Gaussian 16 GINC-VELLON APULGAR Optimization bromoxynil CONF1 water EM64L-G16RevC.01 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 14 14 65 65 312 (5D, 7F) 6-311+G(d,p) 36 36 C1[X(C7H3Br2NO)] C1[X(C7H3Br2NO)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 273.8889999999999 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.8195,.8355,.0018;-2.8484,.8053,.0014;.0818,1.9469,.0023;.0046,-4.7519,.0106;-.0048,.6222,.0006;.0015,-2.1755,-.005;1.1955,-.1031,-.0002;-1.2005,-.1083,-.0004;1.209,-1.4809,-.0029;-1.2073,-1.4891,-.003;.0041,-3.5984,-.0016;2.1424,-2.0272,-.0028;-2.1378,-2.0407,-.003;-.7755,2.3926,.0023; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5011675/Gau-9858.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5011675/" chk=/home/apulgar/almacen/pesticidas/6_herbicides/bromoxynil/gaussian/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 bromoxynil CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 16 14 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 1.8757 1.8842 1.3274 0.9663 1.1536 1.4024 1.4012 1.393 1.3901 1.4229 1.3779 1.3808 1.0816 1.0817 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 5 3 3 7 9 9 10 1 1 5 2 2 5 6 6 7 6 6 8 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 7 8 8 10 11 11 5 9 9 5 10 10 7 12 12 8 13 13 113.732 117.4003 125.1659 117.4337 120.4999 119.8057 119.6935 118.8326 119.466 121.7014 119.5716 118.7222 121.7061 119.3508 119.751 120.8982 119.308 119.7508 120.9412 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 A20 A21 4 4 11 11 6 6 13 13 -1 -2 179.9174 estimate D2E/DX2|estimate D2E/DX2 179.4099 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 14 14 3 3 8 8 3 3 7 7 10 10 11 11 9 9 11 11 1 1 5 5 2 2 5 5 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 7 8 1 9 1 9 2 10 2 10 7 12 7 12 8 13 8 13 6 12 6 12 6 13 6 13 179.9728 -0.0272 0.0257 -179.9532 -179.9743 0.0468 -0.0247 179.9547 179.9753 -0.0453 -0.0646 179.9006 -179.7185 0.2467 0.066 -179.8992 179.7202 -0.245 -179.9718 0.0635 0.007 -179.9577 179.9696 -0.0656 -0.0099 179.9548 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 327 A 312 A 536 327 1110.1683942746 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= 312 RedAO= T EigKep= 1.68D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 6 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02088 0.02186 0.02195 0.02199 0.02211 0.02256 0.02258 0.02290 0.02304 0.02651 0.06819 0.08687 0.14976 0.15981 0.16013 0.19104 0.20146 0.22690 0.23518 0.24152 0.24873 0.25000 0.25869 0.27310 0.35720 0.35803 0.38928 0.42036 0.43769 0.45333 0.46704 0.47559 0.49347 0.51989 0.54246 1.31553 -3.63330976e-07 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 3.61117 3.62586 2.54535 1.83199 2.18856 2.65917 2.65835 2.64788 2.64412 2.69199 2.61378 2.61571 2.04411 2.04419 1.94860 2.06577 2.16940 2.04802 2.10203 2.09052 2.09063 2.07990 2.07914 2.12414 2.07728 2.07543 2.13047 2.08390 2.09362 2.10567 2.07780 2.09687 2.10852 3.14224 3.14165 3.14143 -0.00016 -0.00004 3.14155 3.14156 -0.00004 0.00004 -3.14155 -3.14155 0.00004 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 -3.14158 0.00001 0.00001 -3.14158 3.14158 -0.00001 -0.00002 3.14158 0.00000 0.00001 0.00020 -0.00004 -0.00014 -0.00012 