Gaussian 09 GINC-KIMIK2024 CBGUSER 000137617 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 72.0858 0 1 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,2.3/rA:8SOC3C3HHHH/rB:s1;s1;s3;s3;s4;s4;s2;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18440.inp" -scrdir="/scratch/" chk=000137617.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137617 1 2 3 4 5 6 7 8 32 16 12 12 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 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 1 1 2 3 3 4 4 2 3 8 4 5 6 7 1.6608 1.726 0.9862 1.3362 1.0853 1.0851 1.085 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 2 1 1 1 4 3 3 6 1 2 3 3 3 4 4 4 3 8 4 5 5 6 7 7 98.3431 110.4798 122.3754 118.5217 119.1029 120.1239 122.3779 117.4982 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 3 2 2 1 1 5 5 1 1 1 3 3 3 3 2 3 3 4 4 4 4 8 4 5 6 7 6 7 -91.0121 180.0 0.012 180.0 0.0063 -0.0121 179.9942 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 32 100 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 8 8 8 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= 666 NPrTT= 3176 LenC2= 656 LenP2D= 2458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 56 RedAO= T EigKep= 3.44D-03 NBF= 56 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 56 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 32 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00424 0.01805 0.02644 0.02940 0.03402 0.10753 0.15144 0.16022 0.16622 0.18806 0.21348 0.29993 0.35356 0.35391 0.36340 0.37047 0.50361 0.63063 RFO step: Lambda=-3.78708455D-07. 1 2 3 0.00193021 0.00000207 0.00000000 0.00000235 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 D1 D2 D3 D4 D5 D6 D7 3.44979 3.43823 1.88709 2.56360 2.07139 2.07050 2.07044 1.71459 1.86160 2.15066 1.97336 2.15631 2.09609 2.14281 2.04407 -1.54359 2.64014 -0.57995 3.02508 -0.09399 -0.02984 3.13427 0.00016 0.00025 -0.00003 -0.00018 -0.00008 -0.00002 -0.00007 -0.00010 -0.00002 -0.00006 -0.00005 0.00011 -0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00010 0.00013 0.00004 0.00007 0.00004 0.00003 0.00003 0.00024 -0.00004 -0.00019 0.00026 -0.00008 -0.00002 0.00000 0.00002 0.00064 -0.00110 -0.00123 -0.00015 -0.00024 -0.00003 -0.00012 0.00126 0.00124 -0.00002 -0.00036 -0.00022 -0.00003 -0.00019 -0.00089 -0.00053 -0.00009 -0.00091 0.00103 -0.00019 0.00019 0.00000 -0.00244 -0.00187 -0.00141 0.00042 0.00026 0.00000 -0.00016 0.00135 0.00137 0.00001 -0.00029 -0.00018 0.00000 -0.00016 -0.00066 -0.00057 -0.00027 -0.00066 0.00095 -0.00021 0.00020 0.00002 -0.00181 -0.00297 -0.00263 0.00026 0.00001 -0.00004 -0.00029 3.45114 3.43960 1.88710 2.56331 2.07121 2.07051 2.07029 1.71394 1.86103 2.15039 1.97270 2.15727 2.09588 2.14301 2.04409 -1.54540 2.63717 -0.58258 3.02534 -0.09398 -0.02988 3.13399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000086 0.004115 0.001930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.346392e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 1 2 3 3 4 4 2 3 8 4 5 6 7 1.8255 1.8194 0.9986 1.3566 1.0961 1.0957 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 2 1 1 1 4 3 3 6 1 2 3 3 3 4 4 4 3 8 4 5 5 6 7 7 98.2388 106.6618 123.224 113.0652 123.5477 120.0973 122.7741 117.1167 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 3 2 2 1 1 5 1 1 1 3 3 3 2 3 3 4 4 4 8 4 5 6 7 6 -88.4413 151.2689 -33.2285 173.3243 -5.3854 -1.7097 -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 72.0858 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,2.3/rA:8SOC3C3HHHH/rB:s1;s1;s3;s3;s4;s4;s2;/rC:;;;;;;;; 0.000000 1.660776 0.000000 1.726017 2.563042 0.000000 2.689699 3.857212 1.336207 0.000000 2.438404 2.579117 1.085270 2.091388 0.000000 3.689167 4.651454 2.101933 1.085067 2.408646 0.000000 2.892583 4.360376 2.124989 1.085050 3.074952 1.855240 0.000000 2.208345 0.986175 2.986026 4.252667 2.901848 4.995777 4.777479 0.000000 20.9192905 3.7041245 3.1786027 -5.76344 -5.75472 -5.74474 -0.98300 -0.75046 -0.64829 -0.52295 -0.48358 -0.40527 -0.39463 -0.35145 -0.32889 -0.28529 -0.25968 -0.18998 -0.05300 -0.02796 0.05203 0.07083 0.12609 0.14840 0.20545 0.26155 0.28628 0.29574 0.32156 0.36285 0.41752 0.46642 0.51704 0.53982 0.55023 0.58119 0.63173 0.70752 0.74210 0.76566 0.86221 0.88943 1.04535 1.15617 1.30221 1.34972 5.06419 5.09419 5.13431 7.27168 22.36251 22.67480 41.37902 191.50288 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 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 -88.13476 -18.79774 -9.92485 -9.89546 -7.73780 -5.76344 -5.75472 -5.74474 -0.98300 -0.75046 -0.64829 -0.52295 -0.48358 -0.40527 -0.39463 -0.35145 -0.32889 -0.28529 -0.25968 -0.18998 -0.05300 -0.02796 0.05203 0.07083 0.12609 0.14840 0.20545 0.26155 0.28628 0.29574 0.32156 0.36285 0.41752 0.46642 0.51704 0.53982 0.55023 0.58119 0.63173 0.70752 0.74210 0.76566 0.86221 0.88943 1.04535 1.15617 1.30221 1.34972 5.06419 5.09419 5.13431 7.27168 22.36251 22.67480 41.37902 191.50288 0.39616 0.00000 0.00000 0.00000 -0.11460 0.00097 -0.00194 0.00012 0.01152 0.01787 0.02056 -0.00662 0.00852 -0.00886 -0.00825 0.00597 0.00418 0.00023 -0.00660 -0.00078 -0.00635 -0.00049 -0.00319 0.01548 0.00026 -0.00087 -0.00647 -0.00287 0.00027 0.00217 0.00172 0.00111 -0.00471 -0.01877 0.00045 -0.00001 0.00068 0.00372 0.00065 -0.01124 -0.00532 -0.01615 -0.00137 0.00120 -0.00670 0.00154 0.00545 -0.00235 -0.00011 0.00326 0.00148 0.10872 -0.00108 0.00029 -0.00009 -1.52036 0.67075 0.00000 0.00002 0.00001 -0.32335 0.00277 -0.00553 0.00033 0.03430 0.05347 0.06162 -0.01990 0.02571 -0.02680 -0.02491 0.01800 0.01271 0.00075 -0.02007 -0.00230 -0.01917 -0.00149 -0.00996 0.04710 0.00058 -0.00250 -0.01929 -0.00837 0.00081 0.00658 0.00492 0.00323 -0.01443 -0.05368 0.00069 0.00022 0.00169 0.01099 0.00246 -0.03179 -0.01551 -0.04581 -0.00374 0.00348 -0.01923 0.00467 0.01601 -0.00720 -0.00040 0.01216 0.00590 0.44310 -0.00329 0.00082 -0.00010 1.82449 0.01363 -0.00001 -0.00024 -0.00013 0.53996 -0.00501 0.00980 -0.00059 -0.07496 -0.11926 -0.13871 0.04521 -0.05944 0.06252 0.05773 -0.04160 -0.03030 -0.00219 0.04801 0.00477 0.04482 0.00366 0.02631 -0.11321 0.00061 0.00461 0.04257 0.01687 -0.00168 -0.01561 -0.00874 -0.00656 0.03561 0.09679 0.00498 -0.00302 -0.00037 -0.02344 -0.01034 0.05372 0.03078 0.07847 0.00496 -0.00671 0.03497 -0.01107 -0.03298 0.01821 0.00185 -0.05478 -0.03049 -2.52555 0.02607 -0.00606 0.00066 -1.31348 -0.00466 0.00000 0.00057 0.00033 0.57101 -0.00447 0.00960 -0.00056 -0.12318 -0.19184 -0.22095 0.07167 -0.08829 0.09185 0.08675 -0.06327 -0.04076 -0.00025 0.06535 0.01111 0.07182 0.00489 0.02478 -0.16731 -0.01102 0.01527 0.08800 0.04578 -0.00411 -0.02661 -0.03280 -0.01787 0.05102 0.35767 -0.03633 0.01181 -0.02318 -0.05737 0.01004 0.23899 0.09675 0.34511 0.03430 -0.02324 0.14226 -0.02319 -0.10534 0.02781 -0.00097 0.02851 0.02908 3.00288 -0.04385 0.00804 0.00043 0.87991 0.00193 -0.00018 -0.00133 -0.00103 0.05282 0.00011 -0.00199 0.00014 0.22246 0.35231 0.41709 -0.13789 0.16109 -0.16367 -0.15184 0.11241 0.06069 -0.01359 -0.09512 -0.03810 -0.13577 -0.00403 0.02693 0.27135 0.05718 -0.06788 -0.26359 -0.17121 0.01456 0.10854 0.18715 0.06871 -0.06504 -1.55326 0.33444 -0.06454 0.17963 0.10635 0.01773 -1.19285 -0.57449 -1.98581 -0.14846 0.04885 -0.85707 0.11929 0.68302 0.14902 -0.00825 0.11654 0.01231 -1.95000 0.07629 -0.00533 0.01983 -0.40848 -0.00173 0.00159 0.00472 0.00238 -0.02828 -0.00089 0.00308 -0.00023 0.07384 0.19228 0.25840 -0.10794 0.14940 -0.20744 -0.18058 0.15807 0.14065 0.06219 -0.27566 0.04847 -0.17888 -0.04295 -0.63523 1.40417 -0.33703 0.12489 -0.08359 0.37309 0.03936 -0.66217 -1.07142 0.05523 -2.06584 1.77958 -1.13041 -0.19311 -1.16375 1.72414 -0.40092 1.92329 1.39077 4.86309 0.16495 0.19152 2.06298 -0.33637 -2.60343 -1.33283 0.02895 -0.27553 0.00945 1.79623 -0.19965 0.05558 -0.12559 0.36855 0.00001 0.00000 -0.00003 -0.00001 0.00110 0.83276 0.34923 -0.01937 -0.03413 0.04768 -0.00423 0.08169 0.09444 0.01063 0.06040 0.07204 -0.04061 0.02324 0.03238 0.01346 0.15048 0.01064 -0.08331 0.02736 0.02038 -0.06583 -0.02936 -0.02173 -0.00343 -0.01130 0.08222 -0.01949 0.12248 0.05258 -0.04290 -0.01614 -0.05157 0.15901 0.10947 -0.09835 -0.05459 0.03663 -0.02991 0.00448 -0.02713 0.01573 -0.00185 0.02536 0.01426 -0.05976 -0.33458 0.00366 -0.00011 0.00041 0.00077 -0.00020 -0.00011 0.00000 -0.00003 -0.00001 -0.01595 -0.34873 0.83309 0.01770 0.04255 0.03501 0.02872 0.01673 -0.04305 0.02453 0.09581 -0.06104 -0.10337 -0.03067 0.09161 -0.01076 -0.09190 -0.00719 -0.05497 0.11737 -0.00515 0.02169 0.00206 0.01994 -0.00396 0.05089 -0.03198 0.00079 0.04906 0.09820 0.21349 -0.08863 -0.07229 0.02115 -0.04318 -0.02284 -0.00269 -0.05669 0.00816 0.02837 0.00283 0.00312 0.01507 -0.03222 -0.02567 -0.33813 0.05750 0.00298 0.00003 0.00031 -0.00068 -0.00056 0.00001 0.00000 0.00000 0.00000 0.00117 0.02465 -0.00881 0.90352 -0.00400 0.00085 0.00290 -0.01108 -0.02296 0.05031 0.02574 0.09110 0.03397 -0.09745 -0.00029 -0.18974 -0.00228 0.06991 0.00088 -0.00220 -0.00014 -0.00088 0.00057 -0.00255 0.04409 0.00368 -0.00166 0.01091 0.01012 0.00546 0.06368 0.25582 -0.08051 0.03016 -0.03170 -0.01679 0.01812 0.00527 0.01467 0.01055 -0.00299 0.00410 -0.00323 0.00611 -0.34626 0.02268 -0.01818 -0.00033 0.00000 0.00001 0.00006 0.00003 0.00001 0.00002 -0.00019 -0.00002 0.00047 0.20872 0.08737 -0.00484 -0.00533 0.00649 -0.00086 0.00997 0.01083 0.00065 0.00503 0.00677 -0.00391 0.00173 0.00350 0.00106 0.00967 0.00034 -0.00122 -0.00180 0.00265 -0.00263 -0.00078 -0.00120 -0.00041 -0.00686 0.00214 -0.00337 0.03216 0.00573 -0.00374 -0.00254 -0.01125 0.03563 0.03571 -0.01977 -0.03032 0.01250 -0.01639 0.00879 -0.01367 0.00443 -0.00672 0.01946 -0.05827 0.24468 1.41081 -0.03221 0.01141 -0.00830 -0.00061 -0.00232 0.00007 -0.00001 -0.00019 -0.00007 -0.00481 -0.08744 0.20848 0.00442 0.00684 0.00539 0.00394 0.00164 -0.00536 0.00262 0.00963 -0.00473 -0.00959 -0.00238 0.00689 -0.00079 -0.00693 -0.00054 -0.00221 0.00295 0.00019 0.00020 0.00589 0.00529 -0.00005 -0.00171 -0.00135 -0.00033 0.00982 0.01581 0.05483 -0.02518 -0.01457 0.01506 -0.02436 -0.01105 0.00834 -0.01330 -0.00198 0.00893 -0.00329 -0.00060 0.00548 -0.01431 0.10454 1.39743 -0.24439 -0.05464 0.01423 -0.00486 -0.00039 -0.00637 0.00000 0.00000 0.00000 -0.00001 0.00036 0.00617 -0.00220 0.22570 -0.00067 0.00013 0.00039 -0.00134 -0.00259 0.00500 0.00242 0.00833 0.00310 -0.00864 0.00007 -0.01320 -0.00022 0.00115 -0.00152 -0.00201 -0.00034 -0.00075 0.00002 -0.00112 0.00644 0.00035 -0.00058 -0.00066 0.00224 0.00046 0.01579 0.06186 -0.01900 0.00719 -0.00743 -0.00221 -0.00150 0.00052 0.00703 0.00392 -0.00061 -0.00012 0.00101 -0.00280 1.40708 -0.09319 0.07614 0.00423 0.00008 0.00045 0.00137 0.00049 -0.00003 0.00014 0.00028 0.00017 -0.00049 0.03106 0.01283 -0.00065 0.06639 -0.09579 0.01378 -0.18134 -0.20848 -0.02071 -0.12727 -0.16313 0.08840 -0.05279 -0.08070 -0.03238 -0.34349 -0.02192 0.17390 -0.04065 -0.06010 0.16175 0.07385 0.06455 0.01121 0.07332 -0.21677 0.07340 -0.55494 -0.18786 0.16025 0.06074 0.22688 -0.72675 -0.58427 0.48419 0.39442 -0.22304 0.22244 -0.05043 0.19746 -0.07990 0.03865 -0.18157 0.04936 -0.20360 -1.24286 0.05570 -0.01568 0.00340 -0.01062 0.00744 -0.00011 -0.00013 0.00037 0.00029 -0.00203 -0.01284 0.03039 0.00060 -0.08598 -0.08101 -0.07002 -0.02966 0.09488 -0.05143 -0.20590 0.13008 0.22651 0.06865 -0.20015 0.02622 0.21795 0.01677 0.12440 -0.26331 0.00951 -0.04778 -0.03919 -0.08390 0.00938 -0.11574 0.08053 -0.00171 -0.18895 -0.35341 -1.00260 0.43280 0.30761 -0.15615 0.29451 0.17311 -0.02683 0.33496 -0.02640 -0.16837 0.02804 -0.02330 -0.10801 0.18716 -0.08666 -1.19072 0.21753 0.11957 -0.02450 0.00031 0.00970 0.02026 0.00001 0.00002 -0.00001 0.00002 0.00014 0.00096 -0.00033 0.03206 0.00770 -0.00153 -0.00578 0.02361 0.04895 -0.10755 -0.05453 -0.19591 -0.07398 0.21677 -0.00006 0.42090 0.00579 -0.14643 0.00817 0.01795 0.00268 0.00661 -0.00179 0.01286 -0.14784 -0.01132 0.00794 -0.01872 -0.04212 -0.02203 -0.28484 -1.16098 0.36579 -0.14096 0.15539 0.06434 -0.04361 -0.02024 -0.09979 -0.06410 0.01539 -0.01684 0.00979 -0.01288 -1.16622 0.07812 -0.06546 -0.00691 -0.00025 -0.00103 -0.00288 -0.00115 0.00024 0.00060 -0.00182 -0.00026 0.00335 -0.00765 -0.00312 0.00006 -0.01028 -0.02954 -0.00007 -0.05419 -0.07896 -0.01959 -0.08978 -0.06073 0.09105 -0.01084 0.03759 -0.00310 -0.72347 -0.07712 0.76837 -0.43157 -0.04483 0.34403 0.08992 -0.15916 -0.03692 0.12792 -0.23193 -0.09887 1.62278 0.23909 -0.47701 0.06393 0.05718 0.36264 0.48339 -1.78198 -0.58121 -0.02735 0.11410 -0.30191 -0.67852 -0.25942 0.77097 -0.19402 -0.01484 0.12080 0.59723 -0.26142 0.05648 -0.04436 -0.03960 -0.05149 0.00043 -0.00080 -0.00161 -0.00089 0.00635 0.00337 -0.00711 -0.00003 -0.00774 -0.02399 -0.01789 -0.02453 0.04959 -0.02645 -0.13438 0.08605 0.18458 0.03862 -0.17669 -0.00343 0.34474 0.04597 0.36650 -0.96353 0.10681 -0.24409 0.26262 0.14761 0.02560 -0.09050 0.68992 -0.01542 0.37816 -0.00106 1.75252 -0.47403 0.02300 -0.32603 -0.10066 -0.52523 -0.47844 -1.94332 0.02745 0.03483 -0.40242 0.24454 0.58979 0.53958 0.02286 0.57940 -0.12197 -0.44799 0.07754 -0.01916 0.06270 -0.09118 0.00000 0.00017 -0.00001 0.00000 0.00006 -0.00012 0.00004 -0.00651 0.00404 0.00105 0.00021 0.01217 0.03614 -0.09156 -0.05193 -0.17752 -0.06439 0.18986 0.00231 0.48969 -0.00065 -0.33250 -0.07353 -0.06071 -0.01804 -0.02014 -0.00425 -0.02055 -0.11300 -0.01170 -0.01882 -0.30714 0.01602 0.03301 0.28551 1.32101 -0.43472 0.19668 -0.31200 0.05722 -0.24484 -0.06438 0.19181 0.08664 -0.01069 -0.01121 0.02229 -0.06249 0.49390 -0.02700 0.01812 -0.00580 0.00047 -0.00022 -0.00401 -0.00106 0.00000 0.58054 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 -0.12436 0.03594 0.02965 0.00094 0.01337 -0.03620 -0.01515 -0.02969 -0.00239 -0.02429 -0.00134 -0.01618 -0.04876 -0.00007 -0.02787 -0.00539 -0.00128 0.00597 0.00064 0.00758 -0.00339 0.00789 -0.00293 -0.00524 -0.00299 0.00752 -0.00557 -0.00885 -0.00229 -0.00048 -0.01460 0.00372 -0.00852 0.00018 0.03882 0.03126 -0.02272 0.01858 -0.02775 0.14088 0.00146 0.00122 -0.00365 -0.00098 -0.00107 -0.00063 -1.73049 0.00005 0.00000 0.45935 0.00001 0.00002 0.00004 0.00002 0.00002 -0.00001 -0.16492 0.04792 0.03982 0.00099 0.01772 -0.04856 -0.02032 -0.04009 -0.00315 -0.03263 -0.00197 -0.02165 -0.06437 -0.00004 -0.03710 -0.00712 -0.00163 0.00833 0.00078 0.01126 -0.00473 0.01147 -0.00333 -0.00698 -0.00483 0.01002 -0.00564 -0.01322 -0.00252 -0.00173 -0.01969 0.00472 -0.01088 -0.00202 0.05845 0.04819 -0.03764 0.03025 -0.04505 0.23433 0.00171 -0.00012 -0.00187 0.00008 0.00021 0.00012 1.87983 -0.00032 0.00001 0.00829 -0.00003 -0.00014 -0.00014 -0.00011 -0.00014 0.00011 0.46592 -0.13976 -0.12232 0.00438 -0.04698 0.14427 0.06031 0.12661 0.00960 0.09848 0.00946 0.06289 0.15963 -0.00112 0.09427 0.01530 0.00063 -0.03129 -0.00109 -0.05868 0.01672 -0.05419 -0.00738 0.01643 0.03850 -0.01878 -0.04480 0.07259 -0.00745 0.04071 0.05885 -0.00270 0.01124 0.07693 -0.33395 -0.29972 0.29369 -0.22878 0.33773 -1.91096 -0.01422 0.03176 -0.03297 -0.01455 0.00556 0.00510 -0.41075 -0.00191 0.00008 -0.00538 -0.00026 0.00016 0.00153 0.00086 -0.00011 -0.00033 0.43739 -0.14498 -0.10826 -0.04283 -0.10115 0.20581 0.08300 0.11119 -0.00622 0.12686 -0.00664 0.10949 0.74661 0.01288 0.54145 0.17657 0.08061 -0.04116 0.01256 0.07071 0.04617 0.00469 0.19814 0.10236 -0.19682 -0.25898 0.66824 -0.10788 0.11380 -0.29668 0.09196 -0.10074 0.23358 -0.61861 0.46960 0.41584 -0.47171 0.34737 -0.31719 2.77819 0.03639 -0.02225 0.02903 -0.07601 0.00440 -0.01588 0.37342 -0.01782 0.00001 -0.00077 0.00004 0.00006 0.00023 0.00023 -0.00013 0.00003 -0.08263 -0.06322 -0.13641 0.14253 0.20679 -0.02841 -0.12285 0.26720 0.29685 0.14301 0.37550 0.06273 -0.26190 -0.03271 0.06390 0.28409 0.06399 0.07831 0.02361 0.13517 0.02047 0.12083 0.12374 0.04601 -0.14706 0.01715 0.31341 0.10496 0.19224 -0.30520 0.19402 -0.04253 -0.47352 0.26836 -0.33496 -0.22946 0.06634 -0.04206 -0.05783 0.14752 -0.00110 0.02419 -0.03266 -0.01100 -0.00320 -0.00114 0.00710 -0.00190 -0.00002 0.00065 -0.00004 0.00006 -0.00037 -0.00042 0.00002 -0.00001 0.06964 0.03322 0.11070 -0.20279 -0.16588 0.01678 -0.19016 -0.21416 0.11839 -0.07266 0.50777 -0.04405 0.29313 0.04163 -0.18103 -0.15119 0.06458 -0.07873 -0.01247 0.07114 -0.00517 -0.02467 0.21021 -0.02959 -0.08566 -0.00085 -0.08850 -0.04449 0.13908 -0.01584 -0.49578 -0.57350 -0.03050 0.33095 0.17695 -0.06229 0.04116 -0.02584 0.00858 -0.05556 -0.00124 -0.02260 0.05571 0.02434 -0.00058 -0.00359 -0.00479 0.00435 0.00001 0.00144 -0.00002 0.00005 0.00018 0.00010 -0.00001 -0.00010 0.12968 -0.07961 -0.12645 0.16936 0.24566 -0.28041 -0.12440 -0.26596 -0.06255 -0.26683 0.01107 -0.18557 0.16196 0.01432 0.30742 0.19747 0.07176 0.07249 0.04437 0.08766 0.00920 0.02706 0.06456 -0.08280 0.02731 0.19026 -0.25668 -0.01125 -0.12924 0.17017 -0.48478 0.26855 -0.42412 -0.29416 -0.27912 -0.21376 0.03075 -0.06023 0.02936 0.03937 0.00546 0.00287 -0.00948 -0.01438 -0.00079 -0.00253 -0.00587 -0.00274 -0.00006 0.00092 0.00016 -0.00040 -0.00101 0.00042 0.00016 -0.00023 -0.03853 -0.00375 -0.04079 0.05046 0.07292 0.00480 -0.05993 0.13801 0.13823 0.08950 0.21150 0.05371 -0.27066 -0.04163 0.14480 0.34689 0.11880 0.12116 0.06213 0.07909 -0.00697 0.02355 -0.06242 -0.02230 0.07515 0.19307 -0.71574 -0.08314 -0.35776 0.41335 -0.39190 0.01380 1.24955 0.02306 0.57843 0.50243 0.00354 0.19033 -0.05946 -0.63749 0.03236 0.00575 -0.06728 0.06457 0.00587 0.02064 -0.04869 0.01379 0.00006 -0.00071 0.00003 -0.00035 0.00102 0.00065 0.00033 0.00014 0.03164 0.00069 0.02358 -0.07792 -0.05532 0.00997 -0.09704 -0.11043 0.05791 -0.04817 0.26191 -0.03703 0.27078 0.04280 -0.24206 -0.21456 0.04211 -0.15830 0.02487 -0.02063 0.00321 -0.00698 0.13087 0.00631 -0.09571 -0.18524 0.27779 0.06981 -0.08917 -0.12910 0.78797 1.11593 -0.22783 -0.94340 -0.30204 0.17111 -0.11577 0.16036 0.00337 0.29277 -0.01858 -0.00981 -0.04262 -0.06733 0.00972 0.01293 0.03423 -0.01380 -0.00008 -0.00128 0.00012 -0.00022 -0.00118 -0.00075 0.00018 0.00036 0.03543 -0.01207 -0.02537 0.04821 0.07363 -0.11847 -0.05376 -0.14637 -0.04490 -0.13670 0.01228 -0.09071 0.13696 0.01180 0.45926 0.31990 0.11012 0.10842 0.05146 0.06808 0.02853 0.02737 0.01737 0.15508 0.01897 -0.09113 0.14549 -0.11482 0.15183 -0.20523 0.71303 -0.67733 1.33705 0.57705 0.14856 0.25866 -0.09242 0.21986 -0.19392 0.32995 -0.01203 -0.03698 0.07272 0.08481 0.00100 0.01168 0.04543 0.01679 0.00000 0.00000 0.60020 -0.00634 -0.00001 0.00004 0.00008 0.00000 -0.01093 -0.09653 0.03513 -0.06684 0.02695 -0.02191 0.00735 0.00865 -0.00508 0.00052 -0.02212 -0.00034 0.00996 0.00196 -0.05211 0.04452 0.04058 0.02998 -0.00782 0.01489 0.00005 0.01062 0.00246 -0.00079 0.00092 0.06521 -0.00504 0.01779 0.04946 0.01519 0.03969 -0.03242 0.00406 -0.06918 0.06759 -0.07083 0.04410 -0.02715 -0.00581 0.00430 0.00017 0.01273 0.00956 -0.01323 -1.31420 1.17265 0.00037 0.00165 0.00002 0.00001 0.43416 -0.00433 0.00019 -0.00004 -0.00010 0.00000 -0.01378 -0.12193 0.04421 -0.08563 0.03430 -0.02828 0.00928 0.01116 -0.00614 0.00082 -0.02905 -0.00048 0.01306 0.00270 -0.06832 0.05774 0.05135 0.03972 -0.01169 0.01992 0.00039 0.01415 0.00173 -0.00056 -0.00509 0.10449 -0.01280 0.02836 0.07176 0.01427 0.06324 -0.05352 0.00648 -0.11232 0.10912 -0.11435 0.06909 -0.05051 -0.00344 0.00997 0.00004 0.00732 0.00505 -0.00354 1.43171 -1.29818 -0.00067 -0.00502 -0.00007 0.00001 0.01897 -0.00186 -0.00113 0.00012 0.00034 -0.00002 0.03962 0.33880 -0.12503 0.24527 -0.10291 0.08380 -0.02733 -0.03670 0.01215 -0.00580 0.08154 0.00338 -0.03517 -0.01141 0.17441 -0.13312 -0.06498 -0.10374 0.07328 -0.06034 -0.01133 -0.03287 0.02583 -0.01279 0.19610 -0.81326 0.17532 -0.19904 -0.34502 0.12005 -0.54408 0.57455 0.00653 1.05742 -0.97243 1.05721 -0.54657 0.68141 -0.15500 -0.21061 0.00287 -0.03485 -0.01007 0.07432 -0.30910 0.37878 -0.00400 0.01541 0.00022 -0.00071 -0.01785 0.00778 0.00361 -0.00096 -0.00165 0.00019 0.00829 0.21468 -0.04072 0.23478 -0.04964 0.02974 0.05752 -0.01421 0.06431 -0.00222 0.27926 -0.02952 -0.20521 -0.01599 1.28436 -0.96707 -2.20608 -1.20440 -0.91953 0.03972 0.07472 -0.35430 -0.00982 0.12094 -1.31229 0.86124 0.32101 -0.37810 -1.31190 -0.00290 1.38720 -1.87294 -0.83415 -2.22331 2.55906 -3.98225 1.36463 -2.52044 