Gaussian 09 GINC-KIMIK2025 CBGUSER 000006423 EM64L-G09RevD.01 14-Apr-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 164.3752 0 1 AuxInfo=1/0/N:7,1,2,3,6,4,5/E:(2,3,4)(6,7)/CRV:6.1,7.1/rA:7ClClClO1O1NC/rB:;;;;s4s5;s1s2s3s6;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5923.inp" -scrdir="/scratch/" chk=000006423.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 000006423 1 2 3 4 5 6 7 35 35 35 16 16 14 12 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 3 3 3 0 0 2 0 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 1 2 3 4 5 6 7 7 7 6 6 7 1.7617 1.7628 1.7638 1.2417 1.2393 1.5179 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 4 4 5 1 1 1 2 2 3 6 6 6 7 7 7 7 7 7 5 7 7 2 3 6 3 6 6 123.8247 117.2277 118.9462 113.2484 111.5774 105.2846 111.3285 105.6283 109.3557 estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 1 2 3 1 2 3 -59.9994 60.0897 179.9952 119.5846 -120.3262 -0.4207 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 31 100 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 7 7 7 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= 1485 NPrTT= 6930 LenC2= 1331 LenP2D= 4339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 7.37D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.06967 0.08736 0.11529 0.12739 0.24901 0.25001 0.25108 0.25504 0.28938 0.29335 0.30359 0.41299 0.80701 0.86936 RFO step: Lambda=-7.77020613D-06. 1 2 3 0.00178790 0.00000158 0.00000000 0.00000155 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 3.47968 3.47941 3.44879 2.40633 2.39909 3.08274 2.23714 1.99659 2.04945 1.94002 1.94307 1.85932 1.94302 1.85971 1.91481 -1.03614 1.03640 -3.14138 2.10781 -2.10284 0.00257 -0.00082 -0.00080 -0.00077 -0.00102 -0.00063 0.00069 0.00001 -0.00004 0.00003 0.00016 0.00011 -0.00017 0.00014 -0.00027 -0.00001 0.00009 0.00006 0.00007 -0.00005 -0.00008 -0.00007 0.00053 0.00041 -0.00114 -0.00033 -0.00035 0.00600 0.00132 -0.00058 -0.00073 -0.00038 0.00016 0.00014 0.00017 -0.00001 -0.00009 0.00030 -0.00008 0.00007 0.00176 0.00138 0.00153 -0.00293 -0.00282 -0.00281 -0.00153 -0.00113 0.00323 -0.00032 0.00020 0.00013 0.00071 0.00121 -0.00133 0.00130 -0.00175 -0.00040 0.00094 0.00022 0.00051 -0.00157 -0.00230 -0.00201 -0.00240 -0.00241 -0.00395 -0.00187 -0.00148 0.00923 0.00099 -0.00038 -0.00061 0.00033 0.00137 -0.00119 0.00146 -0.00177 -0.00049 0.00124 0.00014 0.00057 0.00018 -0.00092 -0.00048 3.47728 3.47701 3.44484 2.40446 2.39761 3.09197 2.23813 1.99620 2.04885 1.94035 1.94444 1.85813 1.94448 1.85794 1.91432 -1.03490 1.03654 -3.14081 2.10799 -2.10375 0.00209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001022 0.000438 0.005513 0.001788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.782035e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 3 4 5 6 7 7 7 6 6 7 1.8414 1.8412 1.825 1.2734 1.2695 1.6313 -DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = 0.0007 A1 A2 A3 A4 A5 A6 A7 A8 A9 4 4 5 1 1 1 2 2 3 6 6 6 7 7 7 7 7 7 5 7 7 2 3 6 3 6 6 128.1788 114.3961 117.4249 111.1551 111.3298 106.5312 111.3266 106.5535 109.7104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0 D1 