Gaussian 09 GINC-KIMIK2065 CBGUSER 000087017 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 115.5608 0 1 AuxInfo=1/0/N:4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3/rA:9ClSC3C3C3C3HHH/rB:;s1;s3;s2s3;s2s4;s4;s5;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21719.inp" -scrdir="/scratch/" chk=000087017.chk nprocshared=4 mem=3GB #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 000087017 1 2 3 4 5 6 7 8 9 35 32 12 12 12 12 1 1 1 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 1 1 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 1 2 2 3 3 4 4 5 6 3 5 6 4 5 6 7 8 9 1.7085 1.7125 1.7123 1.4248 1.3775 1.3775 1.0828 1.0813 1.0809 estimate D2E/DX2|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 5 1 1 4 3 3 6 2 2 3 2 2 4 2 3 3 3 4 4 4 5 5 5 6 6 6 6 4 5 5 6 7 7 3 8 8 4 9 9 91.7981 122.9204 125.0248 112.0548 112.0594 125.0296 122.911 112.0406 119.9964 127.963 112.0471 120.3398 127.6131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 1 1 5 5 1 1 4 4 3 3 7 7 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 4 4 4 4 5 5 5 5 6 6 6 6 3 8 4 9 6 7 6 7 2 8 2 8 2 9 2 9 -0.0029 179.9975 -0.0023 -179.9994 179.983 -0.008 -0.009 180.0 -179.9846 0.0149 0.0072 -179.9933 0.0067 -179.9963 179.998 -0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 100 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 9 9 9 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= 1275 NPrTT= 6019 LenC2= 1212 LenP2D= 4326. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.30D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01824 0.01924 0.02081 0.02131 0.02167 0.02221 0.11072 0.15977 0.16029 0.21004 0.22615 0.24951 0.26221 0.33200 0.34474 0.35719 0.35878 0.35905 0.41662 0.46346 0.52004 RFO step: Lambda=-2.58365022D-06. 1 2 3 0.00137354 0.00000212 0.00000000 0.00000211 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3.41843 3.39104 3.39867 2.72615 2.61031 2.61471 2.06245 2.05436 2.05599 1.57857 2.12999 2.14345 2.00974 1.95655 2.15774 2.16890 1.92687 2.10252 2.25380 1.95305 2.08325 2.24688 -0.00003 -3.14157 -0.00001 3.14157 3.14158 0.00004 -0.00007 3.14158 -3.14158 -0.00005 0.00006 3.14159 0.00004 -3.14154 3.14158 0.00000 -0.00021 0.00004 -0.00037 -0.00016 -0.00029 -0.00018 -0.00006 -0.00007 -0.00008 0.00001 -0.00030 0.00018 0.00012 -0.00006 0.00001 0.00006 -0.00012 -0.00034 0.00046 0.00006 -0.00041 0.00036 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 0.00153 0.00135 0.00090 -0.00036 -0.00106 -0.00044 -0.00028 -0.00025 -0.00009 -0.00024 -0.00052 -0.00033 0.00085 -0.00001 -0.00034 0.00035 -0.00048 -0.00071 0.00120 -0.00011 -0.00131 0.00142 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00139 -0.00049 -0.00151 -0.00007 0.00020 -0.00005 0.00007 0.00000 -0.00013 0.00026 -0.00098 0.00095 0.00003 -0.00035 0.00019 0.00016 -0.00027 -0.00197 0.00225 0.00034 -0.00190 0.00156 0.00006 -0.00003 0.00002 0.00003 0.00008 -0.00005 0.00016 0.00004 -0.00005 0.00005 -0.00013 -0.00003 -0.00010 -0.00010 0.00002 0.00002 0.00014 0.00086 -0.00060 -0.00043 -0.00086 -0.00048 -0.00021 -0.00024 -0.00022 0.00002 -0.00150 0.00063 0.00088 -0.00037 -0.00015 0.00052 -0.00076 -0.00268 0.00344 0.00022 -0.00321 0.00299 0.00005 -0.00002 0.00002 0.00002 0.00005 -0.00005 0.00013 0.00003 -0.00003 0.00005 -0.00011 -0.00003 -0.00008 -0.00009 0.00001 0.00001 3.41858 3.39190 3.39806 2.72572 2.60945 2.61422 2.06224 2.05411 2.05576 1.57859 2.12849 2.14407 2.01062 1.95618 2.15759 2.16942 1.92611 2.09983 2.25724 1.95328 2.08004 2.24987 0.00002 -3.14159 0.00001 -3.14159 -3.14156 -0.00001 0.00007 -3.14157 3.14157 0.00000 -0.00006 3.14156 -0.00004 3.14156 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000461 0.000172 0.004796 0.001374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.188518e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 3 3 4 4 5 6 3 5 6 4 5 6 7 8 9 1.809 1.7945 1.7985 1.4426 1.3813 1.3836 1.0914 1.0871 1.088 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 5 1 1 4 3 3 6 2 2 3 2 2 4 2 3 3 3 4 4 4 5 5 5 6 6 6 6 4 5 5 6 7 7 3 8 8 4 9 9 90.4452 122.0397 122.8104 115.1499 112.1018 123.6294 124.2688 110.4013 120.4655 129.1332 111.9018 119.3613 128.7369 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 6 6 5 5 1 1 5 5 1 1 4 4 3 3 7 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 4 4 4 4 5 5 5 5 6 6 6 3 8 4 9 6 7 6 7 2 8 2 8 2 9 2 -0.0017 -179.9985 -0.0004 -180.0013 -180.001 0.0022 -0.0037 -180.0006 180.0005 -0.003 0.0033 179.9999 0.0023 180.0033 179.9991 -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 0 115.5608 AuxInfo=1/0/N:4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3/rA:9ClSC3C3C3C3HHH/rB:;s1;s3;s2s3;s2s4;s4;s5;s6;/rC:;;;;;;;;; 0.000000 4.233580 0.000000 1.708500 2.569187 0.000000 2.755924 2.569056 1.424835 0.000000 2.741888 1.712516 1.377506 2.324146 0.000000 3.948314 1.712297 2.324168 1.377457 2.459408 0.000000 3.024856 3.610413 2.230206 1.082815 3.354448 2.165797 0.000000 3.072263 2.440003 2.213463 3.371498 1.081339 3.511872 4.363023 0.000000 4.930229 2.443352 3.369675 2.209756 3.512662 1.080865 2.626001 4.540623 0.000000 7.2209557 1.4971065 1.2400164 -9.92026 -9.19550 -7.73663 -7.02111 -7.00708 -7.00673 -5.75808 -5.75274 -5.74842 -0.85620 -0.80558 -0.68656 -0.66394 -0.53069 -0.51349 -0.47280 -0.38987 -0.38355 -0.37699 -0.37464 -0.32788 -0.30942 -0.27564 -0.23422 -0.21516 -0.05284 -0.00005 0.01450 0.03999 0.07227 0.12169 0.13957 0.15260 0.21329 0.25867 0.27387 0.28262 0.30579 0.31186 0.32757 0.35352 0.35973 0.39436 0.40804 0.42998 0.44807 0.48785 0.52335 0.55756 0.57937 0.61875 0.67717 0.68459 0.70624 0.73099 0.78675 0.83836 0.89743 0.94020 1.08741 1.14609 1.22114 1.30646 5.06971 5.10772 5.21926 5.86696 5.88923 5.89452 7.33108 8.85618 22.29330 22.48131 22.60931 22.69688 191.58271 217.77442 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71449 -88.13155 -9.96337 -9.93357 -9.93201 -9.92026 -9.19550 -7.73663 -7.02111 -7.00708 -7.00673 -5.75808 -5.75274 -5.74842 -0.85620 -0.80558 -0.68656 -0.66394 -0.53069 -0.51349 -0.47280 -0.38987 -0.38355 -0.37699 -0.37464 -0.32788 -0.30942 -0.27564 -0.23422 -0.21516 -0.05284 -0.00005 0.01450 0.03999 0.07227 0.12169 0.13957 0.15260 0.21329 0.25867 0.27387 0.28262 0.30579 0.31186 0.32757 0.35352 0.35973 0.39436 0.40804 0.42998 0.44807 0.48785 0.52335 0.55756 0.57937 0.61875 0.67717 0.68459 0.70624 0.73099 0.78675 0.83836 0.89743 0.94020 1.08741 1.14609 1.22114 1.30646 5.06971 5.10772 5.21926 5.86696 5.88923 5.89452 7.33108 8.85618 22.29330 22.48131 22.60931 22.69688 191.58271 217.77442 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 0.00000 -0.00158 0.00000 -0.00001 0.00000 0.00000 0.00000 0.01351 0.02711 -0.00700 -0.01420 0.00031 0.00701 -0.01157 -0.00461 -0.00173 0.00294 0.00001 -0.00073 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00879 0.00001 0.00793 0.00237 0.00113 0.00125 -0.00200 -0.00908 0.00345 0.00000 -0.00128 -0.00359 0.00000 -0.00147 0.00000 -0.00693 0.00708 0.00000 -0.00716 -0.00235 -0.00143 0.00794 0.00000 -0.00232 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0.00000 0.05159 -0.03341 0.05130 0.00005 0.00224 0.06811 -0.00986 -0.21239 0.15974 0.07117 -0.35623 0.56076 1.37078 -0.29112 0.00000 0.00985 -0.03168 -0.00001 -0.00747 -0.01158 0.04787 0.03273 0.02723 -0.01409 0.00478 -0.00645 0.00873 0.00640 0.00012 0.00021 0.00195 0.00015 0.00186 -0.00115 0.00340 0.00255 0.00028 0.00000 -0.00102 -0.00236 -0.00058 0.00000 0.00289 -0.00632 0.01266 0.01233 0.01667 0.03720 -0.00996 0.08659 -0.10714 0.10774 0.00027 -0.01000 -0.00001 0.02274 0.00001 0.00002 0.00003 -0.17094 0.00011 0.05052 0.51450 0.38216 -0.00127 -0.33631 0.84775 -1.49111 -0.00011 -1.70472 -0.69412 -0.00061 -1.44092 0.00037 0.92671 -0.90247 0.00012 0.33586 -1.34855 0.94119 1.30291 0.00009 2.74540 -0.71046 1.65282 -0.00027 1.19417 0.97445 -0.56953 0.17743 -0.43233 -1.61175 0.52227 -1.91399 -4.12220 1.10965 0.00001 0.08828 0.23313 0.00006 0.14881 0.00688 -0.22581 -0.24124 -0.06692 0.11016 -0.06607 0.04899 -0.04465 -0.05140 -0.00001 -0.00004 -0.00004 -0.00030 -0.00011 -0.00041 -0.00027 -0.00050 -0.00002 0.00000 0.00004 -0.00020 -0.00007 0.00000 0.02623 -0.02600 0.04072 -0.07647 0.16074 -0.00388 0.10003 -0.16680 -0.10841 -0.12669 -0.00023 -0.02413 0.00000 0.03808 0.00000 0.00001 0.00001 -0.01407 0.00001 0.00724 0.10888 -0.04155 0.05331 0.06049 0.09599 0.11056 0.00002 -0.01289 -0.05596 -0.00002 -0.16098 -0.00003 -0.10384 -0.06920 -0.00006 -0.11759 0.08913 0.08446 -0.04501 -0.00002 -0.05677 0.01999 -0.05579 -0.00005 0.05333 -0.07544 -0.08276 -0.02245 -0.17124 0.17959 -0.44241 -1.07037 0.48821 0.89665 0.00000 0.01094 0.02436 -0.00001 -0.00649 0.00452 0.04714 0.01850 0.02200 0.02228 0.00158 0.00469 0.00866 0.00397 0.00013 0.00018 -0.00051 0.00104 -0.00027 0.00168 0.00382 0.00223 0.00062 0.00000 0.00015 0.00228 -0.00057 0.00000 0.00986 0.00129 0.01589 0.01148 0.03902 -0.01290 0.02642 -0.13266 -0.07179 -0.08991 -0.00016 -0.00424 -0.00002 0.03786 0.00001 