0.00199 1.32089 -0.02931 0.08182 0.07036 -0.22390 0.30985 -0.72169 0.06816 -0.04801 -0.00002 -0.00009 0.00013 0.00082 -0.00040 0.00005 0.00059 0.00002 0.02495 0.01093 0.23016 0.15235 0.05262 -0.17202 0.36119 0.04121 0.05376 0.01921 0.22647 0.00523 -0.02284 -0.00681 0.25484 -0.29419 0.09716 0.01274 0.25162 -0.19768 0.01572 -0.27212 -0.31436 0.02888 -0.14215 -0.09334 0.23313 0.11523 0.81443 0.60921 -0.12197 0.12206 0.01092 -0.02071 -0.05869 -0.02775 0.02210 -0.14716 -0.01671 0.13035 -0.00597 -0.07310 -0.03094 0.02937 -0.01928 -0.03554 0.00815 0.00475 -0.00003 -0.00004 0.00040 -0.00024 -0.00048 0.00034 0.00042 -0.00001 0.01028 0.08545 0.03695 -0.08813 0.32024 0.24120 -0.01844 0.04151 -0.29100 -0.01099 0.16028 0.00068 -0.03803 0.00047 0.09926 -0.26792 0.09485 0.51974 -0.18238 0.34048 0.06620 -0.71743 -0.08681 0.00293 0.04091 -0.18863 0.01187 -0.03405 -0.19348 -0.18471 0.03069 -0.04758 -0.09624 -0.10519 0.05878 -0.11283 0.19072 0.18030 -0.37359 -0.02991 -0.00031 -0.04455 -0.05602 0.03731 0.00915 0.00706 0.00236 0.00634 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00024 0.00061 0.00106 -0.00133 0.00786 0.01293 -0.04677 -0.02322 -0.12996 -0.06196 0.44374 0.00138 -0.21373 -0.02914 0.56740 0.05890 0.04267 -0.00143 0.01296 -0.00597 0.00106 -0.58342 -0.04061 -0.03275 -0.71182 -0.06324 -0.03362 0.07356 0.08036 -0.00606 -0.02549 0.04762 -0.03539 0.07248 0.00412 -0.04510 -0.02363 0.00314 -0.00001 -0.00184 0.00755 0.02226 -0.00181 0.00124 -0.00040 -0.00009 -0.00017 -0.00008 -0.00011 0.00060 0.00020 0.00102 -0.00599 0.00851 0.00246 -0.00256 -0.00020 -0.00472 0.00384 -0.03267 0.04705 -0.03055 0.01681 0.06746 0.00824 -0.01721 0.01810 -0.05904 0.00870 -0.25970 0.00979 0.33858 -0.89538 1.43209 -0.16561 1.00590 0.64391 -0.00978 0.70950 2.50091 -0.18449 1.37635 -0.22329 0.44471 0.14806 0.65842 -1.33631 -0.03690 -0.17914 0.44708 -2.71645 -0.13041 1.76025 -1.03015 2.16336 0.97109 -0.66476 0.03288 0.27696 -0.16328 -0.62570 0.12893 0.23001 -0.01483 -0.12741 0.00061 -0.00046 -0.00335 0.00080 0.00811 0.00027 0.00103 0.00013 -0.01939 -0.00371 -0.01126 -0.01445 0.08256 0.03992 -0.07876 0.05200 -0.04409 -0.00351 0.19345 0.00087 -0.09576 -0.04019 0.60782 -0.64560 -0.15913 0.59411 -0.91073 -1.71699 -0.18081 1.01190 -0.35176 -0.27234 5.60592 -0.24857 -0.15076 0.85823 2.44753 -3.36174 -0.95943 -1.29158 -0.46234 -1.48466 -0.07239 -0.50073 -1.70501 -0.81367 4.80108 1.31867 -0.02098 -0.00807 -0.07568 -0.62811 0.04849 -0.10742 0.04793 -0.12947 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00137 -0.00022 0.00219 -0.00143 0.00865 0.00303 -0.01773 -0.00054 -0.04818 -0.02718 0.16532 -0.00762 -0.07796 -0.04445 0.65759 0.00723 0.00580 0.01100 -0.00331 0.00887 0.00907 0.72420 0.04945 0.07250 1.47951 0.12452 0.06841 -0.22247 -0.46495 0.10852 0.01560 -0.04477 0.07846 -0.12977 -0.00006 0.05806 0.03362 -0.00351 0.00114 0.00042 -0.00908 -0.10787 0.00716 -0.00464 0.00196 0.00015 0.00045 0.00082 0.00045 0.00000 0.00000 0.00625 0.60032 0.00001 0.00000 -0.00001 0.00000 -0.00191 -0.06155 0.08943 0.06665 -0.00775 0.00608 -0.00356 0.00315 0.00845 0.00280 0.00576 0.00103 0.01955 0.00124 -0.00158 -0.00591 -0.07691 0.03103 0.01182 0.00156 0.00064 -0.00490 -0.00767 0.00092 -0.02041 0.03791 -0.03160 0.00653 -0.01828 -0.05037 0.00581 -0.04819 -0.01803 -0.03275 -0.05894 0.11707 0.03154 0.01908 -0.00774 -0.01137 0.00056 0.00364 -0.00078 -0.00594 -1.17158 -1.31516 0.00129 0.00098 0.00001 0.00001 0.00477 0.43410 0.00010 0.00002 -0.00004 0.00000 -0.00245 -0.07724 0.11252 0.08478 -0.00982 0.00797 -0.00474 0.00422 0.01100 0.00382 0.00701 0.00145 0.02597 0.00172 -0.00256 -0.00897 -0.09938 0.04145 0.01764 0.00225 0.00108 -0.00804 -0.01191 0.00139 -0.03369 0.06484 -0.04821 0.01229 -0.01886 -0.07361 0.01012 -0.07654 -0.02757 -0.05640 -0.09341 0.18652 0.04331 0.03955 -0.01446 -0.02112 0.00048 0.00334 0.00000 -0.00313 1.27444 1.45383 -0.00239 -0.00287 -0.00008 -0.00010 -0.00142 0.01873 -0.00114 0.00000 0.00057 0.00004 0.00806 0.21592 -0.30823 -0.24078 0.02884 -0.02822 0.01794 -0.01416 -0.03349 -0.01537 -0.00649 -0.00654 -0.08195 -0.00691 0.02390 0.05435 0.20364 -0.12446 -0.09702 -0.01825 -0.00956 0.06620 0.08435 -0.00968 0.30361 -0.63410 0.31867 -0.15514 -0.15329 0.41426 -0.09084 0.59456 0.17961 0.58087 0.79458 -1.63832 -0.19514 -0.64196 0.19795 0.30848 -0.00823 -0.06206 -0.01503 0.08915 -0.26464 -0.41131 0.01045 0.01765 0.00023 0.00056 0.00738 -0.01876 0.00331 0.00205 -0.00247 -0.00027 0.00653 0.09013 -0.22619 -0.19207 -0.02224 -0.02343 0.07715 -0.02293 -0.05165 0.00528 -0.18744 0.01021 -0.32718 -0.00245 -0.08919 -0.24731 3.09217 -0.92383 0.10353 0.67300 0.03544 0.00506 1.06859 -0.05477 -0.61779 1.01140 0.04240 0.41231 1.53039 -0.10038 -0.23416 0.11559 0.52013 -1.62505 -2.22328 5.40110 0.33141 2.77127 -0.72346 -1.40739 0.04721 0.26060 -0.10436 -0.25103 0.26788 0.78006 -0.05287 -0.04975 -0.00001 0.00004 -0.00051 0.00035 -0.00016 -0.00001 -0.00010 -0.00001 0.00628 0.09793 -0.05332 0.15107 -0.00511 0.35840 -0.27800 -0.13690 -0.02878 -0.02816 -0.10956 -0.00760 -0.05432 -0.00294 -0.06591 0.05557 -0.19796 0.31622 -0.06973 0.09454 -0.00668 0.23441 0.43243 -0.01878 -0.04695 0.02837 0.15384 0.12286 0.73244 0.63353 -0.01822 0.23607 0.18863 -0.05521 -0.01433 0.25136 0.37462 -0.05262 0.09223 0.00719 0.00098 0.00394 0.00481 0.01328 0.02276 -0.01964 -0.00317 0.00266 0.00000 -0.00002 0.00020 -0.00006 -0.00001 -0.00006 -0.00020 0.00000 -0.00082 -0.01718 0.03573 -0.06935 0.19157 0.16546 0.24951 -0.24296 0.30397 -0.00307 -0.03597 -0.00197 -0.02407 -0.00254 0.07279 -0.11454 0.15738 0.31440 -0.30022 -0.67722 -0.00926 0.17594 0.25991 0.01403 -0.38744 0.11651 0.03132 -0.12325 -0.40465 0.02557 0.05132 0.00282 -0.03925 0.14376 0.00649 -0.07904 0.14525 0.32531 0.33254 0.07044 0.00037 0.02096 0.01626 -0.00176 -0.00929 0.00925 0.00158 0.00033 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00012 0.00029 -0.00048 0.00162 0.00355 -0.01731 -0.00873 -0.06132 -0.03345 0.30970 -0.00038 -0.40713 0.03666 -0.49646 -0.01636 -0.01092 0.00415 0.00019 0.00216 0.01447 -0.65943 -0.06116 0.05638 0.69036 0.04046 0.02764 -0.01609 0.06383 -0.03018 0.02611 -0.04484 0.02123 -0.04968 -0.00861 0.02588 0.01167 -0.00104 -0.00141 0.00211 -0.00603 0.00382 0.00008 -0.00021 -0.00022 0.00004 0.00002 -0.00017 -0.00003 0.00007 0.00043 0.00393 -0.00257 0.00129 -0.00178 -0.00104 -0.00009 -0.00002 -0.01919 0.00218 0.01369 -0.00658 0.06566 -0.03680 -0.03092 0.02123 0.01052 -0.11168 0.01273 0.09023 0.02599 -0.47707 0.07073 1.02182 0.75645 2.24001 0.18391 -0.03954 0.50440 -0.22943 0.06770 -1.01450 -0.44812 -0.21531 -0.20608 -0.73042 0.96354 0.34296 -0.20446 -0.10484 0.33034 -0.45456 0.70238 -1.01320 1.17342 -1.57188 -0.98682 0.01061 0.05106 0.18010 -0.08420 -0.05330 0.18433 -0.03947 -0.01567 -0.00047 0.00049 0.00066 0.00215 -0.00602 -0.00352 -0.00063 0.00001 0.00997 0.00312 0.01907 -0.02373 0.03412 0.04263 0.08805 -0.08047 0.09967 0.00630 -0.05954 0.00450 0.17777 0.02249 -0.18778 0.08456 -0.34843 -0.13295 -0.43528 2.17829 -0.03101 0.87485 -1.82855 0.33865 -4.60839 0.11045 -0.40844 -0.71562 -2.35474 3.55411 1.22850 0.02453 -0.22413 1.97828 0.02662 -0.26500 0.45945 -2.04870 -4.41459 -0.94088 -0.00547 -0.05251 0.32969 0.48128 -0.06055 -0.05866 -0.04620 0.09938 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00025 -0.00021 -0.00080 0.00015 -0.00425 -0.00089 0.00206 -0.00318 -0.00616 -0.00381 0.09432 0.00409 -0.19352 0.04403 -0.63408 -0.02343 -0.01617 -0.00827 -0.00339 -0.00371 -0.01984 0.61323 0.06151 -0.09098 -1.34845 -0.09604 -0.06411 0.09674 0.04661 0.01385 -0.04935 0.09283 -0.06571 0.13658 0.01628 -0.06773 -0.03376 0.00317 0.00249 -0.00455 0.01663 0.01635 -0.00195 0.00152 -0.00015 -0.00015 -0.00020 0.00016 -0.00009 -0.00005 -0.00002 -0.00040 -0.00037 -0.00063 0.00011 -0.00004 -0.00001 0.00768 0.07268 -0.03708 0.14175 -0.16320 -0.09204 0.04269 -0.03515 0.18705 0.01160 -0.04634 0.00398 0.07753 0.00330 -0.04607 0.02102 0.06668 0.07435 -0.11363 -0.01049 -0.01528 0.12039 -0.11265 -0.00130 0.18861 -0.17383 0.03281 -0.01572 0.01009 0.01974 -0.03036 -0.01797 -0.05681 -0.13281 0.11091 -0.18877 0.72497 0.81185 -1.06622 -0.18039 0.00316 0.00029 -0.01124 0.05857 0.03131 -0.00279 0.00023 0.01083 0.00028 -0.00010 0.00114 0.00095 0.00357 -0.00022 0.00099 0.00009 -0.00793 0.00276 -0.02360 0.04368 -0.05807 -0.05875 -0.02453 0.00497 0.17020 0.01649 0.00673 0.01474 0.20821 -0.00871 -0.15801 -0.07745 0.35491 1.39066 -1.26494 -0.43242 -0.09796 0.29680 -1.00197 -0.15114 3.52549 -0.28101 -0.21723 0.54131 1.51094 -1.73453 -0.76988 -0.34023 -0.15002 0.19972 -0.62832 0.39974 -1.89365 -1.60530 3.69710 0.79861 -0.01402 -0.03296 -0.01340 -0.29461 -0.07975 0.00753 0.01365 -0.05939 -0.00001 -0.00006 -0.00041 -0.00053 -0.00021 0.00016 0.00006 0.00001 0.00057 0.04234 -0.09210 -0.11482 -0.03780 -0.19350 0.02902 0.14012 -0.12709 0.00813 0.06624 0.00305 0.02614 0.00235 0.02449 -0.07674 -0.02597 0.11144 0.08439 0.04188 -0.01040 0.11247 -0.03295 0.00356 0.04514 -0.22169 -0.02802 -0.03582 -0.15724 0.04810 0.03863 -0.03670 -0.03089 0.05118 -0.02435 0.17870 1.14120 -0.04145 0.90662 0.36907 -0.00145 0.00052 -0.01570 0.01552 0.03236 0.00952 0.00549 0.00298 -0.00007 0.00042 0.00131 0.00288 -0.00057 -0.00290 -0.00071 -0.00002 0.00118 0.00312 -0.02138 -0.05585 -0.01158 -0.11319 0.03804 0.09826 -0.06545 0.02188 0.02730 0.01418 0.24012 0.03120 -0.20898 -0.24417 -0.58347 1.34513 0.99554 0.64045 -0.08757 1.37199 -0.34457 0.15178 -2.16068 -0.36367 -0.22056 -0.46678 -1.50965 1.92906 0.75311 -0.19031 -0.17933 0.91588 0.26714 -0.83425 -1.77620 -0.67155 -3.19197 -1.06905 -0.00206 -0.01003 0.26985 0.06617 -0.11571 -0.06189 -0.03766 0.01465 -0.00005 -0.00002 -0.00033 -0.00044 -0.00062 0.00011 0.00010 0.00001 0.00172 0.04780 -0.08079 -0.13132 0.08811 0.01587 0.16431 -0.11379 0.16919 -0.00158 -0.02931 -0.00183 -0.01090 -0.00116 -0.02590 0.07941 -0.08447 -0.01120 0.11545 -0.07133 0.00413 -0.05085 0.14029 -0.01318 0.13573 -0.16473 -0.01157 -0.02690 -0.10179 -0.04794 -0.01529 -0.05015 0.00899 -0.05644 -0.08612 0.33361 0.32928 -1.24157 -0.77948 0.03403 -0.00108 -0.01177 -0.01602 0.05727 0.02857 