Gaussian 16 GINC-DEPAZ20 APULGAR Optimization quintozene CONF2 octanol EM64L-G16RevC.01 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 14 14 72 72 348 (5D, 7F) 6-311+G(d,p) 36 36 C1[X(C6Cl5NO2)] C1[X(C6Cl5NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 295.33469999999994 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4491,2.6657,.0796;-1.4479,-2.6663,-.0794;1.6749,-2.6853,-.0829;1.6737,2.686,.0832;3.2215,.0007,-.0001;-3.2294,.0486,-1.0732;-3.23,-.0499,1.0722;-2.691,-.0004,-.0003;-1.2305,-.0003,0;-.5634,1.2076,.0355;-.5629,-1.2079,-.0354;.8271,-1.2089,-.0366;.8266,1.2093,.0368;1.5177,.0003,0; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595618/Gau-20037.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595618/" chk=/home/apulgar/almacen/pesticidas/F2-F4/quintozene/gaussian/octanol/CONF2/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization quintozene CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 16 16 14 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 0 0 2 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 8 9 9 10 11 12 13 10 11 12 13 14 8 8 9 10 11 13 12 14 14 1.7065 1.7065 1.7031 1.7031 1.7039 1.2014 1.2014 1.4605 1.3803 1.3803 1.39 1.39 1.393 1.393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 6 6 7 8 8 10 1 1 9 2 2 9 3 3 11 4 4 10 5 5 12 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 9 9 10 11 11 9 13 13 9 12 12 11 14 14 10 14 14 12 13 13 126.717 116.6375 116.6455 118.9036 118.9178 122.1785 119.8366 121.1973 118.966 119.8366 121.1972 118.9661 119.8966 120.4283 119.6751 119.8967 120.4279 119.6754 119.731 119.7303 120.5387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 6 6 7 7 8 8 11 11 8 8 10 10 1 1 9 9 2 2 9 9 3 3 11 11 4 4 10 10 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 10 11 10 11 1 13 1 13 2 12 2 12 4 14 4 14 3 14 3 14 5 13 5 13 5 12 5 12 89.0571 -90.9344 -90.9645 89.044 0.0624 179.9565 -179.9464 -0.0522 0.0336 179.9265 -179.9576 -0.0647 0.0086 -179.9907 -179.884 0.1167 0.0066 -179.9928 -179.8848 0.1158 -0.0518 179.9487 179.9477 -0.0518 -0.0646 179.9349 179.9347 -0.0658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.10000e-02 0.10000e-05 F 362 A 348 A 589 362 1505.6672099682 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. One-electron integral symmetry used in STVInt NBasis= 348 RedAO= T EigKep= 1.20D-06 NBF= 348 NBsUse= 346 1.00D-06 EigRej= 3.64D-07 NBFU= 346 Berny optimization. local minimum Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00891 0.01914 0.02181 0.02191 0.02200 0.02204 0.02238 0.02277 0.02288 0.02335 0.09896 0.24062 0.24976 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25005 0.25270 0.26260 0.27395 0.35119 0.35208 0.35465 0.35518 0.36809 0.43551 0.43608 0.46908 0.48314 0.48850 0.50048 1.01573 1.04130 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.27938 3.27935 3.27694 3.27693 3.27897 2.30220 2.30219 2.80457 2.62301 2.62300 2.64542 2.64542 2.65355 2.65357 2.20069 2.04123 2.04127 2.07081 2.07078 2.14159 2.08340 2.12765 2.07214 2.08335 2.12767 2.07217 2.09081 2.10497 2.08740 2.09085 2.10490 2.08743 2.08875 2.08879 2.10565 1.55448 -1.58706 -1.58698 1.55467 0.00090 3.14137 -3.14075 -0.00028 0.00074 3.14120 -3.14080 -0.00034 -0.00056 3.14105 -3.14100 0.00061 -0.00054 3.14105 -3.14097 0.00062 -0.00029 3.14130 3.14130 -0.00029 -0.00031 3.14128 3.14126 -0.00034 -0.00002 -0.00001 0.00004 0.00004 0.00006 -0.00032 -0.00032 -0.00023 0.00012 0.00013 -0.00005 -0.00005 0.00011 0.00010 0.00029 -0.00014 -0.00015 0.00002 0.00003 -0.00005 0.00001 -0.00004 0.00003 0.00002 -0.00004 0.00002 -0.00012 0.00010 0.00001 -0.00013 0.00012 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00006 -0.00006 -0.00007 -0.00000 -0.00000 -0.00001 0.00003 0.00003 0.00003 0.00003 0.00006 0.00006 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00031 0.00031 -0.00031 -0.00031 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00003 0.00015 0.00016 0.00023 -0.00032 -0.00031 -0.00061 0.00020 0.00022 -0.00012 -0.00011 0.00016 0.00014 0.00105 -0.00052 -0.00054 0.00009 0.00013 -0.00022 -0.00001 -0.00012 0.00013 0.00004 -0.00014 0.00010 -0.00042 0.00037 0.00006 -0.00045 0.00042 0.00003 0.00006 0.00004 -0.00010 -0.00024 -0.00027 0.00050 0.00047 0.00001 -0.00002 0.00004 0.00001 0.00009 0.00009 0.00005 0.00005 -0.00008 -0.00009 -0.00005 -0.00006 -0.00009 -0.00007 -0.00009 -0.00007 0.00004 0.00004 0.00001 0.00002 0.00004 0.00003 0.00005 0.00005 -0.00009 -0.00007 0.00009 0.00009 0.00016 -0.00032 -0.00032 -0.00061 0.00023 0.00025 -0.00009 -0.00008 0.00021 0.00020 0.00110 -0.00054 -0.00056 0.00008 0.00012 -0.00020 0.00002 -0.00014 0.00013 0.00007 -0.00016 0.00009 -0.00044 0.00038 0.00005 -0.00047 0.00044 0.00003 0.00006 0.00004 -0.00010 0.00007 0.00003 0.00019 0.00015 -0.00000 -0.00003 0.00003 0.00001 0.00008 0.00009 0.00005 0.00005 -0.00007 -0.00008 -0.00004 -0.00006 -0.00008 -0.00006 -0.00008 -0.00006 0.00004 0.00004 0.00001 0.00001 0.00003 0.00003 0.00005 0.00004 3.27929 3.27929 3.27703 3.27703 3.27913 2.30188 2.30188 2.80395 2.62324 2.62324 2.64533 2.64534 2.65377 2.65377 2.20179 2.04069 2.04071 2.07089 2.07090 2.14139 2.08342 2.12750 2.07226 2.08342 2.12751 2.07226 2.09038 2.10535 2.08746 2.09039 2.10534 2.08746 2.08881 2.08883 2.10554 1.55454 -1.58703 -1.58679 1.55482 0.00090 3.14134 -3.14072 -0.00027 0.00082 3.14128 -3.14075 -0.00029 -0.00063 3.14097 -3.14104 0.00056 -0.00062 3.14099 -3.14105 0.00056 -0.00026 3.14134 3.14131 -0.00028 -0.00028 3.14131 3.14131 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000322 0.000091 0.001543 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.014367e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 8 9 9 10 11 12 13 10 11 12 13 14 8 8 9 10 11 13 12 14 14 1.7354 1.7354 1.7341 1.7341 1.7352 1.2183 1.2183 1.4841 1.388 1.388 1.3999 1.3999 1.4042 1.4042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 6 6 7 8 8 10 1 1 9 2 2 9 3 3 11 4 4 10 5 5 12 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 9 9 10 11 11 9 13 13 9 12 12 11 14 14 10 14 14 12 13 13 126.0902 116.9538 116.956 118.6489 118.647 122.7041 119.3701 121.9053 118.7246 119.3672 121.9063 118.7264 119.7947 120.6059 119.5994 119.7971 120.6022 119.6007 119.6766 119.6787 120.6447 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 6 6 7 7 8 8 11 11 8 8 10 10 1 1 9 9 2 2 9 9 3 3 11 11 4 4 10 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 10 11 10 11 1 13 1 13 2 12 2 12 4 14 4 14 3 14 3 14 5 13 5 13 5 12 5 89.0649 -90.932 -90.9271 89.0759 0.0514 179.9871 -179.9519 -0.0161 0.0422 179.9773 -179.9545 -0.0195 -0.0321 179.9692 -179.9661 0.0352 -0.0309 179.9688 -179.9643 0.0355 -0.0169 179.9831 179.9833 -0.0166 -0.0179 179.9821 179.9808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0188082287 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4491,2.6657,.0796;-1.4479,-2.6663,-.0794;1.6749,-2.6853,-.0829;1.6737,2.686,.0832;3.2215,.0007,-.0001;-3.2294,.0486,-1.0732;-3.23,-.0499,1.0722;-2.691,-.0004,-.0003;-1.2305,-.0003,0;-.5634,1.2077,.0355;-.5629,-1.2079,-.0354;.8271,-1.2089,-.0366;.8266,1.2093,.0368;1.5177,.0003,0; 0.000000 5.334344 0.000000 6.198277 3.122905 0.000000 3.122898 6.198274 5.373880 0.000000 5.378024 5.378043 3.100584 3.100556 0.000000 3.368566 3.395912 5.701504 5.686266 6.539733 0.000000 3.395782 3.368574 5.686619 5.701764 6.540260 2.147669 0.000000 2.942206 2.942531 5.126064 5.125871 5.912526 1.201391 1.201381 0.000000 2.676070 2.676069 3.956955 3.956951 4.452015 2.269317 2.269406 1.460511 0.000000 1.706503 3.975320 4.492132 2.681917 3.972897 3.111257 