0.00005 -0.00005 0.00003 0.00002 0.00011 0.00002 -0.00000 0.00001 -0.00005 -0.00008 -0.00002 0.00010 0.00002 0.00001 -0.00003 0.00006 0.00000 -0.00006 0.00008 -0.00002 -0.00007 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 -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 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 -0.00005 -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 0.00004 0.00009 0.00046 -0.00007 -0.00011 -0.00034 0.00007 -0.00012 0.00009 0.00004 0.00022 0.00001 -0.00002 0.00001 -0.00040 -0.00030 -0.00009 0.00039 0.00010 0.00003 -0.00012 0.00025 -0.00002 -0.00023 0.00032 -0.00009 -0.00023 0.00001 -0.00001 -0.00000 -0.00003 -0.00016 0.00019 0.00002 -0.00002 0.00005 0.00004 0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00006 0.00010 0.00045 -0.00007 -0.00011 -0.00033 0.00008 -0.00012 0.00009 0.00004 0.00023 0.00001 -0.00002 0.00001 -0.00040 -0.00029 -0.00010 0.00039 0.00010 0.00002 -0.00012 0.00026 -0.00002 -0.00024 0.00032 -0.00008 -0.00024 0.00002 -0.00001 -0.00000 -0.00003 -0.00016 0.00019 -0.00013 -0.00007 0.00005 0.00004 0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 3.61123 3.62596 2.54580 1.83193 2.18845 2.65884 2.65843 2.64777 2.64421 2.69203 2.61400 2.61573 2.04409 2.04420 1.94820 2.06548 2.16930 2.04841 2.10213 2.09054 2.09051 2.08016 2.07913 2.12390 2.07760 2.07535 2.13023 2.08392 2.09360 2.10566 2.07777 2.09671 2.10871 3.14211 3.14159 3.14148 -0.00013 -0.00002 3.14157 3.14158 -0.00001 0.00002 -3.14157 -3.14158 0.00001 -0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 -3.14158 0.00000 0.00001 -3.14159 3.14159 -0.00001 -0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000047 0.000532 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.816651e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 1.911 1.9187 1.3469 0.9694 1.1581 1.4072 1.4067 1.4012 1.3992 1.4245 1.3832 1.3842 1.0817 1.0817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 5 3 3 7 9 9 10 1 1 5 2 2 5 6 6 7 6 6 8 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 7 8 8 10 11 11 5 9 9 5 10 10 7 12 12 8 13 13 111.6465 118.3598 124.2975 117.3427 120.4377 119.7778 119.7845 119.1694 119.1261 121.7045 119.0194 118.9133 122.0672 119.3988 119.9554 120.6457 119.049 120.1416 120.8093 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 4 11 6 13 -1 180.0369 -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 14 14 3 3 8 8 3 3 7 7 10 10 11 11 9 9 11 11 1 1 5 5 2 2 5 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 7 8 1 9 1 9 2 10 2 10 7 12 7 12 8 13 8 13 6 12 6 12 6 13 6 179.9908 -0.0093 -0.0022 179.9976 179.9979 -0.0023 0.0024 -179.9974 -179.9977 0.0025 0.0008 -179.999 179.9999 0.0 -0.0007 -180.0009 180.0003 0.0 -179.9995 0.0003 0.0007 -179.9994 179.9992 -0.0006 -0.001 -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 -0.0136147806 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.8195,.8355,.0018;-2.8484,.8053,.0014;.0818,1.9469,.0023;.0046,-4.7519,.0107;-.0048,.6222,.0006;.0015,-2.1755,-.0049;1.1955,-.1031,-.0002;-1.2005,-.1083,-.0004;1.209,-1.4809,-.0029;-1.2073,-1.4891,-.003;.0041,-3.5984,-.0016;2.1424,-2.0272,-.0028;-2.1378,-2.0407,-.003;-.7755,2.3926,.0023; 0.000000 5.667915 0.000000 2.954650 3.144684 0.000000 