0.00001 0.00002 0.04063 -0.00010 0.10196 0.54747 0.10830 0.29008 0.92042 0.97429 1.17343 0.00003 -0.79380 0.06823 -0.00004 -1.26658 -0.00039 -1.67351 -1.47687 0.00006 0.40287 2.14639 1.06713 -1.19915 -0.00006 -1.02440 -1.72012 -1.80585 -0.00038 0.56712 -1.02865 -0.58330 0.49829 0.37510 -0.02362 0.65478 3.54274 -1.57104 -2.99604 -0.00004 0.07155 -0.21815 0.00008 -0.01268 -0.09984 -0.19907 -0.25752 -0.04441 -0.09681 0.02312 -0.02497 -0.03925 -0.05666 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74381 1.22405 0.97432 1.00982 1.09055 0.91730 1.78249 1.80366 1.80281 0.22819 0.22682 0.22744 0.67471 0.93986 0.92310 0.51512 0.95139 0.96039 0.74102 1.22740 0.97672 1.00846 1.10173 0.78826 1.79790 1.79471 1.80564 0.20976 0.21032 0.20931 0.70892 0.66663 0.79816 0.42436 0.33649 0.81295 1.17433 0.81416 0.75933 0.47986 0.80886 0.94194 0.86964 -0.09603 -0.00415 0.24963 1.17436 0.81421 0.75589 0.43172 0.89579 0.93424 0.80354 -0.04664 0.10635 0.22547 1.17426 0.81422 0.74825 0.64853 0.83619 0.97114 0.86181 0.04210 0.18497 0.30152 1.17431 0.81425 0.75897 0.61757 0.95560 0.86264 0.83931 0.13249 0.08666 0.30928 0.51269 0.21852 0.50794 0.19824 0.51003 0.21141 -1.2089 -0.3844 0.0001 1.2686 -49.3138 -43.3754 -51.7811 1.7584 -0.0005 -0.0005 -1.1570 4.7813 -3.6243 1.7584 -0.0005 -0.0005 -19.3339 -14.6912 -0.0036 -4.4849 -11.7586 0.0007 -2.4747 -4.7281 -0.0022 0.0006 -796.0341 -220.0230 -60.0174 37.5141 0.0013 23.8627 -0.0029 0.0024 -0.0002 -175.0049 -151.9026 -58.0349 -0.0020 -0.0009 5.9405 0 0 0 0 0 0 0 0 0 115.5608 AuxInfo=1/0/N:4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3/rA:9ClSC3C3C3C3HHH/rB:;s1;s3;s2s3;s2s4;s4;s5;s6;/rC:;;;;;;;;; 0.000000 4.379162 0.000000 1.808957 2.618446 0.000000 2.849969 2.646800 1.442618 0.000000 2.808614 1.794460 1.381319 2.383893 0.000000 4.058280 1.798498 2.344711 1.383642 2.550458 0.000000 3.070924 3.705669 2.239697 1.091400 3.405911 2.192312 0.000000 3.121944 2.525885 2.232787 3.435679 1.087119 3.612565 4.412919 0.000000 5.049852 2.517366 3.401918 2.232070 3.609051 1.087982 2.679513 4.648307 0.000000 6.7881144 1.4077551 1.1659535 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= 81 81 81 81 81 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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= 1275 NPrTT= 6019 LenC2= 1209 LenP2D= 4285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.53D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 81 81 81 81 81 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1011.76725106661 -1011.79691624235 -0.029665175745 -1011.91974627326 -0.122830030910 -1011.91248033296 0.007265940298 -1011.92782414371 -0.015343810747 -1011.93029009162 -0.002465947915 -1011.93040439010 -0.000114298478 -1011.93040712045 -0.000002730351 -1011.93040755810 -0.000000437646 -1011.93056535514 -0.000157797037 -1011.93056548721 -0.000000132072 -1011.93056547383 0.000000013374 -1011.93056551184 -0.000000038008 -1011.93056551540 -0.000000003563 -1011.93056551575 -0.000000000342 -1011.93056551576 -0.000000000012 -1011.93056551577 -0.000000000012 -1011.93056551577 -0.000000000003 -1011.93056552 18 1.009398206146e+03 -3.035184769169e+03 6.946212847629e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734282. IVT= 39724 IEndB= 39724 NGot= 402653184 MDV= 396821555 LenX= 396821555 LenY= 396814390 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.75629023e-01 -1.51234409e-01 2.42135212e-05 1 2 3 4 5 6 7 8 9 17 16 6 6 6 6 1 1 1 0.045288192 0.001341571 -0.000002555 -0.043345587 0.029013378 0.000000505 -0.033409911 -0.001370177 -0.000006098 -0.000078936 -0.012251046 0.000014414 0.029729871 0.020141413 -0.000001463 -0.001294908 -0.032919842 -0.000007263 0.004070613 -0.004573430 -0.000000945 0.002221102 0.003697134 0.000003527 -0.003180436 -0.003079001 -0.000000122 0.045288192 0.017734930 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1011.94087406523 -1011.94090075588 -0.000026690649 -1011.94089587575 0.000004880126 -1011.94090258833 -0.000006712579 -1011.94090276058 -0.000000172254 -1011.94090277600 -0.000000015420 -1011.94090277972 -0.000000003714 -1011.94090277993 -0.000000000211 -1011.94090278000 -0.000000000071 -1011.94090278000 -0.000000000003 -1011.94090278 10 1.008850338353e+03 -3.015756140039e+03 6.852685749571e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734282. IVT= 39724 IEndB= 39724 NGot= 402653184 MDV= 396821555 LenX= 396821555 LenY= 396814390 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.712463 -88.135551 -9.974544 -9.946674 -9.944775 -9.931272 -9.191322 -7.736879 -7.017439 -7.003057 -7.002910 -5.758797 -5.754019 -5.748474 -0.833873 -0.779025 -0.684503 -0.662149 -0.535671 -0.507727 -0.467378 -0.392913 -0.383624 -0.369033 -0.363049 -0.326975 -0.297660 -0.275155 -0.237291 -0.219829 -0.065151 -0.036129 0.005061 0.008097 0.043890 0.112793 0.132109 0.144250 0.204866 0.251485 0.272837 0.277413 0.290132 0.310958 0.319780 0.352970 0.364577 0.396786 0.404909 0.428368 0.438763 0.489284 0.526044 0.555045 0.567882 0.609831 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561.926295 1.008850338353D+03 PT108.700S 2017-06-16T17:15:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl S C C C C H H H 0.004167 0.381248 0.002436 -0.094937 -0.582992 -0.551087 0.268791 0.293814 0.278560 0.00000 -9.93127 -9.19132 -7.73688 -7.01744 -7.00306 -7.00291 -5.75880 -5.75402 -5.74847 -0.83387 -0.77902 -0.68450 -0.66215 -0.53567 -0.50773 -0.46738 -0.39291 -0.38362 -0.36903 -0.36305 -0.32697 -0.29766 -0.27515 -0.23729 -0.21983 -0.06515 -0.03613 0.00506 0.00810 0.04389 0.11279 0.13211 0.14425 0.20487 0.25148 0.27284 0.27741 0.29013 0.31096 0.31978 0.35297 0.36458 0.39679 0.40491 0.42837 0.43876 0.48928 0.52604 0.55504 0.56788 0.60983 0.66106 0.68275 0.70800 0.73100 0.78230 0.83443 0.89638 0.93997 1.06528 1.13276 1.20733 1.29191 5.06865 5.09398 5.19271 5.86813 5.89055 5.89547 7.31277 8.80221 22.27711 22.47119 22.59651 22.67698 191.55454 217.70543 