0.00630 0.00187 0.01023 0.00031 -0.00023 -0.00029 0.00142 0.00416 0.00125 0.00039 0.00000 -0.00696 0.01046 -0.03388 -0.04590 0.04035 -0.00184 0.08302 -0.06330 0.13366 0.00007 -0.01847 -0.00223 0.00387 0.00031 -0.12951 0.23693 -0.84631 0.33228 1.43304 -0.65110 0.05385 -0.85066 1.23050 -0.20845 2.74574 -0.45952 0.20770 0.34778 1.10030 -1.85658 -0.57677 0.09351 0.12910 -0.95831 0.50618 -0.99418 -0.71157 2.55544 3.11496 0.47959 0.00038 0.00671 -0.12973 -0.33348 -0.03998 -0.05065 0.02332 -0.06732 0.00000 0.00008 -0.00003 -0.00011 0.00005 0.00016 -0.00015 -0.00005 0.12373 -0.07487 -0.11529 0.12668 0.15814 -0.10734 -0.04076 -0.01848 0.01022 -0.08586 -0.00148 -0.09218 -0.09143 0.01776 -0.14000 -0.07410 -0.04029 -0.04191 -0.02151 -0.06898 -0.02189 -0.01377 -0.05501 -0.07101 -0.01095 -0.10153 0.04721 -0.03194 0.08608 -0.04433 0.13166 0.15327 -0.61441 0.22416 1.03007 0.57871 -0.04453 0.01363 0.07385 -0.46535 -0.00093 0.02606 -0.02806 -0.00721 0.00434 0.00362 -0.01271 -0.00075 0.00013 0.00115 -0.00018 0.00048 0.00202 0.00122 -0.00019 0.00061 0.00811 -0.02803 -0.04278 0.06163 0.09381 -0.07219 -0.02640 0.00549 0.03344 -0.05870 -0.01778 -0.09385 -0.34241 0.06394 -1.20534 -0.86246 -0.28662 -0.28056 -0.16166 -0.20285 -0.06516 -0.09308 -0.09546 -0.07643 -0.11686 -0.12951 0.20959 -0.08010 0.00304 -0.01011 -0.34397 0.46314 -0.63140 -0.79283 -1.29848 -0.94301 0.20004 -0.33582 0.23071 -0.16296 -0.06355 0.04268 -0.09891 -0.13485 -0.00578 -0.02320 -0.06523 -0.02785 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 0.74109 1.22729 0.97793 1.00792 1.11445 0.81875 1.78628 1.79484 1.81426 0.21269 0.21118 0.20805 0.54700 0.65979 0.90880 0.17980 0.40929 0.93261 1.13241 0.85943 0.94736 0.98201 1.14715 1.17357 1.11136 0.44712 0.46014 0.40250 1.17440 0.81418 0.77308 0.53428 0.92929 0.92473 0.79313 0.01930 0.16124 0.28552 1.17435 0.81443 0.74898 0.52302 0.91950 0.94064 0.78655 0.08385 0.22924 0.27142 0.50861 0.21037 0.51388 0.25486 0.51578 0.25692 0.48281 0.14056 -0.5183 -0.5958 1.9197 2.0758 -30.2496 -29.7653 -32.4913 -0.5059 4.5994 -1.3291 0.5858 1.0701 -1.6559 -0.5059 4.5994 -1.3291 -12.8319 -14.2936 0.2067 -5.9037 -4.9102 9.7132 3.7240 -5.6475 0.2487 -2.8198 -369.0487 -93.0393 -39.3341 -6.7856 20.2693 -9.9383 0.0082 1.0624 -0.4166 -73.0468 -68.9945 -24.0940 -5.8538 0.8345 -5.9901 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,2.3/rA:8SOC3C3HHHH/rB:s1;s1;s3;s3;s4;s4;s2;/rC:;;;;;;;; 0.000000 1.825550 0.000000 1.819432 2.755884 0.000000 2.802761 4.015562 1.356601 0.000000 2.464654 2.745078 1.096133 2.164582 0.000000 3.808958 4.833242 2.128753 1.095663 2.512189 0.000000 3.009273 4.484166 2.156377 1.095630 3.145896 1.869550 0.000000 2.318455 0.998604 3.113371 4.215879 3.196776 5.028023 4.599882 0.000000 16.9671028 3.3713441 2.9250482 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= 56 56 56 56 56 MxSgAt= 8 MxSgA2= 8. 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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 8 8 8 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= 666 NPrTT= 3176 LenC2= 656 LenP2D= 2408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 56 RedAO= T EigKep= 4.33D-03 NBF= 56 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 56 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= 56 56 56 56 56 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -551.350550448633 -551.366581728943 -0.016031280311 -551.522264030080 -0.155682301136 -551.531059633063 -0.008795602983 -551.542127077329 -0.011067444265 -551.542229412849 -0.000102335520 -551.542242311069 -0.000012898220 -551.542248289470 -0.000005978401 -551.542299742881 -0.000051453411 -551.542299785724 -0.000000042843 -551.542299778841 0.000000006883 -551.542299789504 -0.000000010662 -551.542299789638 -0.000000000134 -551.542299789665 -0.000000000028 -551.542299789668 -0.000000000003 -551.542299790 15 5.502862446364e+02 -1.618565037084e+03 3.603488118678e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2180558. IVT= 28646 IEndB= 28646 NGot= 939524096 MDV= 938221045 LenX= 938221045 LenY= 938217468 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= 1596 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03921590e-01 -2.34420952e-01 7.55250300e-01 1 2 3 4 5 6 7 8 16 8 6 6 1 1 1 1 -0.020793874 0.066189677 -0.002931567 0.057873087 -0.044714629 -0.002342163 -0.022032848 -0.019912002 0.001612598 -0.020557864 0.003256809 0.000346917 0.009333035 -0.005320766 -0.001170542 -0.005212252 -0.002930278 -0.000484743 -0.004212249 0.006662691 -0.000135612 0.005602965 -0.003231501 0.005105113 0.066189677 0.022151885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -551.559068080390 -551.559077187609 -0.000009107218 -551.559075609980 0.000001577629 -551.559077993999 -0.000002384020 -551.559078026738 -0.000000032739 -551.559078038226 -0.000000011488 -551.559078039045 -0.000000000819 -551.559078039175 -0.000000000130 -551.559078039173 0.000000000002 -551.559078039 9 5.497578606005e+02 -1.602385571467e+03 3.526641493403e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2180558. IVT= 28646 IEndB= 28646 NGot= 939524096 MDV= 938221045 LenX= 938221045 LenY= 938217468 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= 1596 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 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 -88.134783 -18.796915 -9.941593 -9.916243 -7.733094 -5.758963 -5.751488 -5.740383 -0.931398 -0.737431 -0.644990 -0.518233 -0.457695 -0.405204 -0.390702 -0.343615 -0.324741 -0.275308 -0.252064 -0.205217 -0.094803 -0.038651 0.024601 0.057465 0.111211 0.132468 0.197620 0.250623 0.280756 0.286542 0.303402 0.358148 0.420288 0.464195 0.516904 0.526237 0.543249 0.565650 0.648260 0.698111 0.733931 0.768600 0.858745 0.881651 1.035263 1.137177 1.259854 1.305382 5.073255 5.087295 5.117142 7.258875 22.342936 22.639830 41.354921 191.479636 121.096680 29.120652 15.956545 15.957535 18.396266 17.454868 17.463734 17.478728 2.647574 1.852350 2.166798 1.534570 1.577108 1.510365 1.495964 1.914376 1.595122 1.487567 2.315023 1.857106 2.508549 1.546506 2.257478 1.518484 1.149571 1.295534 0.893795 1.328387 1.355365 1.323354 1.390072 1.612709 1.352753 2.595292 2.940481 2.536179 2.704156 2.482966 2.631501 2.671394 2.201605 2.824739 3.161629 2.946701 2.704880 2.587728 2.909849 4.644525 13.832586 13.871759 13.869117 29.659866 57.393174 57.400126 105.861167 495.056461 5.497578606005D+02 PT176S 2017-07-11T22:10:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 S O C C H H H H 0.447970 -0.663062 -0.409152 -0.491969 0.281023 0.231261 0.227303 0.376626 0.00000 -5.75896 -5.75149 -5.74038 -0.93140 -0.73743 -0.64499 -0.51823 -0.45769 -0.40520 -0.39070 -0.34362 -0.32474 -0.27531 -0.25206 -0.20522 -0.09480 -0.03865 0.02460 0.05747 0.11121 0.13247 0.19762 0.25062 0.28076 0.28654 0.30340 0.35815 0.42029 0.46420 0.51690 0.52624 0.54325 0.56565 0.64826 0.69811 0.73393 0.76860 0.85875 0.88165 1.03526 1.13718 1.25985 1.30538 5.07326 5.08730 5.11714 7.25888 22.34294 22.63983 41.35492 191.47964 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 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 -88.13478 -18.79692 -9.94159 -9.91624 -7.73309 -5.75896 -5.75149 -5.74038 -0.93140 -0.73743 -0.64499 -0.51823 -0.45769 -0.40520 -0.39070 -0.34362 -0.32474 -0.27531 -0.25206 -0.20522 -0.09480 -0.03865 0.02460 0.05747 0.11121 0.13247 0.19762 0.25062 0.28076 0.28654 0.30340 0.35815 0.42029 0.46420 0.51690 0.52624 0.54325 0.56565 0.64826 0.69811 0.73393 0.76860 0.85875 0.88165 1.03526 1.13718 1.25985 1.30538 5.07326 5.08730 5.11714 7.25888 22.34294 22.63983 41.35492 191.47964 0.39616 0.00000 0.00000 0.00000 -0.11463 0.00073 -0.00168 0.00010 0.00874 0.01690 0.02354 -0.01092 0.00331 -0.00635 -0.00960 -0.00252 -0.00569 0.00317 -0.00488 -0.00127 0.00687 -0.00313 -0.01149 -0.00605 -0.00033 -0.00156 -0.00582 -0.00432 -0.00035 0.00029 0.00090 0.00158 -0.00058 0.01931 -0.00021 -0.00278 -0.00076 0.00205 0.00425 0.01171 -0.00200 -0.01731 0.00182 -0.00109 -0.00774 0.00144 0.00371 -0.00117 -0.00014 0.00313 0.00159 0.10871 -0.00080 0.00005 0.00008 -1.52030 0.67075 0.00000 0.00002 0.00001 -0.32342 0.00210 -0.00479 0.00028 0.02607 0.05059 0.07062 -0.03286 0.01000 -0.01920 -0.02897 -0.00761 -0.01726 0.00966 -0.01485 -0.00377 0.02081 -0.00950 -0.03515 -0.01821 -0.00122 -0.00450 -0.01738 -0.01272 -0.00105 0.00095 0.00236 0.00448 -0.00238 0.05587 -0.00023 -0.00727 -0.00221 0.00603 0.01231 0.03338 -0.00580 -0.04922 0.00532 -0.00306 -0.02228 0.00440 0.01094 -0.00433 -0.00044 0.01170 0.00619 0.44295 -0.00242 0.00010 0.00014 1.82421 0.01361 0.00002 -0.00016 -0.00013 0.54020 -0.00378 0.00847 -0.00052 -0.05748 -0.11323 -0.15949 0.07521 -0.02327 0.04474 0.06713 0.01762 0.04089 -0.02343 0.03539 0.00811 -0.04902 0.02268 0.08601 0.04174 0.00498 0.00840 0.03866 0.02658 0.00239 -0.00290 -0.00208 -0.00770 0.01159 -0.10731 -0.00325 0.00601 0.00435 -0.01257 -0.02353 -0.05921 0.01106 0.08565 -0.01091 0.00489 0.04160 -0.01058 -0.02315 0.01839 0.00107 -0.05295 -0.03041 -2.52265 0.01909 -0.00029 -0.00143 -1.31197 -0.00464 -0.00004 0.00036 0.00031 0.57110 -0.00338 0.00835 -0.00044 -0.09236 -0.18022 -0.25082 0.11578 -0.03390 0.06612 0.10117 0.02656 0.05670 -0.02992 0.04913 0.01666 -0.07568 0.03375 0.11685 0.07354 -0.00462 0.02709 0.07786 0.06519 0.00413 -0.00156 -0.02566 -0.03119 -0.01796 -0.34062 0.02000 0.08338 0.01341 -0.03362 -0.07977 -0.23756 0.03893 0.36372 -0.03149 0.02407 0.15853 -0.02097 -0.06832 -0.01921 0.00255 0.02795 0.02439 2.99444 -0.03182 -0.00144 0.00235 0.87707 0.00189 -0.00021 -0.00091 -0.00089 0.05202 0.00000 -0.00181 -0.00008 0.16241 0.32672 0.46538 -0.21460 0.06735 -0.12522 -0.18255 -0.04921 -0.09151 0.03854 -0.07828 -0.04775 0.15456 -0.06049 -0.16100 -0.18013 0.04732 -0.10927 -0.23138 -0.22245 0.00419 0.02236 0.17783 0.14417 0.19939 1.35453 -0.16176 -0.55840 -0.04833 0.04977 0.48982 1.16185 -0.28699 -1.99321 0.05941 -0.08185 -0.87981 0.10942 0.43548 0.31834 -0.01282 0.12385 0.03225 -1.91814 0.05690 0.00492 0.02245 -0.40103 -0.00153 0.00108 0.00342 0.00185 -0.02530 -0.00071 0.00330 0.00064 0.08360 