.307580 0.323416 0.328735 0.333988 0.343687 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22401 0.97446 1.01143 1.08905 0.92556 1.80173 1.78527 1.79998 0.22746 0.22899 0.22782 0.90863 0.69738 0.88516 0.95430 0.63851 0.90634 0.74109 1.22730 0.97841 1.00455 1.17125 0.54534 1.79649 1.79796 1.79515 0.20757 0.20871 0.20980 0.71068 0.71610 0.66359 0.22590 0.45207 0.47152 1.13116 0.86130 1.02725 0.95660 1.39053 1.38570 1.06988 0.54193 0.54412 0.42646 1.13291 0.85878 0.99135 1.01259 0.90573 1.22567 1.11769 0.31527 0.47283 0.43058 1.13288 0.85882 0.98539 1.01591 0.91426 1.19846 1.14576 0.31145 0.47192 0.45636 1.13254 0.85916 0.97587 0.86617 1.29089 1.05019 1.03071 0.42844 0.23251 0.37359 1.15912 0.83111 0.82304 0.75071 0.95973 1.03761 1.12899 0.10491 0.23043 0.43779 1.17437 0.81381 0.73896 0.69640 0.94670 0.74184 0.90106 0.07476 -0.02669 0.28646 1.17438 0.81400 0.76686 0.30773 0.84199 0.92019 0.80618 -0.15271 -0.21893 0.16911 1.17439 0.81404 0.75771 0.54794 0.93152 0.93032 0.75171 0.09679 0.00416 0.20630 1.17436 0.81405 0.75630 0.55286 0.97202 0.88612 0.76399 0.11995 0.03651 0.22586 1.17440 0.81416 0.75596 0.53636 0.93976 0.90626 0.76465 0.10264 0.01090 0.22852 1.17444 0.81408 0.76075 0.54386 0.91082 0.95553 0.72900 -0.04364 0.14192 0.22344 1.17455 0.81416 0.79590 0.22819 0.86595 0.87050 0.74111 0.08546 0.00071 0.15083 1.17442 0.81403 0.73066 0.84644 0.92991 0.73445 0.94744 0.19741 0.07488 0.23724 0.50537 0.20410 0.50127 0.17469 0.46235 0.15567 0.51245 0.23407 0.51299 0.24125 0.50297 0.19484 0.50330 0.19679 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 Cl S F O O O N C C C C C C C C H H H H H H H -0.029932 1.076513 -0.334933 -0.463403 -0.491215 -0.240063 -0.463454 -0.347682 0.571203 -0.214880 -0.302005 -0.233601 -0.210203 0.272656 -0.686889 0.290528 0.324040 0.381987 0.253477 0.245761 0.302188 0.299907 0.00000 -1.67512283e-02 1.93188594e+00 -1.67151854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0426 4.9104 -0.4249 4.9289 -95.1434 -109.2250 -105.9275 -13.6493 2.3043 -2.7145 8.2886 -5.7931 -2.4955 -13.6493 2.3043 -2.7145 -7.8082 162.5645 1.6504 -29.1558 60.5603 5.5753 5.1572 34.6687 1.2256 -8.1004 -2833.3369 -1985.5059 -282.0250 17.8710 -84.0079 68.1812 -76.0819 -87.0203 -66.2428 -933.9433 -562.5850 -425.0830 -73.1440 -46.2445 36.2529 0 -1546.3216963 4.338E-9 5.378E-5 6.1623745,-4.3069987,-1.8553758,-10.1479468,1.713174,-2.0181309 C01 [X(C8H7Cl1F1N1O3S1)] -0.0167512 1.9318859 -0.1671519 @ -0.000016125 0.000087922 0.000027562 -0.000014998 0.000171095 0.000102540 -0.000028388 -0.000011970 -0.000006384 -0.000060895 -0.000025349 -0.000056272 0.000114670 -0.000051776 -0.000046887 -0.000034097 -0.000110481 -0.000032543 0.000005461 0.000016773 -0.000002044 -0.000015318 -0.000146290 -0.000051017 0.000003421 0.000009016 -0.000031086 0.000011859 0.000119149 0.000049985 -0.000009756 -0.000011319 0.000009415 -0.000008902 -0.000049185 -0.000010764 0.000021829 0.000001916 0.000012531 0.000034525 0.000170656 0.000055494 -0.000014410 -0.000135580 -0.000027800 -0.000001157 -0.000014843 -0.000010512 0.000013015 0.000002446 0.000002046 -0.000018345 -0.000029127 0.000014872 0.000005395 0.000004241 -0.000005191 0.000001713 -0.000003290 0.000000170 -0.000003616 0.000011612 0.000002529 0.000014120 -0.000005616 0.000003358 244.60690319999986 AuxInfo=1/0/N:13,12,11,10,15,9,8,14,1,3,7,6,4,5,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:22ClSFO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;;;s2;s7s8;s8;s9;s10;s11s12;s6s7;s1s14;s10;s11;s7;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000284273 