Gaussian 09 GINC-KIMIK2024 CBGUSER 000006332 EM64L-G09RevD.01 14-Apr-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 103.9254 0 1 AuxInfo=1/0/N:3,2,1/rA:8BrCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19406.inp" -scrdir="/scratch/" chk=000006332.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 000006332 1 2 3 4 5 6 7 8 79 12 12 1 1 1 1 1 78.9183361 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 1 2 2 2 3 3 3 2 3 4 5 6 7 8 1.9445 1.5108 1.0929 1.0929 1.0945 1.0953 1.0953 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 3 3 4 2 2 2 6 6 7 2 2 2 2 2 2 3 3 3 3 3 3 3 4 5 4 5 5 6 7 8 7 8 8 109.8903 106.9193 106.9193 111.6437 111.6437 109.6058 110.2394 111.3478 111.352 107.9828 107.978 107.8023 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 4 4 4 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 7 8 6 7 8 6 7 8 180.0 -60.172 60.1753 61.541 -178.631 -58.2836 -61.541 58.2869 178.6343 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= 378 NPrTT= 1716 LenC2= 379 LenP2D= 1556. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 41 RedAO= T EigKep= 8.89D-03 NBF= 41 NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 41 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00623 0.03922 0.05632 0.05720 0.05894 0.14150 0.16000 0.16000 0.16034 0.16533 0.19791 0.22475 0.32647 0.34208 0.34268 0.34388 0.34478 0.35369 RFO step: Lambda=-1.13580934D-06. 1 2 3 0.00102334 0.00000115 0.00000000 0.00000379 0.00000361 0.00000361 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 3.85248 2.88498 2.07996 2.07996 2.09478 2.08448 2.08448 1.93757 1.82212 1.82213 1.97261 1.97261 1.92507 1.90409 1.94391 1.94391 1.88896 1.88896 1.89243 -3.14159 -1.05753 1.05753 1.10101 -3.09812 -0.98306 -1.10100 0.98306 3.09813 0.00044 0.00003 -0.00014 -0.00014 -0.00010 -0.00007 -0.00007 -0.00006 -0.00003 -0.00003 0.00009 0.00009 -0.00007 0.00025 0.00010 0.00010 -0.00018 -0.00018 -0.00010 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00003 0.00155 -0.00094 -0.00031 -0.00031 -0.00003 -0.00026 -0.00026 -0.00053 -0.00100 -0.00100 0.00063 0.00064 0.00100 -0.00017 -0.00022 -0.00022 0.00011 0.00011 0.00042 0.00000 -0.00012 0.00012 0.00120 0.00108 0.00132 -0.00120 -0.00132 -0.00108 0.00222 0.00060 -0.00020 -0.00020 -0.00022 -0.00002 -0.00002 -0.00036 -0.00048 -0.00048 0.00071 0.00071 -0.00030 0.00145 0.00085 0.00085 -0.00124 -0.00124 -0.00081 0.00000 -0.00007 0.00007 0.00038 0.00031 0.00045 -0.00039 -0.00046 -0.00031 0.00377 -0.00034 -0.00051 -0.00051 -0.00024 -0.00029 -0.00029 -0.00088 -0.00147 -0.00147 0.00134 0.00133 0.00068 0.00128 0.00063 0.00063 -0.00113 -0.00113 -0.00039 0.00000 -0.00019 0.00019 0.00159 0.00140 0.00177 -0.00159 -0.00178 -0.00140 3.85625 2.88463 2.07946 2.07946 2.09454 2.08419 2.08419 1.93669 1.82066 1.82066 1.97395 1.97395 1.92575 1.90537 1.94453 1.94453 1.88783 1.88783 1.89205 -3.14159 -1.05772 1.05772 1.10259 -3.09672 -0.98128 -1.10259 0.98129 3.09672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000444 0.000125 0.003205 0.001023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.669937e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 2 2 3 3 3 2 3 4 5 6 7 8 2.0386 1.5267 1.1007 1.1007 1.1085 1.1031 1.1031 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 2 2 2 3 3 3 3 3 3 3 4 5 4 5 5 6 7 8 7 8 8 111.0144 104.4001 104.4001 113.0222 113.0223 110.2984 