Gaussian 09 GINC-KIMIK2104 CBGUSER 000151137 EM64L-G09RevD.01 2-Sep-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 119.4833 0 1 AuxInfo=1/0/N:5,6,7,1,3,2,4/CRV:2.3,3.3,5.1,7.1/rA:10ClOO1O1CC3C3HHH/rB:;;;s1;s3s5;s2s4s6;s5;s5;s2;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15310.inp" -scrdir="/scratch/" chk=000151137.chk nprocshared=8 mem=21GB #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 000151137 1 2 3 4 5 6 7 8 9 10 35 16 16 16 12 12 12 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 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 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 4 5 5 5 6 5 7 10 6 7 6 8 9 7 1.7711 1.3389 0.981 1.2219 1.2142 1.5037 1.0926 1.0926 1.5021 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 7 1 1 1 6 6 8 3 3 5 2 2 4 2 5 5 5 5 5 5 6 6 6 7 7 7 10 6 8 9 8 9 9 5 7 7 4 6 6 112.2837 109.9617 108.181 108.2166 109.9154 109.9154 110.6139 126.7991 116.8277 116.3732 127.876 109.9839 122.0793 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 10 10 1 1 8 8 9 9 3 3 5 5 2 2 5 5 5 5 5 5 6 6 6 6 7 7 6 6 6 6 6 6 7 7 7 7 4 6 3 7 3 7 3 7 2 4 2 4 1.25 178.4285 0.7637 -179.2695 119.7546 -60.2786 -118.271 61.6958 0.0081 177.3798 -179.9621 -2.5903 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 44 100 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 10 10 10 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= 1378 NPrTT= 6941 LenC2= 1295 LenP2D= 4800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 3.84D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00703 0.00729 0.02489 0.03085 0.04736 0.06516 0.07144 0.14203 0.16092 0.16292 0.21779 0.22828 0.24434 0.25290 0.27064 0.28436 0.31966 0.34106 0.34529 0.35327 0.51636 0.53555 0.89514 0.96263 RFO step: Lambda=-7.93620944D-06. 1 2 3 0.00352835 0.00001164 0.00000000 0.00001368 0.00001150 0.00001150 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 3.50220 2.60748 1.88456 2.34870 2.36837 2.88259 2.08270 2.08291 2.93114 1.92596 1.96038 1.88407 1.88395 1.92447 1.92411 1.88461 2.20229 2.13321 1.94764 2.17106 1.96137 2.15075 -0.00018 3.14032 0.00858 3.13908 2.11073 -1.04195 -2.09316 1.03735 -0.01507 3.12545 3.13710 -0.00556 -0.00015 -0.00044 -0.00062 0.00139 -0.00005 0.00040 0.00018 0.00010 -0.00002 -0.00041 0.00025 -0.00008 -0.00002 0.00000 -0.00017 0.00001 -0.00002 0.00047 -0.00044 0.00081 -0.00060 -0.00021 -0.00001 -0.00001 -0.00017 0.00014 -0.00010 0.00022 -0.00019 0.00012 0.00015 0.00015 -0.00015 -0.00015 -0.00142 -0.00076 -0.00026 0.00066 0.00044 0.00079 0.00040 0.00036 0.00028 -0.00017 0.00034 0.00074 0.00067 -0.00008 -0.00054 -0.00116 0.00025 0.00072 -0.00101 0.00144 -0.00082 -0.00066 -0.00292 0.00259 -0.00423 0.00618 -0.00311 0.00729 -0.00493 0.00547 0.00064 0.00606 -0.00929 -0.00387 -0.00037 -0.00059 -0.00084 0.00087 -0.00038 0.00066 0.00013 0.00007 0.00017 -0.00082 0.00116 0.00006 0.00006 -0.00084 -0.00063 0.00020 -0.00074 0.00118 -0.00045 0.00154 -0.00107 -0.00047 0.00239 -0.00219 -0.00038 -0.00101 -0.00012 -0.00075 -0.00080 -0.00142 0.00322 -0.00130 0.00383 -0.00069 -0.00180 -0.00135 -0.00110 