0.19007 0.31152 -0.19497 0.03345 -0.12312 -0.20185 -0.06241 -0.17448 0.14418 -0.17499 0.03442 0.16995 -0.15252 -1.03016 -0.21512 -0.37130 0.17099 -0.09843 0.14245 -0.22091 -0.31822 -1.08661 -0.12724 -1.88233 -0.84216 0.46690 1.73796 -0.31109 1.26831 -1.11936 -1.71560 0.68805 4.02202 0.14063 -0.18302 1.73505 -0.37866 -1.68106 -1.14474 -0.00318 -0.30376 -0.03258 1.59089 -0.14734 0.03253 -0.08958 0.32556 -0.00001 -0.00001 -0.00002 -0.00001 -0.00137 0.78012 0.43732 -0.12811 -0.02135 0.03868 0.00720 0.04574 0.10293 -0.03124 0.04418 -0.07838 0.06556 0.01830 0.03412 0.03831 -0.14093 0.02837 -0.11239 0.02734 0.01755 -0.05104 -0.02820 -0.01560 -0.00343 -0.01321 0.07759 -0.01690 0.10614 -0.05563 0.00809 0.12504 -0.03227 0.10391 0.11672 0.08837 -0.06442 0.04080 0.01073 -0.04934 -0.02934 0.01818 -0.01372 0.03692 -0.01325 -0.02956 -0.34022 0.00314 -0.00025 0.00054 0.00058 -0.00021 -0.00009 0.00001 -0.00002 -0.00001 -0.01241 -0.36785 0.75438 0.33474 0.02699 0.02788 0.02581 0.02194 -0.03788 0.01606 0.08670 0.01768 0.10792 -0.07533 0.05192 -0.08525 0.10822 -0.03694 -0.11139 -0.02423 -0.01182 0.01855 -0.00053 0.01073 0.01190 0.04632 -0.02700 0.01251 0.01704 -0.14671 -0.12388 -0.06776 -0.12915 0.06902 -0.05943 0.05058 0.01136 -0.07649 0.03683 0.01238 -0.00850 0.00360 0.01573 -0.03042 -0.06272 -0.33768 0.03066 0.00316 -0.00010 0.00037 -0.00044 -0.00052 0.00004 0.00000 0.00000 0.00000 0.00558 0.26878 -0.23675 0.82995 -0.01562 -0.00623 -0.00621 0.00391 -0.00228 -0.00481 0.00447 -0.10221 -0.07072 -0.05950 -0.03791 -0.18298 -0.04479 0.07920 0.01668 0.01804 -0.00887 0.00208 0.00207 -0.00670 -0.04220 0.00872 -0.01762 0.01035 0.01029 0.04809 0.02855 0.08937 -0.21449 -0.14563 -0.00885 -0.01038 -0.00946 0.00670 0.00929 0.01543 0.00848 0.00441 -0.00833 0.02001 -0.34105 0.06274 0.00822 -0.00051 0.00004 -0.00005 0.00028 0.00017 0.00001 -0.00005 -0.00012 -0.00005 -0.00032 0.19541 0.10935 -0.03195 -0.00359 0.00554 0.00071 0.00579 0.01195 -0.00352 0.00357 -0.00796 0.00588 0.00192 0.00395 0.00288 -0.00780 0.00112 -0.00192 0.00073 0.00252 -0.00249 -0.00055 -0.00084 -0.00234 -0.00493 0.00393 -0.00406 0.02940 -0.01027 -0.00082 0.02748 -0.00902 0.02558 0.03076 0.02365 -0.02852 0.01452 0.00654 -0.01703 -0.01089 0.00065 -0.00445 0.00561 0.05651 0.11919 1.42178 -0.03043 0.00818 -0.00302 0.00432 -0.00251 0.00006 0.00004 -0.00012 -0.00007 -0.00368 -0.09218 0.18870 0.08354 0.00441 0.00424 0.00343 0.00234 -0.00479 0.00187 0.00841 0.00160 0.00982 -0.00634 0.00390 -0.00632 0.00634 -0.00165 -0.00313 0.00070 0.00044 -0.00038 0.00552 0.00454 0.00072 0.00030 0.00074 0.00398 0.00183 -0.03003 -0.02785 -0.02025 -0.03484 0.02470 -0.02245 0.01655 0.00537 -0.02200 0.01146 -0.00049 -0.00799 0.00004 0.00365 -0.00076 0.25303 1.39050 -0.12976 -0.05242 0.00988 -0.00148 -0.00334 -0.00573 -0.00002 -0.00003 0.00002 -0.00001 0.00169 0.06736 -0.05923 0.20714 -0.00255 -0.00085 -0.00091 0.00053 0.00006 -0.00079 0.00028 -0.00878 -0.00634 -0.00514 -0.00281 -0.01260 -0.00290 0.00215 0.00083 0.00207 -0.00077 -0.00009 0.00061 -0.00063 -0.00567 0.00184 -0.00103 -0.00160 0.00058 0.01082 0.00764 0.02177 -0.05134 -0.03488 -0.00022 -0.00575 -0.01122 0.00173 0.00178 0.00715 0.00306 0.00049 0.00006 -0.00193 1.38887 -0.26003 -0.03136 0.01441 -0.00060 0.00122 0.00301 0.00184 -0.00004 0.00019 0.00010 0.00022 -0.00063 0.02856 0.01595 -0.00460 0.04231 -0.08001 -0.01398 -0.10066 -0.22773 0.07075 -0.09302 0.17818 -0.14353 -0.04406 -0.08638 -0.08594 0.31382 -0.06249 0.23412 -0.06317 -0.05332 0.12999 0.07059 0.04630 0.02387 0.06389 -0.22021 0.07401 -0.49167 0.22329 -0.02776 -0.56282 0.15368 -0.47748 -0.57903 -0.48255 0.38921 -0.23780 -0.06584 0.28942 0.19429 -0.06810 0.07746 -0.16610 -0.05020 -0.09636 -1.23743 0.05411 -0.00949 -0.00569 -0.01249 0.00770 -0.00010 -0.00013 0.00018 0.00026 -0.00168 -0.01328 0.02723 0.01187 -0.05484 -0.06316 -0.06136 -0.04240 0.08369 -0.03376 -0.18507 -0.03976 -0.23507 0.16727 -0.11392 0.19093 -0.24615 0.08279 0.24603 0.04957 0.02237 -0.03704 -0.03166 -0.05600 -0.03506 -0.11722 0.05498 -0.06444 -0.05234 0.59839 0.55195 0.35470 0.60962 -0.36421 0.31842 -0.29062 -0.05276 0.45484 -0.20171 -0.05171 0.09178 -0.02531 -0.09221 0.10385 -0.20687 -1.18149 0.11542 0.11538 -0.01585 -0.00507 0.00805 0.01908 0.00003 0.00008 -0.00002 0.00002 0.00060 0.00967 -0.00851 0.02931 0.03112 0.01447 0.01647 -0.01046 0.00260 0.01189 -0.00929 0.21802 0.15376 0.13162 0.08223 0.40113 0.10324 -0.17007 -0.03972 -0.05271 0.02403 -0.00480 -0.01039 0.01838 0.13875 -0.03148 0.05112 -0.00994 -0.03180 -0.19953 -0.13869 -0.41893 0.96638 0.66284 0.04058 0.07558 0.10181 -0.04677 -0.04575 -0.10200 -0.06121 -0.02167 0.03870 -0.05921 -1.15415 0.22286 0.02389 -0.03377 0.00004 -0.00120 -0.00683 -0.00593 0.00021 0.00029 -0.00151 -0.00025 0.00300 -0.00659 -0.00399 0.00099 -0.00109 -0.02943 -0.00915 -0.03403 -0.11437 0.03964 -0.05845 0.09204 -0.11429 -0.00940 0.01898 -0.08697 0.53341 -0.12069 0.84080 -0.14560 0.00967 0.14531 0.09647 -0.05862 0.03774 0.09984 0.07159 -0.19353 1.45048 -0.39710 0.12238 0.65237 0.10764 -0.04621 0.81906 1.55595 -0.20520 -0.04182 -0.08999 0.01810 -0.63683 -0.17846 0.60573 -0.00267 0.02498 0.08442 0.58137 -0.22614 0.04743 -0.03397 -0.02176 -0.04451 0.00037 -0.00043 -0.00109 -0.00082 0.00532 0.00327 -0.00642 -0.00279 -0.01575 -0.02110 -0.02349 -0.02374 0.06320 -0.02978 -0.13641 -0.01509 -0.20139 0.12653 -0.10608 0.18304 -0.35133 0.17357 0.69307 0.21549 0.17445 -0.21191 0.25276 0.20141 0.06047 -0.09973 0.65849 0.17118 0.16065 -0.60589 -0.73893 -1.03461 -0.70756 0.12068 -0.02271 0.60304 -0.33354 -1.74696 0.08152 0.18225 -0.35254 0.26575 0.32539 0.34716 0.09551 0.59241 -0.06786 -0.38577 0.05885 -0.00477 0.03942 -0.07763 -0.00010 0.00037 0.00021 -0.00008 -0.00142 -0.00196 0.00184 -0.00588 0.01013 0.00954 0.00595 -0.00304 0.00826 0.00059 -0.01450 0.20161 0.13226 0.12808 0.08415 0.46034 0.15593 -0.34654 -0.10836 -0.04162 0.02439 0.00676 0.03410 0.05744 0.06723 -0.05105 0.00053 -0.29911 -0.18528 0.20061 0.25058 0.75128 -1.07636 -0.58140 -0.24934 -0.14823 -0.17453 0.25815 0.13759 0.22361 0.21833 0.04811 -0.16385 -0.27924 0.48599 -0.10197 -0.01979 0.10002 -0.00309 0.00917 -0.02236 0.02054 0.00000 0.58058 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.12888 0.02723 0.02645 -0.00425 0.01466 -0.02587 -0.01940 0.03973 0.00209 -0.01625 -0.00388 -0.01557 0.03754 -0.00934 -0.00576 0.03338 -0.00124 0.00263 -0.00014 0.00573 0.00432 0.00232 0.00107 0.00042 -0.00292 -0.00645 0.00153 0.00946 0.01223 0.00459 -0.01450 -0.00268 -0.00775 -0.00127 0.02241 0.04289 -0.00014 0.01933 -0.03194 0.14162 0.00164 -0.00165 0.00189 0.00089 -0.00123 -0.00036 -1.73042 -0.00017 0.00000 0.45939 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.17093 0.03628 0.03556 -0.00597 0.01924 -0.03445 -0.02594 0.05345 0.00280 -0.02190 -0.00534 -0.02073 0.04964 -0.01219 -0.00780 0.04416 -0.00153 0.00378 -0.00034 0.00835 0.00618 0.00341 0.00214 0.00179 -0.00500 -0.00949 0.00093 0.01071 0.01771 0.00638 -0.02039 -0.00358 -0.00905 -0.00449 0.03448 0.06552 -0.00159 0.03127 -0.05165 0.23385 0.00264 -0.00328 0.00403 0.00120 0.00026 0.00006 1.87821 0.00038 0.00000 0.00795 -0.00006 -0.00012 -0.00004 0.00033 -0.00015 0.00010 0.48786 -0.10655 -0.11056 0.02397 -0.04771 0.09803 0.07637 -0.16485 -0.00907 0.06839 0.01858 0.05868 -0.13236 0.02886 0.02393 -0.10609 -0.00010 -0.01770 0.00295 -0.04032 -0.02691 -0.01794 -0.02357 -0.03687 0.04422 0.04601 0.03224 0.03289 -0.07985 -0.02337 0.08021 0.00827 -0.01360 0.08821 -0.21554 -0.39536 0.04161 -0.23184 0.38460 -1.86018 -0.03414 0.04701 -0.06224 -0.00951 0.00577 0.00294 -0.39847 -0.00051 0.00009 -0.00483 -0.00010 0.00012 0.00127 0.00024 -0.00011 -0.00039 0.44643 -0.10620 -0.09492 -0.00245 -0.11132 0.16098 0.10800 -0.19344 -0.00171 0.06738 0.00981 0.11553 -0.47129 0.14705 0.06845 -0.68859 0.07775 0.02213 0.01843 0.03428 -0.01915 0.01409 0.10510 0.17412 -0.15646 0.01210 -0.26173 -0.59794 -0.05437 -0.01206 0.08655 0.07928 0.30016 -0.39590 0.36292 0.56523 -0.16655 0.31835 -0.41460 2.54547 0.05180 -0.01173 0.04136 -0.07811 -0.00049 -0.00830 0.33864 -0.01822 -0.00001 -0.00078 0.00008 0.00006 0.00003 0.00008 -0.00005 0.00005 -0.07043 -0.03482 -0.07982 0.06191 0.16429 -0.05833 -0.06418 -0.26610 -0.27007 0.19289 0.44796 0.01661 0.33218 -0.07485 -0.13662 -0.11071 0.03866 0.04441 0.00881 0.07300 -0.00568 0.05424 0.10411 0.14125 -0.14613 -0.05800 -0.05436 -0.40890 -0.03757 -0.28606 0.12501 0.19693 -0.44592 0.34008 -0.19356 -0.29165 0.05363 -0.01258 -0.07469 0.13810 -0.00450 -0.00001 0.00470 0.00670 -0.00476 0.00026 0.00731 0.00127 0.00000 0.00089 -0.00004 0.00006 -0.00012 -0.00022 -0.00002 -0.00001 0.08472 0.00815 0.04754 -0.08222 -0.10242 0.03729 -0.12694 0.31098 -0.09026 -0.22465 0.48744 -0.09134 -0.32541 0.13612 -0.04323 0.04237 0.06947 -0.01335 0.00197 0.07749 -0.03902 -0.03246 0.16972 0.06466 -0.08026 0.01998 0.16481 0.16324 0.13824 -0.04556 -0.57861 0.57355 0.03670 0.08503 -0.07964 0.05818 0.04223 -0.04222 0.03762 -0.06224 0.00510 -0.00614 0.01449 0.00236 -0.00044 -0.00355 -0.00635 0.00033 0.00001 0.00110 -0.00002 0.00005 0.00022 0.00021 -0.00001 -0.00006 0.11433 -0.06715 -0.12455 0.12424 0.35951 -0.29036 -0.14886 0.19997 0.01695 -0.12905 -0.11822 -0.13521 0.04173 -0.00942 0.01898 -0.45314 0.05909 0.11080 0.03856 0.08243 -0.00977 0.04766 0.00923 -0.00478 0.02604 -0.13526 0.05516 0.26967 0.09720 0.04322 -0.28269 -0.31059 -0.46982 -0.41285 -0.32039 -0.27024 0.05928 -0.02549 0.00143 0.04218 -0.00356 0.00895 -0.01716 -0.01399 -0.00050 -0.00252 -0.00453 -0.00261 -0.00006 0.00081 -0.00002 -0.00032 -0.00083 0.00049 0.00033 -0.00020 -0.03255 -0.00096 -0.02852 0.02736 0.06443 -0.01298 -0.02698 -0.14349 -0.12931 0.10845 0.24834 0.00948 0.27400 -0.09445 -0.08932 -0.12556 0.06632 0.04917 0.05379 0.03104 0.00006 -0.00729 -0.01639 -0.10398 0.10568 0.01999 0.19647 0.81654 0.08979 0.26399 -0.23995 -0.38892 0.90508 -0.10175 0.43827 0.49940 -0.00330 0.08904 0.04377 -0.52625 0.00439 0.00607 -0.08077 0.05425 0.00937 0.01154 -0.04006 0.01194 0.00004 -0.00085 0.00008 -0.00032 0.00061 0.00019 0.00034 0.00009 0.03302 0.00065 0.01360 -0.03770 -0.04235 0.02185 -0.06607 0.15670 -0.04598 -0.13115 0.25198 -0.05106 -0.26045 0.10808 -0.03213 0.02387 0.05423 -0.06231 0.02811 -0.00910 0.02051 0.00941 0.05492 0.04454 -0.06204 0.08217 -0.26263 -0.45635 -0.12989 0.01398 0.83153 -0.92715 -0.06807 -0.46429 0.11011 -0.15409 -0.12041 0.17790 -0.10769 0.33259 -0.00652 -0.02424 -0.00685 -0.03985 0.00676 0.01322 0.03748 -0.00872 -0.00009 -0.00104 0.00019 -0.00016 -0.00143 -0.00094 0.00009 0.00044 0.02342 -0.00871 -0.02484 0.03689 0.11154 -0.10375 -0.05463 0.09630 0.02532 -0.05924 -0.04951 -0.05858 0.04565 -0.02110 0.03979 -0.63078 0.07350 0.10130 0.05309 0.00207 -0.03357 0.00991 0.00278 0.06652 0.04934 0.00012 0.01162 -0.04466 -0.03297 -0.06505 0.48835 0.55406 1.43213 0.98468 0.48241 0.09675 -0.17392 0.08795 -0.14396 0.29265 -0.00152 -0.04965 0.07962 0.09865 -0.00319 0.01209 0.03676 0.01988 0.00000 0.00000 0.60031 -0.00603 0.00001 0.00001 0.00003 0.00000 -0.00848 -0.09727 0.02409 -0.07781 0.00218 -0.01860 -0.00386 -0.00509 0.00155 0.00104 -0.01767 0.00077 -0.00365 -0.00660 -0.06775 0.00944 0.03893 0.03686 -0.00747 0.01158 -0.00199 0.00176 0.00030 0.00271 -0.00035 -0.05487 0.06374 -0.01078 -0.00434 -0.01175 0.06023 0.03049 0.02372 -0.04802 -0.07070 0.06128 0.05209 -0.02566 -0.00387 -0.00452 0.00053 0.00832 0.00733 -0.00855 -1.31341 1.17345 0.00065 0.00096 0.00001 0.00001 0.43421 -0.00411 0.00015 -0.00004 -0.00010 -0.00001 -0.01073 -0.12273 0.03016 -0.09932 0.00275 -0.02398 -0.00506 -0.00647 0.00161 0.00146 -0.02302 0.00104 -0.00484 -0.00829 -0.08753 0.01287 0.04917 0.04873 -0.01145 0.01523 -0.00303 0.00169 -0.00177 0.00401 -0.00791 -0.08664 0.09443 -0.01342 -0.00177 -0.02590 0.09720 0.04976 0.03757 -0.07901 -0.11368 0.09887 0.08202 -0.04697 -0.00055 -0.00365 0.00028 0.00390 0.00273 -0.00197 1.43056 -1.29787 -0.00122 -0.00310 -0.00005 -0.00003 0.01843 -0.00173 -0.00084 0.00003 0.00018 0.00004 0.03113 0.34151 -0.08695 0.28442 -0.01511 0.07469 0.01295 0.02219 -0.00474 -0.00465 0.06248 -0.00248 0.01568 0.01643 0.21661 -0.04456 -0.06565 -0.12616 0.08138 -0.03783 0.01945 0.01604 0.04828 -0.03029 0.23349 0.67150 -0.51875 0.00324 -0.08730 0.34377 -0.87475 -0.53091 -0.26824 0.78882 1.03445 -0.89601 -0.67764 0.61419 -0.16284 -0.07293 -0.00070 -0.01213 0.01223 0.05073 -0.30746 0.37061 -0.00160 0.01086 0.00016 -0.00033 -0.01652 0.00711 0.00251 -0.00067 -0.00127 0.00003 0.00543 0.22482 -0.01747 0.26722 0.04034 -0.01504 0.08821 0.01170 0.00627 -0.02259 0.22439 -0.02801 0.06400 0.10996 1.34651 -0.31247 -1.94179 -1.36036 -1.02364 0.02799 -0.00379 -0.15038 -0.04377 0.12262 -1.53566 -0.78952 -0.76034 0.57166 -0.19467 0.20448 2.00146 1.86151 0.05224 -1.58668 -3.69556 2.23663 1.80489 -2.14440 -0.05133 0.64821 -0.01013 0.04449 0.03648 -0.15127 0.29713 -0.66967 0.03958 -0.03316 -0.00001 -0.00010 0.00009 0.00073 -0.00028 0.00003 0.00045 0.00007 0.01740 -0.01494 0.22580 0.08752 0.05205 -0.24812 0.32021 -0.00790 0.09493 0.06968 0.19463 -0.01572 0.01541 0.14280 0.39456 -0.00392 0.11484 0.01225 0.26455 -0.17647 0.00645 -0.20947 -0.33009 -0.12673 -0.01271 0.09830 0.76040 -0.40897 -0.32083 0.45414 -0.10719 0.02649 -0.08772 0.00174 -0.03335 -0.13486 0.00866 -0.15023 -0.02587 0.14845 -0.00529 -0.04586 -0.02366 0.01609 -0.01840 -0.03009 0.00829 0.00244 -0.00002 -0.00002 0.00034 -0.00027 -0.00034 0.00023 0.00032 -0.00005 0.00708 0.07059 0.02712 -0.16064 0.28773 0.22833 -0.02700 -0.12993 0.27226 -0.10468 0.12325 -0.02130 0.01747 -0.03642 0.30972 0.07690 0.09372 0.46087 -0.17254 0.28007 -0.27325 -0.69587 -0.16090 0.09174 -0.01669 0.12913 -0.31795 0.03269 0.03063 -0.00822 0.05926 0.06486 -0.00788 -0.07263 -0.09152 0.01949 0.18175 0.18489 -0.37447 -0.08438 0.00080 -0.02367 -0.03807 0.02361 0.00965 0.00904 0.00074 0.00399 0.00000 -0.00002 -0.00004 -0.00012 0.00009 -0.00010 -0.00005 -0.00017 -0.00020 0.00227 -0.03679 -0.03971 0.01328 0.08176 -0.05592 0.15654 0.12354 0.41478 0.01532 -0.18859 0.09952 0.54603 -0.11684 -0.05363 0.01374 0.06556 -0.07096 0.10240 0.50168 -0.17643 0.01237 -0.72578 -0.06690 0.02426 -0.17983 0.00679 -0.01991 -0.13359 0.00356 0.09909 0.01563 -0.00689 -0.06299 -0.04854 0.01965 0.03549 -0.05257 0.02000 0.01670 0.00496 0.00864 -0.00561 0.00370 0.00478 0.00136 -0.00105 0.00051 0.00024 0.00097 -0.00530 0.00738 0.00208 -0.00234 -0.00154 -0.00752 0.00893 -0.02589 0.04568 -0.00557 -0.01021 0.05766 -0.01583 0.03860 0.02528 -0.05252 -0.05055 0.15596 0.12902 0.65934 0.25349 1.34311 -0.18021 0.98951 0.67805 0.25473 0.18715 2.53793 0.36662 1.17224 -0.25145 -0.13192 -0.85362 0.16848 -1.17725 0.27764 -0.13217 0.32319 -2.29753 1.56010 0.20964 -1.06850 1.90447 0.55012 -0.53053 0.05626 0.29109 -0.11817 -0.53770 0.11111 0.20581 -0.01572 -0.10915 0.00041 -0.00042 -0.00242 0.00158 0.00554 0.00013 0.00026 0.00046 -0.01143 0.00211 -0.00389 -0.02122 0.08665 0.03581 -0.04935 -0.03759 0.07557 -0.02519 0.16459 0.00680 0.01320 -0.01621 0.69978 -0.03081 -0.20655 0.40674 -0.87638 -1.16914 0.13512 0.61452 -0.39198 -0.57520 5.33881 -0.72867 0.22493 -1.56538 1.48873 -3.00268 -0.54118 1.04948 0.00301 -0.83952 -0.32639 0.24429 -1.34294 -0.68019 4.14726 1.37757 -0.02312 0.02482 -0.06105 -0.42405 0.00293 -0.10731 0.04070 -0.08821 -0.00005 -0.00003 -0.00025 0.00100 -0.00077 0.00046 0.00030 0.00139 0.00115 -0.00125 0.00116 -0.00755 0.01071 0.00933 -0.00746 0.05369 0.05956 0.16317 0.00498 -0.04179 0.08766 0.58873 -0.13653 -0.01327 -0.27115 0.03988 -0.31144 -0.34185 -0.64407 0.13389 -0.50195 1.39291 0.61985 -0.12400 0.02721 -0.07917 0.54291 0.11222 -0.09634 -0.21509 0.06358 0.23127 -0.13080 0.13143 0.01901 -0.34618 0.46328 0.14592 -0.11133 -0.02913 -0.02976 0.05318 -0.02170 -0.03991 0.00360 0.01054 0.00000 0.00000 0.00596 0.60036 0.00001 0.00000 -0.00001 0.00000 -0.00187 -0.07082 0.08697 0.06146 0.00575 0.00217 0.00151 -0.00122 -0.00297 0.00338 0.00636 0.00803 -0.01296 0.00537 0.00709 0.00129 -0.08021 0.03088 0.00737 0.00261 -0.00073 -0.00401 -0.00732 -0.00145 -0.02908 -0.03046 -0.00826 0.02563 0.03856 -0.05250 0.01514 0.02324 -0.01118 -0.04115 0.11729 -0.05616 0.02794 0.02008 -0.01348 -0.01156 0.00122 0.00350 0.00098 -0.00595 -1.17255 -1.31421 0.00115 0.00095 0.00001 0.00001 0.00454 0.43414 0.00010 0.00000 -0.00005 -0.00002 -0.00239 -0.08907 0.10961 0.07823 0.00737 0.00290 0.00188 -0.00174 -0.00401 0.00456 0.00787 0.01064 -0.01725 0.00722 0.00963 0.00267 -0.10401 0.04147 0.01181 0.00372 -0.00112 -0.00643 -0.01159 -0.00202 -0.04701 -0.05229 -0.00125 0.03685 0.05790 -0.08051 0.02543 0.03659 -0.01736 -0.06834 0.18667 -0.08819 0.03696 0.03978 -0.02405 -0.02043 0.00098 0.00312 0.00135 -0.00301 1.27549 1.45172 -0.00214 -0.00280 -0.00008 -0.00008 -0.00135 0.01844 -0.00107 0.00008 0.00056 0.00020 0.00768 0.25139 -0.30367 -0.22365 -0.01991 -0.01262 -0.00352 0.00817 0.01568 -0.01669 -0.01178 -0.03481 0.05591 -0.02503 -0.03175 -0.03425 0.22949 -0.13254 -0.08319 -0.02442 0.00734 0.05131 0.08818 0.00691 0.39139 0.51115 -0.31886 -0.17436 -0.36458 0.57042 -0.22257 -0.26397 0.12714 0.64491 -1.63572 0.74020 -0.12104 -0.60306 0.30432 0.26893 -0.01572 -0.05639 -0.03236 0.08295 -0.26399 -0.40427 0.00850 0.01627 0.00022 0.00044 0.00661 -0.01793 0.00314 0.00148 -0.00203 -0.00173 0.00294 0.11681 -0.22798 -0.18808 -0.06964 -0.02158 0.04219 -0.00615 0.00476 -0.01594 -0.17105 -0.07196 0.19431 -0.05729 -0.01322 0.22342 2.96511 -0.85619 0.29214 0.63486 0.10838 -0.18017 1.03000 0.12449 -0.86225 -0.79803 1.58374 -0.47500 -0.07430 -0.57985 -0.11840 -0.65093 -0.00558 -1.71047 5.03709 -2.00728 0.03632 2.38648 -1.06663 -1.13015 0.09210 0.25265 -0.03777 -0.23553 0.26803 0.73639 -0.04203 -0.04606 -0.00001 0.00002 -0.00050 0.00026 -0.00017 0.00004 -0.00005 -0.00004 0.00536 0.09714 -0.03198 0.17601 0.10989 0.41222 -0.15180 0.08649 -0.05509 0.01945 -0.08901 -0.09355 0.01986 -0.08685 -0.07364 0.00910 -0.17107 0.33117 -0.14566 0.02716 0.19322 0.09115 0.47370 0.12535 0.05257 0.01441 0.76312 -0.30814 -0.31657 0.38798 -0.03712 -0.18537 0.06594 -0.01645 0.19476 -0.08892 0.34165 -0.04343 0.14066 0.01847 0.00169 0.00315 -0.00134 0.01498 0.02105 -0.01832 -0.00195 0.00298 0.00000 0.00000 0.00022 -0.00008 -0.00004 -0.00002 -0.00014 -0.00002 -0.00085 -0.02516 0.03314 -0.11948 0.19150 0.09652 0.36710 0.15055 -0.24588 -0.05186 -0.03000 0.05107 0.04534 0.07676 0.11422 0.00920 0.15729 0.24569 -0.30260 -0.74532 -0.00400 0.14721 0.25846 -0.06589 -0.37897 -0.07771 -0.30356 0.19106 0.00368 0.02843 0.00155 -0.00515 -0.03158 0.09050 -0.07816 0.00729 0.11049 0.35600 0.31428 0.03274 0.00166 0.01381 0.01015 0.00181 -0.00938 0.00951 0.00039 0.00082 0.00000 0.00002 0.00011 -0.00017 -0.00001 -0.00004 0.00002 -0.00004 -0.00090 -0.02219 0.01283 -0.04060 0.00677 -0.04186 0.07861 0.10019 0.02702 0.34814 0.03948 -0.33004 -0.23391 -0.45122 0.08342 0.01828 0.04325 -0.01116 -0.02261 -0.10359 0.65972 -0.17670 -0.16372 0.61265 0.01964 -0.00258 -0.12577 0.17442 0.02021 -0.08106 0.01161 0.00591 -0.02755 0.03093 -0.02722 0.03866 -0.02769 0.06046 0.03502 -0.02814 0.00445 -0.00139 0.00116 0.00046 -0.00414 0.00443 -0.00145 0.00013 0.00008 0.00022 0.00363 -0.00236 0.00142 -0.00159 -0.00114 0.00026 -0.00027 -0.02294 0.00251 0.01276 -0.00041 0.07870 -0.01457 0.01098 -0.05080 0.03116 -0.08824 -0.00938 -0.06764 -0.08742 -0.33618 0.28553 0.85420 0.92122 2.15224 0.18997 0.07300 0.71856 -0.01925 -0.07858 -1.29988 0.67000 -0.22280 0.70723 -0.28818 0.94778 0.34857 0.10973 -0.17211 0.21070 0.63405 -0.43671 -1.10055 0.86435 -1.80593 -0.73057 -0.00402 0.03181 0.19705 -0.09487 -0.04948 0.17208 -0.02462 -0.01744 -0.00034 0.00018 0.00004 0.00157 -0.00439 -0.00283 -0.00038 0.00105 0.00778 -0.00247 0.01361 -0.03586 0.02094 0.03249 0.10900 0.03236 -0.09645 -0.01040 -0.03841 0.04994 -0.06434 0.09396 -0.16189 0.02752 -0.29299 0.01769 -0.65243 1.73747 0.25355 1.28577 -1.39237 0.43185 -4.53491 0.83876 -0.14237 2.01799 -1.08199 3.03252 0.99216 0.08646 -0.26817 1.42320 -0.37710 -0.33868 0.51252 -2.09095 -3.83608 -0.69970 -0.03941 -0.11327 0.29461 0.34817 -0.02636 -0.05769 -0.02382 0.07242 -0.00005 -0.00010 -0.00062 0.00072 -0.00068 -0.00031 0.00011 -0.00012 0.00022 0.00193 0.00329 -0.00766 0.00160 -0.00695 0.01428 0.02497 -0.00064 