Gaussian 09 GINC-KIMIK2024 CBGUSER 000224587 EM64L-G09RevD.01 2-Dec-2017 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 256.4720999999999 0 1 AuxInfo=1/0/N:15,13,12,14,6,8,10,11,7,9,1,2,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:21ClClClON2C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s5s6;s1s6;s4s8;s2s7;s3s9s10;s6;s12;s5s13;s4;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7770.inp" -scrdir="/scratch/" chk=000224587.chk nprocshared=4 mem=7GB #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 000224587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 5 5 6 6 6 7 8 9 10 12 12 13 13 14 15 15 15 8 10 11 9 15 7 14 7 8 12 10 9 11 11 13 16 14 17 18 19 20 21 1.7081 1.701 1.701 1.3795 1.4562 1.3877 1.3296 1.427 1.4276 1.4302 1.4398 1.3804 1.432 1.3762 1.372 1.0925 1.4335 1.0886 1.0989 1.0974 1.0934 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 7 8 5 5 6 1 1 6 4 4 8 2 2 7 3 3 9 6 6 13 12 12 14 5 5 13 4 4 4 19 19 20 4 5 6 6 6 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 15 14 8 12 12 6 10 10 6 9 9 8 11 11 7 11 11 9 10 10 13 16 16 14 17 17 13 18 18 19 20 21 20 21 21 114.0965 118.4149 118.6501 117.7568 123.593 121.9611 118.3146 119.7242 120.2729 118.9655 120.7609 120.4915 118.7588 120.5481 119.3746 120.4937 120.1316 117.9924 121.8343 120.172 119.6213 119.4046 120.974 119.0962 121.6596 119.2442 123.1493 116.8338 120.0169 101.4527 110.1611 109.7866 111.2909 111.3751 112.2568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 14 14 7 7 8 8 12 12 7 7 12 12 7 7 8 8 5 5 6 6 1 1 6 6 4 4 8 8 2 2 7 7 6 6 16 16 12 12 17 17 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 9 9 15 15 15 7 7 14 14 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 8 11 19 20 21 6 10 13 18 5 10 5 10 1 9 1 9 13 16 13 16 2 11 2 11 4 11 4 11 3 10 3 10 3 9 3 9 14 17 14 17 5 18 5 18 94.0845 -91.0465 179.1754 61.203 -62.914 0.1788 -179.8259 -0.0249 179.9489 179.7575 -0.2377 -0.2264 179.7784 -179.3246 0.9849 0.6582 -179.0322 0.1203 -179.7585 -179.8627 0.2585 -0.128 179.9414 179.8673 -0.0632 -6.3371 178.8862 173.3574 -1.4193 5.8247 -173.7646 -179.3093 1.1014 0.1465 179.7196 -179.9238 -0.3507 0.0226 -179.9132 179.8994 -0.0363 -0.0757 179.9513 179.8616 -0.1114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 6555 NPrTT= 32208 LenC2= 5776 LenP2D= 18658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.31D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00946 0.01330 0.01667 0.01701 0.01738 0.01885 0.01898 0.01915 0.01978 0.02018 0.02036 0.02043 0.02115 0.02151 0.02233 0.02286 0.10049 0.10628 0.14560 0.15655 0.16000 0.16010 0.16068 0.16396 0.17288 0.21499 0.22215 0.23448 0.24947 0.24981 0.24999 0.25048 0.25206 0.25364 0.29744 0.29842 0.33271 0.33812 0.33998 0.34434 0.34524 0.34740 0.35021 0.35791 0.36967 0.38067 0.38959 0.39500 0.40146 0.41025 0.41960 0.45898 0.47724 0.48517 0.49914 0.54969 0.57790 RFO step: Lambda=-3.10438857D-07. 1 2 3 0.00130201 0.00000203 0.00000000 0.00000120 0.00000010 0.00000010 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 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 3.43706 3.39487 3.40629 2.63431 2.80515 2.61199 2.54330 2.74887 2.69861 2.70708 2.72115 2.64363 2.72189 2.63774 2.63524 2.06661 2.70265 2.06701 2.07138 2.07727 2.08829 2.08864 2.01964 2.06342 2.07373 2.04797 2.16149 2.13368 2.07838 2.07112 2.09215 2.05732 2.13369 2.11802 2.09669 2.06581 2.07119 2.10992 2.10208 2.04772 2.11545 2.11991 2.08775 2.07938 2.11605 2.07648 2.11563 2.09108 2.15708 2.02390 2.10220 1.83218 1.92983 1.92471 1.92159 1.92298 1.93038 1.67133 -1.54997 3.13702 1.06518 -1.07527 0.00240 -3.13804 -0.00011 3.14145 3.13938 -0.00336 -0.00306 3.13739 -3.14067 0.00863 0.00183 -3.13205 0.00143 -3.13920 -3.14105 0.00150 0.00232 3.14057 -3.13816 0.00009 -0.08094 3.13899 3.05309 -0.01017 0.06845 -3.05760 3.13269 0.00664 0.01101 3.13645 -3.12716 -0.00172 0.00066 -3.14056 3.14128 0.00006 -0.00143 3.14020 3.13979 -0.00176 -0.00001 -0.00006 -0.00004 -0.00003 0.00010 0.00000 0.00001 -0.00006 0.00006 0.00000 0.00003 0.00001 0.00010 0.00013 0.00007 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00019 0.00001 0.00004 0.00000 -0.00004 0.00002 -0.00006 0.00004 0.00003 0.00001 -0.00005 -0.00013 0.00010 0.00003 0.00003 0.00001 -0.00004 0.00007 -0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00000 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 -0.00047 -0.00049 -0.00025 0.00010 -0.00003 -0.00006 0.00005 0.00003 0.00004 0.00022 0.00005 0.00025 -0.00006 -0.00004 0.00000 0.00005 0.00003 -0.00001 0.00001 -0.00004 -0.00002 0.00025 0.00009 -0.00003 0.00000 0.00004 -0.00006 -0.00002 0.00008 -0.00005 0.00005 -0.00001 -0.00012 0.00007 0.00004 0.00011 -0.00005 -0.00006 0.00007 -0.00004 -0.00002 0.00001 0.00004 -0.00005 0.00001 0.00005 -0.00006 -0.00005 0.00008 -0.00003 -0.00007 -0.00005 -0.00012 0.00002 0.00001 0.00019 0.00081 0.00071 -0.00007 -0.00003 -0.00016 0.00004 0.00001 0.00003 0.00003 0.00000 0.00002 -0.00007 -0.00005 0.00019 0.00018 0.00026 0.00025 0.00004 0.00007 -0.00003 0.00000 -0.00007 -0.00008 -0.00009 -0.00010 -0.00039 -0.00029 -0.00038 -0.00028 0.00019 0.00030 0.00009 0.00020 0.00009 -0.00002 0.00011 0.00000 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00006 -0.00003 -0.00004 0.00019 -0.00006 0.00006 -0.00017 0.00024 -0.00012 0.00005 -0.00014 0.00001 -0.00009 -0.00008 -0.00006 0.00012 0.00020 0.00014 0.00001 -0.00004 -0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00066 -0.00001 0.00007 -0.00004 -0.00003 0.00010 -0.00014 0.00003 0.00009 -0.00010 0.00001 -0.00046 0.00050 -0.00007 -0.00007 0.00013 -0.00007 0.00008 -0.00011 0.00002 0.00003 -0.00007 0.00004 -0.00004 0.00001 0.00004 -0.00004 0.00004 0.00000 -0.00003 0.00019 -0.00025 0.00005 0.00007 -0.00003 0.00240 0.00207 -0.00052 -0.00066 -0.00058 -0.00020 -0.00003 0.00014 -0.00010 -0.00002 -0.00019 0.00016 -0.00001 0.00030 -0.00004 0.00011 -0.00023 -0.00006 -0.00014 0.00013 0.00006 0.00055 -0.00014 0.00072 0.00002 -0.00021 0.00009 0.00012 0.00042 -0.00123 -0.00025 -0.00157 -0.00059 0.00068 -0.00034 0.00139 0.00037 0.00000 0.00011 0.00008 0.00019 -0.00004 0.00021 -0.00015 0.00010 -0.00005 -0.00053 -0.00043 -0.00041 0.00034 -0.00014 -0.00001 -0.00009 0.00004 -0.00005 0.00014 -0.00001 0.00038 0.00013 0.00010 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00000 0.00091 0.00009 0.00004 -0.00005 0.00001 0.00004 -0.00015 0.00011 0.00004 -0.00005 0.00000 -0.00057 0.00057 -0.00003 0.00004 0.00008 -0.00012 0.00015 -0.00016 -0.00001 0.00004 -0.00004 -0.00001 -0.00003 0.00006 -0.00002 -0.00009 0.00012 -0.00003 -0.00010 0.00014 -0.00036 0.00008 0.00008 0.00016 0.00321 0.00277 -0.00059 -0.00069 -0.00074 -0.00016 -0.00001 0.00016 -0.00007 -0.00002 -0.00017 0.00009 -0.00006 0.00049 0.00014 0.00037 0.00002 -0.00002 -0.00006 0.00010 0.00005 0.00049 -0.00023 0.00063 -0.00008 -0.00060 -0.00020 -0.00026 0.00014 -0.00104 0.00005 -0.00149 -0.00040 0.00077 -0.00036 0.00150 0.00037 0.00001 0.00010 0.00006 0.00015 -0.00009 0.00015 -0.00018 0.00007 3.43701 3.39434 3.40586 2.63390 2.80549 2.61185 2.54330 2.74878 2.69865 2.70703 2.72128 2.64362 2.72227 2.63787 2.63533 2.06663 2.70266 2.06702 2.07138 2.07725 2.08823 2.08864 2.02055 2.06350 2.07377 2.04792 2.16150 2.13372 2.07823 2.07123 2.09220 2.05727 2.13369 2.11745 2.09726 2.06578 2.07123 2.11000 2.10195 2.04786 2.11530 2.11990 2.08779 2.07934 2.11605 2.07644 2.11569 2.09106 2.15699 2.02402 2.10217 1.83208 1.92997 1.92434 1.92166 1.92306 1.93054 1.67454 -1.54720 3.13643 1.06448 -1.07601 0.00223 -3.13806 0.00005 3.14138 3.13936 -0.00353 -0.00297 3.13733 -3.14018 0.00877 0.00220 -3.13203 0.00142 -3.13926 -3.14095 0.00155 0.00281 3.14034 -3.13752 0.00001 -0.08155 3.13878 3.05283 -0.01003 0.06741 -3.05755 3.13121 0.00625 0.01177 3.13609 -3.12567 -0.00135 0.00068 -3.14045 3.14134 0.00021 -0.00153 3.14035 3.13961 -0.00170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000038 0.004421 