D2 D3 D4 D5 4 4 4 5 5 6 6 6 6 6 7 7 7 7 7 1 2 3 1 2 -59.3662 59.3813 -179.9877 120.7687 -120.4838 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 164.3752 AuxInfo=1/0/N:7,1,2,3,6,4,5/E:(2,3,4)(6,7)/CRV:6.1,7.1/rA:7ClClClO1O1NC/rB:;;;;s4s5;s1s2s3s6;/rC:;;;;;;; 0.000000 2.943219 0.000000 2.915476 2.912012 0.000000 2.955566 2.964754 3.846394 0.000000 3.542807 3.555102 2.763783 2.188797 0.000000 2.611063 2.617829 2.681350 1.241662 1.239325 0.000000 1.761724 1.762751 1.763770 2.360182 2.379279 1.517922 0.000000 1.5144924 1.4521924 1.3340919 -14.25699 -10.13170 -9.24729 -9.24714 -9.24394 -7.07416 -7.07402 -7.07089 -7.05856 -7.05842 -7.05808 -7.05794 -7.05500 -7.05488 -1.19871 -1.02983 -0.94487 -0.82818 -0.82118 -0.73683 -0.56611 -0.54302 -0.52899 -0.50083 -0.46796 -0.46383 -0.35792 -0.35104 -0.34666 -0.32783 -0.32376 -0.30783 -0.30280 -0.29869 -0.26918 -0.16218 -0.09590 -0.05159 -0.02726 0.01622 0.15115 0.23074 0.24810 0.25712 0.28061 0.39200 0.45364 0.45684 0.47745 0.52123 0.53585 0.53860 0.56975 0.59490 0.61563 0.64727 0.64895 0.65955 0.66147 0.69566 0.69788 0.73744 0.77576 0.80548 0.89224 0.92509 0.94020 1.13268 1.53851 1.68035 5.81676 5.82117 5.82825 5.83056 5.83452 5.84863 5.84939 5.85056 5.85679 8.43717 8.68499 8.71674 22.35333 31.17882 41.41306 41.51217 217.29990 217.57680 217.61345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.76675 -100.76664 -100.76355 -18.84388 -18.84137 -14.25699 -10.13170 -9.24729 -9.24714 -9.24394 -7.07416 -7.07402 -7.07089 -7.05856 -7.05842 -7.05808 -7.05794 -7.05500 -7.05488 -1.19871 -1.02983 -0.94487 -0.82818 -0.82118 -0.73683 -0.56611 -0.54302 -0.52899 -0.50083 -0.46796 -0.46383 -0.35792 -0.35104 -0.34666 -0.32783 -0.32376 -0.30783 -0.30280 -0.29869 -0.26918 -0.16218 -0.09590 -0.05159 -0.02726 0.01622 0.15115 0.23074 0.24810 0.25712 0.28061 0.39200 0.45364 0.45684 0.47745 0.52123 0.53585 0.53860 0.56975 0.59490 0.61563 0.64727 0.64895 0.65955 0.66147 0.69566 0.69788 0.73744 0.77576 0.80548 0.89224 0.92509 0.94020 1.13268 1.53851 1.68035 5.81676 5.82117 5.82825 5.83056 5.83452 5.84863 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-0.00106 -0.00018 -0.01130 -0.00156 -0.11574 0.00025 -0.00087 -0.00451 0.18801 -0.00479 0.13696 0.01111 0.00075 0.00156 0.00001 0.04777 0.02815 -0.00189 0.27368 0.08115 -0.00092 0.84303 1.24301 -0.30596 -0.00020 2.02187 0.63868 -0.07622 0.00018 -0.17210 0.66439 -0.08882 0.35347 0.00602 0.27835 0.45626 -0.03343 -0.13773 1.54337 -0.55432 -0.09492 0.14837 -0.01752 -0.00033 0.62447 0.11446 0.75952 -0.26916 0.00162 1.42173 0.66632 0.18836 0.00298 0.02869 -0.04769 -0.00086 -0.12813 -0.10997 0.37139 0.02096 -0.01574 -0.20441 0.00640 -0.10532 -0.04376 0.18907 0.09176 0.01576 -0.04231 0.00136 -0.02244 -0.00015 -0.00015 0.00034 -0.00102 0.00046 0.00069 0.00003 -0.00374 -0.00515 0.01012 0.00069 -0.00071 -0.00121 -0.00270 -0.00266 0.00223 0.00224 0.00001 -0.00001 -0.00314 0.02799 0.00694 0.00020 -0.00183 0.00184 -0.01180 0.00016 -0.02706 0.11469 -0.00087 -0.08290 -0.15024 -0.00033 0.16200 0.12212 -0.00211 0.00037 0.00095 -0.01333 0.00840 -0.00038 -0.08092 0.84243 -0.01085 0.03769 -0.16514 -0.49247 -0.01947 -0.64871 3.27579 0.02848 0.13538 -1.54486 -0.14660 -0.16673 0.11297 -0.00544 0.10890 -0.12110 -0.00263 -0.03288 -0.02951 -0.87873 -0.11845 2.88257 -0.31007 0.00433 0.25218 1.70225 0.96848 -1.44361 0.08847 -1.07331 0.70466 -0.72159 -0.00467 -0.42905 -0.00569 0.00345 0.01955 0.00011 -0.00221 0.00139 0.14727 0.00661 0.00395 -0.80479 0.00116 -0.04395 0.04369 -0.10011 0.00113 0.00091 -0.16905 0.00024 -0.00024 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00831 -0.00608 -0.00002 -0.00131 -0.00130 -0.00001 -0.00122 0.00123 0.00096 -0.00097 0.00348 -0.00019 0.00032 0.00017 -0.00023 -0.00153 0.00005 0.00007 0.00012 0.05704 -0.00091 0.00011 0.12703 -0.00163 0.00335 0.17854 0.00310 -0.00317 -0.12840 -0.04403 0.03600 0.00111 -0.00001 0.19952 0.00117 0.00968 0.95020 -0.00868 0.00681 -0.01784 2.80459 -0.03036 0.00675 -0.00542 1.57861 0.13622 0.01230 0.00535 -0.00056 -0.03471 -0.00038 -0.01098 -0.32877 1.42397 0.11957 -0.25487 2.01048 0.08803 0.56414 -0.99335 0.01422 -0.01486 -0.02760 0.08211 2.00826 0.02309 0.00279 0.00960 -0.26824 0.00181 -0.00909 -0.10037 -0.00082 -0.25194 -0.06547 -0.12973 -0.00003 -0.00029 -0.68562 -0.00357 -0.00021 0.00144 0.00077 0.00062 -0.00003 -0.14368 -0.00083 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74388 1.22396 0.97480 1.01104 1.10173 0.88751 1.80250 1.79808 1.78682 0.22658 0.22689 0.22819 0.92861 0.87332 0.72620 0.89817 0.77174 0.53354 0.74388 1.22396 0.97480 1.01104 1.10171 0.88744 1.80230 1.79807 1.78701 0.22661 0.22690 0.22818 0.92604 0.87310 0.72855 0.89483 0.77162 0.53814 0.74388 1.22395 0.97500 1.01052 1.10416 0.88077 1.80010 1.78348 1.80367 0.22673 0.22866 0.22634 0.89884 0.68138 0.94539 0.84726 0.46692 0.89647 1.13272 0.85880 0.99324 0.91684 1.24125 1.03263 1.03375 0.35304 0.23229 0.33630 1.13273 0.85881 0.99405 0.91615 1.28020 1.00928 1.01764 0.37102 0.21955 0.33685 1.15961 0.83064 0.91254 0.45711 1.00181 0.96212 0.98884 0.11405 0.05792 0.30173 1.17457 0.81375 0.73098 0.89971 0.80953 0.85460 0.84981 0.18547 0.21830 0.17851 2.2105 -0.0269 0.0070 2.2107 -63.0800 -61.3291 -56.5944 0.1205 -0.0291 -0.0149 -2.7455 -0.9946 3.7401 0.1205 -0.0291 -0.0149 -62.5047 6.9509 -0.2511 -15.0896 2.0582 -0.1268 -22.2893 -2.9998 -0.0815 0.0468 -533.2293 -427.2117 -351.4749 -2.4031 0.2646 4.6049 0.0365 0.3730 -0.0901 -159.9492 -142.8440 -127.6216 0.1216 0.0462 -8.3038 0 0 0 0 0 0 0 164.3752 AuxInfo=1/0/N:7,1,2,3,6,4,5/E:(2,3,4)(6,7)/CRV:6.1,7.1/rA:7ClClClO1O1NC/rB:;;;;s4s5;s1s2s3s6;/rC:;;;;;;; 0.000000 3.037741 0.000000 3.027542 3.027369 0.000000 3.092512 3.093094 3.996236 0.000000 3.732120 3.730101 2.892633 2.287297 0.000000 2.785898 2.786184 2.828443 1.273374 1.269544 0.000000 1.841366 1.841226 1.825019 2.449219 2.486101 1.631314 0.000000 1.3957312 1.3387746 1.2122456 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= 93 93 93 93 93 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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= 1485 NPrTT= 6930 LenC2= 1326 LenP2D= 4288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 9.81D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -1622.52121810792 -1622.36069744488 0.160520663044 -1622.65578843791 -0.295090993028 -1622.12289229240 0.532896145510 -1622.78028585024 -0.657393557843 -1622.77412236948 0.006163480759 -1622.72967755192 0.044444817562 -1622.81213494275 -0.082457390837 -1622.81626340638 -0.004128463624 -1622.81648102864 -0.000217622263 -1622.81648290989 -0.000001881247 -1622.81662949861 -0.000146588722 -1622.81662924383 0.000000254783 -1622.81662959142 -0.000000347593 -1622.81662970821 -0.000000116785 -1622.81662978340 -0.000000075193 -1622.81662981210 -0.000000028703 -1622.81662981222 -0.000000000116 -1622.81662981223 -0.000000000017 -1622.81662981226 -0.000000000024 -1622.81662981 20 1.618868926621e+03 -4.957250191434e+03 1.161848929879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10931569. IVT= 46200 IEndB= 46200 NGot= 939524096 MDV= 929507552 LenX= 929507552 LenY= 929498275 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.69695187e-01 -1.06006748e-02 2.74772671e-03 1 2 3 4 5 6 7 17 17 17 8 8 7 6 0.014047424 -0.020251327 0.031363251 0.013707562 -0.020349158 -0.030585342 0.016364892 0.029789828 0.000259941 -0.015618919 -0.051605731 -0.000481986 -0.015607456 0.051704479 -0.000198356 -0.017290006 0.006096591 0.000109332 0.004396504 0.004615317 -0.000466840 0.051704479 0.022344864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1622.83256989763 -1622.83261231803 -0.000042420400 -1622.83260461243 0.000007705609 -1622.83264123498 -0.000036622555 -1622.83264274290 -0.000001507916 -1622.83264311278 -0.000000369885 -1622.83264313008 -0.000000017302 -1622.83264313031 -0.000000000222 -1622.83264313042 -0.000000000114 -1622.83264313041 0.000000000014 -1622.83264313041 -0.000000000004 -1622.83264313 11 1.618123301093e+03 -4.911040227827e+03 1.139398620674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10931569. IVT= 46200 IEndB= 46200 NGot= 939524096 MDV= 929507552 LenX= 929507552 LenY= 929498275 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.764835 -100.764032 -100.763972 -18.857833 -18.854626 -14.257974 -10.135577 -9.243431 -9.242537 -9.242464 -7.070565 -7.069714 -7.069654 -7.054734 -7.054697 -7.054037 -7.053977 -7.053673 -7.053615 -1.167122 -1.018427 -0.903490 -0.807141 -0.806959 -0.704921 -0.571528 -0.523752 -0.520488 -0.493149 -0.460023 -0.454185 -0.353268 -0.342754 -0.340823 -0.324701 -0.319818 -0.312126 -0.302201 -0.295955 -0.281581 -0.172841 -0.128712 -0.070082 -0.059368 -0.040508 0.097925 0.206276 0.248621 0.257288 0.288663 0.412883 0.434958 0.443615 0.468111 0.526777 0.531740 0.538500 0.564477 0.582364 0.606788 0.639885 0.657946 0.667013 0.672082 0.702633 0.705490 0.736433 0.769150 0.798569 0.881573 0.915333 0.917228 1.104061 1.510343 1.641905 5.808811 5.812680 5.815591 5.836318 5.841056 5.847346 5.856439 5.858431 5.862263 8.431255 8.646791 8.675201 22.337016 31.155429 41.384198 41.479843 217.290679 217.525929 217.559573 137.016879 137.016939 137.016940 29.116455 29.116499 22.048820 15.961511 21.398373 21.398455 21.398446 20.477757 20.477896 20.477903 20.498671 20.498841 20.498530 20.498532 20.499037 20.499036 2.550063 2.839675 2.327348 3.160405 3.134498 