0.11173 0.03729 -0.16322 -0.17832 -0.55822 0.12070 -0.02164 -0.16500 -0.09812 -0.39664 0.24391 -0.65660 0.31884 -0.01585 -1.23072 -0.62712 0.03411 -0.03888 0.02773 -0.19914 0.21990 0.07472 0.17430 -0.04390 0.16397 -0.25326 -0.07515 0.21484 -0.46935 -0.31135 0.11907 0.01322 -0.02036 0.02333 0.05251 0.00352 -0.03902 0.00650 0.01060 -0.00004 0.00002 -0.00044 -0.00045 -0.00052 0.00007 0.00002 -0.00008 0.00623 0.07603 -0.01864 0.17775 -0.11800 -0.10423 0.07003 0.06542 -0.16133 0.03257 -0.03167 0.04636 -0.04809 0.00210 -0.04593 0.01128 0.07873 0.09395 -0.11048 0.01468 0.01669 0.12277 -0.08159 -0.01378 0.22979 0.13056 -0.04703 -0.08650 -0.02215 0.05817 -0.01609 0.07319 0.07659 -0.09152 -0.18010 0.04346 0.68882 0.78949 -1.05157 -0.31891 0.00773 -0.00085 -0.00639 0.04743 0.03441 -0.00076 -0.00206 0.00893 0.00019 -0.00029 0.00154 0.00145 0.00238 -0.00022 0.00030 0.00068 -0.00210 0.00583 -0.01225 0.06106 -0.04861 -0.06037 0.01556 0.04175 -0.13210 0.05075 0.01708 0.08537 -0.12190 0.02517 -0.09013 0.12301 0.28654 1.31013 -1.21879 -0.24774 -0.18549 0.06332 -1.05014 -0.28237 3.43151 -0.28654 0.15305 -0.85558 0.92418 -1.59163 -0.71971 0.25099 -0.09187 0.35321 0.47441 -0.43015 -1.71575 -1.48939 3.44304 1.17527 -0.03640 -0.00552 0.00016 -0.19662 -0.10607 0.00310 0.02296 -0.03993 -0.00002 -0.00002 -0.00039 -0.00052 -0.00027 0.00014 0.00009 -0.00003 0.00079 0.05268 -0.09367 -0.10820 -0.09711 -0.19335 -0.05847 -0.09055 0.13239 0.00558 0.05604 0.00989 -0.01888 0.01982 0.07694 0.02040 -0.03207 0.12397 0.07118 0.04224 0.02604 0.11477 0.00809 0.00614 0.05090 0.20562 -0.16925 0.04439 -0.00523 0.10183 0.06133 0.06636 0.01269 0.01203 0.16154 -0.18189 1.11940 0.07422 0.93095 0.25817 0.00157 -0.00094 -0.01897 0.02215 0.03119 0.00881 0.00295 0.00407 -0.00002 0.00015 0.00116 0.00258 0.00012 -0.00233 -0.00083 0.00084 0.00081 0.00127 -0.02436 -0.05874 -0.05837 -0.11806 -0.01923 -0.08024 0.07486 0.02702 0.03531 0.04526 -0.13220 0.06214 0.04651 0.22212 -0.60197 1.46376 0.77348 0.41058 0.37637 1.41743 0.09488 0.18009 -2.17962 0.76229 -0.40102 1.16494 -0.57825 1.68816 0.63845 0.20113 -0.16236 0.71621 -0.83374 0.26788 -1.72725 -0.84383 -3.05614 -0.72978 -0.03605 -0.03807 0.25378 0.00777 -0.10326 -0.05573 -0.01863 0.00322 -0.00004 -0.00002 -0.00035 -0.00045 -0.00053 0.00007 0.00013 -0.00001 0.00155 0.05589 -0.08137 -0.14639 0.06136 -0.00879 0.20154 0.08645 -0.13588 0.00257 -0.02620 -0.00029 0.00743 -0.01399 -0.06757 -0.02248 -0.10026 -0.01815 0.12189 -0.06366 -0.00187 -0.07263 0.13188 -0.00131 0.14673 0.12281 -0.15547 0.01293 0.03175 -0.01353 -0.02464 0.00576 0.00263 -0.07043 0.29809 -0.12046 0.41330 -1.25186 -0.69270 0.01872 0.00086 -0.01231 -0.01433 0.04721 0.02975 0.00586 0.00156 0.00841 0.00024 -0.00006 0.00004 0.00171 0.00319 0.00120 0.00019 -0.00032 -0.00516 0.01536 -0.03082 -0.05192 0.04111 -0.01829 0.11303 0.06822 -0.10183 0.01167 -0.02064 0.00828 -0.00247 -0.01788 -0.19698 -0.03518 -0.91716 0.27818 1.42760 -0.40279 -0.17765 -1.10328 0.96891 -0.14209 2.76374 -0.15325 -0.11838 -1.12037 0.53816 -1.50443 -0.45674 -0.04889 0.21255 -0.60943 -0.87487 0.72474 -0.80503 2.57845 2.80210 0.35367 0.00604 0.04604 -0.13470 -0.25242 -0.05904 -0.05036 0.01171 -0.05117 -0.00001 0.00004 -0.00011 -0.00006 -0.00007 0.00021 -0.00007 -0.00011 0.14142 -0.05236 -0.08360 0.06712 0.17812 -0.13389 -0.07209 0.07109 -0.01478 -0.05888 -0.01475 -0.08435 0.05943 -0.00602 -0.01926 0.17521 -0.02618 -0.01748 -0.02656 -0.02401 0.02837 -0.00893 -0.05205 -0.08518 0.01702 0.10731 -0.00255 -0.12237 0.05911 0.08025 0.07234 0.03429 -0.64144 0.24191 0.53567 1.03681 0.08891 0.01304 0.08252 -0.43008 -0.00097 0.02251 -0.03011 0.00564 0.00579 -0.00088 -0.01051 0.00159 0.00012 0.00135 -0.00003 0.00034 0.00189 0.00122 -0.00027 0.00044 0.01332 -0.02140 -0.03242 0.03214 0.11169 -0.09512 -0.05184 0.04230 -0.03119 -0.03005 -0.02344 -0.07251 0.17449 -0.01992 -0.09235 1.46936 -0.22126 -0.22028 -0.13865 -0.10602 0.06469 -0.05828 -0.10032 -0.07519 -0.11494 0.04947 -0.06493 -0.12700 0.05526 0.09042 -0.38660 -0.25028 -0.47534 -0.87483 -0.96516 -1.18592 0.05212 -0.22645 0.16346 -0.36681 -0.07496 0.05726 -0.07551 -0.12794 -0.00699 -0.01336 -0.07807 -0.02593 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 0.74116 1.22718 0.97947 1.00718 1.11891 0.85443 1.78628 1.79499 1.81007 0.21274 0.21155 0.20946 0.54054 0.65093 0.84385 0.27093 0.50607 0.89840 1.13263 0.85926 0.96288 0.98307 1.13534 1.16230 1.04540 0.49532 0.50710 0.32721 1.17454 0.81423 0.76698 0.57618 0.88405 0.90765 0.77979 0.02903 0.17798 0.27899 1.17445 0.81440 0.75717 0.53763 0.91588 0.93798 0.75458 0.07692 0.21656 0.25930 0.50568 0.21513 0.50871 0.26132 0.50949 0.25764 0.48212 0.15097 Mulliken charges: 1 1 2 3 4 5 6 7 8 S O C C H H H H 0.335873 -0.610516 -0.389411 -0.444874 0.279191 0.229964 0.232864 0.366910 0.00000 -6.25728886e-01 4.15666683e-02 6.60912382e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5904 0.1057 1.6799 2.3157 -31.4144 -30.5721 -31.4125 1.1784 3.8959 -0.1997 -0.2814 0.5609 -0.2795 1.1784 3.8959 -0.1997 -25.7456 -8.8747 15.1337 -8.7162 0.3451 13.5009 3.6348 -3.6246 2.5285 -1.9465 -408.3638 -91.9795 -54.0412 6.0767 17.6189 -5.6322 9.3144 10.4592 8.2926 -81.8289 -71.8203 -25.1424 0.6874 0.7747 -5.2474 0 -551.559078 9.278E-9 1.392E-4 -0.2092127,0.4170191,-0.2078064,0.8761077,2.8965273,-0.148497 C01 [X(C2H4O1S1)] -0.6257289 0.0415667 0.6609124 @ 0.000083708 0.000298357 -0.000079459 0.000088908 -0.000152195 0.000086858 -0.000425768 -0.000292922 0.000040009 0.000169231 0.000091132 -0.000006362 0.000048785 0.000102452 -0.000007868 0.000022316 0.000013703 0.000000929 0.000009480 -0.000060747 0.000000195 0.000003340 0.000000221 -0.000034302 72.0858 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,2.3/rA:8SOC3C3HHHH/rB:s1;s1;s3;s3;s4;s4;s2;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000137617 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2H4OS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 72.0858 0 1 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,2.3/rA:8SOC3C3HHHH/rB:s1;s1;s3;s3;s4;s4;s2;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18958.inp" -scrdir="/scratch/" chk=000137617-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 000137617 1 2 3 4 5 6 7 8 32 16 12 12 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 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| 0.000411 0.000150 0.004900 0.002218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.066616e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 148.4044562669 56 124 56 20 20 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 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,2.3/rA:8SOC3C3HHHH/rB:s1;s1;s3;s3;s4;s4;s2;/rC:;;;;;;;; 0.000000 1.825551 0.000000 1.819432 2.755884 0.000000 2.802761 4.015562 1.356601 0.000000 2.464654 2.745078 1.096133 2.164582 0.000000 3.808958 4.833242 2.128753 1.095663 2.512189 0.000000 3.009274 4.484167 2.156377 1.095631 3.145897 1.869550 0.000000 2.318455 0.998604 3.113371 4.215880 3.196775 5.028023 4.599883 0.000000 C2H4OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 72.0858 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,2.3/rA:8SOC3C3HHHH/rB:s1;s1;s3;s3;s4;s4;s2;/rC:;;;;;;;; 16.9670859 3.3713437 2.9250473 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= 666 NPrTT= 3176 LenC2= 656 LenP2D= 2408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 56 RedAO= T EigKep= 4.33D-03 NBF= 56 NBsUse= 56 1.00D-06 EigRej= -1.00D+00 NBFU= 56 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= 56 56 56 56 56 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 0 1 -551.389706230721 -551.348387978293 0.041318252428 -551.527790838019 -0.179402859726 -551.541163770712 -0.013372932693 -551.557630477148 -0.016466706436 -551.558702555028 -0.001072077879 -551.558928330948 -0.000225775920 -551.558937269760 -0.000008938812 -551.559059894259 -0.000122624499 -551.559059962350 -0.000000068091 -551.559059945867 0.000000016483 -551.559059966002 -0.000000020135 -551.559059966263 -0.000000000261 -551.559059966355 -0.000000000092 -551.559059966356 -0.000000000001 -551.559059966354 0.000000000001 -551.559059966 16 5.497578713247e+02 -1.602385474493e+03 3.526640869346e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2180650. IVT= 28738 IEndB= 28738 NGot= 939524096 MDV= 938220953 LenX= 938220953 LenY= 938217376 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= 1596 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= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 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= 939523956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2152762. 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= 1596 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.67D-15 3.70D-09 XBig12= 1.65D+02 7.32D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.67D-15 3.70D-09 XBig12= 2.42D+01 1.09D+00. 24 vectors produced by pass 2 Test12= 2.67D-15 3.70D-09 XBig12= 1.52D-01 9.67D-02. 24 vectors produced by pass 3 Test12= 2.67D-15 3.70D-09 XBig12= 8.67D-05 1.80D-03. 13 vectors produced by pass 4 Test12= 2.67D-15 3.70D-09 XBig12= 5.38D-09 1.56D-05. 3 vectors produced by pass 5 Test12= 2.67D-15 3.70D-09 XBig12= 6.12D-13 1.89D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 112 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 42.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 69.332 -1.682 34.851 1.968 -2.120 22.848 141.593 -9.513 63.405 9.693 -4.033 33.