3.125206 2.446876 1.380329 0.000000 3.975317 1.706506 2.681924 4.492126 3.972908 3.125081 3.111449 2.447052 1.380325 2.416605 0.000000 4.495224 2.702170 1.703114 3.987675 2.682868 4.371623 4.362694 3.720067 2.386600 2.789019 1.390021 0.000000 2.702162 4.495223 3.987681 1.703112 2.682860 4.362345 4.371910 3.719945 2.386595 1.390013 2.789015 2.419292 0.000000 3.989002 3.989006 2.691504 2.691499 1.703857 4.867107 4.867516 4.208669 2.748158 2.406222 2.406223 1.393013 1.393015 0.000000 C6Cl5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4266,-2.6671,-.0003;-1.4263,2.6673,-.0001;1.6966,2.6868,.003;1.6962,-2.687,-.0032;3.2436,-.0002,.0003;-3.2073,-.0172,1.0741;-3.2079,.0175,-1.0733;-2.6689,0,.0002;-1.2084,.0001,-.0001;-.5412,-1.2083,.0004;-.541,1.2084,-.0006;.849,1.2096,.0007;.8489,-1.2097,-.0008;1.5398,-.0001,0; 0.4555038 0.4051171 0.2213444 -101.59429 -101.59429 -101.58911 -101.58910 -101.58879 -19.20322 -19.20319 -14.59667 -10.29262 -10.29262 -10.28946 -10.28779 -10.28770 -10.28098 -9.50953 -9.50953 -9.50449 -9.50448 -9.50422 -7.27451 -7.27451 -7.26941 -7.26941 -7.26913 -7.26413 -7.26413 -7.26357 -7.26357 -7.25926 -7.25926 -7.25905 -7.25837 -7.25837 -7.25807 -1.29921 -1.12283 -0.99309 -0.94831 -0.93898 -0.90084 -0.88735 -0.86570 -0.82329 -0.76011 -0.72600 -0.65916 -0.63661 -0.60746 -0.59841 -0.56519 -0.55018 -0.53720 -0.50142 -0.49135 -0.48758 -0.46692 -0.45104 -0.42835 -0.41776 -0.37930 -0.37566 -0.36841 -0.36792 -0.36053 -0.35914 -0.35646 -0.35525 -0.34568 -0.33439 -0.32377 -0.28219 -0.27535 -0.11339 -0.07121 -0.06854 -0.05898 -0.00756 0.00042 0.00301 0.02575 0.02584 0.02902 0.03137 0.04366 0.04583 0.06308 0.06490 0.06666 0.07604 0.07931 0.07955 0.08610 0.08721 0.09671 0.10002 0.10270 0.10770 0.10995 0.11283 0.12970 0.13474 0.13989 0.14689 0.14954 0.15148 0.15558 0.15713 0.15979 0.16880 0.16927 0.18725 0.18999 0.19404 0.19715 0.20427 0.20970 0.21675 0.22032 0.22127 0.22489 0.23048 0.23251 0.23911 0.24741 0.26176 0.27043 0.27125 0.27356 0.27575 0.28205 0.28755 0.29052 0.29177 0.29673 0.30661 0.30698 0.34500 0.37254 0.38674 0.38818 0.41239 0.41721 0.42004 0.42021 0.42626 0.43035 0.44603 0.45329 0.45534 0.46112 0.46676 0.46913 0.47251 0.48247 0.48253 0.48461 0.49637 0.49731 0.51236 0.54771 0.56026 0.57943 0.58462 0.59558 0.59681 0.60746 0.61677 0.61705 0.64120 0.64307 0.66929 0.72984 0.75857 0.77084 0.77614 0.77871 0.79712 0.81649 0.82281 0.82393 0.82413 0.82489 0.82993 0.84200 0.84472 0.84643 0.84715 0.84871 0.87009 0.88048 0.88060 0.90112 0.90332 0.90768 0.91573 0.92902 0.93136 0.93728 0.94509 0.95196 0.95493 0.97868 0.99180 1.02651 1.04675 1.05161 1.06496 1.06902 1.08203 1.12593 1.14991 1.15305 1.16599 1.17639 1.19635 1.20469 1.23685 1.26402 1.27082 1.27228 1.27942 1.29163 1.29273 1.30001 1.30237 1.34403 1.39041 1.39917 1.44543 1.47742 1.48674 1.56343 1.65789 1.66009 1.66649 1.67804 1.73369 1.74013 1.75664 1.77277 1.79729 1.80528 1.83767 1.86780 1.88199 1.94887 1.96449 2.08456 2.11287 2.19980 2.21541 2.22072 2.23391 2.23905 2.25051 2.26156 2.26839 2.26979 2.31590 2.32089 2.33433 2.36592 2.38321 2.39966 2.41925 2.43865 2.46898 2.47558 2.51211 2.52121 2.58012 2.59193 2.62040 2.64729 2.67225 2.72862 2.72891 2.74746 2.76859 2.83430 2.84149 2.85994 2.86387 3.05699 3.06067 3.08970 3.12582 3.14366 3.14813 3.18921 3.25217 3.30363 3.34101 3.39165 3.48371 3.52762 3.56556 3.61564 3.70431 3.83478 3.86871 3.91488 3.92645 4.47801 4.69294 4.81343 4.95837 5.01601 5.05567 5.16080 5.67319 6.22884 9.69940 9.78507 9.79954 9.81200 9.81781 23.24102 23.78616 23.80547 23.94683 23.96454 24.05016 25.75682 25.77644 25.82495 25.83713 25.92243 26.06764 26.08596 26.17963 26.20267 26.30274 26.41763 26.54197 26.73134 26.79017 27.06042 35.40994 49.88015 49.95620 215.68324 215.77985 215.79766 215.81202 215.81832 1-A. 3.4591 -0.0003 -0.0007 3.4591 -125.1696 -108.0246 -115.7066 0.0017 0.0017 0.0759 -8.8693 8.2756 0.5937 0.0017 0.0017 0.0759 57.4131 0.0012 -0.0021 -7.5436 -0.0062 -0.0018 7.6742 -0.0003 -0.0009 -0.2202 -2906.2399 -2331.6770 -203.5623 0.0237 0.0140 -0.0002 0.0628 0.0085 0.0205 -814.7798 -532.7927 -450.5314 0.7492 -0.0003 0.0007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4805,2.6885,.0815;-1.4793,-2.6891,-.0816;1.6994,-2.7244,-.0826;1.6983,2.7251,.0828;3.2696,.0007,.0002;-3.2624,.0494,-1.0851;-3.2627,-.0507,1.0844;-2.7103,-.0006,-.0003;-1.2262,-.0002,-.0001;-.561,1.2175,.0363;-.5604,-1.2177,-.0364;.8395,-1.2193,-.0367;.8389,1.2196,.0369;1.5344,.0003,.0001; 0.000000 5.380103 0.000000 6.279994 3.178902 0.000000 3.178945 6.279941 5.452021 0.000000 5.458401 5.458365 3.146192 3.146159 0.000000 3.391367 3.418397 5.772160 5.755997 6.621674 0.000000 3.418400 3.391330 5.756095 5.772275 6.621830 2.171845 0.000000 2.958147 2.958016 5.183731 5.183799 5.979875 1.218272 1.218269 0.000000 2.702018 2.701962 3.998340 3.998352 4.495763 2.307781 2.307806 1.484112 0.000000 1.735371 4.014783 4.545527 2.716500 4.019351 3.149537 3.163184 2.470735 1.388036 0.000000 4.014822 1.735358 2.716469 4.545489 4.019312 3.163163 3.149614 2.470705 1.388030 2.436226 0.000000 4.546086 2.745747 1.734082 4.038552 2.719411 4.419661 4.410211 3.753280 2.398781 2.811449 1.399896 0.000000 2.745747 4.546036 4.038592 1.734078 2.719450 4.410083 4.419731 3.753288 2.398765 1.399898 2.811414 2.440018 0.000000 4.040127 4.040101 2.730985 2.730941 1.735158 4.918262 4.918386 4.244717 2.760605 2.423531 2.423503 1.404200 1.404211 0.000000 C6Cl5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4594,-2.6901,-.0016;-1.4593,2.69,.0015;1.7194,2.726,.0016;1.7193,-2.726,-.0017;3.2901,0,.0001;-3.2419,-.0177,1.0859;-3.2421,.0178,-1.0857;-2.6898,.0001,.0001;-1.2057,0,0;-.5402,-1.2181,-.0002;-.5402,1.2181,.0001;.8597,1.22,.0005;.8597,-1.22,-.0006;1.5549,0,0; 0.4453194 0.3946316 0.2159669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 354 354 354 354 MxSgAt= 14 MxSgA2= 14. 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. One-electron integral symmetry used in STVInt NBasis= 348 RedAO= T EigKep= 1.38D-06 NBF= 348 NBsUse= 346 1.00D-06 EigRej= 3.91D-07 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 354 354 354 354 MxSgAt= 14 MxSgA2= 14. 1 1.36090188e+00 -1.33111250e-04 -2.76547608e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 17 17 8 8 7 6 6 6 6 6 6 -0.009763485 0.012624958 0.000371650 -0.009759460 -0.012625421 -0.000373252 0.008218888 -0.014832460 -0.000450375 0.008213677 0.014838468 0.000450546 0.016969493 0.000002326 0.000000084 -0.014315568 0.001116756 -0.024011893 -0.014323183 -0.001088013 0.024013414 0.013899092 -0.000069006 -0.000007433 0.007137740 0.000038498 0.000005885 0.001144046 -0.002899906 -0.000048393 0.001123488 0.002891993 0.000047513 -0.002131613 0.003964704 0.000139436 -0.002124870 -0.003962613 -0.000139395 -0.004288245 -0.000000284 0.000002213 0.024013414 0.008811974 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2734.96197972667 -2734.96198885775 -0.000009131078 -2734.96198849069 0.000000367059 -2734.96199072354 -0.000002232845 -2734.96199073650 -0.000000012962 -2734.96199074500 -0.000000008505 -2734.96199074550 -0.000000000500 -2734.96199074555 -0.000000000048 -2734.96199074549 0.000000000065 -2734.96199074560 -0.000000000114 -2734.96199074550 0.000000000103 -2734.96199075 11 2.728017923306e+03 -9.454618864811e+03 2.504559650693e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246458491 LenY= 4246327006 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8842.700S 2022-12-14T23:02:24.