2.562797 2.948341 2.279355 1.874204 2.530342 2.330785 2.190267 2.293690 2.335304 2.354521 2.463912 2.524351 2.572754 2.654856 2.492773 2.725890 2.857279 3.252586 2.786942 2.817773 3.104323 3.532835 3.363533 1.847547 1.692295 1.907096 3.141869 2.812021 2.371729 2.531073 2.862461 2.976200 3.164535 2.899775 2.880357 2.931431 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1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74389 1.22393 0.97504 1.01123 1.10383 0.89621 1.80182 1.79749 1.78677 0.22702 0.22734 0.22855 0.91563 0.86095 0.72054 0.91015 0.79971 0.58481 0.74389 1.22393 0.97504 1.01123 1.10384 0.89620 1.80171 1.79747 1.78691 0.22703 0.22734 0.22854 0.91417 0.86063 0.72235 0.90792 0.79912 0.58743 0.74390 1.22393 0.97520 1.01071 1.10656 0.89038 1.79954 1.78309 1.80348 0.22705 0.22890 0.22667 0.88812 0.67298 0.93921 0.85988 0.50878 0.91674 1.13282 0.85873 1.00104 0.92534 1.25429 0.98484 1.03141 0.37087 0.22535 0.34694 1.13282 0.85873 1.00193 0.92255 1.27626 0.97067 1.02399 0.38030 0.21734 0.34847 1.15980 0.83058 0.91656 0.52702 0.97550 0.93914 0.96024 0.13628 0.03686 0.29769 1.17498 0.81362 0.74061 0.89590 0.76548 0.79484 0.78786 0.18581 0.19476 0.16702 Mulliken charges: 1 1 2 3 4 5 6 7 Cl Cl Cl O O N C 0.185083 0.185259 0.194903 -0.131627 -0.133067 0.220334 -0.520886 0.00000 7.18001118e-01 2.42199477e-02 4.04235777e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8250 0.0616 0.0103 1.8260 -62.7182 -61.3291 -57.0256 0.1879 -0.0354 0.0110 -2.3606 -0.9714 3.3320 0.1879 -0.0354 0.0110 -67.7416 7.9296 -0.4018 -16.4394 2.4342 -0.1168 -23.6348 -2.7909 -0.1038 0.0167 -585.4935 -460.1419 -373.5716 1.4726 -0.7345 8.8973 0.1623 -0.5305 -0.0390 -173.6244 -154.5168 -136.3598 0.1471 -0.2413 -8.0222 0 -1622.8326431 1.532E-9 6.322E-4 -1.7550358,-0.7222392,2.477275,0.1396903,-0.0263216,0.0082081 C01 [X(C1Cl3N1O2)] 0.7180011 0.0242199 0.0040424 @ -0.000294608 0.000404023 -0.000659205 -0.000326340 0.000391209 0.000629893 -0.000327507 -0.000699732 0.000007409 0.000487789 0.000902194 0.000106161 0.000256768 -0.000573431 0.000096453 -0.001438127 -0.000328886 -0.000302384 0.001642026 -0.000095377 0.000121673 164.3752 AuxInfo=1/0/N:7,1,2,3,6,4,5/E:(2,3,4)(6,7)/CRV:6.1,7.1/rA:7ClClClO1O1NC/rB:;;;;s4s5;s1s2s3s6;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000006423 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(CCl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.3752 0 1 AuxInfo=1/0/N:7,1,2,3,6,4,5/E:(2,3,4)(6,7)/CRV:6.1,7.1/rA:7ClClClO1O1NC/rB:;;;;s4s5;s1s2s3s6;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20927.inp" -scrdir="/scratch/" chk=000006423-Freq.chk nprocshared=12 mem=21GB #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 000006423 1 2 3 4 5 6 7 35 35 35 16 16 14 12 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 3 3 3 0 0 2 0 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| 0.001634 0.000626 0.007801 0.002416 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.319259e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 530.6856597802 94 204 94 40 40 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 