109.0962 111.3777 111.3777 108.2296 108.2297 108.4284 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 1 1 1 4 4 4 5 5 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 7 8 6 7 8 6 7 -179.9998 -60.5919 60.5922 63.083 -177.5091 -56.3251 -63.0824 56.3255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 103.9254 AuxInfo=1/0/N:3,2,1/rA:8BrCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;/rC:;;;;;;;; 0.000000 1.944509 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0.00002 0.28900 -1.28118 -0.10431 1.53470 0.00113 0.00011 0.23694 0.10201 0.00024 0.99952 -0.00003 -1.17790 0.51606 -0.35409 -0.00001 -0.62502 -0.18198 0.19798 -0.46412 -0.00056 0.99512 0.00052 0.89480 -0.73223 -0.05234 0.08064 -0.00221 0.00102 0.01280 -0.00010 -0.01452 0.00001 0.07295 0.07813 0.00002 0.06805 0.06280 0.00000 0.01418 0.04010 0.00000 0.25524 1.10983 0.72609 1.28760 0.00072 -0.00012 -1.24286 0.96114 0.00017 0.62799 0.00001 -0.94853 -0.61651 1.05066 0.00012 -0.17176 0.14159 -0.14600 0.10115 -0.00065 1.06502 0.00050 -1.14859 0.03011 0.05563 -0.08826 0.00000 0.00000 0.00000 0.00000 0.00000 0.05242 0.00000 -0.00001 0.16661 -0.00004 0.00000 -0.06931 0.00000 0.00000 0.02017 0.00002 0.00009 0.00021 -0.00109 2.19718 -1.41197 0.00057 -0.00006 1.32691 -0.00009 -1.02178 0.00021 -0.00001 -0.00008 0.41876 0.00003 -0.00007 -0.00004 0.00009 1.05232 0.00024 0.86128 0.00004 0.00000 -0.00001 -0.00001 -0.00049 -0.00029 0.06183 -0.05203 0.13826 -0.17262 -0.07220 0.06515 0.14357 0.08937 0.04286 0.09235 -0.01892 -0.01690 -0.02023 -0.01593 -0.01826 -0.04030 -0.03389 0.08349 0.11050 -0.10492 -0.03143 0.02800 0.07522 0.09218 0.01310 -0.05963 0.00815 0.00155 0.02190 -0.36408 -0.20280 0.65285 -0.56985 0.10755 0.90880 0.71032 0.13108 0.02774 -0.00436 0.00403 0.00072 -0.01754 -0.00714 0.03062 -0.06986 -0.05418 0.03727 0.10277 0.10310 0.05494 0.14987 -0.05764 -0.18480 -0.29405 -0.32061 -0.25995 -1.15510 -0.65150 0.01172 1.92674 -1.19228 0.17002 0.28978 0.26266 1.01229 0.19840 -0.40913 0.30927 -0.21493 0.13141 -0.39405 1.22221 -1.51468 1.34872 0.02835 -1.69980 -0.61082 -0.16013 -0.16018 0.08163 -0.00049 -0.00029 0.06183 -0.05203 0.13826 0.17260 -0.07225 0.06518 -0.14351 0.08943 0.04285 -0.09235 -0.01892 -0.01690 0.02023 -0.01593 -0.01828 -0.04030 -0.03377 -0.08350 -0.11055 -0.10490 -0.03143 -0.02798 0.07523 -0.09217 0.01311 -0.05963 0.00814 -0.00155 0.02189 -0.36411 -0.20282 0.65287 0.56954 0.10917 -0.90874 0.71036 0.13108 0.02774 -0.00436 0.00403 0.00072 -0.01754 -0.00714 0.03062 0.06985 -0.05420 0.03729 -0.10271 0.10314 0.05492 -0.14988 -0.05764 -0.18479 0.29406 -0.32060 -0.26001 -1.15497 -0.65120 -0.01197 -1.92739 -1.19148 0.17004 -0.28974 0.26279 -1.01221 0.19854 -0.40909 0.30912 0.21500 0.13143 -0.39411 1.22215 -1.51478 -1.34850 0.02492 1.69988 -0.61094 -0.16012 -0.16019 0.08162 -0.00028 -0.00051 0.03331 -0.09422 -0.09679 -0.00002 -0.20049 0.01485 -0.00003 -0.20233 0.05140 0.00000 0.06599 -0.00916 0.00000 -0.03583 -0.04561 -0.01488 0.12575 0.00007 0.00000 -0.03793 -0.00367 0.00002 0.14584 0.00001 -0.04056 -0.02068 -0.04596 0.00000 0.00867 -0.31268 0.22730 0.54419 0.00075 -1.22174 -0.00062 -0.55652 0.15905 0.02335 0.01190 0.00048 0.00414 -0.00510 -0.01136 -0.03413 -0.00001 -0.11984 0.00207 -0.00002 -0.15241 0.10351 0.00000 0.10361 -0.06572 0.00001 -0.11065 -0.16166 -0.65667 2.42201 0.00154 0.00011 -0.05752 0.19071 0.00015 0.81561 