6.256467 6.246767 6.699254 0.000000 2.832341 2.849420 1.327449 5.374202 0.000000 4.123977 4.123956 4.123163 2.576478 2.797769 0.000000 1.875675 4.144628 2.332910 4.799030 1.402442 2.391811 0.000000 4.129279 1.884166 2.422386 4.797478 1.401183 2.391289 2.396011 0.000000 2.821281 4.657103 3.608351 3.485731 2.428288 1.392976 1.377943 2.773013 0.000000 4.649588 2.820873 3.669823 3.480654 2.429752 1.390104 2.773913 1.380824 2.416265 0.000000 5.252248 5.246829 5.545831 1.153584 4.220677 1.422917 3.692848 3.692164 2.436290 2.432434 0.000000 2.941723 5.738548 4.476554 3.463318 3.410328 2.146019 2.144555 3.854523 1.081563 3.392649 2.653488 0.000000 5.731184 2.933335 4.563641 3.455534 3.411812 2.143511 3.855513 2.147678 3.393194 1.081656 2.648417 4.280175 0.000000 3.917696 2.610842 0.966254 7.187038 1.930854 4.633762 3.180129 2.536785 4.352293 3.905678 6.041567 5.296160 4.637884 0.000000 C7H3Br2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.8334,-.9107,.0008;2.8345,-.9137,.0004;-.1023,-2.0381,.0013;.0142,4.6601,.0097;-.0079,-.714,-.0003;.0022,2.0837,-.0059;-1.204,.0183,-.0012;1.192,.0095,-.0013;-1.2093,1.3962,-.0038;1.2069,1.3902,-.004;.0079,3.5066,-.0026;-2.1395,1.948,-.0038;2.1406,1.9363,-.004;.7523,-2.4889,.0014; 0.6589291 0.3751633 0.2390566 -482.85721 -482.84489 -62.51015 -62.49782 -56.33047 -56.32657 -56.32655 -56.31823 -56.31432 -56.31406 -19.18814 -14.32882 -10.28570 -10.25635 -10.25141 -10.23169 -10.23124 -10.21664 -10.21481 -8.72007 -8.70775 -6.55149 -6.53949 -6.53857 -6.53828 -6.52631 -6.52558 -2.66249 -2.65878 -2.65851 -2.65044 -2.64828 -2.64825 -2.64671 -2.64618 -2.63568 -2.63568 -1.11194 -0.93545 -0.91228 -0.85844 -0.83032 -0.77693 -0.75273 -0.68531 -0.64418 -0.59159 -0.56103 -0.53455 -0.46806 -0.46694 -0.45223 -0.43991 -0.42531 -0.41134 -0.39189 -0.38359 -0.36660 -0.36051 -0.35838 -0.32329 -0.31785 -0.30405 -0.26749 -0.25542 -0.06209 -0.04926 -0.04016 -0.01167 -0.00840 0.01078 0.01541 0.01880 0.03418 0.03688 0.03947 0.04833 0.05356 0.05479 0.06139 0.06697 0.07035 0.07408 0.07844 0.09561 0.09691 0.10974 0.11468 0.11654 0.12096 0.12398 0.12951 0.14469 0.14533 0.16138 0.16416 0.16451 0.16765 0.17601 0.18768 0.18850 0.19184 0.20903 0.21495 0.22143 0.22476 0.23067 0.23763 0.24421 0.24524 0.24801 0.25217 0.25448 0.26768 0.27386 0.27663 0.28852 0.29023 0.29990 0.30580 0.30975 0.32981 0.36133 0.37066 0.37744 0.41245 0.41426 0.42350 0.42968 0.45441 0.48716 0.48959 0.51508 0.52369 0.52974 0.53808 0.53862 0.56328 0.57184 0.57262 0.58315 0.58968 0.59546 0.61072 0.61511 0.61797 0.63324 0.63394 0.65378 0.66956 0.69203 0.70809 0.71159 0.71773 0.72293 0.73327 0.74266 0.76300 0.76543 0.77340 0.79967 0.83066 0.84374 0.85246 0.87398 0.88700 0.89483 0.89674 0.90463 0.91844 0.95119 0.96085 0.97432 0.99210 1.01130 1.06326 1.06473 1.06999 1.07431 1.07474 1.09276 1.12716 1.16611 1.16809 1.18583 1.20219 1.23930 1.26895 1.28928 1.29430 1.33324 1.40146 1.42751 1.46342 1.51970 1.52035 1.53893 1.58822 1.60838 1.61186 1.63178 1.68418 1.70523 1.73192 1.77146 1.78124 1.79205 1.83195 1.86966 1.88318 1.88945 1.93156 1.94092 1.95077 2.00628 2.01512 2.03607 2.05364 2.06970 2.07302 2.09983 2.12489 2.13047 2.14560 2.19733 2.25208 2.27460 2.30716 2.31623 2.35196 2.38681 2.49553 2.53538 2.58611 