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT49.600S 2017-07-11T22:10:52.000+02:00 -88.13478 -18.79692 -9.94160 -9.91625 -7.73309 -5.75896 -5.75149 -5.74038 -0.93140 -0.73743 -0.64499 -0.51824 -0.45770 -0.40521 -0.39070 -0.34361 -0.32474 -0.27531 -0.25206 -0.20521 -0.09480 -0.03865 0.02460 0.05746 0.11121 0.13247 0.19762 0.25062 0.28072 0.28652 0.30339 0.35816 0.42031 0.46424 0.51691 0.52626 0.54326 0.56569 0.64828 0.69811 0.73394 0.76859 0.85875 0.88165 1.03526 1.13716 1.25986 1.30538 5.07330 5.08731 5.11716 7.25888 22.34293 22.63983 41.35492 191.47964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 S O C C H H H H 0.335863 -0.610516 -0.389376 -0.444884 0.279175 0.229967 0.232864 0.366908 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 S O C C 0.335863 -0.243608 -0.110201 0.017946 0.00000 6.15492227e-01 1.71558366e-01 6.49493686e-01 6.93316812e+01 -1.68247749e+00 3.48506577e+01 1.96800605e+00 -2.12046308e+00 2.28480795e+01 -19.8683 -11.0658 0.0021 0.0028 0.0031 1.8493 90.5100 196.5493 345.6761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 90.4096 196.5462 345.6759 375.9164 587.7608 624.1701 665.5308 918.3257 960.9736 1022.0577 1142.4593 1245.7958 1391.2419 1590.6553 3098.9209 3148.4686 3208.8213 3487.7508 2.2752 4.2215 1.0935 3.9791 1.5879 10.8199 3.8138 1.3676 1.0952 1.3520 1.0758 1.2181 1.2161 3.9639 1.0585 1.0971 1.1150 1.0677 0.0110 0.0961 0.0770 0.3313 0.3232 2.4836 0.9953 0.6795 0.5959 0.8321 0.8273 1.1139 1.3868 5.9092 5.9889 6.4079 6.7640 7.6524 15.4212 2.2454 128.6320 6.4884 26.7575 15.5373 7.2987 67.1161 69.3738 8.2770 26.8376 5.6803 7.0429 33.7630 1.2182 2.9026 10.4893 21.6409 16 8 6 6 1 1 1 1 0.00 0.01 0.06 -0.03 -0.01 -0.14 -0.02 0.05 0.20 0.07 -0.06 -0.16 -0.15 0.22 0.56 0.00 0.06 -0.07 0.23 -0.24 -0.55 -0.26 -0.08 -0.14 0.08 0.16 0.03 -0.25 -0.19 0.00 0.11 0.09 -0.07 0.02 -0.20 0.00 0.35 0.05 -0.26 0.24 -0.52 -0.13 -0.30 -0.16 0.19 -0.30 -0.16 -0.01 0.00 0.00 0.01 0.03 0.06 0.00 0.01 -0.03 -0.02 0.01 0.01 0.00 0.01 -0.07 -0.10 0.00 0.00 -0.07 0.02 0.07 0.10 -0.67 -0.70 0.10 0.12 -0.02 0.04 0.19 0.01 -0.03 -0.19 0.19 -0.03 -0.30 -0.11 -0.03 -0.22 0.21 0.03 -0.06 -0.38 0.10 -0.67 -0.22 -0.07 -0.01 -0.13 -0.02 -0.04 0.01 0.04 0.02 -0.03 0.00 0.08 0.01 -0.19 0.01 0.01 0.04 -0.04 0.22 0.26 0.01 0.22 0.74 -0.07 -0.26 -0.40 -0.08 -0.06 0.00 0.27 -0.19 -0.01 -0.47 0.43 0.04 -0.03 -0.07 -0.08 -0.05 -0.02 0.01 -0.15 0.04 0.20 -0.12 0.18 0.40 0.00 -0.19 -0.31 -0.07 0.16 0.17 0.10 0.16 0.00 0.02 -0.06 0.00 -0.16 -0.33 -0.02 -0.12 -0.03 0.02 -0.06 -0.19 0.19 -0.52 0.49 0.07 0.43 -0.01 -0.19 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.06 -0.02 0.08 0.15 -0.05 0.06 0.12 0.13 -0.35 -0.63 0.08 -0.29 -0.55 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.06 -0.06 0.02 0.01 -0.01 -0.33 0.27 0.68 0.12 -0.16 -0.16 -0.17 0.22 0.46 -0.02 0.04 -0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 -0.04 -0.10 0.06 0.06 0.10 -0.04 -0.42 -0.33 -0.20 0.42 -0.28 0.31 -0.50 -0.12 -0.16 -0.01 0.01 0.00 0.01 -0.01 -0.02 0.03 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.73 0.66 -0.17 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.08 0.03 -0.03 0.09 -0.05 0.87 0.22 0.18 0.11 -0.08 0.04 -0.34 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.02 0.03 -0.02 0.00 0.00 -0.11 -0.10 0.01 -0.46 0.43 -0.31 -0.66 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.06 0.09 -0.35 0.09 -0.11 -0.14 -0.25 0.09 0.12 -0.48 0.23 0.47 0.34 -0.09 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 0.01 -0.02 0.04 -0.16 0.09 0.53 0.43 -0.14 0.12 -0.59 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 0.04 -0.01 0.02 -0.01 -0.20 0.83 -0.45 0.00 0.00 0.00 0.05 -0.22 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.04 0.08 -0.04 0.04 -0.15 0.08 -0.56 -0.42 0.13 0.14 -0.58 0.32 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.21 -0.97 298.150 1.00000 1 2 3 4 5 6 7 8 16 8 6 6 1 1 1 1 31.97207 15.99491 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 75.99829 106.36719 535.31807 616.99556 0.99998 -0.00145 -0.00556 0.00127 0.99948 -0.03213 0.0056 0.03212 0.99947 asymmetric 1 0.81429 0.16180 0.14038 16.96709 3.37134 2.92505 144158.9 130.08 282.79 497.35 540.86 845.66 898.04 957.55 1321.26 1382.62 1470.51 1643.74 1792.42 2001.68 2288.60 4458.65 4529.94 4616.77 5018.09 0.054907 0.060373 0.061317 0.026303 -551.504153 -551.498687 -551.497743 -551.532757 37.885 17.641 73.693 0.000 0.000 0.000 0.889 2.981 38.900 0.889 2.981 25.066 36.107 11.679 9.727 1 0.602 1.956 3.651 2 0.636 1.845 2.165 3 0.724 1.584 1.186 4 0.747 1.521 1.056 5 0.945 1.058 0.471 0.796736e-12 -12.098686 -27.858253 0.143491e+14 13.156825 30.294709 0.455991e-24 -24.341044 -56.047325 1 0.227399e+01 0.356788 0.821536 2 0.101582e+01 0.006819 0.015701 3 0.535227e+00 -0.271462 -0.625064 4 0.482342e+00 -0.316645 -0.729103 5 0.257241e+00 -0.589660 -1.357742 0.821234e+01 0.914467 2.105638 1 0.282831e+01 0.451527 1.039679 2 0.163221e+01 0.212776 0.489935 3 0.123244e+01 0.090766 0.208996 4 0.119473e+01 0.077271 0.177922 5 0.106229e+01 0.026244 0.060429 0.100000e+01 0.000000 0.000000 0.260412e+08 7.415661 17.075190 0.670961e+05 4.826697 11.113881 000137617 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5644 0.4361 1.6508 2.3158 -30.5855 -30.4498 -31.3499 0.1206 -3.5887 0.1043 0.2096 0.3452 -0.5548 0.1206 -3.5887 0.1043 4.4926 2.1399 3.4894 -0.5583 1.0756 9.4540 -8.4311 2.9188 0.5297 -5.7378 -393.8960 -96.9910 -46.6576 3.5245 -13.1294 -4.6640 -1.0858 -6.6639 0.8103 -79.3659 -73.4202 -23.1649 1.5881 -4.2631 -6.6221 (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) 0 1-A -551.55906 3.74E-9 1.499E-4 0.0549072 0.0603731 C01 [X(C2H4O1S1)] -0.6257523 0.0415653 0.6609171 0.1449759 -0.0211465 0.1242985 -0.2293964 0.1063152 -0.1102928 0.300801 -0.1647233 0.1442243 -0.6044126 -0.1363559 -0.029835 0.0201656 -0.4198667 0.1367153 -0.3520066 0.1877256 -0.1922357 0.4412181 0.197427 -0.1829443 0.2167603 0.09609 0.0520499 -0.1082482 0.0811061 -0.2293954 -0.3537308 -0.0076894 0.0110722 -0.0251672 0.0372152 0.0682931 -0.0670891 0.0709877 -0.381421 0.0318253 -0.0109075 0.0326463 -0.0614862 -0.0492895 -0.0305999 0.1300625 -0.0238782 0.1934684 -0.0379484 -0.1000901 0.0139098 -0.0657476 0.0364015 -0.0244716 0.0126139 -0.0301664 0.2101983 0.1052413 0.0044549 0.0222843 0.02936 -0.0666234 -0.0521329 0.0203786 -0.0290343 0.1929255 0.2728312 0.0743076 0.0085681 0.1155115 0.2597577 -0.0395609 0.0634878 -0.0920173 0.0622356 69.3911768|-1.942847|34.8719814|-0.61324|-2.0056553|22.7672602 0.19117231 0.00728618 0.18438812 0.02080382 -0.05670370 0.05515250 -0.07155935 0.04810139 -0.01633006 0.11183929 0.05648593 -0.07185005 0.01635653 -0.06633000 0.08305806 -0.04724649 0.04239172 -0.03696119 0.06127272 0.02816494 0.46443252 -0.07174574 -0.03318106 0.01270523 -0.02480312 -0.00307021 -0.00372459 0.61994538 -0.06364221 -0.09884520 0.01206803 0.01587975 0.00821185 0.00202163 -0.16815134 0.55116826 0.01412921 0.01594692 -0.02734773 -0.00381064 -0.00244835 -0.00037255 -0.10742809 0.07537214 0.12443753 -0.03064180 -0.00340501 0.00416945 -0.00033513 -0.00101734 -0.00022883 -0.44573985 0.14713096 0.08307604 0.75504642 -0.01565810 0.00490307 0.00653656 -0.00455015 0.00051001 -0.00205721 0.13074501 -0.14810504 -0.03540588 -0.04785305 0.62668215 0.00647138 0.00099370 0.00417566 -0.00281628 0.00086131 0.00052122 0.07471448 -0.03740248 -0.06083465 -0.10127237 0.08776145 0.12703067 -0.00871032 -0.02719986 -0.00056372 0.00445141 0.00226645 0.00054935 -0.05491053 0.05863113 0.01103588 -0.00182596 0.02809339 0.00606798 0.06398580 0.00097776 -0.01396515 -0.00080893 0.00089882 0.00275140 -0.00073859 0.06486949 -0.31404014 -0.04920899 -0.00587772 -0.00206933 -0.00058914 -0.06159795 0.32539203 0.00072083 0.00589429 0.00344941 0.00109257 -0.00105407 -0.00073871 0.01488962 -0.04929634 -0.04390498 0.00106815 -0.00618933 0.00381533 -0.01831582 0.05099509 0.03379966 -0.00004464 0.00147462 0.00064767 -0.00073228 0.00059307 0.00030037 -0.01811591 -0.02024701 -0.00012672 -0.21476274 -0.13951247 0.00458411 0.00047698 0.00084199 -0.00100716 0.22776703 0.00318485 0.00131738 -0.00203724 0.00003695 -0.00008746 0.00028137 0.01236549 0.00675299 -0.00211845 -0.14308816 -0.16893333 -0.00075774 -0.00014653 0.00102458 0.00118953 0.14864000 0.17149279 -0.00356321 -0.00394258 0.00754896 0.00221480 0.00064510 0.00091060 0.01017047 0.00223060 0.00389511 0.00068138 -0.00021737 -0.03107943 -0.00125597 0.00089967 -0.00626577 -0.00551181 0.00307892 0.02181292 0.00082874 0.00112197 -0.00006777 0.00008164 -0.00068815 -0.00038577 -0.00396547 0.03005806 0.00558686 -0.06140645 0.04919518 0.01160966 -0.00324951 0.00018715 0.00216805 0.00518972 -0.02101109 -0.00326139 0.06262219 -0.00009202 0.00099569 0.00088960 0.00006654 -0.00026288 0.00006854 -0.00411162 -0.00498846 -0.00056995 0.05460997 -0.31324787 -0.05117342 0.00009690 0.00115746 -0.00123614 0.00836092 -0.01152818 -0.00269627 -0.05897281 0.32787065 0.00217511 0.00010475 -0.00490042 -0.00076199 -0.00004219 -0.00054251 0.00008107 -0.00360750 0.00334521 0.01144490 -0.05072556 -0.04331767 0.00205324 -0.00082697 0.01009447 0.00084080 0.00032511 0.00329992 -0.01545313 0.05476308 0.03186471 -0.00929920 0.00580176 -0.02136463 -0.01894246 0.01176025 -0.01053675 -0.00066475 0.00034067 -0.00246254 -0.00033451 -0.00045981 0.00064102 -0.00021786 -0.00029954 -0.00061625 0.00022184 0.00001850 0.00052573 -0.00010085 0.00004213 -0.00038001 0.02933778 0.01145762 -0.00694387 0.02369915 0.00589670 -0.02233094 -0.07013241 0.00053423 -0.00015427 -0.00156743 -0.00049964 0.00026033 0.00030631 -0.00014353 -0.00025086 -0.00030303 -0.00015112 -0.00003877 0.00000193 0.00010969 0.00000359 0.00000928 -0.01720395 0.02945479 0.00650935 -0.00468509 -0.00111720 -0.04086113 -0.04248328 -0.42724938 -0.00140818 -0.00138608 0.00078205 0.00106126 0.00029732 -0.00031112 0.00042907 0.00027787 -0.00024942 0.00027272 0.00003849 -0.00012231 -0.00019651 -0.00004543 0.00015629 0.03419343 0.04798621 0.42811109 -0.00014561 -0.00036930 0.00005283 -0.00001984 0.00020603 -0.00007195 0.00041101 0.00031468 -0.00001677 -0.00016368 -0.00010637 0.00000910 -0.00004742 -0.00011064 0.00000194 -0.00002010 -0.00001286 0.00000122 -0.00001968 0.00008783 -0.00000991 0.00000532 -0.00000938 0.00003355 0.000145614 0.000369297 -0.000052827 0.000019839 -0.000206030 0.000071946 -0.000411008 -0.000314682 0.000016773 0.000163678 0.000106366 -0.000009096 0.000047421 0.000110644 -0.000001935 0.000020100 0.000012857 -0.000001222 0.000019680 -0.000087828 0.000009909 -0.000005325 0.000009376 -0.000033548 72.0858 AuxInfo=1/0/N:4,3,2,1/CRV:1.3,2.3/rA:8SOC3C3HHHH/rB:s1;s1;s3;s3;s4;s4;s2;/rC:;;;;;;;;