164.3752 AuxInfo=1/0/N:7,1,2,3,6,4,5/E:(2,3,4)(6,7)/CRV:6.1,7.1/rA:7ClClClO1O1NC/rB:;;;;s4s5;s1s2s3s6;/rC:;;;;;;; 0.000000 3.037740 0.000000 3.027542 3.027369 0.000000 3.092511 3.093094 3.996237 0.000000 3.732119 3.730101 2.892633 2.287298 0.000000 2.785897 2.786185 2.828444 1.273374 1.269544 0.000000 1.841365 1.841226 1.825020 2.449219 2.486101 1.631315 0.000000 CCl3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 164.3752 AuxInfo=1/0/N:7,1,2,3,6,4,5/E:(2,3,4)(6,7)/CRV:6.1,7.1/rA:7ClClClO1O1NC/rB:;;;;s4s5;s1s2s3s6;/rC:;;;;;;; 1.3957314 1.3387748 1.2122453 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= 1485 NPrTT= 6930 LenC2= 1326 LenP2D= 4288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 9.81D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -1622.52147776011 -1622.13434324640 0.387134513714 -1620.95971164216 1.174631604244 -1622.02268852997 -1.062976887816 -1622.80978266858 -0.787094138605 -1622.76836725347 0.041415415105 -1622.73751724889 0.030850004582 -1622.82689571453 -0.089378465640 -1622.83240594332 -0.005510228790 -1622.83246531633 -0.000059373015 -1622.83246886535 -0.000003549018 -1622.83264598616 -0.000177120803 -1622.83264517716 0.000000808997 -1622.83264627383 -0.000001096668 -1622.83264627167 0.000000002157 -1622.83264628662 -0.000000014955 -1622.83264634870 -0.000000062074 -1622.83264634892 -0.000000000226 -1622.83264634899 -0.000000000071 -1622.83264634899 0.000000000003 -1622.83264635 20 1.618123204580e+03 -4.911039858668e+03 1.139398347958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10932281. IVT= 46912 IEndB= 46912 NGot= 2818572288 MDV= 2808555032 LenX= 2808555032 LenY= 2808545755 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= 4465 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= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 2818572120 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10886241. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 9.00D-15 4.17D-09 XBig12= 2.09D+02 6.96D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 9.00D-15 4.17D-09 XBig12= 2.65D+02 3.60D+00. 21 vectors produced by pass 2 Test12= 9.00D-15 4.17D-09 XBig12= 1.16D+00 2.90D-01. 21 vectors produced by pass 3 Test12= 9.00D-15 4.17D-09 XBig12= 7.26D-03 1.73D-02. 21 vectors produced by pass 4 Test12= 9.00D-15 4.17D-09 XBig12= 4.56D-06 3.44D-04. 14 vectors produced by pass 5 Test12= 9.00D-15 4.17D-09 XBig12= 2.29D-09 8.46D-06. 3 vectors produced by pass 6 Test12= 9.00D-15 4.17D-09 XBig12= 4.76D-13 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 122 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 54.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.759 -3.943 65.895 0.013 0.000 50.657 81.212 -20.618 190.154 0.039 -0.023 95.