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H7ClFNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.60690319999986 0 1 AuxInfo=1/0/N:13,12,11,10,15,9,8,14,1,3,7,6,4,5,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:22ClSFO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;;;s2;s7s8;s8;s9;s10;s11s12;s6s7;s1s14;s10;s11;s7;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30662.inp" -scrdir="/scratch/" chk=000284273-Freq.chk nprocshared=4 mem=3GB #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 000284273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 32 19 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 1 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000200 0.000062 0.164136 0.033228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.941837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1235.3537595077 180 412 180 64 64 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 22 22 22 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 0 244.60690319999986 AuxInfo=1/0/N:13,12,11,10,15,9,8,14,1,3,7,6,4,5,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:22ClSFO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;;;s2;s7s8;s8;s9;s10;s11s12;s6s7;s1s14;s10;s11;s7;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.736380 0.000000 5.137498 1.855588 0.000000 6.159505 1.603126 2.770847 0.000000 3.368819 1.616933 2.753834 2.814963 0.000000 4.056388 5.479818 5.743506 6.971116 5.170168 0.000000 3.049930 3.174464 3.727070 4.697615 2.845527 2.364282 0.000000 5.103189 1.865853 2.818214 2.875018 2.868620 4.382302 2.481895 0.000000 4.418509 2.883448 3.565336 4.180863 3.255379 2.967143 1.414033 1.427506 0.000000 6.504106 2.757812 3.569372 3.067858 4.070323 5.378606 3.791374 1.407144 2.505528 0.000000 5.495019 4.171299 4.736415 5.277801 4.667687 2.857912 2.493791 2.414790 1.427183 2.837054 0.000000 7.251821 4.088747 4.745949 4.461287 5.256580 5.302953 4.297997 2.420245 2.884483 1.407561 2.464874 0.000000 6.804137 4.628548 5.209014 5.379435 5.479598 4.198112 3.773700 2.766642 2.465997 2.431302 1.407467 1.414392 0.000000 2.899708 4.535814 4.872593 6.079533 4.012195 1.266535 1.389897 3.788050 2.501183 5.002036 3.013606 5.257876 4.418682 0.000000 1.881788 5.252198 5.486743 6.814915 4.310445 2.384473 2.499277 4.965177 3.853427 6.288699 4.534699 6.702791 5.936383 1.530337 0.000000 7.134572 2.817933 3.618114 2.536303 4.310603 6.412380 4.653026 2.171371 3.482725 1.094857 3.931513 2.188640 3.437178 5.940186 7.133630 0.000000 5.462161 5.044652 5.513208 6.264216 5.300215 2.112116 2.714400 3.405440 2.165888 3.928042 1.091045 3.454918 2.180767 2.689656 4.188674 5.022458 0.000000 2.446390 2.684244 3.348688 4.225934 1.939400 3.248553 1.038941 2.662146 2.103285 4.064103 3.399496 4.846601 4.563404 2.073219 2.598482 4.743600 3.733405 0.000000 8.335398 4.928159 5.535774 5.021444 6.202104 6.306364 5.391388 3.415989 3.977916 2.171706 3.455753 1.093451 2.188479 6.331806 7.789123 2.526429 4.359810 5.922464 0.000000 7.643927 5.723213 6.240450 6.433532 6.546327 4.596033 4.648119 3.861543 3.446389 3.424322 2.157445 2.175593 1.094957 5.070116 6.598079 4.348114 2.494362 5.516366 2.519878 0.000000 2.432740 5.731986 5.611652 7.325659 4.880929 2.762015 3.134611 5.502760 4.420027 6.808346 5.054718 7.212812 6.434367 2.159039 1.101020 7.640222 4.669641 3.246628 8.287862 7.063159 0.000000 2.438015 6.130046 6.524607 7.650256 5.124984 2.612718 3.271503 5.733555 4.540188 7.008474 