2.60085 2.62457 2.64010 2.67607 2.72742 2.74595 2.75242 2.76264 2.80419 2.84457 2.84995 2.95623 2.97564 3.00086 3.04460 3.04724 3.06183 3.06415 3.11554 3.13534 3.15630 3.19140 3.20379 3.32459 3.38670 3.41729 3.58930 3.60923 3.66910 3.89765 3.90892 3.97350 4.03363 4.03637 4.07983 4.11512 4.13013 4.15159 4.19344 4.19946 4.20877 4.22247 4.38159 4.40159 4.56391 4.57786 4.60477 4.82250 4.98026 5.40915 5.76720 6.75170 6.76332 7.53814 7.55597 7.67570 7.68922 7.74128 7.75676 23.45678 23.85058 23.88705 23.98292 24.07099 24.14499 24.46600 35.88937 48.00218 48.01360 49.93011 289.73548 289.75391 289.87762 289.88835 289.96316 289.97835 1020.814741020 .82595 1-A. 1.8730 -4.7822 -0.0278 5.1359 -83.0587 -115.4068 -89.5978 -4.3097 0.0018 -0.1275 12.9624 -19.3857 6.4233 -4.3097 0.0018 -0.1275 6.2549 -274.0350 0.0590 10.9389 -21.4126 0.0153 0.4987 -25.8206 -0.5600 -0.0078 -1989.6875 -2915.6393 -103.1308 -2.5522 0.0591 -34.9711 -2.9891 0.0740 -0.1808 -620.5095 -377.5608 -346.6614 -0.1610 0.0291 -0.8453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.867,.8397,.0001;-2.8673,.8386,-.0001;.0697,1.9708,.0001;.0065,-4.7678,0;.0022,.6255,0;.0017,-2.1851,0;1.2054,-.1042,.0001;-1.1983,-.1079,0;1.2167,-1.4873,.0001;-1.2138,-1.492,0;.0039,-3.6096,0;2.1518,-2.031,.0001;-2.1491,-2.0356,-.0001;-.8123,2.3731,-.0001; 0.000000 5.734281 0.000000 3.017323 3.147653 0.000000 6.294858 6.300005 6.738815 0.000000 2.872822 2.877352 1.346940 5.393275 0.000000 4.166430 4.168159 4.156405 2.582675 2.810602 0.000000 1.910951 4.180354 2.365378 4.815230 1.407172 2.403999 0.000000 4.174224 1.918723 2.434863 4.813090 1.406739 2.398863 2.403640 0.000000 2.852691 4.699875 3.643290 3.496609 2.437003 1.401200 1.383151 2.781158 0.000000 4.699952 2.857547 3.692972 3.495704 2.441807 1.399210 2.789011 1.384176 2.430557 0.000000 5.290854 5.294397 5.580775 1.158134 4.235142 1.424541 3.705645 3.702350 2.444448 2.442814 0.000000 2.958355 5.781536 4.511005 3.477415 3.417317 2.155704 2.146727 3.862831 1.081697 3.408554 2.665651 0.000000 5.781666 2.962533 4.579686 3.480163 3.421855 2.155923 3.870737 2.149395 3.410168 1.081738 2.667045 4.300921 0.000000 3.986071 2.564691 0.969448 7.187657 1.928065 4.630298 3.194973 2.510841 4.361124 3.885887 6.038156 5.308682 4.606864 0.000000 C7H3Br2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.8637,-.9348,.0001;2.8705,-.9085,-.0001;-.0615,-2.0536,.0001;-.028,4.6852,0;.0001,-.708,0;-.0118,2.1025,0;-1.2063,.0163,.0001;1.1973,.0307,0;-1.2238,1.3994,.0001;1.2067,1.4148,0;-.0203,3.5271,0;-2.1613,1.939,.0001;2.1396,1.9625,-.0001;.8223,-2.452,-.0001; 0.6501194 0.3668360 0.2345110 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= 325 325 325 325 325 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= 312 RedAO= T EigKep= 1.73D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 325 325 325 325 325 MxSgAt= 14 MxSgA2= 14. 