0.001303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.530646e-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 3 4 4 5 5 6 6 6 7 8 9 10 12 12 13 13 14 15 15 15 8 10 11 9 15 7 14 7 8 12 10 9 11 11 13 16 14 17 18 19 20 21 1.8188 1.7965 1.8025 1.394 1.4844 1.3822 1.3459 1.4546 1.428 1.4325 1.44 1.3989 1.4404 1.3958 1.3945 1.0936 1.4302 1.0938 1.0961 1.0992 1.1051 1.1053 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 7 7 7 8 5 5 6 1 1 6 4 4 8 2 2 7 3 3 9 6 6 13 12 12 14 5 5 13 4 4 4 19 19 20 4 5 6 6 6 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 15 14 8 12 12 6 10 10 6 9 9 8 11 11 7 11 11 9 10 10 13 16 16 14 17 17 13 18 18 19 20 21 20 21 21 115.7168 118.225 118.8157 117.3398 123.8444 122.2509 119.0825 118.6666 119.8714 117.8758 122.2514 121.3536 120.1314 118.3621 118.6703 120.8894 120.4401 117.3255 121.2066 121.4618 119.6194 119.1397 121.2408 118.9733 121.2168 119.8099 123.5913 115.9612 120.4475 104.9764 110.5711 110.2776 110.0988 110.1788 110.6025 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-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 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 15 15 9 9 9 14 14 7 7 8 8 12 12 7 7 12 12 7 7 8 8 5 5 6 6 1 1 6 6 4 4 8 8 2 2 7 7 6 6 16 16 12 12 17 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 9 9 15 15 15 7 7 14 14 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 8 11 19 20 21 6 10 13 18 5 10 5 10 1 9 1 9 13 16 13 16 2 11 2 11 4 11 4 11 3 10 3 10 3 9 3 9 14 17 14 17 5 18 5 95.7601 -88.8068 179.7382 61.0302 -61.6085 0.1374 -179.7967 -0.0063 179.9916 179.8732 -0.1925 -0.1754 179.759 -179.947 0.4947 0.1049 -179.4534 0.0822 -179.863 -179.9691 0.0858 0.1332 179.9414 -179.8033 0.0049 -4.6377 179.8508 174.929 -0.5825 3.9218 -175.1875 179.49 0.3807 0.6306 179.7054 -179.1733 -0.0984 0.038 -179.9407 179.982 0.0032 -0.0822 179.92 179.8969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.4720999999999 AuxInfo=1/0/N:15,13,12,14,6,8,10,11,7,9,1,2,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:21ClClClON2C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s5s6;s1s6;s4s8;s2s7;s3s9s10;s6;s12;s5s13;s4;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.233849 0.000000 5.339510 3.136607 0.000000 2.927283 5.091842 2.912027 0.000000 5.184196 2.943884 5.120076 5.580211 0.000000 2.722870 4.036898 4.538362 3.703229 2.461372 0.000000 4.034360 2.714543 4.026763 4.193971 1.387714 1.426951 0.000000 1.708063 4.526249 3.979500 2.396032 3.742372 1.427596 2.455125 0.000000 2.665826 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0.02505 -0.02485 0.09521 0.07662 -0.06371 0.05435 0.02942 -0.00185 -0.01624 -0.19299 -0.01074 0.04857 -0.03866 0.03071 0.00825 0.01690 0.00297 -0.00212 0.01793 -0.01244 0.01169 0.00670 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74381 1.22404 0.97453 1.00932 1.09121 0.91790 1.80303 1.78371 1.80222 0.22655 0.22826 0.22734 0.93536 0.68822 0.91706 0.89254 0.52520 0.94443 0.74382 1.22403 0.97467 1.00908 1.09724 0.90517 1.80410 1.78288 1.80176 0.22638 0.22834 0.22736 0.95072 0.67795 0.91132 0.88899 0.50430 0.93563 0.74382 1.22403 0.97461 1.00933 1.09435 0.91201 1.79090 1.79589 1.80201 0.22758 0.22711 0.22732 0.78107 0.84530 0.91469 0.64991 0.73801 0.93892 1.13228 0.85943 0.94024 0.90445 1.01577 1.34471 1.09104 0.20042 0.43583 0.33609 1.15975 0.83028 0.89029 0.74167 0.92536 1.17581 0.82617 -0.09985 0.25005 0.27859 1.17428 0.81384 0.75454 0.37709 0.91610 0.91975 0.79948 -0.29106 -0.41204 0.20426 1.17431 0.81380 0.75764 0.39173 0.87813 0.91084 0.81015 0.01351 0.02635 0.20804 1.17426 0.81379 0.73510 0.74715 0.95294 0.80659 0.87124 0.38066 -0.00513 0.27890 1.17432 0.81385 0.76420 0.23956 0.81488 0.91360 0.84132 -0.05896 -0.34397 0.16859 1.17429 0.81381 0.73962 0.66979 0.94527 0.82171 0.85336 0.15940 -0.04583 0.24308 1.17427 0.81384 0.73782 0.68589 0.87434 0.88769 0.86730 0.04108 0.07491 0.26124 1.17437 0.81401 0.75781 0.51559 0.92676 0.95810 0.73985 0.00215 0.20268 0.22564 1.17438 0.81411 0.75718 0.51144 