Gaussian 09 GINC-KIMIK2031 CBGUSER 000066222 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 263.73339999999996 0 1 AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/rA:8BrBrBrCCHHH/rB:;;s1s2;s3s4;s4;s5;s5;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26770.inp" -scrdir="/scratch/" chk=000066222.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 000066222 1 2 3 4 5 6 7 8 79 79 79 12 12 1 1 1 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 1 2 3 4 4 5 5 4 4 5 5 6 7 8 1.9544 1.9525 1.9527 1.5137 1.0936 1.0949 1.0943 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 1 1 1 2 2 5 3 3 3 4 4 7 4 4 4 4 4 4 5 5 5 5 5 5 2 5 6 5 6 6 4 7 8 7 8 8 110.6558 108.9035 106.892 110.9382 106.6638 112.7098 110.8604 105.9107 105.9618 112.8421 112.0932 108.7624 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 1 1 1 2 2 2 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 7 8 3 7 8 3 7 8 -177.8702 63.5194 -59.6871 60.1072 -58.5032 178.2903 -59.4286 -178.039 58.7545 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 38 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 2347 LenC2= 562 LenP2D= 2157. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 59 RedAO= T EigKep= 9.28D-03 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00504 0.04510 0.05936 0.06411 0.07666 0.13599 0.15968 0.16017 0.16299 0.16452 0.18111 0.22597 0.23857 0.25255 0.31752 0.34307 0.34365 0.35064 RFO step: Lambda=-1.05877330D-06. 1 2 3 0.00229841 0.00000218 0.00000000 0.00000245 0.00000104 0.00000104 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 3.84519 3.78341 3.82613 2.87329 2.07500 2.07669 2.08004 1.93239 1.86821 1.84183 1.96888 1.85711 1.99194 1.93226 1.85926 1.82984 1.96426 1.93074 1.94159 -2.94677 1.25785 -0.92606 1.20667 -0.87190 -3.05581 -0.91577 -2.99434 1.10494 -0.00023 0.00012 0.00018 0.00026 0.00005 0.00007 -0.00005 -0.00015 0.00008 -0.00007 0.00017 0.00010 -0.00016 0.00022 -0.00008 -0.00017 0.00009 0.00004 -0.00012 0.00011 -0.00001 0.00005 0.00013 0.00002 0.00008 -0.00001 -0.00013 -0.00007 -0.00075 -0.00021 -0.00063 -0.00018 -0.00002 -0.00006 0.00004 -0.00012 -0.00036 0.00002 0.00018 0.00006 0.00021 0.00022 0.00013 -0.00005 0.00000 -0.00029 0.00002 0.00052 0.00021 0.00041 0.00081 0.00050 0.00071 0.00043 0.00012 0.00033 -0.00052 0.00050 0.00143 0.00093 0.00015 0.00027 -0.00022 -0.00048 0.00060 -0.00106 0.00036 0.00133 -0.00089 0.00043 0.00000 -0.00105 0.00095 0.00052 -0.00100 0.00316 0.00224 0.00244 0.00312 0.00220 0.00241 0.00174 0.00082 0.00103 -0.00127 0.00030 0.00080 0.00075 0.00012 0.00021 -0.00018 -0.00060 0.00024 -0.00104 0.00053 0.00139 -0.00068 0.00065 0.00012 -0.00110 0.00094 0.00023 -0.00098 0.00368 0.00245 0.00286 0.00393 0.00270 0.00311 0.00217 0.00094 0.00135 3.84391 3.78370 3.82693 2.87403 2.07512 2.07690 2.07986 1.93179 1.86845 1.84080 1.96942 1.85850 1.99126 1.93291 1.85938 1.82874 1.96520 1.93097 1.94061 -2.94309 1.26029 -0.92321 1.21061 -0.86920 -3.05269 -0.91359 -2.99340 1.10629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000126 0.005853 0.002299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.472699e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 4 4 5 5 4 4 5 5 6 7 8 2.0348 2.0021 2.0247 1.5205 1.098 1.0989 1.1007 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 2 2 5 3 3 3 4 4 7 4 4 4 4 4 4 5 5 5 5 5 5 2 5 6 5 6 6 4 7 8 7 8 8 110.7177 107.0406 105.5293 112.8088 106.4048 114.1295 110.7101 106.5277 104.8421 112.5438 110.623 111.2449 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 1 1 1 2 2 2 6 6 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 7 8 3 7 8 3 7 -168.8375 72.0692 -53.0596 69.1373 -49.956 -175.0849 -52.4697 -171.563 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 263.73339999999996 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0.09044 0.36168 0.22119 0.05406 0.47496 1.31267 -0.21427 0.39972 -0.16034 0.25810 -0.33846 0.73258 1.88947 -0.21721 1.43165 0.71811 -0.22976 -0.08826 0.41790 0.04917 0.27669 0.52489 0.65035 -0.39484 -0.37108 0.31476 -0.08451 -0.06289 -0.76059 0.41402 -0.62736 -1.16478 -0.06507 0.09753 0.00180 -0.00079 -0.01172 0.00861 -0.00001 0.00499 0.00441 0.07860 -0.09237 0.01670 0.11207 0.08548 -0.02230 -0.08308 0.02738 -0.00172 0.02369 0.02652 -0.12239 0.03609 0.24028 -0.17847 -0.17191 0.18910 0.44494 -0.15188 -0.29438 0.10472 0.07077 0.42309 1.15216 1.27577 0.08511 -1.16974 0.02029 2.24498 -1.33118 0.16408 0.00789 0.37570 -0.20926 -0.39458 -0.31333 0.56135 -0.03890 0.31238 -0.07117 -0.41002 0.47581 -0.04638 -0.02611 -0.72517 -1.24349 -0.88304 -0.33273 -0.37060 0.29570 -0.04227 0.06545 -0.00203 0.00089 0.01537 -0.00895 0.00314 -0.00365 -0.01072 0.07828 0.03533 0.07688 0.16183 -0.04401 -0.13133 -0.01059 0.02650 0.00404 0.03637 -0.01042 0.04329 -0.07247 -0.13233 -0.02918 0.04885 -0.02793 -0.54665 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0.26752 0.09899 0.10299 -0.04819 -0.34402 -0.02629 0.05348 1.06504 -1.29365 2.24634 -0.14763 0.03926 1.47659 -0.99025 0.35166 -0.50340 0.05395 0.19693 -0.11489 -0.42208 0.19339 -0.15689 -0.10715 -0.12133 0.15589 -0.37503 1.45564 -2.54618 0.53750 1.63378 -0.06368 -0.08987 -0.18910 -0.18109 0.09836 -0.00034 -0.00045 0.04334 0.04026 -0.01219 -0.07577 -0.12748 0.09547 0.07596 0.14303 0.16541 -0.06350 0.03069 -0.00005 -0.03628 -0.01533 -0.08478 -0.01572 -0.03076 -0.03464 -0.00414 0.04244 -0.01221 -0.00389 0.02033 0.00418 -0.00358 0.00570 0.01170 -0.03786 -0.04350 0.04162 0.17917 0.03833 -0.04715 -0.05485 -0.04939 -0.03569 -0.02716 0.03410 0.07350 -0.01306 -0.04493 -0.00092 0.01365 0.02072 0.00551 0.01040 -0.01273 -0.30869 0.37704 0.42506 -1.08005 0.84915 0.11509 -0.02759 -0.05382 0.02716 0.00966 0.00080 0.00398 -0.01229 -0.01644 0.00331 -0.00262 -0.02328 0.02784 0.06050 0.06978 0.06888 -0.06273 0.10982 0.00894 -0.05055 -0.00554 -0.13589 -0.01943 -0.05025 -0.05110 -0.00171 0.26165 -0.14463 -0.04843 0.41297 0.10488 0.06764 0.04986 -0.22159 -0.18440 -0.23786 1.09963 2.05629 1.26070 -0.10153 -0.83503 0.06412 -0.91642 -0.10485 0.35223 0.55298 -0.49901 -0.06818 -0.39288 -0.23082 -0.01280 -0.06393 0.12387 -0.00823 -0.53280 -1.73032 -0.62780 2.31166 -1.14612 0.01280 0.02038 0.13762 -0.13844 -0.12046 -0.00030 -0.00048 0.04283 0.04172 -0.01941 -0.08331 -0.10666 -0.17843 0.08508 -0.02557 -0.13720 -0.10234 -0.04597 -0.04693 -0.01321 0.06245 0.04269 0.03656 0.01797 0.04377 -0.06630 -0.01396 -0.01884 0.00366 0.01162 -0.00151 -0.01628 0.00790 -0.03373 0.00208 0.01381 0.13255 -0.04140 -0.09321 -0.00606 0.12139 -0.01061 -0.01332 -0.05229 0.00212 0.07091 0.02339 -0.01921 -0.00703 0.00341 0.04765 0.00626 0.00225 -0.01227 -0.33232 0.33364 0.80431 1.02187 0.59325 0.17393 0.05928 -0.07089 0.02471 0.01211 0.00042 0.00421 -0.01130 -0.01515 0.00055 -0.00751 -0.02369 -0.06889 0.03813 -0.01511 -0.04398 -0.09243 -0.10882 -0.11018 0.01761 0.09667 0.06622 0.05302 0.02354 0.08995 -0.16047 -0.10194 -0.30401 0.09455 0.21506 -0.14800 -0.32295 0.08873 0.02290 0.13871 0.27322 2.04539 -0.26913 -1.69407 0.53307 1.08270 -0.68522 0.12559 -0.24819 0.26980 0.08524 -0.18632 -0.12415 0.36805 0.12440 0.16310 -0.09600 -0.41998 0.42119 -0.45407 -1.62137 -1.55799 -2.11965 -0.38925 -0.24330 -0.52927 0.30059 -0.12331 -0.14081 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.21721 0.76694 0.99577 1.30209 1.35582 0.21196 0.46880 0.51071 0.01830 