0.00153 0.00006 0.00145 0.00053 0.00043 0.00045 -0.00099 0.00150 0.00080 0.00073 -0.00093 -0.00117 -0.00096 -0.00046 0.00193 -0.00142 0.00299 -0.00188 -0.00112 -0.00052 0.00040 -0.00461 0.00517 -0.00323 0.00655 -0.00573 0.00405 0.00386 0.00477 -0.00547 -0.00456 3.50040 2.60612 1.88346 2.35023 2.36844 2.88404 2.08323 2.08334 2.93159 1.92496 1.96188 1.88487 1.88468 1.92355 1.92294 1.88365 2.20183 2.13514 1.94622 2.17406 1.95949 2.14963 -0.00071 3.14072 0.00397 -3.13894 2.10750 -1.03541 -2.09889 1.04139 -0.01121 3.13022 3.13164 -0.01012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001387 0.000373 0.009662 0.003533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.135835e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 2 2 3 4 5 5 5 6 5 7 10 6 7 6 8 9 7 1.8533 1.3798 0.9973 1.2429 1.2533 1.5254 1.1021 1.1022 1.5511 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0014|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 7 1 1 1 6 6 8 3 3 5 2 2 4 2 5 5 5 5 5 5 6 6 6 7 7 7 10 6 8 9 8 9 9 5 7 7 4 6 6 110.3493 112.3213 107.9495 107.9423 110.264 110.2432 107.98 126.1818 122.2237 111.5913 124.3928 112.3783 123.2289 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0008|-DE/DX = -0.0006|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 10 10 1 1 8 8 9 9 3 3 5 2 2 5 5 5 5 5 5 6 6 6 7 7 6 6 6 6 6 6 7 7 7 4 6 3 7 3 7 3 7 2 4 2 -0.0104 179.9273 0.4916 -180.1438 120.9359 -59.6994 -119.9291 59.4355 -0.8634 179.0752 179.7428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 1 0 0 0 0 0 0 0 0 0 0 119.4833 AuxInfo=1/0/N:5,6,7,1,3,2,4/CRV:2.3,3.3,5.1,7.1/rA:10ClOO1O1CC3C3HHH/rB:;;;s1;s3s5;s2s4s6;s5;s5;s2;/rC:;;;;;;;;;; 0.000000 5.004934 0.000000 2.922098 2.516767 0.000000 4.577047 2.294216 3.430795 0.000000 1.771145 3.700476 2.440372 2.833428 0.000000 2.686378 2.328905 1.221883 2.380786 1.503728 0.000000 4.094765 1.338925 2.325094 1.214246 2.554281 1.502124 0.000000 2.353380 4.034380 3.132250 2.832756 1.092618 2.138767 2.821940 0.000000 2.353848 4.040584 3.124956 2.821909 1.092591 2.138748 2.832505 1.796707 0.000000 5.899265 0.980968 3.497260 2.457001 4.473369 3.213398 1.936779 4.702357 4.702230 0.000000 5.4936318 1.1936553 0.9868716 -10.02890 -9.97663 -9.18677 -7.01296 -6.99815 -6.99806 -1.07942 -1.01594 -0.99595 -0.81765 -0.70304 -0.64856 -0.55066 -0.48369 -0.47681 -0.44746 -0.43529 -0.41366 -0.39520 -0.36485 -0.36141 -0.31738 -0.29586 -0.27066 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0.48073 -0.63207 0.49820 -1.35299 -0.94476 0.71555 -2.33063 0.05318 0.82479 -0.16877 0.21099 0.02099 -0.19881 -0.04555 -0.05713 -0.02800 -0.11669 0.07879 -0.12320 0.01077 0.02231 -0.00618 -0.00421 0.00000 0.00034 -0.00003 0.00000 0.00028 -0.00009 0.00008 0.00000 0.00004 0.00000 -0.00004 0.08529 -0.01341 -0.09209 0.00106 0.08552 0.16479 -0.14809 0.03155 0.00154 -0.07296 0.00134 0.06085 -0.04484 0.01415 0.12870 -0.00040 -0.00894 -0.01819 -0.00032 -0.00999 0.00067 0.00445 0.07037 0.18413 0.00585 0.07375 -0.10422 0.01544 0.03112 0.06733 0.00269 -0.07737 -0.00127 0.04117 0.00894 -0.02859 0.00837 -0.15385 0.13913 -0.04435 -0.03876 -0.21509 0.03404 0.13477 0.16571 0.02918 0.01563 0.01336 0.33572 -0.08493 -0.27648 0.00099 -0.79606 -0.31927 -0.05838 -0.34078 -0.08827 0.84888 -0.15180 0.49408 0.10670 -0.45393 -0.00012 -0.00336 -0.00907 -0.00043 -0.00571 -0.00820 -0.00716 -0.02511 0.00220 0.01527 0.00005 0.00004 0.00040 -0.00006 0.00016 -0.00072 0.00147 0.00035 0.00117 0.00009 0.00001 -0.00020 0.00584 -0.00324 0.01121 -0.00296 0.03937 0.06864 -0.08028 0.03640 0.00232 -0.03964 0.00037 0.03157 -0.02254 0.00969 0.08784 -0.00191 -0.00185 -0.02583 -0.00111 -0.03227 0.00317 0.03314 0.32944 1.32691 0.02707 0.66940 -0.72675 0.11093 -0.16960 0.30150 -0.00408 -0.38268 0.04676 0.43171 -0.76192 0.29680 -0.20430 -0.20484 0.37000 -0.23855 0.10083 0.02516 0.01211 -0.01777 -0.09156 -0.16407 -0.07366 -0.05707 -0.97359 -0.68612 0.42808 -0.03528 1.48381 0.29891 1.39475 0.30620 -0.05273 -0.02441 0.12415 -0.11961 0.03355 0.41189 -0.00019 0.00812 -0.02236 -0.07820 -0.01519 0.06932 0.03142 -0.01158 0.00672 -0.00883 -0.01636 1 Cl 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74382 1.22404 0.97390 1.01180 1.08757 0.91550 1.78501 1.79985 1.80350 0.22860 0.22736 0.22736 0.70021 0.88891 0.93207 0.57369 0.87213 0.96356 1.13230 0.85939 0.95781 0.86337 1.02875 1.19235 1.25415 0.20171 0.37143 0.48996 1.13256 0.85907 0.98760 0.84546 1.37454 1.09363 0.89744 0.40989 0.18827 0.30973 1.13249 0.85918 0.97761 0.83303 1.31259 1.08666 0.99830 0.41761 0.21285 0.35715 1.17422 0.81414 0.72864 0.80849 0.77558 0.92683 0.99234 0.06554 0.13343 0.28683 1.17456 0.81391 0.80249 0.29278 0.92437 0.88654 0.68894 0.06554 0.02598 0.14242 1.17451 0.81397 0.81464 0.18669 0.90934 0.85009 0.74470 0.13569 0.08337 0.16403 0.50418 0.19453 0.50400 0.19400 0.47603 0.13092 2.4528 1.7105 0.0364 2.9905 -43.0096 -53.9505 -44.1207 -5.3385 -0.0308 0.0406 4.0173 -6.9236 2.9063 -5.3385 -0.0308 0.0406 108.4175 -2.8724 -0.1207 10.9983 -12.0018 -0.1575 20.4517 -0.3250 0.0836 0.2212 -910.2007 -260.1619 -46.5121 -1.5173 -0.0938 2.7530 -0.0371 0.2927 0.0096 -222.9077 -178.2075 -44.6778 0.2984 0.0967 3.4365 0 0 0 0 0 0 0 0 0 0 119.4833 AuxInfo=1/0/N:5,6,7,1,3,2,4/CRV:2.3,3.3,5.1,7.1/rA:10ClOO1O1CC3C3HHH/rB:;;;s1;s3s5;s2s4s6;s5;s5;s2;/rC:;;;;;;;;;; 0.000000 5.249267 0.000000 3.047196 2.748390 0.000000 4.668950 2.329866 3.580844 0.000000 1.853283 3.770508 2.471856 2.823556 0.000000 2.812276 2.437096 1.242879 2.471265 1.525401 0.000000 4.219580 1.379817 2.450830 1.253289 2.544418 1.551092 0.000000 2.430690 4.068204 3.180540 2.770053 1.102119 2.169344 2.790042 0.000000 2.430665 4.068935 3.175431 2.762400 1.102229 2.169161 2.787644 1.783128 0.000000 6.108110 0.997268 3.740615 2.436566 4.503199 3.314026 1.963533 4.678601 4.677851 0.000000 5.1771401 1.1132723 0.9216083 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= 83 83 83 83 83 MxSgAt= 10 MxSgA2= 10. 