5.027159 7.305839 6.424731 2.149988 1.099031 7.895225 4.516865 3.446136 8.373835 6.978010 1.800205 0.000000 C8H7ClFNO3S 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 0 244.60690319999986 AuxInfo=1/0/N:13,12,11,10,15,9,8,14,1,3,7,6,4,5,2/E:(13,14)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,12.1,13.1,14.1/rA:22ClSFO1O1O1NC3C3C3C3C3C3C3CHHHHHHH/rB:;s2;s2;s2;;;s2;s7s8;s8;s9;s10;s11s12;s6s7;s1s14;s10;s11;s7;s12;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5864002 0.3814552 0.2498541 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= 6328 NPrTT= 31709 LenC2= 5598 LenP2D= 18128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.51D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1545.67827409568 -1544.70892821028 0.969345885399 -1545.51259912480 -0.803670914514 -1543.03881925254 2.473779872260 -1546.11399764296 -3.075178390423 -1546.12581848498 -0.011820842023 -1546.30313362106 -0.177315136079 -1546.31532174208 -0.012188121017 -1546.32085116612 -0.005529424044 -1546.32145329656 -0.000602130436 -1546.32153799759 -0.000084701031 -1546.32155706667 -0.000019069082 -1546.32157320737 -0.000016140701 -1546.32167251766 -0.000099310288 -1546.32167092917 0.000001588488 -1546.32167270482 -0.000001775651 -1546.32167276904 -0.000000064216 -1546.32167292864 -0.000000159600 -1546.32167295115 -0.000000022509 -1546.32167295489 -0.000000003744 -1546.32167295506 -0.000000000171 -1546.32167295506 0.000000000008 -1546.32167295508 -0.000000000025 -1546.32167296 23 1.540864280886e+03 -6.121242215790e+03 1.798702502441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 402653184 MDV= 269844744 LenX= 269844744 LenY= 269811903 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= 16290 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661774. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.08D-14 1.45D-09 XBig12= 5.13D+02 9.37D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.45D-09 XBig12= 3.87D+02 4.18D+00. 66 vectors produced by pass 2 Test12= 1.08D-14 1.45D-09 XBig12= 1.82D+00 3.31D-01. 66 vectors produced by pass 3 Test12= 1.08D-14 1.45D-09 XBig12= 2.05D-03 1.09D-02. 60 vectors produced by pass 4 Test12= 1.08D-14 1.45D-09 XBig12= 8.41D-07 8.92D-05. 17 vectors produced by pass 5 Test12= 1.08D-14 1.45D-09 XBig12= 9.24D-11 8.28D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.45D-09 XBig12= 1.18D-14 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 8.35D-15 Solved reduced A of dimension 344 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.339 -2.454 168.568 6.275 5.610 71.229 405.540 16.721 368.481 14.371 27.351 154.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT994S 2018-03-30T03:00:54.000+02:00 -100.71617 -88.35608 -24.27060 -18.82636 -18.82483 -18.78233 -14.08099 -10.05144 -10.01970 -10.00280 -9.98706 -9.96631 -9.95500 -9.95237 -9.94784 -9.19474 -7.94670 -7.02069 -7.00712 -7.00617 -5.96663 -5.96501 -5.96386 -1.07419 -1.01111 -0.99657 -0.94555 -0.90813 -0.83277 -0.79721 -0.75540 -0.73191 -0.68103 -0.66618 -0.62386 -0.59494 -0.56413 -0.53276 -0.50593 -0.48468 -0.47393 -0.46469 -0.45728 -0.45408 -0.43900 -0.42895 -0.40758 -0.40281 -0.38247 -0.37681 -0.36616 -0.36309 -0.34096 -0.33448 -0.32395 -0.31442 -0.30211 -0.29906 -0.29426 -0.28584 -0.28136 -0.27576 -0.24596 -0.24514 -0.16668 -0.11882 -0.09572 -0.07374 -0.05588 -0.04230 -0.03201 -0.01755 0.05902 0.06540 0.08830 0.09508 0.11366 0.11844 0.12131 0.14202 0.15140 0.16033 0.16325 0.19363 0.20599 0.22219 0.22547 0.24371 0.24753 0.25829 0.26759 0.27515 0.29318 