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 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0.00000 0.00013 0.00227 -0.00046 0.00000 0.01366 0.00142 0.01577 -0.00704 -0.04222 -0.03016 -0.04024 -0.09234 -0.13361 -0.05890 -0.00001 -0.01608 0.00000 0.03368 0.00000 0.00000 0.00000 -0.00039 0.07251 -0.00001 0.45280 0.13657 0.44226 0.98254 0.98894 0.84991 -0.00003 1.20442 -0.00588 0.00007 -1.18359 0.00029 -1.94716 0.90174 -0.00008 0.37343 1.47356 1.59947 -1.01092 0.00018 -0.97750 -1.45307 1.75187 0.00025 0.74381 -1.11464 -0.58854 0.56335 0.37994 0.10803 0.53933 3.47035 -1.48107 -2.90106 0.00000 0.06269 -0.23192 0.00000 -0.00876 -0.07547 -0.17568 -0.23884 -0.05013 -0.08693 0.03076 -0.02640 -0.03468 -0.05232 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S 0.74384 1.22402 0.97465 1.01022 1.09088 0.92640 1.78109 1.80341 1.80291 0.22886 0.22719 0.22774 0.64912 0.93256 0.92075 0.55660 0.96807 0.97825 0.74107 1.22732 0.97780 1.00801 1.10244 0.82744 1.79579 1.79293 1.80643 0.21050 0.21095 0.20958 0.67546 0.63823 0.80192 0.45718 0.37849 0.84856 1.17449 0.81414 0.75769 0.51530 0.76112 0.92993 0.85684 -0.08517 -0.03695 0.24879 1.17439 0.81424 0.75750 0.44443 0.89228 0.92696 0.79789 -0.05158 0.09598 0.22801 1.17438 0.81422 0.74644 0.67693 0.80451 0.96393 0.84318 0.05157 0.16785 0.29898 1.17443 0.81425 0.75561 0.64492 0.94400 0.82935 0.82211 0.11993 0.09983 0.30806 0.50765 0.22464 0.50384 0.20746 0.50637 0.22266 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl S C C C C H H H -0.046548 0.289906 0.063819 -0.080097 -0.541975 -0.512485 0.267710 0.288696 0.270973 0.00000 -5.38992130e-01 -1.88905990e-01 4.53012335e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3700 -0.4802 0.0001 1.4517 -49.9284 -42.8654 -52.3292 2.0007 -0.0003 -0.0004 -1.5541 5.5089 -3.9549 2.0007 -0.0003 -0.0004 -20.8373 -15.7535 0.0041 -4.5508 -12.7249 0.0022 -2.2174 -5.3294 0.0014 0.0005 -845.7606 -229.1092 -61.0857 40.5943 0.0094 26.5799 0.0007 0.0127 0.0030 -184.3925 -161.8182 -60.6208 -0.0004 0.0033 6.7782 0 -1011.9409028 6.413E-9 2.357E-4 -1.1554053,4.09574,-2.9403347,1.4874739,-0.0001879,-0.0002678 C01 [X(C4H3Cl1S1)] -0.5389921 -0.188906 0.0000453 @ -0.000209524 -0.000141178 0.000000221 -0.000106364 -0.000336867 -0.000000585 -0.000350874 0.000230632 -0.000006610 0.000070935 0.000076416 0.000005843 0.000769642 -0.000240414 0.000004248 0.000409385 -0.000041437 -0.000000837 -0.000004334 0.000063328 -0.000000470 -0.000387001 0.000055815 -0.000000579 -0.000191864 0.000333704 -0.000001231 115.5608 AuxInfo=1/0/N:4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3/rA:9ClSC3C3C3C3HHH/rB:;s1;s3;s2s3;s2s4;s4;s5;s6;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000087017 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C4H3ClS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 115.5608 0 1 AuxInfo=1/0/N:4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3/rA:9ClSC3C3C3C3HHH/rB:;s1;s3;s2s3;s2s4;s4;s5;s6;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21527.inp" -scrdir="/scratch/" chk=000087017-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 