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl O O N C C C C C C 0.379115 0.379148 0.652131 0.652106 0.587721 0.006080 0.006143 0.042204 -1.900956 0.076429 0.077113 -0.281528 -0.281997 -0.393711 -0.00000 -101.59623 -101.59622 -101.59103 -101.59103 -101.59063 -19.20600 -19.20598 -14.59751 -10.29961 -10.29961 -10.29736 -10.29565 -10.29557 -10.28851 -9.51067 -9.51067 -9.50554 -9.50554 -9.50519 -7.27586 -7.27586 -7.27068 -7.27068 -7.27032 -7.26524 -7.26524 -7.26473 -7.26473 -7.26029 -7.26029 -7.25998 -7.25947 -7.25947 -7.25908 -1.28449 -1.11144 -0.98592 -0.93998 -0.93145 -0.89501 -0.88191 -0.86250 -0.82019 -0.76304 -0.72689 -0.65815 -0.63745 -0.60078 -0.59546 -0.56326 -0.54537 -0.53433 -0.49882 -0.48925 -0.48318 -0.46387 -0.44882 -0.42393 -0.41397 -0.37738 -0.37518 -0.36871 -0.36634 -0.35919 -0.35913 -0.35607 -0.35542 -0.34659 -0.33603 -0.32601 -0.28588 -0.27935 -0.12057 -0.07609 -0.07350 -0.07180 -0.01748 -0.00614 0.00024 0.01731 0.02175 0.02667 0.02808 0.04383 0.04454 0.06070 0.06148 0.06658 0.07296 0.07366 0.07934 0.08323 0.08525 0.09311 0.09629 0.10163 0.10663 0.10898 0.11163 0.12540 0.13264 0.13471 0.13964 0.14404 0.14916 0.15432 0.15590 0.15709 0.16597 0.16748 0.18460 0.18805 0.19269 0.19469 0.20463 0.20735 0.21458 0.21892 0.21919 0.21972 0.22981 0.23145 0.23571 0.24402 0.25832 0.26798 0.27062 0.27273 0.27332 0.28046 0.28622 0.28666 0.29129 0.29431 0.30438 0.30606 0.33810 0.36727 0.37151 0.38230 0.40739 0.41431 0.41663 0.42071 0.42720 0.43110 0.44174 0.44496 0.45257 0.45462 0.46653 0.46920 0.46978 0.47944 0.48154 0.48276 0.49277 0.49535 0.51021 0.54304 0.55978 0.57796 0.58091 0.59278 0.59404 0.60044 0.60103 0.60877 0.63440 0.64079 0.66447 0.73120 0.76052 0.77204 0.77754 0.77831 0.79641 0.81929 0.82156 0.82356 0.82535 0.82786 0.83093 0.83951 0.84175 0.84305 0.84790 0.84867 0.86942 0.87422 0.87707 0.89390 0.89535 0.90701 0.90972 0.91891 0.92306 0.93174 0.94087 0.94715 0.94847 0.96813 0.98018 1.02298 1.03891 1.04463 1.04971 1.06335 1.07526 1.11287 1.14118 1.14923 1.15703 1.17129 1.19105 1.19725 1.22295 1.24936 1.25732 1.26200 1.26884 1.27906 1.28130 1.28216 1.29667 1.33467 1.37722 1.38953 1.44278 1.46919 1.48881 1.54759 1.63532 1.63913 1.65918 1.67341 1.72305 1.72852 1.74240 1.76198 1.78239 1.78947 1.82496 1.85770 1.86736 1.93289 1.95620 2.06278 2.09409 2.18370 2.21234 2.21320 2.21758 2.23131 2.23332 2.24925 2.26152 2.26243 2.28734 2.31345 2.32122 2.34353 2.37760 2.38412 2.40196 2.42219 2.44289 2.45902 2.49368 2.50413 2.55453 2.58225 2.59883 2.63401 2.65631 2.71950 2.72338 2.74702 2.76636 2.82554 2.83392 2.84860 2.85061 3.02754 3.04097 3.06321 3.10229 3.11606 3.12047 3.15870 3.22330 3.27465 3.29557 3.35564 3.45022 3.50335 3.52401 3.59030 3.66606 3.80082 3.84964 3.89754 3.90364 4.45577 4.64867 4.78670 4.95023 5.00827 5.04630 5.13976 5.64321 6.20143 9.69171 9.77266 9.78409 9.79516 9.79876 23.22554 23.75935 23.77382 23.90963 23.92250 24.01007 25.74955 25.76954 25.82019 25.83421 25.91649 26.05371 26.06259 26.15592 26.17508 26.28245 26.41708 26.51342 26.68241 26.73871 27.02048 35.36134 49.86513 49.93163 215.67568 215.76653 215.78049 215.79298 215.79676 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl O O N C C C C C C 0.397439 0.397439 0.661724 0.661732 0.600851 0.004440 0.004463 0.036860 -2.032362 0.066359 0.066003 -0.226110 -0.226007 -0.412831 -0.00000 1.37029542e+00 2.62415481e-05 -8.81587361e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4829 0.0001 -0.0002 3.4829 -125.8382 -108.3385 -116.1566 -0.0001 0.0005 0.0764 -9.0605 8.4393 0.6212 -0.0001 0.0005 0.0764 59.0169 0.0009 -0.0005 -7.8538 -0.0000 -0.0005 7.6060 -0.0000 0.0001 -0.2355 -2985.7548 -2383.9916 -206.3313 -0.0015 0.0037 0.0011 0.0466 0.0026 0.0168 -833.4831 -546.7496 -461.1079 0.7536 0.0008 0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2734.9619907 7.903E-9 1.276E-4 -6.7362323,6.2659013,0.4703311,-0.0024974,-0.0009274,0.2293528 C01 [X(C6Cl5N1O2)] 1.3702954 0.0002406 0.0001802 0.000026780 -0.000011515 0.000003157 0.000025388 0.000001490 -0.000004219 -0.000039371 -0.000066809 -0.000002121 -0.000044481 0.000072342 0.000002857 0.000063615 0.000001740 0.000000317 0.000315622 -0.000016079 0.000199865 0.000316986 0.000002661 -0.000197999 -0.000405062 0.000023224 -0.000001094 -0.000401944 -0.000002800 -0.000000086 0.000113078 0.000125634 0.000004720 0.000110431 -0.000122694 -0.000005204 -0.000044386 -0.000008979 -0.000001512 -0.000033476 0.000002319 0.000000865 -0.000003180 -0.000000534 0.000000453 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4805,2.6885,.0815;-1.4793,-2.6891,-.0816;1.6994,-2.7244,-.0826;1.6983,2.7251,.0828;3.2696,.0007,.0002;-3.2624,.0494,-1.0851;-3.2627,-.0507,1.0844;-2.7103,-.0006,-.0003;-1.2262,-.0002,-.0001;-.561,1.2175,.0363;-.5604,-1.2177,-.0364;.8395,-1.2193,-.0367;.8389,1.2196,.0369;1.5344,.0003,.0001; Gaussian 16 GINC-DEPAZ20 APULGAR Optimization quintozene CONF2 octanol EM64L-G16RevC.01 36 C1[X(C6Cl5NO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4805,2.6885,.0815;-1.4793,-2.6891,-.0816;1.6994,-2.7244,-.0826;1.6983,2.7251,.0828;3.2696,.0007,.0002;-3.2624,.0494,-1.0851;-3.2627,-.0507,1.0844;-2.7103,-.0006,-.0003;-1.2262,-.0002,-.0001;-.561,1.2175,.0363;-.5604,-1.2177,-.0364;.8395,-1.2193,-.0367;.8389,1.2196,.0369;1.5344,.0003,.0001; Optimization quintozene CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 16 16 14 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 0 0 2 0 0 0 0 0 0 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/quintozene/gaussian/octanol/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 8 9 9 10 11 12 13 10 11 12 13 14 8 8 9 10 11 13 12 14 14 1.7354 1.7354 1.7341 1.7341 1.7352 1.2183 1.2183 1.4841 1.388 1.388 1.3999 1.3999 1.4042 1.4042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 6 6 7 8 8 10 1 1 9 2 2 9 3 3 11 4 4 10 5 5 12 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 9 9 10 11 11 9 13 13 9 12 12 11 14 14 10 14 14 12 13 13 126.0902 116.9538 116.956 118.6489 118.647 122.7041 119.3701 121.9053 118.7246 119.3672 121.9063 118.7264 119.7947 120.6059 119.5994 119.7971 120.6022 119.6007 119.6766 119.6787 120.6447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 6 6 7 7 8 8 11 11 8 8 10 10 1 1 9 9 2 2 9 9 3 3 11 11 4 4 10 10 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 10 11 10 11 1 13 1 13 2 12 2 12 4 14 4 14 3 14 3 14 5 13 5 13 5 12 5 12 89.0649 -90.932 -90.9271 89.0759 0.0514 179.9871 -179.9519 -0.0161 0.0422 179.9773 -179.9545 -0.0195 -0.0321 179.9692 -179.9661 0.0352 -0.0309 179.9688 -179.9643 0.0355 -0.0169 179.9831 179.9833 -0.0166 -0.0179 179.9821 179.9808 -0.0192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00011 0.01117 0.01256 0.01408 0.01534 0.02096 0.02389 0.02557 0.02781 0.03504 0.09985 0.14872 0.15543 0.15939 0.17501 0.18998 0.20548 0.20807 0.21018 0.22186 0.23276 0.23893 0.27185 0.28012 0.28474 0.29980 0.30143 0.34774 0.43530 0.46396 0.46630 0.49032 0.49913 0.50037 0.57748 0.79263 Angle between quadratic step and forces= 84.83 degrees. 