0.00004 -0.18649 0.38532 -0.18486 0.00000 -0.47062 -0.67628 -1.21825 -1.23020 -0.00126 2.16172 0.00114 0.02892 -0.77710 -0.11443 -0.13110 -0.00031 -0.00050 0.03598 -0.08476 -0.10701 0.11305 0.06129 0.11138 0.20969 0.09670 -0.00672 0.01820 -0.03232 0.01640 0.00968 0.00114 0.01517 -0.03104 -0.02610 -0.14941 -0.03577 0.10146 -0.05104 -0.05886 -0.02156 -0.02271 -0.00505 0.01347 -0.04395 -0.02402 -0.02628 -0.30739 0.25066 0.39245 0.89673 0.61156 0.56702 -0.67539 0.06059 0.02587 0.01145 0.00061 0.00404 -0.00081 -0.00515 -0.02595 0.06206 0.02109 0.08642 0.14621 0.07777 -0.01044 0.06202 -0.05864 0.18014 0.06408 -0.22838 0.01333 -1.03122 -0.23256 -1.80250 0.47685 1.40460 0.19902 -0.05574 -0.29618 0.21112 0.19717 0.18357 -0.68252 -0.17480 0.13418 -0.72144 -1.36831 -0.73756 -1.69885 -1.20598 -0.86261 0.48957 0.01305 -0.12365 -0.12738 -0.00031 -0.00050 0.03597 -0.08477 -0.10702 -0.11304 0.06129 0.11142 -0.20963 0.09680 -0.00673 -0.01820 -0.03232 0.01640 -0.00969 0.00114 0.01520 -0.03102 -0.02628 0.14936 0.03581 0.10148 -0.05104 0.05885 -0.02158 0.02272 -0.00504 0.01348 -0.04397 0.02401 -0.02628 -0.30739 0.25062 0.39228 -0.89753 0.61095 -0.56644 -0.67549 0.06058 0.02587 0.01145 0.00061 0.00404 -0.00081 -0.00514 -0.02595 -0.06206 0.02109 0.08645 -0.14616 0.07785 -0.01044 -0.06202 -0.05864 0.18014 -0.06409 -0.22836 0.01351 -1.03092 -0.23444 1.80216 -0.47649 1.40525 0.19894 0.05566 -0.29604 -0.21125 0.19727 0.18354 -0.68256 0.17465 0.13422 -0.72150 -1.36831 -0.73726 1.70049 -1.20464 0.86163 0.48972 0.01306 -0.12366 -0.12739 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.21155 0.76625 1.04040 1.26631 1.36291 0.24949 0.47152 0.56094 0.02775 0.02164 0.02588 1.17437 0.81425 0.72900 0.77398 0.75819 0.89612 0.97552 0.08241 0.15225 0.28935 1.17421 0.81440 0.72880 0.65796 0.88521 0.90151 0.94280 0.14299 0.16579 0.21472 0.51450 0.20497 0.51450 0.20497 0.51285 0.26015 0.51154 0.24327 0.51154 0.24326 -2.1475 -0.8170 0.0000 2.2977 -30.1929 -28.2502 -28.8693 0.5162 0.0002 0.0000 -1.0887 0.8539 0.2349 0.5162 0.0002 0.0000 -36.1461 -7.6977 0.0000 -12.1581 0.1302 -0.0004 -13.2333 -2.8848 0.0000 0.0001 -326.9125 -82.2562 -50.3338 4.0712 0.0007 -6.1273 -0.0001 0.0000 0.0000 -69.4789 -67.8106 -19.3465 -0.0003 0.0001 -3.1756 0 0 0 0 0 0 0 0 103.9254 AuxInfo=1/0/N:3,2,1/rA:8BrCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;/rC:;;;;;;;; 0.000000 2.038645 0.000000 2.952788 1.526664 0.000000 2.546293 1.100669 2.203748 0.000000 2.546294 1.100669 2.203750 1.806513 0.000000 3.946168 2.160278 1.108509 2.558139 2.558137 0.000000 3.135538 2.185206 1.103058 3.118680 2.548177 1.791799 0.000000 3.135541 2.185206 1.103058 2.548173 3.118681 1.791801 1.789621 0.000000 29.1944612 3.5735314 3.3201261 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= 41 41 41 41 41 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 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= 378 NPrTT= 1716 LenC2= 379 LenP2D= 1554. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 41 RedAO= T EigKep= 9.66D-03 NBF= 41 NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 41 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= 41 41 41 41 41 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -92.3847584513749 -92.4069078589891 -0.022149407614 -92.4702053214628 -0.063297462474 -92.4705819476449 -0.000376626182 -92.4711885955626 -0.000606647918 -92.4711922470473 -0.000003651485 -92.4711923053641 -0.000000058317 -92.4711923146047 -0.000000009241 -92.4711923146792 -0.000000000074 -92.4711923146808 -0.000000000002 -92.4711923147 10 8.326587334016e+01 -3.339872016323e+02 9.576721085323e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1256102. IVT= 24101 IEndB= 24101 NGot= 939524096 MDV= 939128905 LenX= 939128905 LenY= 939126783 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= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.44888320e-01 -3.21447071e-01 -5.32204398e-06 1 2 3 4 5 6 7 8 35 6 6 1 1 1 1 1 0.026550978 0.010249935 -0.000000093 -0.016446318 -0.009977168 -0.000004194 -0.004543335 0.005107423 0.000002874 0.000895042 -0.003782520 -0.003958568 0.000894358 -0.003781621 0.003958696 -0.007539245 -0.004079176 0.000004508 0.000089573 0.003131000 0.004470051 0.000098946 0.003132128 -0.004473275 0.026550978 0.007695837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -92.4741929407984 -92.4742126568881 -0.000019716090 -92.4742124395663 0.000000217322 -92.4742136411979 -0.000001201632 -92.4742136548147 -0.000000013617 -92.4742136571828 -0.000000002368 -92.4742136575189 -0.000000000336 -92.4742136575223 -0.000000000003 -92.4742136575226 0.000000000000 -92.4742136575 9 8.310032921678e+01 -3.311432025673e+02 9.445491421319e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1256102. IVT= 24101 IEndB= 24101 NGot= 939524096 MDV= 939128905 LenX= 939128905 LenY= 939126783 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= 861 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 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 -9.956592 -9.906452 -0.752020 -0.676366 -0.564166 -0.425585 -0.398643 -0.364358 -0.331641 -0.315290 -0.238965 -0.237880 -0.053550 0.040820 0.044391 0.048676 0.109422 0.131334 0.152544 0.163287 0.173435 0.188419 0.254029 0.266534 0.283333 0.291405 0.302497 0.402401 0.447888 0.464694 0.476332 0.779524 0.888297 0.967170 1.056687 1.059523 1.072201 1.176348 5.955166 22.470655 22.602902 15.959782 15.957372 0.854717 1.087153 1.281500 0.902791 0.913038 1.152192 1.029163 0.957134 0.737030 0.718292 1.265474 0.327244 0.246627 0.517647 0.886177 0.796013 0.895597 0.915521 0.972068 1.101301 1.275225 1.424548 1.111244 1.138183 1.531857 2.010901 1.699894 1.018993 1.034805 2.193182 3.111581 3.011625 2.456706 2.555457 2.660286 2.456723 2.924571 57.400352 57.379105 8.310032921678D+01 PT80.300S 2017-04-14T12:52:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br C C H H H H H -0.004635 -0.645438 -0.628385 0.280530 0.280530 0.227006 0.245193 0.245199 0.00000 -0.42558 -0.39864 -0.36436 -0.33164 -0.31529 -0.23896 -0.23788 -0.05355 0.04082 0.04439 0.04868 0.10942 0.13133 0.15254 0.16329 0.17343 0.18842 0.25403 0.26653 0.28333 0.29141 0.30250 0.40240 0.44789 0.46469 0.47633 0.77952 0.88830 0.96717 1.05669 1.05952 1.07220 1.17635 5.95517 22.47066 22.60290 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 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 -9.95659 -9.90645 -0.75202 -0.67637 -0.56417 -0.42558 -0.39864 -0.36436 -0.33164 -0.31529 -0.23896 -0.23788 -0.05355 0.04082 0.04439 0.04868 0.10942 0.13133 0.15254 0.16329 0.17343 0.18842 0.25403 0.26653 0.28333 0.29141 0.30250 0.40240 0.44789 0.46469 0.47633 0.77952 0.88830 0.96717 1.05669 1.05952 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-0.04439 -0.02064 -0.02021 -0.31006 0.23452 0.37559 -0.91500 0.62078 -0.53355 -0.67318 0.04491 0.02486 0.01126 0.00058 0.00389 0.00113 -0.00533 -0.02735 0.06304 0.03292 0.08932 0.14687 0.06900 -0.00826 0.05674 -0.05619 0.16907 0.08126 -0.26801 0.04553 -0.99193 -0.36211 -1.57282 0.98985 1.33966 0.18063 -0.09585 -0.31442 0.23646 0.06234 0.32239 -0.57123 -0.16445 0.20054 -0.59369 -1.39371 -0.67966 1.70503 -1.22990 0.80630 0.45994 0.01147 -0.11631 -0.12677 -0.00030 -0.00047 0.03946 -0.08135 -0.10717 -0.11656 0.07098 0.11498 -0.20748 0.08447 -0.00434 -0.01522 -0.03410 0.01593 -0.01119 -0.00441 0.01592 -0.03297 -0.02871 0.15303 -0.00771 0.10309 -0.04756 0.05829 -0.02129 0.02467 -0.01104 0.02297 -0.04439 0.02064 -0.02021 -0.31006 0.23452 0.37560 0.91500 0.62074 0.53359 -0.67318 0.04491 0.02486 0.01126 0.00058 0.00389 0.00113 -0.00533 -0.02735 -0.06304 0.03292 0.08932 -0.14687 0.06900 -0.00825 -0.05674 -0.05619 0.16907 -0.08127 -0.26801 0.04553 -0.99194 -0.36211 1.57280 -0.98984 1.33967 0.18063 0.09585 -0.31443 -0.23646 0.06233 0.32239 -0.57123 0.16445 0.20055 -0.59369 -1.39371 -0.67967 -1.70503 -1.22983 -0.80639 0.45995 0.01148 -0.11630 -0.12677 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 H 1S 2S 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 H 1S|2S|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S 1.21354 0.76630 1.01990 1.27375 1.35818 0.26552 0.49822 0.57452 0.02633 0.02377 0.02849 1.17448 0.81425 0.73265 0.77731 0.72385 0.88030 0.96981 0.10484 0.15911 0.26333 1.17425 0.81442 0.72838 0.66943 0.87410 0.89681 0.94075 0.13634 0.16275 0.21982 0.51110 0.21300 0.51110 0.21300 0.50627 0.26975 0.50812 0.24702 0.50812 0.24702 Mulliken charges: 1 1 2 3 4 5 6 7 8 Br C C H H H H H -0.048514 -0.599941 -0.617048 0.275897 0.275897 0.223986 0.244861 0.244861 0.00000 -9.52152633e-01 -3.32666786e-01 6.83450729e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4201 -0.8456 0.0000 2.5636 -30.3869 -28.3133 -28.9639 0.4435 0.0000 0.0000 -1.1656 0.9081 0.2575 0.4435 0.0000 0.0000 -40.2939 -7.3110 0.0007 -13.6592 0.3433 0.0002 -14.6543 -2.7279 0.0002 0.0000 -354.7702 -83.0625 -51.0016 4.7909 0.0010 -6.2047 0.0001 0.0013 0.0001 -75.1303 -73.2184 -19.4088 -0.0001 0.0004 -3.2532 0 -92.4742137 6.574E-10 1.874E-4 -0.8665655,0.6751153,0.1914502,0.3297579,0.0000121,-0.0000007 C01 [X(C2H5Br1)] -0.9521526 -0.3326668 0.0000068 @ 0.000395122 0.000218098 0.000000003 -0.000532008 -0.000351561 -0.000000006 0.000230751 -0.000192235 0.000000055 0.000085447 0.000066852 0.000122277 0.000085424 0.000066978 -0.000122303 -0.000010281 0.000210929 -0.000000126 -0.000127158 -0.000009494 -0.000075799 -0.000127298 -0.000009567 0.000075900 103.9254 AuxInfo=1/0/N:3,2,1/rA:8BrCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;/rC:;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000006332 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 18 C1[X(C2H5Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 103.9254 0 1 AuxInfo=1/0/N:3,2,1/rA:8BrCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;/rC:;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21421.inp" -scrdir="/scratch/" chk=000006332-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 000006332 1 2 3 4 5 6 7 8 79 12 12 1 1 1 1 1 78.9183361 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000560 0.000191 0.003922 0.001315 