000087017 1 2 3 4 5 6 7 8 9 35 32 12 12 12 12 1 1 1 34.9688527 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 1 1 1 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| 0.000774 0.000241 0.007316 0.002556 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.778217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 309.6963628637 82 180 82 30 30 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 115.5608 AuxInfo=1/0/N:4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3/rA:9ClSC3C3C3C3HHH/rB:;s1;s3;s2s3;s2s4;s4;s5;s6;/rC:;;;;;;;;; 0.000000 4.379161 0.000000 1.808956 2.618446 0.000000 2.849969 2.646800 1.442618 0.000000 2.808613 1.794460 1.381319 2.383893 0.000000 4.058279 1.798498 2.344711 1.383642 2.550458 0.000000 3.070924 3.705669 2.239697 1.091400 3.405911 2.192312 0.000000 3.121944 2.525884 2.232788 3.435679 1.087119 3.612564 4.412919 0.000000 5.049852 2.517366 3.401918 2.232070 3.609051 1.087982 2.679513 4.648307 0.000000 C4H3ClS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 115.5608 AuxInfo=1/0/N:4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3/rA:9ClSC3C3C3C3HHH/rB:;s1;s3;s2s3;s2s4;s4;s5;s6;/rC:;;;;;;;;; 6.7881151 1.4077556 1.1659539 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= 1275 NPrTT= 6019 LenC2= 1209 LenP2D= 4285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.53D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 81 81 81 81 81 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -1011.79296884021 -1011.80938761986 -0.016418779647 -1011.92726005485 -0.117872434997 -1011.91884286198 0.008417192877 -1011.93673296810 -0.017890106128 -1011.94063606976 -0.003903101653 -1011.94076626950 -0.000130199738 -1011.94077725452 -0.000010985026 -1011.94077785792 -0.000000603394 -1011.94088377636 -0.000105918442 -1011.94088388411 -0.000000107750 -1011.94088384459 0.000000039514 -1011.94088391137 -0.000000066772 -1011.94088391430 -0.000000002931 -1011.94088391448 -0.000000000184 -1011.94088391448 -0.000000000002 -1011.94088391449 -0.000000000004 -1011.94088391 17 1.008850283519e+03 -3.015756069840e+03 6.852685395431e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734414. IVT= 39856 IEndB= 39856 NGot= 939524096 MDV= 933692335 LenX= 933692335 LenY= 933685170 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= 3403 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 939523920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6695852. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 5.20D-15 3.33D-09 XBig12= 1.84D+02 9.21D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 5.20D-15 3.33D-09 XBig12= 4.28D+01 1.67D+00. 27 vectors produced by pass 2 Test12= 5.20D-15 3.33D-09 XBig12= 6.18D-01 1.60D-01. 27 vectors produced by pass 3 Test12= 5.20D-15 3.33D-09 XBig12= 1.79D-03 8.12D-03. 24 vectors produced by pass 4 Test12= 5.20D-15 3.33D-09 XBig12= 4.45D-07 1.15D-04. 