0.01841 0.01962 1.21672 0.76707 1.37201 0.94041 1.33913 0.51988 0.16222 0.49691 0.01810 0.01788 0.02021 1.21446 0.76835 0.98072 1.32812 1.34818 0.20820 0.49714 0.52560 0.01750 0.01835 0.01965 1.17459 0.81401 0.72855 0.85050 0.78239 0.77445 0.96891 0.14616 0.14507 0.31312 1.17440 0.81415 0.72972 0.77164 0.74162 0.92579 0.95978 0.07030 0.21760 0.23771 0.50764 0.11696 0.50712 0.16417 0.50805 0.17320 0.1988 -1.3754 -0.1990 1.4039 -62.2816 -57.3165 -56.7224 -0.7443 -0.1083 -0.2846 -3.5081 1.4570 2.0511 -0.7443 -0.1083 -0.2846 1.6073 -17.6184 -2.3473 -1.7377 -5.2172 -0.1607 -0.7824 -7.5417 2.4270 0.1348 -1022.2884 -449.0766 -102.1582 -19.4018 8.7490 11.4762 3.2616 -10.0074 -7.1304 -262.4867 -202.1590 -100.0842 -6.0784 -1.2165 3.7055 0 0 0 0 0 0 0 0 263.73339999999996 AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/rA:8BrBrBrCCHHH/rB:;;s1s2;s3s4;s4;s5;s5;/rC:;;;;;;;; 0.000000 3.321305 0.000000 4.756643 3.684984 0.000000 2.034785 2.002093 2.930637 0.000000 2.874979 2.946250 2.024701 1.520478 0.000000 2.557815 2.540828 3.080568 1.098040 2.209653 0.000000 3.168759 3.068058 2.563790 2.191058 1.098938 3.124398 0.000000 2.951174 3.932065 2.540219 2.168491 1.100708 2.587216 1.815444 0.000000 1.3601517 0.5525054 0.3986697 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= 59 59 59 59 59 MxSgAt= 8 MxSgA2= 8. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F 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= 561 NPrTT= 2347 LenC2= 562 LenP2D= 2151. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 59 RedAO= T EigKep= 1.00D-02 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 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= 59 59 59 59 59 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -117.963324834283 -117.974551150012 -0.011226315728 -118.012813530266 -0.038262380255 -118.017980123121 -0.005166592854 -118.019448163031 -0.001468039910 -118.019526610823 -0.000078447793 -118.019529120963 -0.000002510139 -118.019529326311 -0.000000205348 -118.019529336862 -0.000000010551 -118.019529337355 -0.000000000493 -118.019529337359 -0.000000000004 -118.019529337359 0.000000000000 -118.019529337 12 9.111044106063e+01 -4.922015458881e+02 1.662854790231e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2474690. IVT= 29717 IEndB= 29717 NGot= 939524096 MDV= 937927045 LenX= 937927045 LenY= 937923123 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.82288364e-02 -5.41137830e-01 -7.82847006e-02 1 2 3 4 5 6 7 8 35 35 35 6 6 1 1 1 0.019337328 -0.010742199 0.003559997 0.001734676 0.021738797 0.004449146 -0.023537314 0.003361234 -0.006425266 -0.010994861 -0.003959116 -0.005956599 0.007915997 -0.008026255 0.008123785 -0.000787412 -0.000401431 -0.003425710 0.003452982 0.001890106 0.003276790 0.002878604 -0.003861135 -0.003602144 0.023537314 0.009228599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -118.024890294510 -118.024966571665 -0.000076277155 -118.024957924951 0.000008646714 -118.024969478091 -0.000011553141 -118.024969663052 -0.000000184961 -118.024969673817 -0.000000010765 -118.024969674377 -0.000000000560 -118.024969674419 -0.000000000042 -118.024969674423 -0.000000000005 -118.024969674423 0.000000000001 -118.024969674 10 9.089510604740e+01 -4.864099739726e+02 1.635405486367e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2474690. IVT= 29717 IEndB= 29717 NGot= 939524096 MDV= 937927045 LenX= 937927045 LenY= 937923123 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= 1770 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 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 -10.033824 -9.989115 -0.820039 -0.763608 -0.746673 -0.679498 -0.580046 -0.463948 -0.426361 -0.424378 -0.374681 -0.351741 -0.284827 -0.273532 -0.270537 -0.265960 -0.261446 -0.254600 -0.111178 -0.087173 -0.047978 0.011521 0.017103 0.024518 0.044532 0.054105 0.056649 0.063096 0.066439 0.077858 0.105870 0.145790 0.161706 0.170076 0.254611 0.281819 0.293169 0.325466 0.335509 0.363922 0.397464 0.419756 0.426458 0.435160 0.444525 0.455043 0.471415 0.489097 0.513961 0.735555 0.906873 1.007742 1.062668 1.101062 5.315350 6.393931 7.095701 22.400164 22.541372 15.961130 15.958086 0.888715 0.629755 0.557636 1.057929 1.239540 0.932852 0.915840 1.074118 0.961859 0.909408 0.705973 0.709226 0.717529 0.749858 0.731198 0.746902 1.361458 1.320483 1.331164 0.339389 0.291258 0.225757 0.428285 0.187747 0.232218 0.202070 0.392590 0.336558 1.002450 0.866983 1.176044 1.044884 1.281763 1.222708 1.313201 1.353551 1.390913 1.953463 1.202058 1.303987 1.007039 1.002065 1.070004 1.030989 1.038888 1.042814 1.098773 2.411760 3.055283 2.814612 2.630677 2.519004 2.738568 3.043472 3.231084 57.389203 57.377253 9.089510604740D+01 PT136.100S 2017-05-31T00:21:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br Br C C H H H 0.114365 0.129472 0.073743 -0.697741 -0.642700 0.375399 0.328707 0.318755 0.00000 -0.67950 -0.58005 -0.46395 -0.42636 -0.42438 -0.37468 -0.35174 -0.28483 -0.27353 -0.27054 -0.26596 -0.26145 -0.25460 -0.11118 -0.08717 -0.04798 0.01152 0.01710 0.02452 0.04453 0.05411 0.05665 0.06310 0.06644 0.07786 0.10587 0.14579 0.16171 0.17008 0.25461 0.28182 0.29317 0.32547 0.33551 0.36392 0.39746 0.41976 0.42646 0.43516 0.44452 0.45504 0.47141 0.48910 0.51396 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0.15856 -0.03953 0.06175 -0.00211 0.00114 0.01181 -0.01412 0.00052 -0.00116 -0.00661 0.08131 0.02078 0.08620 0.13450 -0.05273 -0.12449 -0.01457 0.00780 -0.00442 0.04335 0.00416 0.05365 -0.06235 -0.16075 -0.03657 0.02985 0.00463 -0.44544 -0.12113 -0.35176 -0.12118 0.31903 -0.12718 -0.57611 -0.62145 0.95422 -1.98450 1.69869 1.40298 -0.32799 -1.39685 -0.71082 -0.83309 0.47833 0.47662 0.49791 -0.60920 -0.18043 0.33627 -0.08565 0.32402 0.10568 0.06156 -0.15944 0.39733 1.31443 -1.30107 0.21925 0.16625 -0.26131 0.05199 -0.09195 -0.00050 -0.00032 0.06289 -0.01158 0.00136 -0.05706 0.17077 -0.12337 0.11134 0.07300 0.13106 -0.05101 0.04611 0.04656 0.06650 0.06519 -0.01019 0.01156 -0.01451 -0.04151 -0.03072 -0.05791 0.00172 -0.00815 -0.00430 0.00498 0.01181 -0.00036 -0.01382 0.02269 0.05069 -0.01503 0.16957 0.07818 -0.01619 0.06359 0.10517 0.05398 -0.01270 -0.08044 -0.03217 -0.00006 0.01276 0.04067 -0.02157 -0.00919 -0.01592 0.01061 0.01294 -0.32804 -0.22685 0.92488 0.51304 0.99979 0.13296 0.06539 0.02332 0.03118 -0.00468 0.00417 0.00074 -0.02466 0.01284 -0.00120 -0.00269 0.01986 -0.04613 0.04569 0.03662 0.07167 -0.03562 0.11838 0.08450 0.13133 0.10732 -0.05706 -0.01086 0.02062 -0.08263 -0.09547 -0.52660 -0.08222 -0.13347 0.20456 0.05983 0.19425 -0.00472 -0.31591 -0.01192 0.07916 0.13147 1.80459 2.09675 -0.23621 0.07867 1.27912 1.04057 0.07485 -0.53399 -0.13537 0.17397 -0.45844 0.31496 -0.24011 -0.20583 0.05899 0.13066 0.18275 -0.35203 1.35311 -2.42196 -0.82066 -1.68344 -0.03581 -0.05507 0.00761 -0.17960 0.09216 -0.00033 -0.00044 0.04583 0.03914 -0.00766 -0.07454 -0.12753 0.11367 0.06149 0.15808 0.15436 -0.05837 0.02798 0.00504 -0.02106 0.01513 -0.07532 -0.01573 -0.02120 -0.04625 0.00023 0.04297 -0.01113 -0.00670 0.02447 0.00457 0.00117 0.00393 0.01549 -0.02926 -0.04638 0.09357 -0.14875 0.07498 -0.04441 -0.06023 -0.05270 0.01369 0.03612 0.04127 -0.07195 0.00321 -0.03589 -0.01432 -0.00316 0.01365 -0.00193 -0.00640 -0.00376 -0.30350 0.37096 0.48295 0.91164 -1.00197 0.09515 -0.01176 -0.06979 0.02684 0.01005 0.00087 0.00365 -0.00937 -0.01133 0.00327 -0.00445 -0.02671 0.03936 0.01850 0.09455 0.07233 -0.05592 0.10274 0.01425 -0.01526 0.03339 -0.12383 -0.02645 -0.03023 -0.08316 0.02634 0.28903 -0.11045 -0.10075 0.36871 0.08838 0.19275 0.08021 -0.17735 -0.15471 -0.27567 1.31305 -1.37123 1.78577 -0.18579 -0.90663 0.01682 0.66070 0.43375 0.44691 -0.63939 -0.23929 -0.27035 0.51060 0.08499 -0.21277 0.07017 -0.05591 0.02827 -0.45033 -1.62271 -0.70882 -2.06310 1.54905 0.08567 -0.04876 0.22636 -0.13221 -0.10948 -0.00027 -0.00048 0.04669 0.04140 -0.01612 -0.08051 -0.10836 -0.18689 -0.07546 0.05195 -0.13213 -0.09848 -0.02725 -0.03457 -0.01359 0.05357 0.05459 0.03514 0.01031 0.04682 -0.06958 -0.00649 -0.02456 -0.00006 0.02360 0.00262 -0.00356 0.01228 -0.02828 -0.00721 0.01825 0.13732 0.06652 -0.07351 -0.00083 0.11051 -0.00983 0.00593 0.04815 0.00296 -0.06827 0.03667 -0.00616 -0.02199 0.00960 0.03957 -0.00842 -0.00157 -0.00153 -0.33639 0.35186 0.83358 -1.10124 -0.31887 0.17697 0.06256 -0.06298 0.02339 0.01272 0.00038 0.00408 -0.01093 -0.01447 -0.00302 -0.00712 -0.02664 -0.07844 -0.04380 0.02898 -0.05463 -0.09542 -0.09217 -0.09360 -0.00011 0.07319 0.08947 0.05918 0.00062 0.10655 -0.14751 -0.03891 -0.32445 0.05372 0.29557 -0.08269 -0.21766 0.07189 0.01817 0.05921 0.28210 2.07895 0.78597 -1.35576 0.62716 0.98303 -0.56806 -0.10423 0.13060 0.28647 -0.11012 -0.06717 0.21407 -0.45492 -0.05644 0.21220 -0.09109 0.44433 0.41499 -0.39860 -1.60620 -1.53514 2.07717 -0.17365 -0.25001 -0.48243 0.21524 -0.11640 -0.13837 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.21888 0.76617 0.99860 1.27984 1.35991 0.24348 0.46905 0.53197 0.01722 0.01883 0.02113 1.21787 0.76878 1.36905 0.93666 1.33603 0.52735 0.17742 0.50257 0.01768 0.01689 0.01994 1.21606 0.76872 0.96581 1.34481 1.33315 0.22217 0.52433 0.52396 0.01676 0.02088 0.02067 1.17472 0.81400 0.73427 0.84878 0.75378 0.75080 0.96048 0.15482 0.14875 0.28928 1.17448 0.81416 0.73333 0.77653 0.71518 0.92470 0.94859 0.08522 0.20365 0.22381 0.50481 0.12924 0.50458 0.17271 0.50428 0.18239 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br Br C C H H H 0.074913 0.109746 0.042696 -0.629685 -0.599642 0.365947 0.322703 0.313322 0.00000 4.71872774e-02 -4.86005796e-01 -4.67757684e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1199 -1.2353 -0.1189 1.2468 -62.9210 -57.4393 -56.7475 -0.6261 -0.1093 -0.3739 -3.8851 1.5967 2.2884 -0.6261 -0.1093 -0.3739 -0.8232 -10.5762 2.2674 -0.5191 -3.8179 0.3718 -1.7598 -4.8810 4.2825 0.3299 -1076.8226 -486.3883 -107.3217 -28.5911 5.2311 2.0184 -5.0279 -15.1378 -16.5957 -278.7696 -212.4868 -107.9648 -8.4472 -2.7270 0.6391 0 -118.0249697 1.386E-9 1.133E-4 -2.8884739,1.1870826,1.7013914,-0.4654778,-0.0812881,-0.2780128 C01 [X(C2H3Br3)] 0.0471873 -0.4860058 -0.0467758 @ -0.000189852 0.000097821 -0.000082594 0.000134579 0.000090816 0.000096129 -0.000200189 -0.000051469 -0.000060023 0.000266574 0.000139071 0.000003870 0.000063657 -0.000001269 -0.000062689 0.000037676 -0.000194522 -0.000048736 -0.000028637 -0.000112609 0.000084015 -0.000083808 0.000032162 0.000070029 263.73339999999996 AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/rA:8BrBrBrCCHHH/rB:;;s1s2;s3s4;s4;s5;s5;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000066222 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2H3Br3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 263.73339999999996 0 1 AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/rA:8BrBrBrCCHHH/rB:;;s1s2;s3s4;s4;s5;s5;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22623.inp" -scrdir="/scratch/" chk=000066222-Freq.chk nprocshared=4 mem=3GB #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 000066222 1 2 3 4 5 6 7 8 79 79 79 12 12 1 1 1 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000118 0.003962 0.001520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.472673e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 113.9493451534 59 117 59 18 18 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 8 8 8 1.00e+00 60 F 0 0 0 0 0 0 0 0 263.73339999999996 AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/rA:8BrBrBrCCHHH/rB:;;s1s2;s3s4;s4;s5;s5;/rC:;;;;;;;; 0.000000 3.321306 0.000000 4.756643 3.684984 0.000000 2.034786 2.002093 2.930637 0.000000 2.874978 2.946250 2.024701 1.520478 0.000000 2.557815 2.540829 3.080568 1.098041 2.209653 0.000000 3.168759 3.068058 2.563790 2.191058 1.098938 3.124398 0.000000 2.951174 3.932065 2.540219 2.168491 1.100707 2.587216 1.815444 0.000000 C2H3Br3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 263.73339999999996 AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/rA:8BrBrBrCCHHH/rB:;;s1s2;s3s4;s4;s5;s5;/rC:;;;;;;;; 1.3601514 0.5525054 0.3986697 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= 561 NPrTT= 2347 LenC2= 562 LenP2D= 2151. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 59 RedAO= T EigKep= 1.00D-02 NBF= 59 NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 59 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= 59 59 59 59 59 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -117.975892955426 -117.985134797359 -0.009241841934 -118.015950643333 -0.030815845973 -118.022629860355 -0.006679217022 -118.024849189487 -0.002219329132 -118.024955651313 -0.000106461826 -118.024960352856 -0.000004701543 -118.024960769494 -0.000000416638 -118.024960791350 -0.000000021856 -118.024960793100 -0.000000001750 -118.024960793105 -0.000000000005 -118.024960793104 0.000000000001 -118.024960793 12 9.089513502702e+01 -4.864100314618e+02 1.635405904882e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2474782. IVT= 29809 IEndB= 29809 NGot= 402653184 MDV= 401056041 LenX= 401056041 LenY= 401052119 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 8. Will process 9 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402653041 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2445890. 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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.73D-15 3.70D-09 XBig12= 1.82D+02 7.93D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.73D-15 3.70D-09 XBig12= 3.90D+01 1.37D+00. 24 vectors produced by pass 2 Test12= 2.73D-15 3.70D-09 XBig12= 4.13D-01 1.19D-01. 24 vectors produced by pass 3 Test12= 2.73D-15 3.70D-09 XBig12= 1.44D-04 3.07D-03. 19 vectors produced by pass 4 Test12= 2.73D-15 3.70D-09 XBig12= 2.16D-08 2.95D-05. 4 vectors produced by pass 5 Test12= 2.73D-15 3.70D-09 XBig12= 1.22D-12 1.51D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 119 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.974 -13.346 70.441 4.697 -0.092 35.007 178.852 -38.454 121.232 15.192 1.410 50.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT78.100S 2017-05-31T00:22:55.000+02:00 -10.03382 -9.98911 -0.82004 -0.76361 -0.74667 -0.67950 -0.58005 -0.46395 -0.42636 -0.42438 -0.37468 -0.35174 -0.28482 -0.27353 -0.27054 -0.26596 -0.26144 -0.25460 -0.11118 -0.08717 -0.04798 0.01152 0.01711 0.02453 0.04453 0.05411 0.05665 0.06310 0.06646 0.07786 0.10587 0.14579 0.16170 0.17008 0.25461 0.28182 0.29318 0.32547 0.33550 0.36391 0.39745 0.41975 0.42641 0.43511 0.44449 0.45500 0.47131 0.48902 0.51392 0.73555 0.90687 1.00774 1.06267 1.10107 5.31537 6.39396 7.09572 22.40017 22.54137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 