0.94835 0.92271 0.75535 0.05421 0.00299 0.23703 1.17442 0.81414 0.77179 0.50581 0.93489 0.90785 0.74244 0.14706 0.15921 0.21278 1.17435 0.81427 0.75167 0.68211 0.89013 0.97297 0.78019 0.16197 0.18670 0.10580 0.51248 0.21506 0.51532 0.24617 0.51473 0.23645 0.51400 0.24339 0.51655 0.25133 0.51697 0.25209 0.4838 -2.8853 1.6646 3.3660 -92.8639 -108.5317 -107.4056 -5.4463 -5.9304 -1.8834 10.0698 -5.5979 -4.4719 -5.4463 -5.9304 -1.8834 87.0901 -53.6578 -7.4321 23.1301 -38.0212 18.6169 16.9241 -11.0654 -1.0227 5.0769 -2469.7851 -2265.2887 -164.1935 22.7761 -30.6022 -2.1243 -2.2662 18.7789 -0.8719 -838.4294 -520.4452 -421.0876 -16.5380 0.2567 17.0840 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.4720999999999 AuxInfo=1/0/N:15,13,12,14,6,8,10,11,7,9,1,2,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:21ClClClON2C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s5s6;s1s6;s4s8;s2s7;s3s9s10;s6;s12;s5s13;s4;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.448741 0.000000 5.523437 3.252096 0.000000 3.005893 5.235228 2.995361 0.000000 5.301083 2.996435 5.223808 5.649906 0.000000 2.816848 4.139461 4.647497 3.751120 2.484412 0.000000 4.164565 2.789817 4.135840 4.268623 1.382208 1.454637 0.000000 1.818812 4.630221 4.076908 2.435107 3.762273 1.428044 2.481483 0.000000 2.764861 4.135045 2.776219 1.394017 4.259007 2.475585 2.877171 1.398949 0.000000 4.652271 1.796486 2.793690 3.736478 2.432877 2.489804 1.439969 2.833746 2.474200 0.000000 4.107651 2.783956 1.802532 2.456375 3.709643 2.845891 2.461401 2.438464 1.440361 1.395832 0.000000 3.155612 5.252603 6.079361 4.957564 2.852015 1.432523 2.466198 2.523906 3.803378 3.780176 4.277274 0.000000 4.548941 5.335638 6.848457 6.178376 2.446759 2.443646 2.790950 3.776427 4.918366 4.230901 5.078988 1.394507 0.000000 5.424649 4.336844 6.437298 6.423622 1.345858 2.795300 2.341238 4.220627 5.056026 3.655862 4.802366 2.433567 1.430182 0.000000 3.629472 5.949650 3.494456 1.484421 6.495744 4.631813 5.143936 3.344776 2.437752 4.569563 3.300789 5.772776 6.998021 7.263349 0.000000 2.699558 6.246255 6.702658 5.101274 3.945609 2.184900 3.461765 2.770017 4.163183 4.667793 4.930432 1.093604 2.173131 3.438859 5.846394 0.000000 5.172305 6.372938 7.934658 7.118722 3.417051 3.446960 3.883509 4.688612 5.913334 5.323415 6.157406 2.173055 1.093814 2.190252 7.909198 2.528589 0.000000 6.495322 4.849951 7.298472 7.490905 2.074714 3.891209 3.316971 5.315700 6.113702 4.506713 5.749936 3.430550 2.199032 1.096129 8.319196 4.355217 2.529408 0.000000 4.215958 6.848013 4.097552 2.062813 7.503665 5.575127 6.134864 4.217211 3.317429 5.519890 4.185473 6.677579 7.949494 8.265098 1.099244 6.659120 8.836337 9.331981 0.000000 4.474639 5.494402 2.957544 2.139502 6.440437 4.925173 5.151548 3.827317 2.743649 4.362460 3.128394 6.164855 7.267621 7.339991 1.105076 6.397537 8.233546 8.343801 1.806766 0.000000 3.163594 6.368377 4.333486 2.135958 6.480263 4.461327 5.175908 3.214453 2.743460 4.869265 3.784191 5.414201 6.667968 7.086241 1.105259 5.358686 7.495658 8.143934 1.807797 1.817241 0.000000 0.4773749 0.4436467 0.2341182 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= 177 178 178 178 178 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 6555 NPrTT= 32208 LenC2= 5752 LenP2D= 18506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.63D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 21 MxSgA2= 21. 