1 2 3 0.00327851 0.00001364 0.00000000 0.00001302 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.27938 3.27935 3.27694 3.27693 3.27897 2.30220 2.30219 2.80457 2.62301 2.62300 2.64542 2.64542 2.65355 2.65357 2.20069 2.04123 2.04127 2.07081 2.07078 2.14159 2.08340 2.12765 2.07214 2.08335 2.12767 2.07217 2.09081 2.10497 2.08740 2.09085 2.10490 2.08743 2.08875 2.08879 2.10565 1.55448 -1.58706 -1.58698 1.55467 0.00090 3.14137 -3.14075 -0.00028 0.00074 3.14120 -3.14080 -0.00034 -0.00056 3.14105 -3.14100 0.00061 -0.00054 3.14105 -3.14097 0.00062 -0.00029 3.14130 3.14130 -0.00029 -0.00031 3.14128 3.14126 -0.00034 -0.00002 -0.00001 0.00004 0.00004 0.00006 -0.00032 -0.00032 -0.00023 0.00012 0.00013 -0.00005 -0.00005 0.00011 0.00010 0.00029 -0.00014 -0.00015 0.00002 0.00003 -0.00005 0.00001 -0.00004 0.00003 0.00002 -0.00004 0.00002 -0.00012 0.00010 0.00001 -0.00013 0.00012 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00018 0.00018 0.00022 -0.00044 -0.00043 -0.00073 0.00028 0.00029 -0.00010 -0.00009 0.00013 0.00011 0.00093 -0.00045 -0.00049 0.00015 0.00018 -0.00034 -0.00016 -0.00002 0.00018 -0.00011 -0.00004 0.00015 -0.00036 0.00030 0.00006 -0.00040 0.00036 0.00004 0.00007 0.00003 -0.00010 0.00959 0.00954 0.00945 0.00940 -0.00056 0.00014 -0.00050 0.00020 -0.00039 0.00031 -0.00045 0.00026 0.00019 0.00027 -0.00053 -0.00045 0.00017 0.00027 -0.00056 -0.00046 0.00031 0.00031 0.00021 0.00021 0.00033 0.00033 0.00025 0.00025 -0.00005 -0.00002 0.00018 0.00018 0.00022 -0.00044 -0.00043 -0.00073 0.00028 0.00029 -0.00010 -0.00009 0.00013 0.00011 0.00093 -0.00045 -0.00049 0.00015 0.00018 -0.00034 -0.00016 -0.00002 0.00018 -0.00011 -0.00004 0.00015 -0.00036 0.00030 0.00006 -0.00040 0.00036 0.00004 0.00007 0.00003 -0.00010 0.00959 0.00954 0.00945 0.00940 -0.00056 0.00014 -0.00050 0.00020 -0.00039 0.00031 -0.00045 0.00026 0.00019 0.00027 -0.00053 -0.00045 0.00017 0.00027 -0.00056 -0.00046 0.00031 0.00031 0.00021 0.00021 0.00033 0.00033 0.00025 0.00025 3.27933 3.27933 3.27712 3.27712 3.27919 2.30176 2.30176 2.80384 2.62329 2.62329 2.64533 2.64533 2.65369 2.65369 2.20162 2.04078 2.04078 2.07096 2.07096 2.14126 2.08324 2.12762 2.07232 2.08324 2.12762 2.07232 2.09046 2.10527 2.08746 2.09046 2.10527 2.08746 2.08882 2.08882 2.10555 1.56407 -1.57753 -1.57753 1.56407 0.00034 3.14151 -3.14125 -0.00008 0.00034 3.14151 -3.14125 -0.00008 -0.00037 3.14132 -3.14153 0.00017 -0.00037 3.14132 -3.14153 0.00016 0.00002 -3.14157 3.14151 -0.00008 0.00002 -3.14157 3.14151 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000322 0.000091 0.017683 0.003279 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.595856e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 362 A 348 A 348 589 362 72 72 1487.0987008272 14 14 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0191292498 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.380103 0.000000 6.279994 3.178902 0.000000 3.178945 6.279941 5.452021 0.000000 5.458401 5.458365 3.146192 3.146159 0.000000 3.391367 3.418397 5.772160 5.755997 6.621674 0.000000 3.418400 3.391330 5.756095 5.772275 6.621830 2.171845 0.000000 2.958147 2.958016 5.183731 5.183799 5.979875 1.218272 1.218269 0.000000 2.702018 2.701962 3.998340 3.998352 4.495763 2.307781 2.307806 1.484112 0.000000 1.735371 4.014783 4.545527 2.716500 4.019351 3.149537 3.163184 2.470735 1.388036 0.000000 4.014822 1.735358 2.716469 4.545489 4.019312 3.163163 3.149614 2.470705 1.388030 2.436226 0.000000 4.546086 2.745747 1.734082 4.038552 2.719411 4.419661 4.410211 3.753280 2.398781 2.811449 1.399896 0.000000 2.745747 4.546036 4.038592 1.734078 2.719450 4.410083 4.419731 3.753288 2.398765 1.399898 2.811414 2.440018 0.000000 4.040127 4.040101 2.730985 2.730941 1.735158 4.918262 4.918386 4.244717 2.760605 2.423531 2.423503 1.404200 1.404211 0.000000 C6Cl5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4594,-2.6901,-.0016;-1.4593,2.69,.0015;1.7194,2.726,.0016;1.7193,-2.726,-.0017;3.2901,0,.0001;-3.2419,-.0177,1.0859;-3.2421,.0178,-1.0857;-2.6898,.0001,.0001;-1.2057,0,0;-.5402,-1.2181,-.0002;-.5402,1.2181,.0001;.8597,1.22,.0005;.8597,-1.22,-.0006;1.5549,0,0; 0.4453194 0.3946316 0.2159669 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. One-electron integral symmetry used in STVInt NBasis= 348 RedAO= T EigKep= 1.38D-06 NBF= 348 NBsUse= 346 1.00D-06 EigRej= 3.91D-07 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 354 354 354 354 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -2734.96199074555 -2734.96199075 1 2.728017924306e+03 -9.454618865536e+03 2.504559650418e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246458491 LenY= 4246327006 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 4257 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1871561275. 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= 60726 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.38D-14 2.22D-09 XBig12= 2.20D+02 8.19D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.38D-14 2.22D-09 XBig12= 8.62D+01 4.39D+00. 42 vectors produced by pass 2 Test12= 4.38D-14 2.22D-09 XBig12= 1.50D+00 3.36D-01. 42 vectors produced by pass 3 Test12= 4.38D-14 2.22D-09 XBig12= 3.48D-02 3.51D-02. 42 vectors produced by pass 4 Test12= 4.38D-14 2.22D-09 XBig12= 2.39D-04 2.59D-03. 42 vectors produced by pass 5 Test12= 4.38D-14 2.22D-09 XBig12= 1.65D-06 1.91D-04. 40 vectors produced by pass 6 Test12= 4.38D-14 2.22D-09 XBig12= 4.51D-09 1.09D-05. 4 vectors produced by pass 7 Test12= 4.38D-14 2.22D-09 XBig12= 9.01D-12 3.74D-07. 3 vectors produced by pass 8 Test12= 4.38D-14 2.22D-09 XBig12= 1.78D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 299 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.970 0.001 236.553 0.002 -0.278 118.440 271.710 0.001 284.430 0.005 -0.678 165.108 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8863S 2022-12-14T23:08:37.000 -101.59623 -101.59622 -101.59103 -101.59103 -101.59063 -19.20600 -19.20598 -14.59751 -10.29961 -10.29961 -10.29736 -10.29565 -10.29557 -10.28851 -9.51067 -9.51067 -9.50554 -9.50554 -9.50519 -7.27586 -7.27586 -7.27068 -7.27068 -7.27032 -7.26524 -7.26524 -7.26473 -7.26473 -7.26029 -7.26029 -7.25998 -7.25947 -7.25947 -7.25908 -1.28449 -1.11144 -0.98592 -0.93998 -0.93145 -0.89501 -0.88191 -0.86250 -0.82019 -0.76304 -0.72689 -0.65815 -0.63745 -0.60078 -0.59546 -0.56326 -0.54537 -0.53433 -0.49882 -0.48925 -0.48318 -0.46387 -0.44882 -0.42393 -0.41397 -0.37738 -0.37518 -0.36871 -0.36634 -0.35919 -0.35913 -0.35607 -0.35542 -0.34659 -0.33603 -0.32601 -0.28588 -0.27935 -0.12057 -0.07609 -0.07350 -0.07180 -0.01748 -0.00614 0.00024 0.01731 0.02175 0.02667 0.02808 0.04383 0.04454 0.06070 0.06148 0.06658 0.07296 0.07366 0.07934 0.08323 0.08525 0.09311 0.09629 0.10163 0.10663 0.10898 0.11163 0.12540 0.13264 0.13471 0.13964 0.14404 0.14916 0.15432 0.15590 0.15709 0.16597 0.16748 0.18460 0.18805 0.19269 0.19469 0.20463 0.20735 0.21458 0.21892 0.21919 0.21972 0.22981 0.23145 0.23571 0.24402 0.25832 0.26798 0.27062 0.27273 0.27332 0.28046 0.28622 0.28666 0.29129 0.29431 0.30438 0.30606 0.33810 0.36727 0.37151 0.38230 0.40739 0.41431 0.41663 0.42071 0.42720 0.43110 0.44174 0.44496 0.45257 0.45462 0.46653 0.46920 0.46978 0.47944 0.48154 0.48276 0.49277 0.49535 0.51021 0.54304 0.55978 0.57796 0.58091 0.59278 0.59404 0.60044 0.60103 0.60877 0.63440 0.64079 0.66447 0.73120 0.76052 0.77204 0.77754 0.77831 0.79641 0.81929 0.82156 0.82356 0.82535 0.82786 0.83093 0.83951 0.84175 0.84305 0.84790 0.84867 0.86942 0.87422 0.87707 0.89390 0.89535 0.90701 0.90972 0.91891 0.92306 0.93174 0.94087 0.94715 0.94847 0.96813 0.98018 1.02298 1.03891 1.04463 1.04971 1.06335 1.07526 1.11287 1.14118 1.14923 1.15703 1.17129 1.19105 1.19725 1.22295 1.24936 1.25732 1.26200 1.26884 1.27906 1.28130 1.28216 1.29667 1.33467 1.37722 1.38953 1.44278 1.46919 1.48881 1.54759 1.63532 1.63913 1.65918 1.67341 1.72305 1.72852 1.74240 1.76198 1.78239 1.78947 1.82496 1.85770 1.86736 1.93289 1.95620 2.06278 2.09409 2.18370 2.21234 2.21320 2.21758 2.23131 2.23332 2.24925 2.26152 2.26243 2.28734 2.31345 2.32122 2.34353 2.37760 2.38412 2.40196 2.42219 2.44289 2.45902 2.49368 2.50413 2.55453 2.58225 2.59883 2.63401 2.65631 2.71950 2.72338 2.74702 2.76636 2.82554 2.83392 2.84860 2.85061 3.02754 3.04097 