Br Br Br C C H H H 0.074896 0.109747 0.042698 -0.629659 -0.599657 0.365944 0.322706 0.313325 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br Br Br C C 0.074896 0.109747 0.042698 -0.263716 0.036374 0.00000 5.59782935e-02 -4.87290406e-01 -3.30636387e-03 1.01974175e+02 -1.33460775e+01 7.04408937e+01 4.69692949e+00 -9.20125245e-02 3.50069029e+01 -8.8439 -5.3936 0.0002 0.0004 0.0004 3.1384 77.4221 127.8318 152.4844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 77.4192 127.8313 152.4841 191.5049 319.0915 528.7915 556.2264 629.9694 883.7470 1056.5969 1116.6938 1146.1525 1227.9935 1273.8377 1428.0948 3066.0718 3131.6419 3160.6159 11.6731 6.2485 9.9413 39.0399 3.5014 4.4338 7.7036 5.1063 1.4337 3.3025 1.1978 1.0677 1.1436 1.1904 1.0932 1.0569 1.0905 1.1087 0.0412 0.0602 0.1362 0.8436 0.2101 0.7305 1.4043 1.1940 0.6597 2.1722 0.8800 0.8264 1.0160 1.1381 1.3136 5.8541 6.3012 6.5255 1.1154 3.0601 2.1380 0.7216 9.8043 26.9595 133.1027 23.5313 34.2891 3.5890 5.0474 30.2232 26.1921 9.2242 11.7672 2.2601 0.2963 0.4181 35 35 35 6 6 1 1 1 -0.10 -0.03 -0.04 0.18 0.16 0.02 -0.06 -0.20 -0.05 -0.07 0.12 0.12 -0.05 0.23 0.25 -0.18 0.08 0.14 -0.16 0.51 0.20 0.10 0.20 0.54 0.00 0.07 0.05 0.12 -0.01 -0.01 -0.13 -0.05 0.05 0.02 0.04 -0.18 -0.01 -0.12 -0.35 0.16 0.13 -0.21 0.09 -0.41 -0.30 -0.03 -0.07 -0.65 0.07 0.16 -0.04 0.09 -0.18 0.01 -0.11 0.04 -0.05 -0.10 -0.17 0.16 -0.15 0.03 0.30 -0.21 -0.29 0.18 -0.26 0.30 0.25 -0.19 -0.02 0.56 0.49 -0.23 -0.03 -0.14 0.18 0.01 -0.36 0.01 -0.01 0.17 0.08 0.14 -0.08 0.21 0.05 0.36 0.04 0.12 -0.28 0.33 0.04 -0.12 0.19 0.18 -0.01 0.00 0.01 -0.02 -0.07 0.02 -0.01 -0.01 0.01 0.08 0.10 -0.24 0.09 0.32 -0.06 0.11 0.06 -0.24 0.14 0.71 -0.14 0.10 0.26 0.34 0.03 0.00 0.01 0.01 0.06 0.03 0.02 0.00 0.01 -0.17 -0.34 -0.30 -0.16 -0.08 0.00 -0.18 -0.25 -0.32 -0.01 0.42 -0.12 -0.22 -0.18 0.51 0.06 -0.02 0.01 0.01 -0.04 -0.01 0.07 -0.02 0.02 -0.48 0.33 0.02 -0.39 0.15 -0.11 -0.31 0.21 0.00 -0.30 -0.17 -0.05 -0.12 0.23 -0.38 0.02 -0.01 0.02 0.01 0.00 0.00 -0.04 0.02 -0.02 -0.31 0.17 -0.18 0.36 -0.16 0.19 -0.47 0.02 -0.14 0.45 -0.13 0.18 0.36 -0.13 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.09 0.05 -0.01 -0.15 -0.08 0.20 0.25 0.01 -0.32 0.50 -0.19 0.31 -0.22 0.57 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.19 0.19 -0.19 -0.19 -0.14 0.21 0.18 0.49 -0.23 0.28 -0.23 0.22 -0.50 -0.16 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.04 -0.09 -0.03 -0.01 0.04 -0.31 -0.42 -0.01 -0.68 -0.16 0.11 0.45 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 -0.02 -0.01 0.03 0.79 -0.58 -0.07 0.10 -0.03 0.03 0.11 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.08 -0.02 -0.03 -0.11 -0.37 0.06 -0.34 0.16 -0.05 -0.83 -0.11 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.06 0.03 -0.07 -0.03 -0.05 -0.46 -0.54 0.15 0.62 0.09 -0.12 0.12 -0.06 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.06 0.06 -0.04 0.00 0.01 0.04 0.70 -0.12 0.05 0.09 -0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.04 0.00 0.00 -0.01 0.03 0.15 0.60 0.07 -0.77 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.08 0.00 -0.02 -0.02 -0.13 -0.08 -0.95 0.02 0.04 0.20 -0.02 0.18 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.06 0.07 -0.03 -0.02 -0.27 -0.05 -0.16 -0.74 0.05 -0.57 -0.09 298.150 1.00000 1 2 3 4 5 6 7 8 35 35 35 6 6 1 1 1 78.91834 78.91834 78.91834 12.00000 12.00000 1.00783 1.00783 1.00783 263.77848 1326.86787 3266.46788 4526.90878 0.99999 0.00454 -0.00252 -0.00455 0.99997 -0.00657 0.00249 0.00658 0.99998 asymmetric 1 0.06528 0.02652 0.01913 1.36015 0.55251 0.39867 120073.8 111.39 183.92 219.39 275.53 459.10 760.81 800.28 906.38 1271.51 