1 Closed 1 0 1 -1893.67633627927 -1893.72063781370 -0.044301534429 -1893.81762998208 -0.096992168383 -1893.82376438311 -0.006134401029 -1893.84536656487 -0.021602181762 -1893.84660559900 -0.001239034131 -1893.84671936590 -0.000113766898 -1893.84674174836 -0.000022382458 -1893.84674283969 -0.000001091329 -1893.84674305699 -0.000000217306 -1893.84696226095 -0.000219203954 -1893.84696254009 -0.000000279140 -1893.84696252129 0.000000018797 -1893.84696254515 -0.000000023858 -1893.84696254613 -0.000000000979 -1893.84696254615 -0.000000000026 -1893.84696254615 0.000000000003 -1893.84696254621 -0.000000000059 -1893.84696254623 -0.000000000020 -1893.84696255 19 1.888519967778e+03 -7.089999625694e+03 2.001029051561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626256. IVT= 124612 IEndB= 124612 NGot= 939524096 MDV= 788167349 LenX= 788167349 LenY= 788132312 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90325925e-01 -1.13514749e+00 6.54919975e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.010696457 -0.050969170 -0.002250418 0.011722806 0.047857923 0.001804097 -0.040124961 0.031266589 -0.001833973 -0.000162066 -0.000475017 -0.010549450 -0.009756993 0.009745122 -0.000244788 -0.003114695 -0.008011054 0.000474851 0.006958763 0.011344717 0.000240836 0.019799700 0.034164349 0.001727802 -0.000064379 0.008042612 -0.004690580 0.010404425 -0.032852170 0.000120073 0.020396730 -0.032616496 0.000554676 -0.014134210 -0.008606347 -0.000781495 0.017125501 0.008286868 0.000830242 0.010059052 -0.007859650 0.000276495 -0.012343127 -0.004188937 -0.007137718 -0.000681977 -0.000740901 0.000051926 0.002819413 -0.002444959 0.000031227 -0.001590982 -0.000030544 -0.000031386 -0.004889035 -0.001512396 0.008086394 -0.002279733 0.004460017 0.006522090 0.000552226 -0.004860556 0.006799098 0.050969170 0.014841415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1893.86446983933 -1893.86449106984 -0.000021230512 -1893.86448881998 0.000002249857 -1893.86449158018 -0.000002760195 -1893.86449167682 -0.000000096640 -1893.86449169162 -0.000000014802 -1893.86449169416 -0.000000002541 -1893.86449169431 -0.000000000143 -1893.86449169426 0.000000000040 -1893.86449169427 -0.000000000008 -1893.86449169 10 1.887574969616e+03 -7.033422716099e+03 1.973345233726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626256. IVT= 124612 IEndB= 124612 NGot= 939524096 MDV= 788167349 LenX= 788167349 LenY= 788132312 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.05709 0.31978 0.06200 0.52553 0.07109 -0.02609 0.04296 0.11001 -0.00239 -0.05086 -0.05210 0.01794 0.03376 0.02044 -0.02462 0.05479 0.07721 -0.06366 0.05744 0.04246 -0.00035 -0.01106 -0.18729 -0.02386 0.05795 -0.03516 0.03354 0.00597 0.01759 0.00618 -0.00143 0.01874 -0.01237 0.01189 0.00927 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74384 1.22401 0.97490 1.00970 1.09262 0.92386 1.80271 1.78214 1.80237 0.22698 0.22898 0.22767 0.92648 0.66037 0.91490 0.92042 0.56974 0.96446 0.74385 1.22399 0.97504 1.00937 1.09894 0.91172 1.80381 1.78122 1.80206 0.22672 0.22897 0.22761 0.94318 0.64998 0.91185 0.91202 0.54164 0.95366 0.74385 1.22399 0.97497 1.00967 1.09618 0.91799 1.78986 1.79496 1.80228 0.22812 0.22762 0.22761 0.76193 0.82790 0.91443 0.68621 0.76813 0.95809 1.13232 0.85941 0.94274 0.90866 1.00314 1.34167 1.08587 0.20389 0.43771 0.34445 1.15979 0.83025 0.89270 0.75138 0.92147 1.16700 0.82672 -0.09632 0.24743 0.27844 1.17431 0.81386 0.75501 0.39350 0.91420 0.90966 0.79754 -0.27175 -0.38054 0.20881 1.17433 0.81382 0.75864 0.39968 0.88093 0.89956 0.80787 0.00892 0.04080 0.21176 1.17442 0.81380 0.73224 0.79399 0.93918 0.75840 0.85657 0.29591 0.00770 0.27156 1.17437 0.81391 0.76382 0.27572 0.81234 0.90190 0.83479 -0.04820 -0.29899 0.17738 1.17443 0.81384 0.73568 0.72426 0.92987 0.78489 0.83883 0.09781 -0.04065 0.24096 1.17442 0.81387 0.73428 0.73619 0.84367 0.85859 0.85285 0.02473 0.02658 0.25867 1.17440 0.81403 0.75854 0.53039 0.91845 0.95646 0.73328 0.00786 0.19605 0.22463 1.17440 0.81413 0.75734 0.51686 0.94094 0.92065 0.75177 0.05524 0.00148 0.23895 1.17444 0.81414 0.77267 0.50514 0.93177 0.90611 0.73985 0.14512 0.15371 0.21467 1.17439 0.81430 0.74955 0.69192 0.88266 0.96945 0.76862 0.16332 0.19012 0.10937 0.51091 0.21344 0.51242 0.24976 0.51505 0.23296 0.51252 0.24163 0.51124 0.25490 0.51183 0.25639 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl O N C C C C C C C C C C H H H H H H 0.003844 0.054369 0.046212 -0.259876 0.021152 0.685392 0.003705 -0.643774 0.592949 -0.299902 -0.323866 -0.314076 -0.171766 -0.357621 -0.513695 0.275646 0.237818 0.251996 0.245853 0.233860 0.231780 0.00000 2.96864968e-01 -1.19066888e+00 7.06732015e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7546 -3.0264 1.7963 3.5993 -91.2038 -110.3434 -107.8525 -5.2847 -6.5067 -2.1217 11.9294 -7.2102 -4.7193 -5.2847 -6.5067 -2.1217 84.5794 -55.1309 -3.2186 24.6471 -41.4960 23.0101 15.9350 -12.0442 0.5579 5.9577 -2501.2997 -2396.8375 -169.5341 26.7514 -46.7945 -5.8280 -8.5115 13.1886 -8.1710 -870.7009 -533.6541 -445.1362 -22.6496 -2.3905 17.7441 0 -1893.8644917 6.237E-9 6.34E-5 8.8692283,-5.3605799,-3.5086484,-3.9290793,-4.8375512,-1.5774089 C01 [X(C10H6Cl3N1O1)] 0.296865 -1.1906689 0.706732 @ -0.000006805 0.000015799 0.000005445 -0.000010651 -0.000059559 -0.000013560 0.000053916 0.000005119 -0.000036881 0.000171047 -0.000102636 0.000037711 -0.000030962 0.000011581 -0.000008416 0.000044982 0.000135050 0.000001565 -0.000007001 -0.000147052 -0.000017453 -0.000075341 -0.000160020 -0.000055959 -0.000012638 0.000067285 -0.000053395 0.000142943 0.000194954 0.000038777 -0.000148523 0.000027903 0.000035632 -0.000074113 -0.000011007 -0.000004466 0.000076839 -0.000000798 0.000010645 0.000008030 0.000014599 0.000016335 -0.000138297 0.000036052 0.000007089 -0.000010871 -0.000009569 0.000009488 0.000004550 -0.000006312 0.000002314 0.000004846 -0.000015825 -0.000001781 -0.000001993 0.000010666 0.000005187 -0.000005898 0.000004257 0.000016212 0.000015939 -0.000010485 0.000005509 256.4720999999999 AuxInfo=1/0/N:15,13,12,14,6,8,10,11,7,9,1,2,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:21ClClClON2C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s5s6;s1s6;s4s8;s2s7;s3s9s10;s6;s12;s5s13;s4;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000224587 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H6Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.4720999999999 0 1 AuxInfo=1/0/N:15,13,12,14,6,8,10,11,7,9,1,2,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:21ClClClON2C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s5s6;s1s6;s4s8;s2s7;s3s9s10;s6;s12;s5s13;s4;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9416.inp" -scrdir="/scratch/" chk=000224587-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 000224587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000298 0.000099 0.030333 0.009302 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.465225e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1278.6379981591 186 420 186 66 66 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 21 21 21 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 0 256.4720999999999 AuxInfo=1/0/N:15,13,12,14,6,8,10,11,7,9,1,2,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:21ClClClON2C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s5s6;s1s6;s4s8;s2s7;s3s9s10;s6;s12;s5s13;s4;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.448741 0.000000 5.523437 3.252096 0.000000 3.005893 5.235228 2.995361 0.000000 5.301083 2.996435 5.223808 5.649906 0.000000 2.816847 4.139461 4.647497 3.751120 2.484412 0.000000 4.164565 2.789817 4.135840 4.268624 1.382208 1.454637 0.000000 1.818812 4.630221 4.076908 2.435107 3.762274 1.428044 2.481484 0.000000 2.764861 4.135044 2.776219 1.394017 4.259007 2.475584 2.877171 1.398949 0.000000 4.652271 1.796486 2.793690 3.736478 2.432877 2.489803 1.439969 2.833746 2.474200 0.000000 4.107651 2.783956 1.802531 2.456376 3.709643 2.845891 2.461402 2.438465 1.440360 1.395832 0.000000 3.155612 5.252603 6.079361 4.957563 2.852015 1.432523 2.466198 2.523906 3.803378 3.780175 4.277274 0.000000 4.548941 5.335638 6.848457 6.178376 2.446759 2.443647 2.790950 3.776428 4.918366 4.230901 5.078988 1.394507 0.000000 5.424649 4.336845 6.437298 6.423623 1.345859 2.795301 2.341238 4.220627 5.056026 3.655862 4.802366 2.433567 1.430181 0.000000 3.629472 5.949651 3.494456 1.484422 6.495744 4.631813 5.143937 3.344776 2.437753 4.569564 3.300789 5.772777 6.998022 7.263350 0.000000 2.699558 