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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 10 10 10 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= 1378 NPrTT= 6941 LenC2= 1288 LenP2D= 4736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.52D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -801.165024203616 -801.061607297437 0.103416906179 -801.300381734564 -0.238774437127 -801.317636083228 -0.017254348664 -801.333577916992 -0.015941833764 -801.339616989545 -0.006039072553 -801.340462001546 -0.000845012001 -801.340484961118 -0.000022959572 -801.340487244575 -0.000002283458 -801.340568587221 -0.000081342646 -801.340568659319 -0.000000072097 -801.340568629424 0.000000029895 -801.340568666432 -0.000000037008 -801.340568670120 -0.000000003688 -801.340568670324 -0.000000000204 -801.340568670353 -0.000000000029 -801.340568670344 0.000000000009 -801.340568670 17 7.992846667931e+02 -2.591384632700e+03 6.428632115880e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321891. IVT= 40914 IEndB= 40914 NGot= 2818572288 MDV= 2812157140 LenX= 2812157140 LenY= 2812149643 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.64994291e-01 6.72945098e-01 1.43092904e-02 1 2 3 4 5 6 7 8 9 10 17 8 8 8 6 6 6 1 1 1 -0.037013096 -0.012014846 -0.000050727 0.018612235 -0.023075704 0.001490703 -0.022595997 -0.040748189 -0.000921261 0.023553268 0.059414998 0.000389158 0.015381151 0.006128096 -0.000177267 0.006766513 0.009726998 0.002549960 -0.024348527 -0.016600784 -0.003243442 0.003721848 0.006963501 0.002226457 0.003579547 0.007032777 -0.002214963 0.012343057 0.003173152 -0.000048618 0.059414998 0.018483571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -801.352859022644 -801.353228842163 -0.000369819519 -801.353206256484 0.000022585678 -801.353234048882 -0.000027792398 -801.353234163469 -0.000000114587 -801.353224029247 0.000010134222 -801.353223818648 0.000000210599 -801.353224007620 -0.000000188972 -801.353224108832 -0.000000101212 -801.353224120817 -0.000000011985 -801.353224122484 -0.000000001667 -801.353224122603 -0.000000000119 -801.353224122604 -0.000000000001 -801.353224123 13 7.986641848241e+02 -2.569476132989e+03 6.322828657168e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7321891. IVT= 40914 IEndB= 40914 NGot= 2818572288 MDV= 2812157140 LenX= 2812157140 LenY= 2812149643 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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 -100.708261 -18.850808 -18.813070 -18.811980 -10.078203 -10.044957 -9.985787 -9.186811 -7.013378 -6.998369 -6.998363 -1.061609 -1.009068 -0.981071 -0.797323 -0.704106 -0.641421 -0.546123 -0.477890 -0.466249 -0.452607 -0.424181 -0.416756 -0.389338 -0.368268 -0.365213 -0.315695 -0.296530 -0.272319 -0.269508 -0.242415 -0.152669 -0.042085 -0.035283 0.008025 0.079206 0.101975 0.145428 0.154131 0.157375 0.193834 0.235670 0.247365 0.276802 0.278952 0.322291 0.342029 0.348865 0.410597 0.434952 0.489879 0.514671 0.566829 0.589834 0.592604 0.615088 0.673196 0.681548 0.710149 0.721446 0.767702 0.794303 0.802086 0.850042 0.871234 0.926598 0.954670 1.007494 1.036845 1.173581 1.525766 1.587800 1.664958 5.881738 5.893271 5.902681 8.658621 22.268846 22.459748 22.543215 41.411625 41.469096 41.490361 217.535404 137.017114 29.115736 29.116481 29.116967 15.956958 15.956113 15.955930 21.398480 20.478847 20.498381 