1520.21 1606.67 1649.06 1766.81 1832.77 2054.71 4411.39 4505.73 4547.42 0.045734 0.052336 0.053281 0.010993 -117.979227 -117.972624 -117.971680 -118.013968 32.842 20.317 89.002 0.000 0.000 0.000 0.889 2.981 42.609 0.889 2.981 31.351 31.064 14.355 15.041 1 0.599 1.964 3.955 2 0.611 1.925 2.978 3 0.619 1.900 2.641 4 0.634 1.852 2.213 5 0.705 1.637 1.315 6 0.884 1.186 0.590 7 0.912 1.126 0.531 0.878133e-05 -5.056440 -11.642883 0.953996e+16 15.979547 36.794266 0.328886e-19 -19.482955 -44.861161 1 0.266116e+01 0.425070 0.978761 2 0.159566e+01 0.202940 0.467288 3 0.132881e+01 0.123463 0.284285 4 0.104452e+01 0.018916 0.043556 5 0.589437e+00 -0.229562 -0.528587 6 0.302783e+00 -0.518869 -1.194740 7 0.280449e+00 -0.552146 -1.271363 0.357299e+02 1.553032 3.575988 1 0.320772e+01 0.506197 1.165561 2 0.217216e+01 0.336893 0.775724 3 0.191977e+01 0.283249 0.652204 4 0.165802e+01 0.219591 0.505626 5 0.127294e+01 0.104808 0.241329 6 0.108453e+01 0.035242 0.081148 7 0.107328e+01 0.030714 0.070721 0.100000e+01 0.000000 0.000000 0.168389e+09 8.226314 18.941789 0.158562e+07 6.200200 14.276489 000066222 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1423 -1.2386 -0.0084 1.2467 -62.9012 -57.1657 -56.6889 -0.7211 0.1793 -0.3137 -3.9826 1.7529 2.2297 -0.7211 0.1793 -0.3137 5.8293 15.7267 -1.1740 1.8676 5.4814 -1.2614 0.3019 2.8208 2.6520 0.0477 -1072.7540 -487.4733 -103.9617 -32.8915 23.5469 -5.3523 8.4516 3.4648 3.6220 -281.0990 -212.9518 -109.0554 -0.8379 2.8466 -1.7372 (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 -118.0249608 1.728E-9 1.181E-4 0.0457337 0.0523365 C01 [X(C2H3Br3)] 0.0471561 -0.4859925 -0.0467339 -0.7488177 0.2977471 0.017292 0.2254238 -0.2949225 0.0046931 0.0047547 0.0539529 -0.0611258 -0.0870658 0.0313526 0.0267565 0.0331196 -0.6727913 -0.06323 0.0341876 -0.1486922 -0.0665435 -0.6330495 -0.0053143 -0.0166856 0.0314493 -0.0737911 0.0190703 -0.0595157 0.0123227 -0.1070939 0.8336266 -0.4207925 -0.0129145 -0.1993381 1.1995623 0.1463382 -0.0564096 0.125791 0.063638 0.7459224 0.0001717 0.1531426 -0.1501227 -0.1702247 -0.0296081 0.0655946 -0.0444223 0.0642184 -0.0317531 0.0572136 -0.0553845 0.0116679 -0.0776373 -0.0430142 0.0240262 -0.0118242 0.0106041 -0.0207098 0.0186071 -0.0878342 0.0289643 0.1193957 -0.0083893 -0.0085289 0.0040909 -0.0106872 -0.0581531 0.0210148 -0.0243724 0.0188358 -0.0295912 -0.02586 -0.004109 0.0087811 0.1069899 101.0613703|-14.4881445|70.7589613|5.7174421|2.608734|35.6016397 0.11228530 -0.03854948 0.03963720 0.01829295 -0.00786160 0.02011278 -0.00543202 0.01690707 0.00308000 0.02523815 0.01228079 -0.01843496 -0.00144238 0.00035855 0.13802055 0.00183862 -0.00063894 0.00305574 -0.00039958 0.03675206 0.03023116 -0.00318103 -0.00265685 0.00192645 -0.00150804 -0.00213436 -0.00062553 0.13172978 -0.00113115 0.00126694 -0.00015558 -0.00365609 -0.00080934 -0.00040130 -0.03069237 0.02833288 0.00201214 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-0.00831750 0.07440424 0.06684167 0.00019177 -0.00009114 0.00009951 -0.00012743 -0.00010353 -0.00008704 0.00021657 0.00004440 0.00004533 -0.00026982 -0.00014817 -0.00001167 -0.00005615 -0.00000562 0.00003520 -0.00003421 0.00019313 0.00010752 0.00000059 0.00013277 -0.00013020 0.00007868 -0.00002184 -0.00005865 -0.000191772 0.000091137 -0.000099512 0.000127427 0.000103531 0.000087041 -0.000216574 -0.000044401 -0.000045326 0.000269822 0.000148174 0.000011667 0.000056147 0.000005617 -0.000035201 0.000034215 -0.000193133 -0.000107520 -0.000000588 -0.000132769 0.000130200 -0.000078675 0.000021845 0.000058652 263.73339999999996 AuxInfo=1/0/N:5,4,3,1,2/E:(4,5)/rA:8BrBrBrCCHHH/rB:;;s1s2;s3s4;s4;s5;s5;/rC:;;;;;;;;