0.30567 0.30758 0.32342 0.32875 0.33396 0.34368 0.35204 0.35584 0.36397 0.38133 0.38641 0.40222 0.40872 0.42543 0.45195 0.46594 0.46957 0.48026 0.50653 0.53220 0.54103 0.56140 0.56802 0.57884 0.59000 0.60932 0.62535 0.64512 0.65382 0.67568 0.68500 0.70024 0.72093 0.75006 0.75256 0.76602 0.77991 0.79390 0.83363 0.85675 0.87883 0.88688 0.89742 0.91074 0.91779 0.93992 0.94489 0.96525 0.99152 1.02494 1.03676 1.05290 1.10508 1.12930 1.14011 1.19912 1.22855 1.30313 1.36310 1.38624 1.44650 1.46149 1.65592 1.73633 4.96410 5.01761 5.06049 5.87646 5.89907 5.91974 7.25904 8.68578 22.23883 22.36517 22.50205 22.53086 22.54954 22.61348 22.63094 22.72731 31.46841 41.38335 41.40063 41.50630 52.84428 191.48839 217.56512 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 Cl S F O O O N C C C C C C C C H H H H H H H -0.029890 1.076344 -0.334921 -0.463370 -0.491236 -0.240033 -0.463558 -0.347547 0.571251 -0.214844 -0.302001 -0.233536 -0.210274 0.272610 -0.686902 0.290559 0.324041 0.381985 0.253454 0.245791 0.302185 0.299892 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl S F O O O N C C C C C C C C -0.029890 1.076344 -0.334921 -0.463370 -0.491236 -0.240033 -0.081573 -0.347547 0.571251 0.075715 0.022039 0.019918 0.035517 0.272610 -0.084825 0.00000 -3.97399146e-01 1.86950725e+00 -3.26575478e-01 1.84338744e+02 -2.45371674e+00 1.68567629e+02 6.27497895e+00 5.61034587e+00 7.12292307e+01 -11.0674 -6.2084 0.0019 0.0022 0.0030 0.7741 14.6399 23.5853 69.6863 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 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 14.5090 23.3553 69.6839 86.0773 96.7943 100.8639 157.5747 184.2546 198.7252 221.0290 259.4686 281.1264 287.6096 326.0878 384.7554 400.8664 443.4643 449.2281 480.0821 522.3658 556.1391 574.8747 627.1509 672.0343 710.4641 715.8451 773.1572 835.8569 838.5705 861.0838 889.6203 912.7111 938.1279 969.9175 975.4220 985.2504 1011.0815 1045.7161 1128.7978 1162.0936 1178.0367 1220.6272 1248.0084 1267.7119 1307.8846 1365.1233 1419.1800 1426.8256 1464.0100 1531.4292 1571.1118 1601.0580 1618.0461 3064.2112 3146.6418 3149.9214 3156.8386 3179.9371 3193.1127 3253.2445 7.2251 13.7065 3.6490 8.1123 6.9894 8.0137 13.2670 6.4002 9.5271 9.2787 10.5985 6.8162 14.2014 7.7112 11.8128 8.7630 6.8037 5.2998 6.8542 3.5696 13.9260 3.2521 6.2484 6.9094 5.8288 4.4959 1.2281 7.1693 4.5802 1.3930 1.3428 1.7028 6.1876 1.4035 6.8984 11.1989 1.3456 2.0934 1.7046 1.1212 1.0680 3.9343 1.5622 1.1988 2.0461 4.9102 1.1437 2.3192 2.5897 2.5401 4.2560 5.4863 4.0217 1.0576 1.1076 1.0875 1.0920 1.0979 1.0958 1.0811 0.0009 0.0044 0.0104 0.0354 0.0386 0.0480 0.1941 0.1280 0.2217 0.2671 0.4204 0.3174 0.6921 0.4831 1.0303 0.8297 0.7883 0.6302 0.9308 0.5739 2.5377 0.6332 1.4480 1.8385 1.7335 1.3574 0.4325 2.9511 1.8976 0.6086 0.6261 0.8357 3.2085 0.7779 3.8671 6.4050 0.8104 1.3487 1.2797 0.8921 0.8732 3.4537 1.4336 1.1351 2.0621 5.3913 1.3571 2.7819 3.2703 3.5099 6.1896 8.2859 6.2036 5.8506 6.4613 6.3572 6.4116 6.5412 6.5830 6.7414 0.3251 0.5227 14.1978 2.1678 0.3944 0.6191 14.1117 2.0957 0.5541 0.5652 9.8642 0.4511 4.6080 4.3168 7.6525 11.7490 20.3810 45.6431 18.7664 19.3006 128.9875 2.0266 5.1625 13.0066 39.2202 20.9048 81.6626 49.6421 16.0723 70.4326 6.4321 28.7135 11.7379 6.3690 22.1260 75.3599 3.7251 6.6270 7.2005 3.7194 4.4102 34.9267 2.0181 17.8513 135.6515 136.6317 22.6816 5.6582 53.0434 377.3632 275.3235 83.7220 73.9528 2.7838 0.3634 8.5952 1.4181 8.0428 12.7428 141.7247 17 16 9 8 8 8 7 6 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