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.016636e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 61.1137485889 41 87 41 12 12 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 0 103.9254 AuxInfo=1/0/N:3,2,1/rA:8BrCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;/rC:;;;;;;;; 0.000000 2.038645 0.000000 2.952788 1.526665 0.000000 2.546293 1.100669 2.203749 0.000000 2.546293 1.100669 2.203750 1.806512 0.000000 3.946167 2.160278 1.108509 2.558139 2.558136 0.000000 3.135538 2.185206 1.103058 3.118680 2.548177 1.791799 0.000000 3.135541 2.185206 1.103058 2.548173 3.118681 1.791800 1.789621 0.000000 C2H5Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 103.9254 AuxInfo=1/0/N:3,2,1/rA:8BrCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;/rC:;;;;;;;; 29.1944542 3.5735321 3.3201266 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= 378 NPrTT= 1716 LenC2= 379 LenP2D= 1554. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 41 RedAO= T EigKep= 9.66D-03 NBF= 41 NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 41 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= 41 41 41 41 41 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -92.3966594924942 -92.4144641267578 -0.017804634264 -92.4726553696414 -0.058191242884 -92.4733610140212 -0.000705644380 -92.4741896235010 -0.000828609480 -92.4741934641774 -0.000003840676 -92.4741934862320 -0.000000022055 -92.4741934872760 -0.000000001044 -92.4741934873897 -0.000000000114 -92.4741934873923 -0.000000000003 -92.4741934874 10 8.310036916627e+01 -3.311432464966e+02 9.445493525403e+01 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1256416. IVT= 24415 IEndB= 24415 NGot= 2818572288 MDV= 2818176783 LenX= 2818176783 LenY= 2818174661 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= 861 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= 2818572163 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1232793. 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= 861 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= 1.29D-15 3.70D-09 XBig12= 6.73D+01 6.67D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.29D-15 3.70D-09 XBig12= 1.01D+01 1.33D+00. 24 vectors produced by pass 2 Test12= 1.29D-15 3.70D-09 XBig12= 6.81D-02 9.46D-02. 23 vectors produced by pass 3 Test12= 1.29D-15 3.70D-09 XBig12= 1.11D-05 1.14D-03. 8 vectors produced by pass 4 Test12= 1.29D-15 3.70D-09 XBig12= 9.08D-10 8.85D-06. 1 vectors produced by pass 5 Test12= 1.29D-15 3.70D-09 XBig12= 1.50D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 104 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 34.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 53.031 6.388 27.565 0.000 0.000 23.195 86.000 16.780 40.258 0.000 0.000 33.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT46.600S 2017-04-14T12:52:51.000+02:00 -9.95659 -9.90645 -0.75202 -0.67636 -0.56417 -0.42558 -0.39864 -0.36436 -0.33164 -0.31529 -0.23896 -0.23788 -0.05355 0.04084 0.04439 0.04867 0.10943 0.13133 0.15254 0.16329 0.17344 0.18842 0.25403 0.26653 0.28333 0.29141 0.30250 0.40241 0.44790 0.46469 0.47637 0.77954 0.88830 0.96717 1.05669 1.05952 1.07220 1.17635 5.95516 22.47066 22.60291 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 Br C C H H H H H -0.048520 -0.599910 -0.617030 0.275887 0.275887 0.223979 0.244854 0.244854 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 Br C C -0.048520 -0.048136 0.096657 0.00000 9.70682255e-01 2.73950892e-01 6.62375592e-06 5.30308619e+01 6.38775078e+00 2.75653339e+01 2.07494467e-04 4.60515034e-05 2.31948445e+01 -42.2948 -13.1014 -12.4611 -0.0003 -0.0002 0.0003 254.4326 271.0427 523.6554 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 254.3980 271.0426 523.6553 768.6313 973.7006 1009.6066 1070.4621 1233.2574 1255.6114 1393.6323 1453.3503 1457.9326 1479.3990 2978.5911 3053.6580 3076.4586 3101.1015 3142.4107 1.0752 3.2916 4.2293 1.1126 1.5982 1.1571 2.5115 1.2668 1.2091 1.2039 1.1023 1.0392 1.0484 1.0393 1.0605 1.0901 1.1023 1.1105 0.0410 0.1425 0.6833 0.3873 0.8928 0.6949 1.6956 1.1352 1.1231 1.3777 1.3719 1.3015 1.3519 5.4327 5.8262 6.0789 6.2454 6.4608 0.0730 3.5174 17.9803 12.9154 34.4330 0.0140 0.4337 2.6974 53.6593 16.7984 3.0985 15.0353 8.5983 19.2035 10.4987 31.3427 9.5749 23.5633 35 6 6 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 0.01 0.01 -0.04 -0.10 -0.01 0.04 -0.10 0.00 0.00 0.61 -0.39 -0.29 -0.24 0.39 0.29 -0.24 0.08 -0.02 0.00 -0.10 0.17 0.00 -0.34 -0.04 0.00 -0.04 0.16 0.00 -0.04 0.16 0.00 -0.20 -0.36 0.00 -0.55 -0.02 -0.01 -0.55 -0.02 0.01 0.07 0.04 0.00 -0.39 -0.30 0.00 -0.06 0.03 0.00 -0.27 -0.24 0.04 -0.27 -0.24 -0.04 -0.28 0.52 0.00 0.26 -0.01 0.01 0.26 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 -0.03 0.01 0.50 0.26 -0.01 -0.50 0.26 0.00 0.00 0.15 -0.23 0.30 0.17 0.23 -0.30 0.17 0.00 -0.01 0.00 0.14 -0.04 0.00 -0.18 0.02 0.00 0.35 -0.08 -0.02 0.35 -0.08 0.02 -0.42 0.61 0.00 0.24 0.06 0.05 0.24 0.06 -0.05 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.07 0.57 0.18 0.05 -0.57 -0.18 0.05 0.00 0.00 -0.20 0.18 -0.25 -0.10 -0.18 0.25 -0.10 0.00 0.00 0.00 -0.14 0.23 0.00 0.06 -0.24 0.00 0.10 0.24 0.00 0.10 0.24 0.00 -0.17 0.33 0.00 0.49 -0.23 0.05 0.49 -0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.12 0.51 -0.25 -0.06 -0.51 0.25 -0.06 0.00 0.00 0.19 -0.19 0.31 0.09 0.19 -0.31 0.09 0.00 0.00 0.00 0.12 0.01 0.00 -0.04 -0.05 0.00 -0.67 -0.01 -0.04 -0.67 -0.01 0.04 -0.12 0.14 0.00 0.13 0.01 0.05 0.13 0.01 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 0.10 -0.09 0.00 0.00 0.06 0.04 0.00 0.06 -0.04 -0.22 0.57 0.00 -0.48 0.22 0.14 -0.48 0.22 -0.14 0.00 0.00 0.00 0.02 -0.09 0.00 -0.02 0.01 0.00 -0.02 0.56 0.42 -0.02 0.56 -0.42 -0.01 -0.03 0.00 0.04 -0.03 -0.02 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.01 0.04 0.01 0.01 -0.04 0.01 0.00 0.00 0.70 0.50 0.04 0.05 -0.50 -0.04 0.05 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.03 -0.05 0.00 0.04 0.00 0.01 0.04 0.00 -0.01 0.11 -0.30 0.00 0.17 0.51 0.40 0.17 0.51 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 0.00 -0.01 0.03 0.00 -0.01 -0.03 0.70 0.33 0.00 -0.05 -0.25 0.36 -0.05 -0.25 -0.36 0.00 0.00 0.00 0.00 0.06 0.00 -0.01 -0.02 0.00 -0.02 -0.36 0.56 -0.02 -0.36 -0.56 0.15 0.07 0.00 0.01 0.10 -0.16 0.01 0.10 0.16 0.00 0.00 0.00 0.00 0.02 0.00 0.05 0.07 0.00 0.00 -0.12 0.19 0.00 -0.12 -0.19 -0.54 -0.23 0.00 -0.03 -0.29 0.43 -0.03 -0.29 -0.43 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.09 -0.01 -0.14 0.20 0.01 0.14 0.20 0.00 0.00 0.02 0.06 0.39 -0.53 -0.06 -0.39 -0.53 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.03 0.01 0.38 -0.54 -0.01 -0.38 -0.54 0.00 0.00 0.01 0.02 0.15 -0.20 -0.02 -0.15 -0.20 298.150 1.00000 1 2 3 4 5 6 7 8 35 6 6 1 1 1 1 1 78.91834 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 