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT92.700S 2017-04-14T12:38:31.000+02:00 -100.76485 -100.76403 -100.76397 -18.85784 -18.85462 -14.25797 -10.13558 -9.24345 -9.24254 -9.24247 -7.07058 -7.06971 -7.06965 -7.05475 -7.05471 -7.05404 -7.05398 -7.05367 -7.05362 -1.16712 -1.01843 -0.90349 -0.80715 -0.80696 -0.70492 -0.57153 -0.52375 -0.52049 -0.49315 -0.46002 -0.45419 -0.35327 -0.34276 -0.34083 -0.32470 -0.31982 -0.31213 -0.30221 -0.29595 -0.28158 -0.17284 -0.12871 -0.07008 -0.05937 -0.04051 0.09793 0.20628 0.24867 0.25735 0.28869 0.41287 0.43497 0.44362 0.46814 0.52678 0.53175 0.53848 0.56447 0.58236 0.60678 0.63988 0.65795 0.66701 0.67202 0.70259 0.70549 0.73641 0.76909 0.79856 0.88158 0.91534 0.91718 1.10405 1.51037 1.64193 5.80878 5.81267 5.81561 5.83632 5.84106 5.84734 5.85643 5.85841 5.86226 8.43125 8.64679 8.67517 22.33702 31.15543 41.38420 41.47984 217.29067 217.52593 217.55956 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 Cl Cl Cl O O N C 0.185023 0.185194 0.194923 -0.131625 -0.133060 0.220302 -0.520756 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl Cl O O N C 0.185023 0.185194 0.194923 -0.131625 -0.133060 0.220302 -0.520756 0.00000 -7.15137800e-01 -6.89010885e-02 4.52080920e-04 4.77593940e+01 -3.94335254e+00 6.58949656e+01 1.29757328e-02 -4.37723687e-04 5.06565457e+01 -0.0029 -0.0010 0.0011 10.5371 11.8480 14.0570 33.9092 180.8078 185.0210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3916 180.8070 185.0210 255.5284 267.0162 267.3428 382.0364 397.9052 599.7405 629.3912 739.1467 761.5281 787.8930 1177.6391 1460.6427 17.1654 25.1902 25.8095 25.0042 29.4763 20.2897 29.1293 18.8217 14.8762 13.1679 14.8705 13.0663 12.7685 15.1521 14.6081 0.0106 0.4852 0.5206 0.9619 1.2382 0.8544 2.5049 1.7558 3.1526 3.0733 4.7867 4.4645 4.6701 12.3808 18.3625 0.2011 1.2389 0.3546 0.4944 0.5929 0.2204 0.9449 5.7836 66.5474 38.2091 35.2701 153.3740 164.8692 115.7411 127.1718 17 17 17 8 8 7 6 -0.03 -0.12 0.06 0.03 0.12 0.06 0.00 0.00 -0.15 0.00 0.00 -0.62 0.00 0.00 0.74 0.00 0.00 -0.01 0.00 0.00 -0.05 0.44 -0.07 0.09 -0.45 0.06 0.09 0.00 0.00 0.27 0.00 0.00 -0.58 0.00 0.00 -0.34 0.00 0.00 -0.17 0.00 0.00 0.14 -0.25 -0.26 0.19 -0.24 -0.26 -0.19 0.41 0.15 0.00 0.36 0.41 0.00 -0.24 0.29 0.00 0.07 0.18 0.00 0.01 -0.07 0.00 0.20 -0.22 0.30 0.20 -0.22 -0.30 -0.11 0.37 0.00 -0.56 -0.14 0.00 0.19 0.00 0.00 -0.19 0.12 0.00 -0.11 0.27 0.00 0.02 0.43 0.27 -0.05 -0.43 0.24 -0.02 -0.01 -0.49 0.02 0.00 -0.25 0.05 0.00 -0.19 0.03 0.01 0.09 0.01 0.01 0.38 0.16 0.02 -0.18 0.16 -0.03 0.21 0.33 0.10 -0.02 -0.32 -0.01 -0.01 -0.65 -0.02 -0.01 -0.43 -0.09 0.01 -0.12 -0.12 0.02 0.00 0.24 0.39 0.00 0.24 -0.39 0.22 -0.49 0.00 -0.30 -0.07 0.00 -0.22 0.04 0.00 -0.21 0.02 0.00 0.30 0.05 0.00 0.07 0.08 0.18 0.07 0.08 -0.18 -0.18 0.22 0.00 0.53 -0.13 0.00 -0.51 -0.30 0.00 0.05 -0.42 0.00 0.02 -0.06 0.00 0.06 0.09 0.13 -0.06 -0.09 0.13 0.00 0.00 0.02 0.00 0.00 0.23 0.00 0.00 0.20 0.00 0.00 -0.76 0.00 0.00 -0.52 0.06 0.06 0.07 0.06 0.06 -0.07 0.08 -0.07 0.00 0.10 0.18 0.00 0.18 -0.13 0.00 -0.05 0.00 0.00 -0.91 -0.21 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.10 0.50 0.00 0.26 -0.45 0.00 -0.60 -0.10 0.00 0.31 0.08 0.00 0.00 -0.04 -0.09 0.00 0.04 -0.09 0.00 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 0.13 0.00 0.00 -0.50 0.00 0.00 0.83 0.00 0.05 0.04 0.00 0.05 -0.04 -0.05 0.13 0.00 -0.12 0.03 0.00 0.10 0.07 0.00 -0.03 0.11 0.00 0.21 -0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.36 -0.41 0.00 