1 7.36897150e-01 -1.88144397e+00 -1.09500443e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 8 7 6 6 6 6 6 6 6 1 1 1 0.012934690 0.006321817 0.000019756 -0.011008231 0.007268627 0.000019250 0.002087834 0.015985550 0.000039121 0.000087290 -0.010268193 -0.000270222 -0.000369098 -0.008978194 -0.000030834 0.000324869 -0.005919593 0.000035931 -0.004448263 -0.004457092 -0.000045963 0.004018096 -0.003783550 -0.000043794 0.005187072 -0.002462279 -0.000066061 -0.005400963 -0.002040645 -0.000072781 -0.000096005 0.008157801 0.000451794 0.000454287 0.000451287 -0.000019587 -0.000460472 0.000496997 -0.000019122 -0.003311106 -0.000772534 0.000002512 0.015985550 0.005066740 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -5546.92621768817 -5546.92652162873 -0.000303940559 -5546.92652359693 -0.000001968200 -5546.92652543012 -0.000001833188 -5546.92652625607 -0.000000825951 -5546.92652627361 -0.000000017541 -5546.92652628056 -0.000000006950 -5546.92652628139 -0.000000000834 -5546.92652628142 -0.000000000023 -5546.92652628130 0.000000000112 -5546.92652628143 -0.000000000127 -5546.92652628 11 5.539116332167e+03 -1.543141156506e+04 3.245672661043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324401054 LenY= 11324293684 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) PT2802.400S Tue Apr 4 15:23:30 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O N C C C C C C C H H H -0.069059 -0.111975 -0.152565 -0.297971 -1.560754 2.531665 1.226406 1.343892 -1.137501 -1.100837 -1.355946 0.196641 0.198576 0.289427 -0.00000 -482.85853 -482.84612 -62.51130 -62.49885 -56.33170 -56.32773 -56.32767 -56.31936 -56.31532 -56.31509 -19.18902 -14.33097 -10.28977 -10.26126 -10.25686 -10.23585 -10.23394 -10.22074 -10.21896 -8.72097 -8.70850 -6.55246 -6.54035 -6.53946 -6.53907 -6.52692 -6.52630 -2.66336 -2.65972 -2.65937 -2.65119 -2.64908 -2.64906 -2.64743 -2.64699 -2.63630 -2.63629 -1.10533 -0.93441 -0.90996 -0.85272 -0.82705 -0.77703 -0.75410 -0.68354 -0.64383 -0.58878 -0.56109 -0.53252 -0.46907 -0.46315 -0.45266 -0.43903 -0.42444 -0.41006 -0.39274 -0.38477 -0.36494 -0.35822 -0.35809 -0.32448 -0.31774 -0.30531 -0.27030 -0.25808 -0.06588 -0.05144 -0.05061 -0.01915 -0.00861 0.01035 0.01399 0.01681 0.03444 0.03661 0.03931 0.04737 0.05102 0.05446 0.06089 0.06642 0.06962 0.07344 0.07631 0.09425 0.09659 0.10943 0.11415 0.11459 0.11980 0.12352 0.12840 0.14260 0.14363 0.16099 0.16309 0.16350 0.16691 0.17502 0.18740 0.18762 0.19076 0.20604 0.21434 0.21638 0.22317 0.22941 0.23738 0.24470 0.24483 0.24706 0.25126 0.25306 0.26679 0.27242 0.27608 0.28850 0.28958 0.29666 0.30244 0.30748 0.32519 0.35705 0.36608 0.37662 0.40898 0.41279 0.42306 0.42325 0.44733 0.48250 0.48663 0.50913 0.52158 0.52675 0.53526 0.53889 0.56026 0.56992 0.57241 0.57854 0.58921 0.59135 0.60940 0.60985 0.61238 0.62872 0.63133 0.65276 0.66660 0.69028 0.70347 0.70531 0.71817 0.72196 0.73076 0.74236 0.75952 0.76398 0.76557 0.79622 0.82822 0.83865 0.84529 0.86974 0.88500 0.89251 0.89511 0.90357 0.91356 0.94831 0.95369 0.97338 0.98963 1.00183 1.05897 1.05964 1.06485 1.07060 1.07107 1.09087 1.12204 1.16227 1.16576 1.18365 1.19420 1.23286 1.26984 1.28644 1.28874 1.32717 1.39431 1.42359 1.45620 1.51055 1.51454 1.53142 1.58460 1.59752 1.60199 1.62864 1.67732 1.70177 1.72416 1.76224 1.77393 1.78558 1.82232 1.86312 1.87383 1.88437 1.92224 1.93696 1.94663 2.00267 2.01187 2.03222 2.04719 2.06553 2.06688 2.09567 2.11415 2.12208 2.13752 2.18502 2.23539 2.26886 2.29688 2.30546 2.34305 2.37517 2.48590 2.51740 2.58057 2.59733 2.61927 2.63511 2.66384 2.72505 2.73985 2.74887 2.75861 2.79973 2.84179 2.84653 