107.95746 61.81795 505.03008 543.57601 0.99993 -0.0118 -1.0E-5 0.0118 0.99993 0.0 1.0E-5 0.0 1.0 asymmetric 1 1.40111 0.17150 0.15934 29.19445 3.57353 3.32013 170449.3 366.02 389.97 753.42 1105.89 1400.94 1452.60 1540.15 1774.38 1806.54 2005.12 2091.04 2097.64 2128.52 4285.52 4393.53 4426.33 4461.79 4521.22 0.064921 0.069144 0.070088 0.037395 -92.409273 -92.405050 -92.404106 -92.436799 43.388 13.145 68.808 0.000 0.000 0.000 0.889 2.981 39.946 0.889 2.981 24.343 41.611 7.183 4.518 1 0.665 1.755 1.700 2 0.675 1.727 1.590 3 0.879 1.198 0.602 0.630412e-17 -17.200375 -39.605328 0.458159e+13 12.661016 29.153067 0.306618e-29 -29.513402 -67.957119 1 0.765580e+00 -0.116009 -0.267121 2 0.712650e+00 -0.147123 -0.338764 3 0.307210e+00 -0.512564 -1.180223 0.222838e+01 0.347990 0.801276 1 0.141439e+01 0.150570 0.346700 2 0.137056e+01 0.136897 0.315218 3 0.108684e+01 0.036165 0.083272 0.100000e+01 0.000000 0.000000 0.440894e+08 7.644334 17.601730 0.466329e+05 4.668692 10.750062 000006332 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4672 0.6963 0.0000 2.5636 -26.3430 -28.2766 -28.9638 1.3034 0.0000 0.0000 1.5182 -0.4155 -1.1027 1.3034 0.0000 0.0000 -28.4392 -1.2581 -0.0002 -8.6098 -1.6031 -0.0001 -8.5814 -0.2247 0.0000 0.0000 -336.3244 -82.1253 -51.0018 9.3023 -0.0008 4.6274 0.0000 -0.0010 0.0000 -72.2017 -68.4010 -19.0995 0.0001 -0.0003 0.9163 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Virtual|(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 -92.4741935 5.146E-9 1.907E-4 0.0649207 0.0691435 C01 [X(C2H5Br1)] -0.9521534 -0.3326817 0.0000066 -0.5609964 -0.0423442 0.0000028 -0.135382 -0.2025328 0.000001 0.0000027 0.0000004 -0.1592676 0.8313381 0.1870588 -0.000005 0.2091243 0.1955156 -0.0000014 -0.000005 -0.0000013 0.1313085 -0.23387 0.0741671 0.0000017 -0.0552039 -0.0288849 0. 0.0000028 -0.0000006 0.0430488 -0.0510108 -0.0585121 -0.0243426 -0.0358769 -0.0203612 -0.0997997 0.0071117 -0.1082461 -0.0202098 -0.0510108 -0.0585107 0.024343 -0.0358754 -0.020361 0.0998004 -0.0071113 0.1082467 -0.0202099 -0.1559813 -0.0889316 0.0000026 -0.0339849 0.0368063 0.0000009 0.0000023 0.0000013 0.1316988 0.1107655 -0.0064647 -0.0245106 0.0435985 0.0199083 -0.1024605 0.0038986 -0.1165328 -0.0531836 0.1107655 -0.0064626 0.0245081 0.0436002 0.0199097 0.1024593 -0.0039018 0.1165324 -0.0531852 52.1577641|7.8914483|28.4384317|-0.0002043|-0.0000586|23.1948445 0.11861127 0.04965060 0.04331082 -0.00000072 -0.00000034 0.01517763 -0.05844231 -0.02425380 0.00000023 0.28147566 -0.02801974 -0.03769638 0.00000020 -0.07354411 0.46611310 0.00000024 0.00000017 -0.02402121 0.00000207 0.00000028 0.57855244 -0.02926634 0.00618208 0.00000021 -0.12697490 0.07618406 0.00000023 0.48080396 -0.01561473 0.00385265 0.00000009 0.07310195 -0.14407549 -0.00000040 0.03770172 0.52304359 0.00000027 -0.00000004 0.00105014 0.00000016 -0.00000033 -0.08018475 0.00000030 -0.00000056 0.55992984 -0.01594880 -0.01702799 -0.01349782 -0.03465498 0.00112320 -0.00353492 0.00032556 0.01603977 0.02045752 0.04948913 -0.00564862 -0.00573855 -0.00579749 0.00492322 -0.13165829 -0.12782798 -0.00015593 -0.01023217 -0.01776894 -0.00342292 0.13849234 0.00412590 0.00392229 0.00326898 -0.00060044 -0.12698752 -0.23770990 -0.00183980 0.00355977 0.00241940 -0.00179062 0.13486392 0.24767077 -0.01594865 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