3.06321 3.10229 3.11606 3.12047 3.15870 3.22330 3.27465 3.29557 3.35564 3.45022 3.50335 3.52401 3.59030 3.66606 3.80082 3.84964 3.89754 3.90364 4.45577 4.64867 4.78670 4.95023 5.00827 5.04630 5.13976 5.64321 6.20143 9.69171 9.77266 9.78409 9.79516 9.79876 23.22554 23.75935 23.77382 23.90963 23.92250 24.01007 25.74955 25.76954 25.82019 25.83421 25.91649 26.05371 26.06259 26.15592 26.17508 26.28245 26.41708 26.51342 26.68241 26.73871 27.02048 35.36134 49.86513 49.93163 215.67568 215.76653 215.78049 215.79298 215.79676 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl O O N C C C C C C 0.397439 0.397439 0.661724 0.661732 0.600851 0.004440 0.004463 0.036860 -2.032362 0.066359 0.066003 -0.226110 -0.226007 -0.412831 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl O O N C C C C C C 0.397439 0.397439 0.661724 0.661732 0.600851 0.004440 0.004463 0.036860 -2.032362 0.066359 0.066003 -0.226110 -0.226007 -0.412831 0.00000 1.37029538e+00 2.62337331e-05 -8.82388680e-05 2.33969720e+02 8.46990416e-04 2.36552676e+02 2.24990533e-03 -2.78339910e-01 1.18440017e+02 -27.1737 -16.6603 -2.9653 -0.0033 -0.0010 0.0008 12.3063 57.6817 58.1371 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 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 10.8913 57.6602 58.0836 81.2833 133.8832 155.6065 202.3048 216.3846 217.0218 233.0436 254.0168 297.0837 313.3198 320.9376 357.6578 381.8583 460.3209 552.0174 557.8347 640.8623 649.4141 666.3315 708.0033 795.6212 809.7601 875.2741 929.2915 1105.6725 1214.1929 1263.4654 1362.3058 1369.9139 1408.3953 1552.8952 1574.9326 1577.0483 16.2107 23.6098 34.1115 29.7114 15.5150 18.4019 26.7696 30.9971 32.9034 34.7960 13.5236 19.8012 12.5638 28.3049 28.8371 31.7386 13.0325 12.1045 13.5603 12.1961 14.9496 14.9674 12.3073 13.6527 14.1445 13.0651 13.6007 12.3220 12.3048 12.0035 12.1791 12.0703 14.6532 12.0038 12.0845 14.5272 0.0011 0.0462 0.0678 0.1157 0.1639 0.2625 0.6455 0.8551 0.9131 1.1134 0.5141 1.0297 0.7267 1.7177 2.1734 2.7267 1.6271 2.1732 2.4862 2.9512 3.7147 3.9154 3.6348 5.0919 5.4645 5.8973 6.9202 8.8753 10.6881 11.2898 13.3173 13.3461 17.1251 17.0551 17.6605 21.2873 0.0000 0.7334 0.0001 0.4189 1.2510 4.1107 0.0722 0.1393 0.1598 0.0111 0.2194 0.1271 0.0027 0.0131 0.0038 0.0673 0.0544 0.0017 20.0720 0.0034 128.8433 117.4483 0.3394 24.0511 0.1511 0.0370 45.4171 20.1407 44.4900 17.4547 207.1992 287.0513 185.7842 26.1637 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0.114806 18 0.107490e+01 0.031367 0.072225 19 0.107267e+01 0.030468 0.070154 0.100000e+01 0.000000 0.000000 0.196967e+09 8.294393 19.098546 0.445495e+07 6.648843 15.309526 anol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4829 0.0001 -0.0002 3.4829 -125.8382 -108.3385 -116.1566 -0.0001 0.0005 0.0764 -9.0605 8.4393 0.6212 -0.0001 0.0005 0.0764 59.0169 0.0009 -0.0005 -7.8538 -0.0000 -0.0005 7.6060 -0.0000 0.0001 -0.2355 -2985.7548 -2383.9917 -206.3313 -0.0015 0.0037 0.0011 0.0466 0.0026 0.0168 -833.4831 -546.7496 -461.1079 0.7536 0.0008 0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2734.9619907 5.028E-9 1.276E-4 0.0532285 0.066705 -2734.8952857 -2734.8943415 -2734.9525955 -6.7362334,6.2658998,0.4703337,-0.0024973,-0.0009279,0.2293526 C01 [X(C6Cl5N1O2)] 1.3702954 0.0002406 0.0001803 -0.2771546 0.4294659 0.0140486 0.3691038 -0.6527546 -0.0194208 0.0131601 -0.0195393 -0.0048978 -0.2768376 -0.4293074 -0.0140683 -0.3689406 -0.6530975 -0.0194567 -0.0131889 -0.0195794 -0.004905 -0.2172212 0.4036239 0.0121637 0.4158239 -0.710506 -0.0213329 0.0123636 -0.0215888 -0.0080829 -0.2169124 -0.4034396 -0.0121912 -0.4156386 -0.7108188 -0.02139 -0.0123633 -0.0216446 -0.0080833 -0.9419018 -0.0001976 -0.0000418 -0.0001864 0.0208713 0.0004216 -0.0000411 0.0005242 0.0035748 -0.9392351 0.0220338 -0.4781057 0.0058968 -0.2635554 0.0466853 -0.1465911 0.0464943 -1.3050689 -0.9393663 -0.0223328 0.4782555 -0.0061112 -0.2635725 0.0467609 0.1466774 0.0465699 -1.3048886 1.7658809 0.0003329 -0.0001407 0.0002832 0.2403182 -0.1021705 -0.0001192 -0.1001154 2.5078983 -0.0283204 0.0000352 0.0000368 -0.0000679 -0.0862674 -0.0001942 0.0000832 -0.0001806 -0.0365844 0.3615668 -0.6839156 -0.0209055 -0.5190265 0.7983941 0.023392 -0.0202505 0.0227336 0.0522116 0.3610764 0.6837148 0.0208864 0.5188949 0.7988434 0.023428 0.0202239 0.0227785 0.0522148 0.0197108 -0.7382889 -0.0222674 -0.6926059 0.8451685 0.0251382 -0.0208151 0.025317 0.0185031 0.0191318 0.7379484 0.0222793 0.6922779 0.8457171 0.025229 0.0208174 0.0254116 0.0184979 1.3095825 0.000327 0.0000502 0.0002966 -0.2087406 -0.0070899 0.0000437 -0.0071812 0.0196106 233.9697203|-0.0014894|236.4648766|0.0049147|3.2310963|118.5278164 0.000026776 -0.000011513 0.000003157 0.000025385 0.000001488 -0.000004219 -0.000039363 -0.000066815 -0.000002121 -0.000044472 0.000072348 0.000002857 0.000063626 0.000001740 0.000000317 0.000315622 -0.000016077 0.000199863 0.000316989 0.000002663 -0.000198007 -0.000405071 0.000023222 -0.000001082 -0.000401899 -0.000002802 -0.000000086 0.000113097 0.000125603 0.000004718 0.000110446 -0.000122663 -0.000005203 -0.000044423 -0.000008970 -0.000001512 -0.000033517 0.000002308 0.000000865 -0.000003198 -0.000000532 0.000000453 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4805,2.6885,.0815;-1.4793,-2.6891,-.0816;1.6994,-2.7244,-.0826;1.6983,2.7251,.0828;3.2696,.0007,.0002;-3.2624,.0494,-1.0851;-3.2627,-.0507,1.0844;-2.7103,-.0006,-.0003;-1.2262,-.0002,-.0001;-.561,1.2175,.0363;-.5604,-1.2177,-.0364;.8395,-1.2193,-.0367;.8389,1.2196,.0369;1.5344,.0003,.0001; Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C6Cl5NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4805,2.6885,.0815;-1.4793,-2.6891,-.0816;1.6994,-2.7244,-.0826;1.6983,2.7251,.0828;3.2696,.0007,.0002;-3.2624,.0494,-1.0851;-3.2627,-.0507,1.0844;-2.7103,-.0006,-.0003;-1.2262,-.0002,-.0001;-.561,1.2175,.0363;-.5604,-1.2177,-.0364;.8395,-1.2193,-.0367;.8389,1.2196,.0369;1.5344,.0003,.0001; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/quintozene/gaussian/octanol/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction quintozene CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 16 16 14 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 0 0 2 0 0 0 0 0 0 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 362 A 348 A 348 589 362 72 72 1487.0987008272 14 14 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0191292498 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.380103 0.000000 6.279994 3.178902 0.000000 3.178945 6.279941 5.452021 0.000000 5.458401 5.458365 3.146192 3.146159 0.000000 3.391367 3.418397 5.772160 5.755997 6.621674 0.000000 3.418400 3.391330 5.756095 5.772275 6.621830 2.171845 0.000000 2.958147 2.958016 5.183731 5.183799 5.979875 1.218272 1.218269 0.000000 2.702018 2.701962 3.998340 3.998352 4.495763 2.307781 2.307806 1.484112 0.000000 1.735371 4.014783 4.545527 2.716500 4.019351 3.149537 3.163184 2.470735 1.388036 0.000000 4.014822 1.735358 2.716469 4.545489 4.019312 3.163163 3.149614 2.470705 1.388030 2.436226 0.000000 4.546086 2.745747 1.734082 4.038552 2.719411 4.419661 4.410211 3.753280 2.398781 2.811449 1.399896 0.000000 2.745747 4.546036 4.038592 1.734078 2.719450 4.410083 4.419731 3.753288 2.398765 1.399898 2.811414 2.440018 0.000000 4.040127 4.040101 2.730985 2.730941 1.735158 4.918262 4.918386 4.244717 2.760605 2.423531 2.423503 1.404200 1.404211 0.000000 C6Cl5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4594,-2.6901,-.0016;-1.4593,2.69,.0015;1.7194,2.726,.0016;1.7193,-2.726,-.0017;3.2901,0,.0001;-3.2419,-.0177,1.0859;-3.2421,.0178,-1.0857;-2.6898,.0001,.0001;-1.2057,0,0;-.5402,-1.2181,-.0002;-.5402,1.2181,.0001;.8597,1.22,.0005;.8597,-1.22,-.0006;1.5549,0,0; 