20.498417 2.510379 2.708242 2.848848 2.405142 2.141343 2.028466 1.947305 1.557041 1.200458 2.562073 1.503712 2.287427 2.146141 2.361450 1.922427 2.431700 2.402018 2.426528 2.343728 2.488241 2.244345 2.639621 2.365190 1.614021 1.272971 2.406312 1.716044 1.529030 2.069622 1.911172 1.173078 1.963596 2.013790 1.301944 1.951882 2.045378 1.198279 3.072243 1.758984 3.689950 2.752864 2.504817 2.729630 2.327634 3.030477 2.910170 2.754177 2.921789 2.959239 2.814773 2.797783 2.654935 2.929865 3.077000 2.745376 3.201947 3.097126 2.547769 2.639849 4.873037 5.102774 5.173796 16.518553 16.532576 16.556676 34.772563 57.418829 57.391684 57.382451 105.854679 105.845360 105.842499 561.734873 7.986641848241D+02 PT198.600S Sat Sep 2 18:15:36 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl O O O C C C H H H 0.041125 -0.351227 -0.098182 -0.187463 -0.706031 0.182473 0.122967 0.301290 0.302002 0.393048 0.00000 -10.04496 -9.98579 -9.18681 -7.01338 -6.99837 -6.99836 -1.06161 -1.00907 -0.98107 -0.79732 -0.70411 -0.64142 -0.54612 -0.47789 -0.46625 -0.45261 -0.42418 -0.41676 -0.38934 -0.36827 -0.36521 -0.31569 -0.29653 -0.27232 -0.26951 -0.24242 -0.15267 -0.04209 -0.03528 0.00802 0.07921 0.10197 0.14543 0.15413 0.15737 0.19383 0.23567 0.24736 0.27680 0.27895 0.32229 0.34203 0.34886 0.41060 0.43495 0.48988 0.51467 0.56683 0.58983 0.59260 0.61509 0.67320 0.68155 0.71015 0.72145 0.76770 0.79430 0.80209 0.85004 0.87123 0.92660 0.95467 1.00749 1.03684 1.17358 1.52577 1.58780 1.66496 5.88174 5.89327 5.90268 8.65862 22.26885 22.45975 22.54321 41.41162 41.46910 41.49036 217.53540 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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0.00498 -0.02054 -0.07610 -0.01418 0.07386 0.01228 -0.00857 -0.00106 -0.00098 -0.01581 1 Cl 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S 0.74384 1.22402 0.97423 1.01185 1.08913 0.92139 1.78253 1.80111 1.80346 0.22914 0.22755 0.22761 0.66382 0.90147 0.92884 0.57244 0.92138 0.97754 1.13238 0.85934 0.95969 0.88289 1.00542 1.18580 1.25072 0.20451 0.38901 0.49562 1.13262 0.85902 0.99104 0.85645 1.35270 1.08695 0.90359 0.40741 0.19928 0.31504 1.13257 0.85911 0.98142 0.85288 1.30223 1.06380 0.99758 0.42607 0.22350 0.36812 1.17435 0.81414 0.72737 0.82019 0.73505 0.91606 0.98345 0.07523 0.14898 0.26387 1.17466 0.81395 0.80023 0.32837 0.89880 0.87897 0.67698 0.05397 0.02336 0.14939 1.17468 0.81397 0.81410 0.25777 0.87904 0.83095 0.72234 0.12448 0.07039 0.17280 0.49988 0.19929 0.49971 0.19894 0.46859 0.13759 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl O O O C C C H H H -0.001353 -0.365379 -0.104100 -0.207289 -0.658700 0.201330 0.139498 0.300834 0.301342 0.393818 0.00000 1.03091188e+00 7.08683945e-01 8.37474028e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6203 1.8013 0.0213 3.1798 -43.8617 -54.4548 -44.5479 -4.3364 -0.0064 -0.0045 3.7598 -6.8333 3.0735 -4.3364 -0.0064 -0.0045 116.2909 -2.5576 0.0548 12.9138 -9.8307 -0.0020 22.2827 -0.7409 0.0931 0.0598 -974.1239 -274.4504 -47.1230 15.5024 0.4010 11.9300 -0.2558 0.3435 -0.1497 -242.9980 -192.1077 -46.9185 -0.0017 0.1321 6.6703 0 -801.3532241 9.998E-9 4.812E-4 2.7953031,-5.0803856,2.2850826,-3.2240217,-0.0047627,-0.0033782 C01 [X(C3H3Cl1O3)] 1.0309119 0.7086839 0.0083747 @ 0.000108404 0.000127327 0.000004503 -0.000150541 -0.000115351 0.000017534 -0.000496082 -0.001315950 0.000379825 -0.000431877 0.000050174 0.000004438 -0.000481100 0.000018336 0.000314222 0.000930778 0.000601124 -0.001023653 0.001068560 0.000512910 0.000274362 0.000025011 0.000129607 0.000130156 0.000085154 0.000021585 -0.000091576 -0.000658308 -0.000029761 -0.000009811 119.4833 AuxInfo=1/0/N:5,6,7,1,3,2,4/CRV:2.3,3.3,5.1,7.1/rA:10ClOO1O1CC3C3HHH/rB:;;;s1;s3s5;s2s4s6;s5;s5;s2;/rC:;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000151137 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 24 C1[X(C3H3ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 119.4833 0 1 AuxInfo=1/0/N:5,6,7,1,3,2,4/CRV:2.3,3.3,5.1,7.1/rA:10ClOO1O1CC3C3HHH/rB:;;;s1;s3s5;s2s4s6;s5;s5;s2;/rC:;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16056.inp" -scrdir="/scratch/" chk=000151137-Freq.chk nprocshared=8 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 000151137 1 2 3 4 5 6 7 8 9 10 35 16 16 16 12 12 12 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 0 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 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| 0.001275 0.000477 0.019848 0.005795 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.672371e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 337.1758726583 84 192 84 31 31 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 10 10 10 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 119.4833 AuxInfo=1/0/N:5,6,7,1,3,2,4/CRV:2.3,3.3,5.1,7.1/rA:10ClOO1O1CC3C3HHH/rB:;;;s1;s3s5;s2s4s6;s5;s5;s2;/rC:;;;;;;;;;; 0.000000 5.249267 0.000000 3.047196 2.748390 0.000000 4.668950 2.329866 3.580843 0.000000 1.853283 3.770508 2.471856 2.823555 0.000000 2.812276 2.437096 1.242879 2.471265 1.525401 0.000000 4.219580 1.379817 2.450830 1.253289 2.544418 1.551092 0.000000 2.430691 4.068204 3.180540 2.770053 1.102118 2.169343 2.790042 0.000000 2.430665 4.068935 3.175430 2.762400 1.102228 2.169161 2.787644 1.783128 0.000000 6.108110 0.997268 3.740616 2.436567 4.503199 3.314026 1.963533 4.678601 4.677851 0.000000 C3H3ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 119.4833 AuxInfo=1/0/N:5,6,7,1,3,2,4/CRV:2.3,3.3,5.1,7.1/rA:10ClOO1O1CC3C3HHH/rB:;;;s1;s3s5;s2s4s6;s5;s5;s2;/rC:;;;;;;;;;; 5.1771415 1.1132723 0.9216083 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= 1378 NPrTT= 6941 LenC2= 1288 LenP2D= 4736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 84 RedAO= T EigKep= 4.52D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 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= 83 83 83 83 83 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 0 1 -801.166451918563 -800.988759230500 0.177692688064 -801.284704732002 -0.295945501503 -801.318312160653 -0.033607428651 -801.337212272024 -0.018900111371 -801.351469547275 -0.014257275252 -801.353147210984 -0.001677663709 -801.353197362151 -0.000050151167 -801.353203748264 -0.000006386113 -801.353237990613 -0.000034242349 -801.353237979190 0.000000011423 -801.353237848954 0.000000130236 -801.353238063525 -0.000000214571 -801.353238068773 -0.000000005249 -801.353238070141 -0.000000001367 -801.353238070234 -0.000000000093 -801.353238070235 -0.000000000002 -801.353238070 17 7.986641454837e+02 -2.569476056651e+03 6.322828004384e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7322027. IVT= 41050 IEndB= 41050 NGot= 2818572288 MDV= 2812157004 LenX= 2812157004 LenY= 2812149507 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= 3570 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= 10. Will process 11 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111 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= 2818572100 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7282556. 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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 4.98D-15 3.03D-09 XBig12= 1.22D+02 6.24D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.98D-15 3.03D-09 XBig12= 9.30D+01 2.12D+00. 30 vectors produced by pass 2 Test12= 4.98D-15 3.03D-09 XBig12= 1.56D-01 5.93D-02. 30 vectors produced by pass 3 Test12= 4.98D-15 3.03D-09 XBig12= 1.71D-04 2.51D-03. 25 vectors produced by pass 4 Test12= 4.98D-15 3.03D-09 XBig12= 4.65D-08 3.56D-05. 7 vectors produced by pass 5 Test12= 4.98D-15 3.03D-09 XBig12= 5.40D-12 6.22D-07. 2 vectors produced by pass 6 Test12= 4.98D-15 3.03D-09 XBig12= 2.13D-15 9.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 154 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.344 2.619 52.910 -0.032 -0.006 25.159 97.543 10.168 132.629 -0.110 -0.024 36.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT99.400S Sat Sep 2 18:16:01 2017 -100.70826 -18.85081 -18.81307 -18.81198 -10.07821 -10.04496 -9.98579 -9.18681 -7.01338 -6.99837 -6.99837 -1.06161 -1.00907 -0.98107 -0.79732 -0.70411 -0.64142 -0.54612 -0.47789 -0.46625 -0.45261 -0.42418 -0.41676 -0.38934 -0.36827 -0.36521 -0.31570 -0.29653 -0.27232 -0.26951 -0.24242 -0.15267 -0.04208 -0.03528 0.00803 0.07921 0.10197 0.14542 0.15413 0.15737 0.19383 0.23567 0.24737 0.27681 0.27895 0.32229 0.34202 0.34886 0.41060 0.43495 0.48988 0.51467 0.56682 0.58983 0.59260 0.61510 0.67320 0.68157 0.71015 0.72146 0.76770 0.79431 0.80209 0.85005 0.87124 0.92660 0.95468 1.00748 1.03685 1.17357 1.52577 1.58777 1.66497 5.88176 5.89330 5.90268 8.65863 22.26884 22.45975 22.54321 41.41162 41.46909 41.49036 217.53540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 Cl O O O C C C H H H -0.001355 -0.365373 -0.104098 -0.207288 -0.658671 0.201321 0.139481 0.300827 0.301336 0.393819 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl O O O C C C -0.001355 0.028447 -0.104098 -0.207288 -0.056508 0.201321 0.139481 0.00000 -9.95895486e-01 -7.57104395e-01 7.79842832e-03 6.63438328e+01 2.61936320e+00 5.29100544e+01 -3.15092219e-02 -6.36717480e-03 2.51587977e+01 -22.5683 -9.1540 -0.0023 -0.0013 0.0026 3.9372 33.8135 54.9946 157.7334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8837 