2.95132 2.96885 2.98845 3.02893 3.03630 3.04495 3.05958 3.09853 3.12098 3.13928 3.16623 3.19581 3.30791 3.37581 3.40756 3.56912 3.59037 3.65765 3.87772 3.89865 3.96956 4.02870 4.03088 4.07705 4.11372 4.12863 4.14440 4.19019 4.19187 4.20145 4.21471 4.36865 4.38743 4.55827 4.57355 4.59637 4.80919 4.97871 5.40939 5.73509 6.74086 6.74794 7.53635 7.55380 7.66845 7.68318 7.73244 7.74603 23.44896 23.83203 23.86548 23.95412 24.04866 24.11661 24.44837 35.87701 47.99394 48.00268 49.91802 289.73268 289.75071 289.86960 289.88145 289.95372 289.96806 1020.804481020 .81265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O N C C C C C C C H H H -0.076960 -0.117470 -0.160287 -0.291587 -1.626176 2.535779 1.297431 1.399280 -1.149736 -1.126887 -1.364561 0.199875 0.201677 0.279623 -0.00000 7.71282116e-01 -1.72186941e+00 -8.64401370e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9604 -4.3766 -0.0002 4.7956 -82.7104 -116.1013 -89.8265 -4.0179 -0.0004 0.0012 13.5023 -19.8886 6.3863 -4.0179 -0.0004 0.0012 6.8407 -272.4155 -0.0014 13.2124 -21.8843 -0.0010 0.6893 -25.9000 -0.0011 0.0002 -2028.0802 -2957.8834 -103.6083 -0.8685 0.0363 -22.2087 0.0103 0.0438 -0.0017 -629.0547 -385.5621 -351.0901 0.0008 0.0109 -0.0883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -5546.9265263 3.768E-9 9.92E-5 10.0118402,-14.759861,4.7480207,-3.0965458,0.0002959,-0.0009293 C01 [X(C7H3Br2N1O1)] -0.7636838 1.7252529 -0.0000864 0.000010086 -0.000009062 0.000000330 -0.000024902 -0.000020812 0.000000296 0.000027771 0.000236959 -0.000002091 -0.000001259 0.000140114 0.000002364 0.000083564 -0.000416273 -0.000000899 0.000085411 0.000037511 0.000001085 -0.000031417 0.000281496 0.000001310 -0.000075730 0.000093852 0.000000507 -0.000065106 -0.000133988 0.000000550 -0.000033673 0.000014750 -0.000000523 -0.000004065 -0.000157799 -0.000004234 -0.000002523 0.000004058 -0.000000014 0.000007704 -0.000027593 0.000000075 0.000024140 -0.000043214 0.000001244 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.867,.8397,.0001;-2.8673,.8386,-.0001;.0697,1.9708,.0001;.0065,-4.7678,0;.0022,.6255,0;.0017,-2.1851,0;1.2054,-.1041,.0001;-1.1983,-.1079,0;1.2167,-1.4873,.0001;-1.2138,-1.492,0;.0039,-3.6096,0;2.1518,-2.031,.0001;-2.1491,-2.0356,-.0001;-.8123,2.3731,-.0001; Gaussian 16 GINC-VELLON APULGAR Optimization bromoxynil CONF1 water EM64L-G16RevC.01 36 C1[X(C7H3Br2NO)] 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 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.867,.8397,.0001;-2.8673,.8386,-.0001;.0697,1.9708,.0001;.0065,-4.7678,0;.0022,.6255,0;.0017,-2.1851,0;1.2054,-.1042,.0001;-1.1983,-.1079,0;1.2167,-1.4873,.0001;-1.2138,-1.492,0;.0039,-3.6096,0;2.1518,-2.031,.0001;-2.1491,-2.0356,-.0001;-.8123,2.3731,-.0001; Optimization bromoxynil CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 16 14 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 1 1 1 24.5000000 24.5000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/6_herbicides/bromoxynil/gaussian/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 1.911 1.9187 1.3469 0.9694 1.1581 1.4072 1.4067 1.4012 1.3992 1.4245 1.3832 1.3842 1.0817 1.0817 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 5 3 3 7 9 9 10 1 1 5 2 2 5 6 6 7 6 6 8 