0.4453194 0.3946316 0.2159669 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. One-electron integral symmetry used in STVInt NBasis= 348 RedAO= T EigKep= 1.38D-06 NBF= 348 NBsUse= 346 1.00D-06 EigRej= 3.91D-07 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 354 354 354 354 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -2734.96199074557 -2734.96199075 1 2.728017922870e+03 -9.454618863978e+03 2.504559650296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246458491 LenY= 4246327006 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. Fock matrices will be formed incrementally for 20 cycles. PT252.200S 2022-12-14T23:08:49.000 -101.59623 -101.59622 -101.59103 -101.59103 -101.59063 -19.20600 -19.20598 -14.59751 -10.29961 -10.29961 -10.29736 -10.29565 -10.29557 -10.28851 -9.51067 -9.51067 -9.50554 -9.50554 -9.50519 -7.27586 -7.27586 -7.27068 -7.27068 -7.27032 -7.26524 -7.26524 -7.26473 -7.26473 -7.26029 -7.26029 -7.25998 -7.25947 -7.25947 -7.25908 -1.28449 -1.11144 -0.98592 -0.93998 -0.93145 -0.89501 -0.88191 -0.86250 -0.82019 -0.76304 -0.72689 -0.65815 -0.63745 -0.60078 -0.59546 -0.56326 -0.54537 -0.53433 -0.49882 -0.48925 -0.48318 -0.46387 -0.44882 -0.42393 -0.41397 -0.37738 -0.37518 -0.36871 -0.36634 -0.35919 -0.35913 -0.35607 -0.35542 -0.34659 -0.33603 -0.32601 -0.28588 -0.27935 -0.12057 -0.07609 -0.07350 -0.07180 -0.01748 -0.00614 0.00024 0.01731 0.02175 0.02667 0.02808 0.04383 0.04454 0.06070 0.06148 0.06658 0.07296 0.07366 0.07934 0.08323 0.08525 0.09311 0.09629 0.10163 0.10663 0.10898 0.11163 0.12540 0.13264 0.13471 0.13964 0.14404 0.14916 0.15432 0.15590 0.15709 0.16597 0.16748 0.18460 0.18805 0.19269 0.19469 0.20463 0.20735 0.21458 0.21892 0.21919 0.21972 0.22981 0.23145 0.23571 0.24402 0.25832 0.26798 0.27062 0.27273 0.27332 0.28046 0.28622 0.28666 0.29129 0.29431 0.30438 0.30606 0.33810 0.36727 0.37151 0.38230 0.40739 0.41431 0.41663 0.42071 0.42720 0.43110 0.44174 0.44496 0.45257 0.45462 0.46653 0.46920 0.46978 0.47944 0.48154 0.48276 0.49277 0.49535 0.51021 0.54304 0.55978 0.57796 0.58091 0.59278 0.59404 0.60044 0.60103 0.60877 0.63440 0.64079 0.66447 0.73120 0.76052 0.77204 0.77754 0.77831 0.79641 0.81929 0.82156 0.82356 0.82535 0.82786 0.83093 0.83951 0.84175 0.84305 0.84790 0.84867 0.86942 0.87422 0.87707 0.89390 0.89535 0.90701 0.90972 0.91891 0.92306 0.93174 0.94087 0.94715 0.94847 0.96813 0.98018 1.02298 1.03891 1.04463 1.04971 1.06335 1.07526 1.11287 1.14118 1.14923 1.15703 1.17129 1.19105 1.19725 1.22295 1.24936 1.25732 1.26200 1.26884 1.27906 1.28130 1.28216 1.29667 1.33467 1.37722 1.38953 1.44278 1.46919 1.48881 1.54759 1.63532 1.63913 1.65918 1.67341 1.72305 1.72852 1.74240 1.76198 1.78239 1.78947 1.82496 1.85770 1.86736 1.93289 1.95620 2.06278 2.09409 2.18370 2.21234 2.21320 2.21758 2.23131 2.23332 2.24925 2.26152 2.26243 2.28734 2.31345 2.32122 2.34353 2.37760 2.38412 2.40196 2.42219 2.44289 2.45902 2.49368 2.50413 2.55453 2.58225 2.59883 2.63401 2.65631 2.71950 2.72338 2.74702 2.76636 2.82554 2.83392 2.84860 2.85061 3.02754 3.04097 3.06321 3.10229 3.11606 3.12047 3.15870 3.22330 3.27465 3.29557 3.35564 3.45022 3.50335 3.52401 3.59030 3.66606 3.80082 3.84964 3.89754 3.90364 4.45577 4.64867 4.78670 4.95023 5.00827 5.04630 5.13976 5.64321 6.20143 9.69171 9.77266 9.78409 9.79516 9.79876 23.22554 23.75935 23.77382 23.90963 23.92250 24.01007 25.74955 25.76954 25.82019 25.83421 25.91649 26.05371 26.06259 26.15592 26.17508 26.28245 26.41708 26.51342 26.68241 26.73871 27.02048 35.36134 49.86513 49.93163 215.67568 215.76653 215.78049 215.79298 215.79676 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl O O N C C C C C C 0.397439 0.397439 0.661725 0.661732 0.600851 0.004440 0.004463 0.036860 -2.032362 0.066359 0.066003 -0.226110 -0.226007 -0.412831 -0.00000 3.4829 0.0001 -0.0002 3.4829 -125.8382 -108.3385 -116.1566 -0.0001 0.0005 0.0764 -9.0605 8.4393 0.6212 -0.0001 0.0005 0.0764 59.0169 0.0009 -0.0005 -7.8538 -0.0000 -0.0005 7.6060 -0.0000 0.0001 -0.2355 -2985.7547 -2383.9915 -206.3313 -0.0015 0.0037 0.0011 0.0466 0.0026 0.0168 -833.4831 -546.7496 -461.1079 0.7536 0.0008 0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-DEPAZ20 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction quintozene CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2734.9619907 RMSD=8.442e-09 Dipole=1.3702955,0.0002406,0.0001801 Quadrupole=-6.7362313,6.2659026,0.4703287,-0.0024974,-0.0009264,0.2293529 PG=C01 [X(C6Cl5N1O2)] 0 -1.4804586197 2.6885406376 0.0814818195 0 -1.479321327 -2.6890905913 -0.0815856501 0 1.699384797 -2.7244072115 -0.082564911 0 1.698276004 2.7251055523 0.0827912819 0 3.2695909757 0.0006864754 0.0001588195 0 -3.2623595606 0.0493646902 -1.0851156284 0 -3.2626644601 -0.0506765996 1.0844236041 0 -2.7102836917 -0.0006011192 -0.0002641441 0 -1.2261716613 -0.0002488971 -0.0000673556 0 -0.5609843795 1.2174716063 0.0363490638 0 -0.5604405887 -1.2176687174 -0.0363731301 0 0.8394548527 -1.2192627682 -0.0367315915 0 0.838912123 1.2196445612 0.0368668177 0 1.5344330938 0.0003382073 0.0000936245 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C6Cl5NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4805,2.6885,.0815;-1.4793,-2.6891,-.0816;1.6994,-2.7244,-.0826;1.6983,2.7251,.0828;3.2696,.0007,.0002;-3.2624,.0494,-1.0851;-3.2627,-.0507,1.0844;-2.7103,-.0006,-.0003;-1.2262,-.0002,-.0001;-.561,1.2175,.0363;-.5604,-1.2177,-.0364;.8395,-1.2193,-.0367;.8389,1.2196,.0369;1.5344,.0003,.0001; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/quintozene/gaussian/octanol/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum quintozene CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 16 16 14 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 0 0 2 0 0 0 0 0 0 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 362 A 348 A 348 589 362 72 72 1487.0987008272 14 14 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0191292498 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.380103 0.000000 6.279994 3.178902 0.000000 3.178945 6.279941 5.452021 0.000000 5.458401 5.458365 3.146192 3.146159 0.000000 3.391367 3.418397 5.772160 5.755997 6.621674 0.000000 3.418400 3.391330 5.756095 5.772275 6.621830 2.171845 0.000000 2.958147 2.958016 5.183731 5.183799 5.979875 1.218272 1.218269 0.000000 2.702018 2.701962 3.998340 3.998352 4.495763 2.307781 2.307806 1.484112 0.000000 1.735371 4.014783 4.545527 2.716500 4.019351 3.149537 3.163184 2.470735 1.388036 0.000000 4.014822 1.735358 2.716469 4.545489 4.019312 3.163163 3.149614 2.470705 1.388030 2.436226 0.000000 4.546086 2.745747 1.734082 4.038552 2.719411 4.419661 4.410211 3.753280 2.398781 2.811449 1.399896 0.000000 2.745747 4.546036 4.038592 1.734078 2.719450 4.410083 4.419731 3.753288 2.398765 1.399898 2.811414 2.440018 0.000000 4.040127 4.040101 2.730985 2.730941 1.735158 4.918262 4.918386 4.244717 2.760605 2.423531 2.423503 1.404200 1.404211 0.000000 C6Cl5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4594,-2.6901,-.0016;-1.4593,2.69,.0015;1.7194,2.726,.0016;1.7193,-2.726,-.0017;3.2901,0,.0001;-3.2419,-.0177,1.0859;-3.2421,.0178,-1.0857;-2.6898,.0001,.0001;-1.2057,0,0;-.5402,-1.2181,-.0002;-.5402,1.2181,.0001;.8597,1.22,.0005;.8597,-1.22,-.0006;1.5549,0,0; 0.4453194 0.3946316 0.2159669 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. One-electron integral symmetry used in STVInt NBasis= 348 RedAO= T EigKep= 1.38D-06 NBF= 348 NBsUse= 346 1.00D-06 EigRej= 3.91D-07 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 354 354 354 354 354 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -2734.96199074557 -2734.96199075 1 2.728017922870e+03 -9.454618863978e+03 2.504559650296e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246458491 LenY= 4246327006 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. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.4407 360.35 0.0001 0.000 67 73 0.13398 69 73 -0.22311 71 73 0.65516 -2734.83554901 2 Singlet-A 3.5323 351.00 0.0000 0.000 72 73 0.70662 3 Singlet-A 4.4746 277.09 0.0000 0.000 63 73 -0.15221 67 73 0.45365 69 73 -0.44359 71 73 -0.25659 4 Singlet-A 4.4873 276.30 0.0008 0.000 61 73 0.19069 66 73 0.58910 68 73 0.33374 5 Singlet-A 4.5829 270.54 0.0084 0.000 71 75 0.43956 72 74 0.55187 6 Singlet-A 4.6528 266.47 0.0000 0.000 72 76 0.70346 7 Singlet-A 4.8236 257.03 0.0000 0.000 71 76 0.70313 8 Singlet-A 4.9759 249.17 0.0001 0.000 64 73 -0.15962 70 73 0.68742 9 Singlet-A 5.1416 241.14 0.0127 0.000 71 74 -0.45333 72 75 0.53925 10 Singlet-A 5.2314 237.00 0.0000 0.000 63 73 -0.10250 67 73 0.48490 69 73 0.49929 PT6603.800S 2022-12-14T23:13:27.000 -101.59623 -101.59622 -101.59103 -101.59103 -101.59063 -19.20600 -19.20598 -14.59751 -10.29961 -10.29961 -10.29736 -10.29565 -10.29557 -10.28851 -9.51067 -9.51067 -9.50554 -9.50554 -9.50519 -7.27586 -7.27586 -7.27068 -7.27068 -7.27032 -7.26524 -7.26524 -7.26473 -7.26473 -7.26029 -7.26029 -7.25998 -7.25947 -7.25947 -7.25908 -1.28449 -1.11144 -0.98592 -0.93998 -0.93145 -0.89501 -0.88191 -0.86250 -0.82019 -0.76304 -0.72689 -0.65815 -0.63745 -0.60078 -0.59546 -0.56326 -0.54537 -0.53433 -0.49882 -0.48925 -0.48318 -0.46387 -0.44882 -0.42393 -0.41397 -0.37738 -0.37518 -0.36871 -0.36634 -0.35919 -0.35913 -0.35607 -0.35542 -0.34659 -0.33603 -0.32601 -0.28588 -0.27935 -0.12057 -0.07609 -0.07350 -0.07180 -0.01748 -0.00614 0.00024 0.01731 0.02175 0.02667 0.02808 0.04383 0.04454 0.06070 0.06148 0.06658 0.07296 0.07366 0.07934 0.08323 0.08525 0.09311 0.09629 0.10163 0.10663 0.10898 0.11163 0.12540 0.13264 0.13471 0.13964 0.14404 0.14916 0.15432 0.15590 0.15709 0.16597 0.16748 0.18460 0.18805 0.19269 0.19469 0.20463 0.20735 0.21458 0.21892 0.21919 0.21972 0.22981 0.23145 0.23571 0.24402 0.25832 0.26798 0.27062 0.27273 0.27332 0.28046 0.28622 0.28666 0.29129 0.29431 0.30438 0.30606 0.33810 0.36727 0.37151 0.38230 0.40739 0.41431 0.41663 0.42071 0.42720 0.43110 0.44174 0.44496 0.45257 0.45462 0.46653 0.46920 0.46978 0.47944 0.48154 0.48276 0.49277 0.49535 0.51021 0.54304 0.55978 0.57796 0.58091 0.59278 0.59404 0.60044 0.60103 0.60877 0.63440 0.64079 0.66447 0.73120 0.76052 0.77204 0.77754 0.77831 0.79641 0.81929 0.82156 0.82356 0.82535 0.82786 0.83093 0.83951 0.84175 0.84305 0.84790 0.84867 0.86942 0.87422 0.87707 0.89390 0.89535 0.90701 0.90972 0.91891 0.92306 0.93174 0.94087 0.94715 0.94847 0.96813 0.98018 1.02298 1.03891 1.04463 1.04971 1.06335 1.07526 1.11287 1.14118 1.14923 1.15703 1.17129 1.19105 1.19725 1.22295 1.24936 1.25732 1.26200 1.26884 1.27906 1.28130 1.28216 1.29667 1.33467 1.37722 1.38953 1.44278 1.46919 1.48881 1.54759 1.63532 1.63913 1.65918 1.67341 1.72305 1.72852 1.74240 1.76198 1.78239 1.78947 1.82496 1.85770 1.86736 1.93289 1.95620 2.06278 2.09409 2.18370 2.21234 2.21320 2.21758 2.23131 2.23332 2.24925 2.26152 2.26243 2.28734 2.31345 2.32122 2.34353 2.37760 2.38412 2.40196 2.42219 2.44289 2.45902 2.49368 2.50413 2.55453 2.58225 2.59883 2.63401 2.65631 2.71950 2.72338 2.74702 2.76636 2.82554 2.83392 2.84860 2.85061 3.02754 3.04097 3.06321 3.10229 3.11606 3.12047 3.15870 3.22330 3.27465 3.29557 3.35564 3.45022 3.50335 3.52401 3.59030 3.66606 3.80082 3.84964 3.89754 3.90364 4.45577 4.64867 4.78670 4.95023 5.00827 5.04630 5.13976 5.64321 6.20143 9.69171 9.77266 9.78409 9.79516 9.79876 23.22554 23.75935 23.77382 23.90963 23.92250 24.01007 25.74955 25.76954 25.82019 25.83421 25.91649 26.05371 26.06259 26.15592 26.17508 26.28245 26.41708 26.51342 26.68241 26.73871 27.02048 35.36134 49.86513 49.93163 215.67568 215.76653 215.78049 215.79298 215.79676 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl O O N C C C C C C 0.397439 0.397439 0.661725 0.661732 0.600851 0.004440 0.004463 0.036860 -2.032362 0.066359 0.066003 -0.226110 -0.226007 -0.412831 -0.00000 3.4829 0.0001 -0.0002 3.4829 -125.8382 -108.3385 -116.1566 -0.0001 0.0005 0.0764 -9.0605 8.4393 0.6212 -0.0001 0.0005 0.0764 59.0169 0.0009 -0.0005 -7.8538 -0.0000 -0.0005 7.6060 -0.0000 0.0001 -0.2355 -2985.7547 -2383.9915 -206.3313 -0.0015 0.0037 0.0011 0.0466 0.0026 0.0168 -833.4831 -546.7496 -461.1079 0.7536 0.0008 0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-DEPAZ20 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum quintozene CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2734.9619907 RMSD=8.544e-09 PG=C01 [X(C6Cl5N1O2)] 0 -1.4804586197 2.6885406376 0.0814818195 0 -1.479321327 -2.6890905913 -0.0815856501 0 1.699384797 -2.7244072115 -0.082564911 0 1.698276004 2.7251055523 0.0827912819 0 3.2695909757 0.0006864754 0.0001588195 0 -3.2623595606 0.0493646902 -1.0851156284 0 -3.2626644601 -0.0506765996 1.0844236041 0 -2.7102836917 -0.0006011192 -0.0002641441 0 -1.2261716613 -0.0002488971 -0.0000673556 0 -0.5609843795 1.2174716063 0.0363490638 0 -0.5604405887 -1.2176687174 -0.0363731301 0 0.8394548527 -1.2192627682 -0.0367315915 0 0.838912123 1.2196445612 0.0368668177 0 1.5344330938 0.0003382073 0.0000936245 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C6Cl5NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4805,2.6885,.0815;-1.4793,-2.6891,-.0816;1.6994,-2.7244,-.0826;1.6983,2.7251,.0828;3.2696,.0007,.0002;-3.2624,.0494,-1.0851;-3.2627,-.0507,1.0844;-2.7103,-.0006,-.0003;-1.2262,-.0002,-.0001;-.561,1.2175,.0363;-.5604,-1.2177,-.0364;.8395,-1.2193,-.0367;.8389,1.2196,.0369;1.5344,.0003,.0001; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/quintozene/gaussian/octanol/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point quintozene CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 35 16 16 14 12 12 12 12 12 12 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 3 3 3 3 3 0 0 2 0 0 0 0 0 0 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 670 A 586 A 586 897 670 72 72 1487.0987008272 14 14 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0191292498 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.380103 0.000000 6.279994 3.178902 0.000000 3.178945 6.279941 5.452021 0.000000 5.458401 5.458365 3.146192 3.146159 0.000000 3.391367 3.418397 5.772160 5.755997 6.621674 0.000000 3.418400 3.391330 5.756095 5.772275 6.621830 2.171845 0.000000 2.958147 2.958016 5.183731 5.183799 5.979875 1.218272 1.218269 0.000000 2.702018 2.701962 3.998340 3.998352 4.495763 2.307781 2.307806 1.484112 0.000000 1.735371 4.014783 4.545527 2.716500 4.019351 3.149537 3.163184 2.470735 1.388036 0.000000 4.014822 1.735358 2.716469 4.545489 4.019312 3.163163 3.149614 2.470705 1.388030 2.436226 0.000000 4.546086 2.745747 1.734082 4.038552 2.719411 4.419661 4.410211 3.753280 2.398781 2.811449 1.399896 0.000000 2.745747 4.546036 4.038592 1.734078 2.719450 4.410083 4.419731 3.753288 2.398765 1.399898 2.811414 2.440018 0.000000 4.040127 4.040101 2.730985 2.730941 1.735158 4.918262 4.918386 4.244717 2.760605 2.423531 2.423503 1.404200 1.404211 0.000000 C6Cl5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.33469999999994 