6.246256 6.702658 5.101274 3.945609 2.184900 3.461765 2.770017 4.163183 4.667793 4.930432 1.093604 2.173132 3.438859 5.846394 0.000000 5.172305 6.372938 7.934658 7.118722 3.417051 3.446960 3.883509 4.688611 5.913334 5.323414 6.157406 2.173055 1.093813 2.190251 7.909198 2.528589 0.000000 6.495323 4.849951 7.298472 7.490906 2.074714 3.891210 3.316970 5.315700 6.113702 4.506713 5.749937 3.430550 2.199032 1.096130 8.319196 4.355217 2.529409 0.000000 4.215958 6.848013 4.097552 2.062813 7.503666 5.575127 6.134865 4.217211 3.317430 5.519890 4.185473 6.677579 7.949495 8.265098 1.099243 6.659121 8.836337 9.331982 0.000000 4.474639 5.494402 2.957545 2.139502 6.440437 4.925173 5.151548 3.827317 2.743650 4.362461 3.128394 6.164855 7.267622 7.339992 1.105075 6.397537 8.233546 8.343802 1.806765 0.000000 3.163594 6.368376 4.333486 2.135958 6.480262 4.461326 5.175908 3.214452 2.743459 4.869264 3.784190 5.414200 6.667968 7.086240 1.105259 5.358686 7.495658 8.143934 1.807797 1.817240 0.000000 C10H6Cl3NO 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 0 256.4720999999999 AuxInfo=1/0/N:15,13,12,14,6,8,10,11,7,9,1,2,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:21ClClClON2C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;;s5s6;s1s6;s4s8;s2s7;s3s9s10;s6;s12;s5s13;s4;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;; 0.4773749 0.4436467 0.2341182 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= 6555 NPrTT= 32208 LenC2= 5752 LenP2D= 18506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.63D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 21 MxSgA2= 21. 1 Closed 1 0 1 -1893.71009635537 -1893.73551909131 -0.025422735936 -1893.81595471476 -0.080435623447 -1893.81890405430 -0.002949339540 -1893.86192014685 -0.043016092550 -1893.86380733131 -0.001887184469 -1893.86404365723 -0.000236325912 -1893.86410359161 -0.000059934388 -1893.86410591749 -0.000002325877 -1893.86410651971 -0.000000602222 -1893.86442029356 -0.000313773846 -1893.86442062213 -0.000000328569 -1893.86442054446 0.000000077671 -1893.86442063665 -0.000000092193 -1893.86442063796 -0.000000001314 -1893.86442063811 -0.000000000149 -1893.86442063818 -0.000000000072 -1893.86442063812 0.000000000066 -1893.86442063817 -0.000000000049 -1893.86442064 19 1.887575109156e+03 -7.033422980750e+03 1.973345452797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626556. IVT= 124912 IEndB= 124912 NGot= 939524096 MDV= 788167049 LenX= 788167049 LenY= 788132012 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= 17391 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154508220. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.20D-14 1.52D-09 XBig12= 6.05D+02 1.62D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.20D-14 1.52D-09 XBig12= 1.29D+02 2.51D+00. 63 vectors produced by pass 2 Test12= 1.20D-14 1.52D-09 XBig12= 1.16D+00 1.71D-01. 63 vectors produced by pass 3 Test12= 1.20D-14 1.52D-09 XBig12= 2.20D-03 4.96D-03. 59 vectors produced by pass 4 Test12= 1.20D-14 1.52D-09 XBig12= 9.36D-07 1.14D-04. 16 vectors produced by pass 5 Test12= 1.20D-14 1.52D-09 XBig12= 1.32D-10 1.13D-06. 2 vectors produced by pass 6 Test12= 1.20D-14 1.52D-09 XBig12= 1.61D-14 1.16D-08. 1 vectors produced by pass 7 Test12= 1.20D-14 1.52D-09 XBig12= 1.34D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 330 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.189 -4.092 182.287 2.704 1.166 60.274 447.800 -7.685 388.051 17.215 7.580 92.