5 vectors produced by pass 5 Test12= 5.20D-15 3.33D-09 XBig12= 7.23D-11 1.42D-06. 2 vectors produced by pass 6 Test12= 5.20D-15 3.33D-09 XBig12= 1.28D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 139 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.659 -0.719 64.865 0.002 0.001 24.401 187.853 -8.293 139.032 0.005 0.004 32.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT102.800S 2017-06-16T17:18:01.000+02:00 -100.71247 -88.13555 -9.97454 -9.94668 -9.94477 -9.93127 -9.19133 -7.73688 -7.01745 -7.00307 -7.00292 -5.75880 -5.75402 -5.74847 -0.83387 -0.77903 -0.68450 -0.66215 -0.53567 -0.50773 -0.46738 -0.39292 -0.38362 -0.36904 -0.36305 -0.32697 -0.29766 -0.27515 -0.23729 -0.21983 -0.06515 -0.03613 0.00506 0.00810 0.04388 0.11280 0.13210 0.14425 0.20487 0.25151 0.27281 0.27742 0.29013 0.31097 0.31974 0.35296 0.36459 0.39680 0.40492 0.42837 0.43876 0.48929 0.52607 0.55505 0.56791 0.60983 0.66104 0.68272 0.70803 0.73103 0.78229 0.83441 0.89638 0.93999 1.06523 1.13277 1.20731 1.29191 5.06866 5.09398 5.19272 5.86812 5.89060 5.89546 7.31278 8.80219 22.27711 22.47119 22.59651 22.67698 191.55454 217.70542 1-A. 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0.946 1.055 0.469 6 0.967 1.015 0.436 0.103696e-11 -11.984239 -27.594730 0.528002e+14 13.722636 31.597537 0.791935e-25 -25.101310 -57.797903 1 0.100261e+01 0.001133 0.002608 2 0.744478e+00 -0.128148 -0.295071 3 0.454419e+00 -0.342544 -0.788736 4 0.405098e+00 -0.392440 -0.903627 5 0.256395e+00 -0.591090 -1.361035 6 0.243491e+00 -0.613517 -1.412676 0.403241e+01 0.605564 1.394363 1 0.162037e+01 0.209614 0.482655 2 0.139680e+01 0.145134 0.334183 3 0.117565e+01 0.070276 0.161817 4 0.114351e+01 0.058240 0.134102 5 0.106191e+01 0.026086 0.060066 6 0.105614e+01 0.023720 0.054617 0.100000e+01 0.000000 0.000000 0.503595e+08 7.702082 17.734698 0.260010e+06 5.414990 12.468475 000087017 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3270 0.5891 0.0001 1.4519 -49.8678 -42.4338 -52.3293 1.6567 0.0003 0.0004 -1.6575 5.7765 -4.1190 1.6567 0.0003 0.0004 -1.3827 0.0978 -0.0004 0.3659 7.2574 0.0008 -4.8573 -1.4248 0.0003 0.0007 -850.8572 -220.2424 -61.0860 21.2716 -0.0087 2.6840 -0.0008 -0.0123 -0.0036 -178.5031 -162.6407 -59.6517 0.0008 -0.0028 -1.3901 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1011.9408839 9.827E-9 2.408E-4 0.0558885 0.0612853 C01[X(C4H3Cl1S1)] -0.5390643 -0.1889277 0.0000447 -0.7205355 0.0423787 0.0000188 0.0084097 -0.1073264 0.0000008 0.0000318 -0.0000025 -0.0358723 -0.2672295 0.1291372 0.0000101 0.1260438 -0.1006426 0.0000016 0.0000215 0.0000026 0.1597731 1.0088777 -0.0101527 -0.0000288 0.1201471 0.085055 -0.0000101 -0.0000504 0.0000006 -0.0565861 -0.3674587 0.1027703 0.0000147 0.0657321 -0.0404104 -0.0000087 0.0000149 -0.0000147 -0.1035006 0.1361205 -0.0660718 -0.0000139 -0.0265244 -0.1873526 0.0000033 -0.000025 0.0000152 -0.30102 0.0114033 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