AuxInfo=1/0/N:9;10;11;12;13;14;1;2;3;4;5;8;6;7/rA:14nCl0Cl0Cl0Cl0Cl0O0O0N0C0C0C0C0C0C0/rB:;;;;;;;;;;;;;/rC:-1.4594,-2.6901,-.0016;-1.4593,2.69,.0015;1.7194,2.726,.0016;1.7193,-2.726,-.0017;3.2901,0,.0001;-3.2419,-.0177,1.0859;-3.2421,.0178,-1.0857;-2.6898,.0001,.0001;-1.2057,0,0;-.5402,-1.2181,-.0002;-.5402,1.2181,.0001;.8597,1.22,.0005;.8597,-1.22,-.0006;1.5549,0,0; 0.4453194 0.3946316 0.2159669 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. One-electron integral symmetry used in STVInt NBasis= 586 RedAO= T EigKep= 1.64D-06 NBF= 586 NBsUse= 582 1.00D-06 EigRej= 9.48D-07 NBFU= 582 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 656 656 656 656 656 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -2734.96202971567 -2734.99192184369 -0.029892128020 -2735.02093072465 -0.029008880963 -2735.02228334697 -0.001352622322 -2735.02239998651 -0.000116639536 -2735.02240266404 -0.000002677531 -2735.02240390645 -0.000001242409 -2735.02240393824 -0.000000031786 -2735.02240394816 -0.000000009929 -2735.02240394885 -0.000000000689 -2735.02240394888 -0.000000000026 -2735.02240394890 -0.000000000016 -2735.02240395 12 2.727755294001e+03 -9.454988321328e+03 2.505131323311e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245813259 LenY= 4245363689 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. Fock matrices will be formed incrementally for 20 cycles. PT7229S 2022-12-14T23:18:30.000 -101.59301 -101.59301 -101.58802 -101.58802 -101.58757 -19.20385 -19.20385 -14.59423 -10.29579 -10.29577 -10.29348 -10.29189 -10.29180 -10.28476 -9.50755 -9.50753 -9.50258 -9.50257 -9.50214 -7.27195 -7.27194 -7.26692 -7.26692 -7.26648 -7.26258 -7.26258 -7.26199 -7.26199 -7.25777 -7.25777 -7.25738 -7.25694 -7.25694 -7.25648 -1.27758 -1.10533 -0.98055 -0.93474 -0.92623 -0.89027 -0.87737 -0.85823 -0.81591 -0.75934 -0.72302 -0.65422 -0.63436 -0.59633 -0.59218 -0.56132 -0.54128 -0.53089 -0.49527 -0.48551 -0.48119 -0.45997 -0.44481 -0.42245 -0.41226 -0.37610 -0.37297 -0.36657 -0.36486 -0.35776 -0.35692 -0.35377 -0.35355 -0.34440 -0.33467 -0.32381 -0.28379 -0.27731 -0.11675 -0.07593 -0.07412 -0.07141 -0.01838 -0.00714 -0.00158 0.01539 0.01973 0.02486 0.02630 0.04336 0.04347 0.05738 0.05904 0.06518 0.06701 0.07080 0.07679 0.08062 0.08289 0.08953 0.09257 0.09605 0.10198 0.10663 0.10729 0.12320 0.13056 0.13132 0.13642 0.14073 0.14485 0.14936 0.14961 0.15153 0.15653 0.16356 0.16966 0.17024 0.17573 0.18312 0.18324 0.19622 0.19790 0.20084 0.20781 0.21080 0.21306 0.21623 0.22179 0.23024 0.23157 0.24107 0.25099 0.25321 0.25728 0.26397 0.26587 0.26742 0.27018 0.27801 0.27823 0.28859 0.28904 0.28932 0.29729 0.30335 0.31570 0.31778 0.32268 0.32499 0.32735 0.34348 0.34530 0.35650 0.36780 0.36907 0.36982 0.37657 0.37890 0.38092 0.39349 0.39645 0.40013 0.40831 0.40969 0.41523 0.42034 0.42373 0.43049 0.43313 0.43592 0.44081 0.45027 0.45107 0.46711 0.47046 0.47442 0.47926 0.49182 0.49490 0.50152 0.52590 0.52828 0.52977 0.54103 0.55791 0.55804 0.57341 0.58134 0.58954 0.59047 0.59542 0.59755 0.59949 0.60173 0.61055 0.61218 0.61445 0.61524 0.62974 0.63291 0.64729 0.68005 0.68941 0.69693 0.71024 0.73732 0.74160 0.74445 0.75530 0.77729 0.78122 0.78226 0.81028 0.83053 0.83246 0.84127 0.87147 0.87334 0.90251 0.91618 0.93412 0.93870 0.93913 0.95121 0.96457 0.96913 0.97762 0.98051 0.98829 1.01159 1.02294 1.02850 1.02930 1.03142 1.05686 1.06900 1.08563 1.08752 1.08757 1.09462 1.10040 1.10192 1.10409 1.11688 1.12660 1.12777 1.13418 1.13716 1.13967 1.14589 1.15054 1.16005 1.16629 1.17035 1.17698 1.17722 1.17834 1.19192 1.19330 1.20335 1.21608 1.22434 1.25074 1.25898 1.27942 1.28345 1.28697 1.29556 1.30728 1.30886 1.31777 1.32684 1.33052 1.33335 1.35107 1.35787 1.37661 1.38519 1.38740 1.39622 1.40454 1.41455 1.43576 1.44258 1.45860 1.47952 1.49418 1.49699 1.51533 1.51871 1.53322 1.53660 1.54202 1.57026 1.58658 1.59193 1.59346 1.61198 1.61596 1.67382 1.70062 1.71819 1.76223 1.79782 1.80766 1.81371 1.82027 1.84562 1.87839 1.89606 1.91607 1.93209 1.94629 2.01978 2.02395 2.02632 2.04334 2.04428 2.04546 2.04966 2.05096 2.06705 2.07222 2.07464 2.08036 2.09179 2.09734 2.10094 2.10311 2.10612 2.11834 2.12034 2.14000 2.16139 2.16958 2.17272 2.19520 2.19673 2.21092 2.21591 2.23370 2.24050 2.24887 2.24888 2.25864 2.25930 2.28030 2.28184 2.30345 2.30778 2.33324 2.36173 2.38192 2.38429 2.39705 2.40762 2.42820 2.46848 2.49788 2.51263 2.53043 2.53318 2.54936 2.55874 2.57702 2.60278 2.61755 2.62999 2.63258 2.66276 2.66635 2.69153 2.69777 2.71670 2.76378 2.77180 2.77834 2.78904 2.79116 2.80860 2.82898 2.86182 2.87591 2.87767 2.89127 2.92177 2.92222 2.94651 2.95037 2.97496 2.99446 3.06690 3.07043 3.13002 3.13403 3.16131 3.17586 3.18478 3.18984 3.19270 3.22004 3.22239 3.24802 3.25561 3.25768 3.27846 3.29483 3.30584 3.35018 3.37805 3.40363 3.41167 3.42285 3.45076 3.47628 3.48051 3.52619 3.54106 3.56013 3.59858 3.60912 3.61091 3.61371 3.62359 3.69075 3.73071 3.73426 3.76509 3.84488 3.85420 3.86587 3.96393 3.96491 3.99965 4.01307 4.04595 4.08015 4.08669 4.09536 4.10908 4.20201 4.22304 4.24139 4.26042 4.27288 4.33645 4.35542 4.43031 4.44172 4.52332 4.57783 4.58210 4.69596 4.77369 4.80191 4.82152 4.94793 4.95442 4.98761 4.99649 5.03324 5.03635 5.05118 5.05205 5.09338 5.11026 5.12079 5.13205 5.14280 5.16129 5.17259 5.18336 5.20214 5.21069 5.22216 5.22289 5.24699 5.25148 5.26368 5.26635 5.26733 5.31260 5.31823 5.32469 5.38079 5.38918 5.39871 5.44931 5.46449 5.54556 5.55845 5.62854 5.63105 5.69331 5.73904 5.79027 5.79301 5.86760 5.89066 5.91966 6.09840 6.22361 6.33627 6.36776 6.49241 7.03636 7.05179 7.07268 7.07452 7.11543 7.14233 7.16470 7.22368 7.23768 7.25405 7.33688 7.35423 7.36756 7.37756 7.39980 7.55405 7.55784 7.58765 7.62463 7.77811 7.80695 7.80944 7.82599 7.83170 7.85866 7.87431 7.98848 8.16154 8.18431 8.29941 8.31987 8.46550 9.28444 9.91882 9.97533 10.08625 10.10049 10.33402 10.35898 10.37981 10.71648 11.03462 11.16889 14.26296 14.29138 14.29329 14.31276 14.55507 14.60209 14.63722 14.86244 14.95866 15.38084 23.69891 24.77761 24.78738 25.21920 25.24945 25.64316 25.83933 25.90061 26.05480 26.11250 26.65244 26.69735 26.91267 27.10334 27.11684 27.19882 27.89772 28.22284 28.45666 28.64224 28.85484 36.15083 50.29361 50.45756 215.92666 215.98212 216.08655 216.10456 216.45664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl Cl O O N C C C C C C -0.359928 -0.359952 -0.168065 -0.168078 -0.176328 -0.466266 -0.466239 0.379664 -1.244987 1.069315 1.068872 0.503133 0.502787 -0.113929 -0.00000 3.3382 0.0001 -0.0002 3.3382 -124.7320 -107.9698 -115.1690 -0.0001 0.0005 0.0681 -8.7750 7.9871 0.7879 -0.0001 0.0005 0.0681 55.1435 0.0009 -0.0004 -7.7195 -0.0000 -0.0005 6.5840 -0.0000 0.0001 -0.2118 -2962.7474 -2379.0951 -203.4129 -0.0014 0.0039 0.0010 0.0180 0.0022 0.0021 -832.5221 -539.3966 -458.1153 0.6687 0.0008 0.0005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ20 APULGAR 2022-12-14T00:00:00.000 0 Single Point quintozene CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2735.0224039 RMSD=5.624e-09 Dipole=1.3133662,0.0002296,0.0001752 Quadrupole=-6.5240093,5.9304751,0.5935342,-0.0024005,-0.0009084,0.2095594 PG=C01 [X(C6Cl5N1O2)] 0 -1.4804586197 2.6885406376 0.0814818195 0 -1.479321327 -2.6890905913 -0.0815856501 0 1.699384797 -2.7244072115 -0.082564911 0 1.698276004 2.7251055523 0.0827912819 0 3.2695909757 0.0006864754 0.0001588195 0 -3.2623595606 0.0493646902 -1.0851156284 0 -3.2626644601 -0.0506765996 1.0844236041 0 -2.7102836917 -0.0006011192 -0.0002641441 0 -1.2261716613 -0.0002488971 -0.0000673556 0 -0.5609843795 1.2174716063 0.0363490638 0 -0.5604405887 -1.2176687174 -0.0363731301 0 0.8394548527 -1.2192627682 -0.0367315915 0 0.838912123 1.2196445612 0.0368668177 0 1.5344330938 0.0003382073 0.0000936245