0.21 0.49 0.00 -0.64 -0.09 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.21 0.31 0.00 0.11 0.38 0.00 0.12 -0.83 0.00 0.00 0.00 0.00 298.150 1.00000 1 2 3 4 5 6 7 17 17 17 8 8 7 6 34.96885 34.96885 34.96885 15.99491 15.99491 14.00307 12.00000 162.89946 1293.04333 1348.05439 1488.75914 0.99918 0.0404 -6.0E-5 -0.0404 0.99918 -3.0E-5 6.0E-5 3.0E-5 1.0 asymmetric 1 0.06698 0.06425 0.05818 1.39573 1.33877 1.21225 48592.5 46.60 260.14 266.20 367.65 384.18 384.65 549.66 572.50 862.89 905.55 1063.47 1095.67 1133.60 1694.36 2101.54 0.018508 0.026031 0.026975 -0.015475 -1622.814138 -1622.806616 -1622.805672 -1622.848121 16.334 24.326 89.343 0.000 0.000 0.000 0.889 2.981 41.173 0.889 2.981 29.341 14.557 18.364 18.829 1 0.594 1.983 5.677 2 0.630 1.866 2.320 3 0.631 1.860 2.277 4 0.666 1.753 1.692 5 0.672 1.734 1.615 6 0.672 1.733 1.613 7 0.752 1.508 1.031 8 0.764 1.475 0.970 9 0.958 1.032 0.450 0.131209e+08 7.117963 16.389716 0.427552e+16 15.630989 35.991682 0.278426e-06 -6.555290 -15.094114 1 0.639099e+01 0.805568 1.854889 2 0.111055e+01 0.045537 0.104853 3 0.108365e+01 0.034890 0.080337 4 0.761778e+00 -0.118172 -0.272101 5 0.724878e+00 -0.139735 -0.321752 6 0.723873e+00 -0.140338 -0.323139 7 0.472593e+00 -0.325513 -0.749520 8 0.448623e+00 -0.348119 -0.801573 9 0.249040e+00 -0.603730 -1.390140 0.907267e+02 1.957735 4.507852 1 0.691052e+01 0.839510 1.933044 2 0.171791e+01 0.235002 0.541111 3 0.169344e+01 0.228770 0.526763 4 0.141121e+01 0.149592 0.344448 5 0.138060e+01 0.140066 0.322515 6 0.137977e+01 0.139806 0.321916 7 0.118800e+01 0.074817 0.172271 8 0.117176e+01 0.068839 0.158507 9 0.105859e+01 0.024727 0.056936 0.100000e+01 0.000000 0.000000 0.817212e+08 7.912335 18.218824 0.576659e+06 5.760919 13.265006 000006423 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8177 -0.1751 0.0011 1.8261 -64.0495 -61.4283 -57.0262 -0.5686 0.0021 0.0009 -3.2148 -0.5936 3.8085 -0.5686 0.0021 0.0009 -7.4441 0.0907 0.0270 -7.5660 1.6645 0.0020 1.7854 -4.0959 -0.0130 0.0034 -537.1548 -464.4835 -373.5692 -2.8409 0.0207 -12.2763 0.0319 -0.0267 -0.0277 -167.8427 -146.3983 -134.8964 0.0018 0.0436 5.6709 (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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1622.8326463 4.265E-9 6.264E-4 0.0185079 0.0260306 C01 [X(C1Cl3N1O2)] 0.7180238 0.0243955 0.0040436 -0.1479279 0.0586873 -0.1169545 0.0988793 -0.2470515 0.2805056 -0.1490332 0.2540494 -0.5740759 -0.150755 0.0615678 0.1213435 0.1020416 -0.2477372 -0.2798456 0.1534007 -0.2538468 -0.570301 -0.2128635 -0.2454968 -0.0005086 -0.2977138 -0.6286549 -0.001374 -0.0004105 -0.0010345 -0.1020678 -0.6580657 -0.2202129 -0.002483 -0.1234939 -0.5986833 0.0005789 -0.0033768 -0.0008251 -0.1177559 -0.5933337 0.2414597 -0.003167 0.1287885 -0.6468491 0.0014854 -0.003479 0.0029874 -0.1125364 1.2938034 -0.0544119 0.0077523 -0.052244 1.0172391 -0.0024238 0.0084931 -0.0024701 -0.0787302 0.4691424 0.1584068 -0.0059827 0.1437422 1.3517371 0.0010735 -0.0055944 0.0011398 1.5554672 47.0503898|1.4796189|66.6039145|-0.013653|-0.0271546|50.6566011 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