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1057.300S Sat Dec 2 05:57:51 2017 -100.72664 -100.72650 -100.71560 -18.80289 -14.02176 -10.00529 -9.99809 -9.99229 -9.99222 -9.98001 -9.96190 -9.95992 -9.95888 -9.94611 -9.93870 -9.20541 -9.20527 -9.19437 -7.03162 -7.03138 -7.02085 -7.01748 -7.01735 -7.01686 -7.01626 -7.00656 -7.00511 -0.98472 -0.89564 -0.84230 -0.82122 -0.78912 -0.76475 -0.74902 -0.71025 -0.67732 -0.65126 -0.60325 -0.59467 -0.55651 -0.50742 -0.50197 -0.48620 -0.45454 -0.43744 -0.43049 -0.41962 -0.41484 -0.40529 -0.39924 -0.38963 -0.37223 -0.35988 -0.35597 -0.34602 -0.31931 -0.30598 -0.29313 -0.28846 -0.28495 -0.27685 -0.27066 -0.24653 -0.24362 -0.22345 -0.22115 -0.11113 -0.07905 -0.06582 -0.04439 -0.03090 0.00730 0.01473 0.03578 0.09273 0.10039 0.10779 0.11523 0.12821 0.14878 0.15168 0.16214 0.16683 0.18063 0.19776 0.20278 0.20719 0.21820 0.23526 0.24276 0.25122 0.26545 0.27897 0.28706 0.29642 0.30199 0.31252 0.31665 0.33333 0.34222 0.34554 0.34720 0.36018 0.36752 0.38192 0.39340 0.39569 0.40633 0.41652 0.42024 0.42367 0.44596 0.46372 0.47647 0.50467 0.51159 0.52894 0.55979 0.56344 0.57451 0.58009 0.61609 0.62374 0.64035 0.65121 0.65526 0.66269 0.67836 0.69538 0.70181 0.72894 0.73652 0.77284 0.79072 0.81964 0.84936 0.85644 0.86319 0.89118 0.91832 0.93446 0.95610 0.97269 0.99140 1.01520 1.02564 1.05030 1.08200 1.08699 1.09998 1.12316 1.14221 1.15859 1.22242 1.22798 1.27389 1.38228 1.45470 1.71937 5.85017 5.85743 5.86500 5.88252 5.88609 5.89562 5.90941 5.92463 5.96402 8.73525 8.84840 8.92159 22.21145 22.43271 22.50469 22.51164 22.54306 22.57286 22.62756 22.68049 22.69999 22.76578 31.52254 41.53534 217.62920 217.75830 217.83854 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 Cl Cl Cl O N C C C C C C C C C C H H H H H H 0.003795 0.054421 0.046178 -0.259890 0.021142 0.685435 0.003734 -0.643742 0.592925 -0.300134 -0.323660 -0.314030 -0.171791 -0.357643 -0.513706 0.275637 0.237833 0.252007 0.245863 0.233851 0.231776 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 Cl Cl O N C C C C C C C C C C 0.003795 0.054421 0.046178 -0.259890 0.021142 0.685435 0.003734 -0.643742 0.592925 -0.300134 -0.323660 -0.038393 0.066042 -0.105636 0.197784 0.00000 3.82230479e-01 -1.15941368e+00 7.17353727e-01 2.20188570e+02 -4.09173094e+00 1.82286920e+02 2.70390536e+00 1.16617976e+00 6.02742913e+01 -6.8610 -3.0010 -0.0027 -0.0004 0.0015 3.2121 51.1159 65.7297 74.4664 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 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 51.1026 65.7272 74.4662 116.7643 129.5088 141.0868 193.3635 199.4786 213.6012 221.1836 283.0534 310.5168 315.7140 344.7298 365.8771 429.3373 455.5481 474.3865 567.9866 611.1960 618.1425 637.2767 687.0099 739.1592 782.2598 810.5624 867.4744 882.2761 899.6650 947.7811 949.1162 993.4791 1034.1478 1050.7983 1105.5740 1131.0450 1150.8731 1208.7258 1254.7273 1319.7828 1328.8326 1348.1397 1394.5675 1413.9076 1441.8355 1454.8447 1463.2504 1465.0028 1524.7335 1573.1970 1594.6382 2980.9252 3079.6903 3133.4396 3137.9833 3158.1510 3179.1626 3.8136 5.7955 6.0339 5.2608 7.2041 1.0594 17.9649 17.0832 9.5614 4.9873 11.1220 9.7747 14.3482 13.4511 6.4570 6.8447 7.0793 5.8767 4.5734 7.8861 5.5741 9.8319 10.4822 8.0232 8.8022 1.4182 5.3063 9.4175 8.5189 1.9119 3.7279 1.3683 3.8205 3.4114 1.2309 1.7413 1.3710 1.9195 6.2333 5.5182 2.7842 3.2627 5.0325 2.0426 1.5101 3.3758 1.0788 1.0616 7.5819 8.3651 7.0526 1.0304 1.1057 1.0900 1.1021 1.0896 1.0998 0.0059 0.0148 0.0197 0.0423 0.0712 0.0124 0.3958 0.4005 0.2570 0.1438 0.5250 0.5553 0.8426 0.9418 0.5093 0.7434 0.8656 0.7792 0.8693 1.7357 1.2549 2.3526 2.9149 2.5827 3.1735 0.5490 2.3526 4.3191 4.0625 1.0119 1.9786 0.7957 2.4073 2.2193 0.8864 1.3124 1.0699 1.6523 5.7818 5.6631 2.8966 3.4938 5.7665 2.4059 1.8496 4.2098 1.3610 1.3424 10.3852 12.1980 10.5664 5.3948 6.1789 6.3055 6.3938 6.4032 6.5492 4.3085 1.3853 1.6729 3.7225 1.5437 0.2615 0.8227 0.1680 1.2495 6.8955 0.7137 0.3480 0.8372 2.8653 0.3647 2.1355 1.7193 4.5047 1.0050 14.9160 6.0334 3.6753 62.1586 3.3652 24.4073 52.8564 6.3603 12.0390 22.9588 28.6640 74.8620 0.8501 5.8136 26.4894 0.3048 14.4453 8.0160 24.7954 100.1774 95.5328 55.8608 34.1369 49.0790 15.2869 34.8395 9.2888 9.4320 16.7543 1.4389 38.6221 5.5249 57.0822 23.6944 15.3233 18.8486 5.3709 15.9601 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.04 -0.02 0.06 -0.03 -0.02 0.12 0.00 -0.03 -0.09 0.03 -0.08 0.01 0.00 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