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 7 8 8 10 11 11 5 9 9 5 10 10 7 12 12 8 13 13 111.6465 118.3598 124.2975 117.3427 120.4377 119.7778 119.7845 119.1694 119.1261 121.7045 119.0194 118.9133 122.0672 119.3988 119.9554 120.6457 119.049 120.1416 120.8093 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 A20 A21 4 4 11 11 6 6 13 13 -1 -2 180.0369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0036 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 14 14 3 3 8 8 3 3 7 7 10 10 11 11 9 9 11 11 1 1 5 5 2 2 5 5 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 7 8 1 9 1 9 2 10 2 10 7 12 7 12 8 13 8 13 6 12 6 12 6 13 6 13 179.9908 -0.0093 -0.0022 179.9976 179.9979 -0.0023 0.0024 -179.9974 -179.9977 0.0025 0.0008 -179.999 179.9999 0.0 -0.0007 179.9991 -179.9997 0.0 -179.9995 0.0003 0.0007 -179.9994 179.9992 -0.0006 -0.001 179.9992 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. 0.00626 0.01326 0.01696 0.01783 0.02064 0.02219 0.02433 0.02614 0.02939 0.03138 0.06734 0.08495 0.11942 0.12514 0.14177 0.14594 0.15898 0.16174 0.18897 0.19129 0.21012 0.21790 0.23199 0.23386 0.34416 0.35709 0.36448 0.36702 0.38265 0.42811 0.45467 0.46467 0.47619 0.50300 0.50832 1.17036 Angle between quadratic step and forces= 28.90 degrees. 1 2 0.00021290 0.00000006 0.00000004 0.00000001 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 3.61117 3.62586 2.54535 1.83199 2.18856 2.65917 2.65835 2.64788 2.64412 2.69199 2.61378 2.61571 2.04411 2.04419 1.94860 2.06577 2.16940 2.04802 2.10203 2.09052 2.09063 2.07990 2.07914 2.12414 2.07728 2.07543 2.13047 2.08390 2.09362 2.10567 2.07780 2.09687 2.10852 3.14224 3.14165 3.14143 -0.00016 -0.00004 3.14155 3.14156 -0.00004 0.00004 -3.14155 -3.14155 0.00004 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 -3.14158 0.00001 0.00001 -3.14158 3.14158 -0.00001 -0.00002 3.14158 0.00000 0.00001 0.00020 -0.00004 -0.00014 -0.00012 0.00005 -0.00005 0.00003 0.00002 0.00011 0.00002 -0.00000 0.00001 -0.00005 -0.00008 -0.00002 0.00010 0.00002 0.00001 -0.00003 0.00006 0.00000 -0.00006 0.00008 -0.00002 -0.00007 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 -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 0.00000 -0.00014 -0.00012 0.00076 -0.00009 -0.00013 -0.00045 0.00010 -0.00024 0.00016 0.00009 0.00037 0.00000 -0.00001 0.00002 -0.00044 -0.00034 -0.00029 0.00063 0.00016 0.00008 -0.00024 0.00042 -0.00004 -0.00038 0.00044 -0.00003 -0.00041 0.00001 0.00003 -0.00004 -0.00001 -0.00024 0.00026 -0.00015 -0.00006 0.00017 0.00017 0.00004 0.00004 0.00003 0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00014 -0.00012 0.00076 -0.00009 -0.00013 -0.00045 0.00010 -0.00024 0.00016 0.00009 0.00037 0.00000 -0.00001 0.00002 -0.00044 -0.00034 -0.00029 0.00063 0.00016 0.00008 -0.00024 0.00042 -0.00004 -0.00038 0.00044 -0.00003 -0.00041 0.00001 0.00003 -0.00004 -0.00001 -0.00024 0.00026 -0.00015 -0.00006 0.00017 0.00017 0.00004 0.00004 0.00003 0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 3.61103 3.62574 2.54611 1.83190 2.18843 2.65871 2.65845 2.64765 2.64428 2.69208 2.61415 2.61572 2.04410 2.04421 1.94816 2.06543 2.16911 2.04865 2.10220 2.09060 2.09039 2.08032 2.07911 2.12376 2.07772 2.07540 2.13007 2.08392 2.09365 2.10562 2.07778 