54.9209 157.7308 244.4456 336.4184 358.6530 480.7233 600.4571 605.5503 668.4444 736.1910 770.0871 901.2547 996.1092 1093.0346 1129.2804 1266.7632 1318.8670 1401.8155 1616.6909 1669.3698 3044.6235 3112.3712 3498.8266 7.1931 3.4425 10.0626 16.0473 9.6148 3.3068 10.7673 4.5682 1.4288 2.1801 7.2277 6.7967 2.1855 4.0956 2.1842 1.1105 1.3895 2.6519 1.0861 10.7428 11.0280 1.0579 1.1044 1.0645 0.0046 0.0061 0.1475 0.5650 0.6411 0.2506 1.4660 0.9704 0.3087 0.5739 2.3080 2.3748 1.0459 2.3943 1.5375 0.8344 1.3137 2.7178 1.2575 16.5433 18.1072 5.7780 6.3032 7.6776 8.2823 3.2427 1.5357 5.4360 1.4803 1.8606 6.2191 108.8019 76.0134 108.0157 42.4419 0.1985 4.2064 173.6148 65.8279 0.5939 10.8776 12.0745 38.8734 194.5659 77.3280 11.4604 0.3210 47.7170 17 8 8 8 6 6 6 1 1 1 0.00 0.00 0.05 0.00 0.00 0.39 0.00 0.00 -0.34 0.00 0.00 -0.33 0.00 0.00 0.22 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.25 0.40 0.00 -0.24 0.40 0.00 0.00 0.37 0.00 0.00 0.14 0.00 0.00 0.12 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 -0.31 0.00 0.00 -0.13 0.00 0.00 0.03 -0.12 -0.29 -0.54 0.12 0.29 -0.54 0.00 0.00 0.23 -0.05 0.26 0.00 0.23 0.20 0.00 0.12 -0.31 0.00 -0.37 -0.01 0.00 0.12 -0.22 0.00 0.04 -0.30 0.00 -0.04 -0.07 0.00 0.25 -0.22 0.01 0.25 -0.22 -0.01 0.11 0.45 0.00 0.44 -0.09 0.00 0.01 0.07 0.00 -0.50 0.07 0.00 -0.44 -0.06 0.00 0.18 0.21 0.00 -0.09 0.00 0.00 -0.15 -0.12 0.00 0.22 0.20 0.00 0.22 0.19 0.01 -0.06 0.21 0.00 -0.16 -0.06 0.00 0.50 0.14 0.00 -0.39 0.08 0.00 0.15 -0.10 0.00 -0.06 0.06 0.00 -0.01 0.01 -0.01 0.20 -0.12 -0.01 -0.16 0.07 0.00 -0.15 0.04 0.02 0.33 0.53 0.02 0.00 0.00 0.01 0.00 0.00 0.06 0.01 0.00 0.15 -0.01 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.31 0.00 0.00 -0.25 -0.09 0.39 0.28 0.10 -0.39 0.28 0.00 -0.01 0.57 0.09 0.03 0.00 -0.18 0.24 0.00 -0.32 -0.24 0.01 0.42 0.19 0.00 0.04 -0.29 0.00 -0.13 -0.25 -0.01 -0.07 0.25 0.00 0.20 -0.27 0.03 0.21 -0.30 -0.01 -0.16 0.18 0.02 0.07 0.01 0.00 0.01 0.17 0.00 0.15 -0.03 0.00 0.14 -0.23 0.00 -0.16 0.11 0.01 -0.18 0.03 0.02 -0.23 -0.14 -0.02 -0.08 0.06 -0.02 -0.10 0.15 -0.02 -0.27 0.78 0.09 0.00 0.00 0.01 0.00 0.01 0.04 0.01 0.00 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.07 -0.01 0.00 -0.12 -0.01 -0.01 0.12 -0.06 0.31 0.15 0.06 -0.30 0.15 -0.01 0.03 -0.85 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.26 0.04 -0.30 -0.14 -0.03 0.29 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5313 -1.9244 0.0198 3.1798 -41.2513 -54.8851 -44.5480 -2.9943 -0.0125 -0.0121 5.6435 -7.9903 2.3468 -2.9943 -0.0125 -0.0121 -61.6396 -0.9930 -0.0253 11.7324 7.9823 0.0228 -2.7512 -0.7976 0.0571 0.0699 -819.3233 -274.2495 -47.1222 -6.1684 -0.2276 -9.7131 0.0086 0.0000 -0.0313 -241.8039 -181.4276 -46.6247 -0.1490 -0.0461 -0.1719 (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 -801.3532381 8.625E-9 4.766E-4 0.05945 0.0668738 C01 [X(C3H3Cl1O3)] 1.0309159 0.7086735 0.0083744 -0.4507971 0.0028961 0.0002509 -0.0868696 -0.1013592 0.0001533 0.0001214 -0.0000418 -0.1293861 -0.8842728 0.5735417 -0.0025316 0.4674674 -0.6597045 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