2.09662 2.10878 3.14209 3.14159 -3.14158 0.00001 -0.00000 -3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000197 0.000047 0.000718 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.728232e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 1.911 1.9187 1.3469 0.9694 1.1581 1.4072 1.4067 1.4012 1.3992 1.4245 1.3832 1.3842 1.0817 1.0817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 5 3 3 7 9 9 10 1 1 5 2 2 5 6 6 7 6 6 8 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 14 7 8 8 10 11 11 5 9 9 5 10 10 7 12 12 8 13 13 111.6465 118.3598 124.2975 117.3427 120.4377 119.7778 119.7845 119.1694 119.1261 121.7045 119.0194 118.9133 122.0672 119.3988 119.9554 120.6457 119.049 120.1416 120.8093 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 4 11 6 13 -1 180.0369 -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 14 14 3 3 8 8 3 3 7 7 10 10 11 11 9 9 11 11 1 1 5 5 2 2 5 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 7 8 1 9 1 9 2 10 2 10 7 12 7 12 8 13 8 13 6 12 6 12 6 13 6 -180.0092 -0.0093 -0.0022 -180.0024 179.9979 -0.0023 0.0024 -179.9974 180.0023 0.0025 0.0008 -179.999 -180.0001 0.0 -0.0007 -180.0009 -179.9997 0.0 -179.9995 0.0003 0.0007 180.0006 -180.0008 -0.0006 -0.001 -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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 327 A 312 A 312 536 327 65 65 1099.7035339642 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 -0.0136539401 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.734281 0.000000 3.017323 3.147653 0.000000 6.294858 6.300005 6.738815 0.000000 2.872822 2.877352 1.346940 5.393275 0.000000 4.166430 4.168159 4.156405 2.582675 2.810602 0.000000 1.910951 4.180354 2.365378 4.815230 1.407172 2.403999 0.000000 4.174224 1.918723 2.434863 4.813090 1.406739 2.398863 2.403640 0.000000 2.852691 4.699875 3.643290 3.496609 2.437003 1.401200 1.383151 2.781158 0.000000 4.699952 2.857547 3.692972 3.495704 2.441807 1.399210 2.789011 1.384176 2.430557 0.000000 5.290854 5.294397 5.580775 1.158134 4.235142 1.424541 3.705645 3.702350 2.444448 2.442814 0.000000 2.958355 5.781536 4.511005 3.477415 3.417317 2.155704 2.146727 3.862831 1.081697 3.408554 2.665651 0.000000 5.781666 2.962533 4.579686 3.480163 3.421855 2.155923 3.870737 2.149395 3.410168 1.081738 2.667045 4.300921 0.000000 3.986071 2.564691 0.969448 7.187657 1.928065 4.630298 3.194973 2.510841 4.361124 3.885887 6.038156 5.308682 4.606864 0.000000 C7H3Br2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.8637,-.9348,.0001;2.8705,-.9085,-.0001;-.0615,-2.0536,.0001;-.028,4.6852,0;.0001,-.708,0;-.0118,2.1025,0;-1.2063,.0163,.0001;1.1973,.0307,0;-1.2238,1.3994,.0001;1.2067,1.4148,0;-.0203,3.5271,0;-2.1613,1.939,.0001;2.1396,1.9625,-.0001;.8223,-2.452,-.0001; 0.6501194 0.3668360 0.2345110 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= 312 RedAO= T EigKep= 1.73D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 325 325 325 325 325 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -5546.92652628151 -5546.92652628 1 5.539116332781e+03 -1.543141156230e+04 3.245672657667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324401054 LenY= 11324293684 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= 78.3553, EpsInf= 1.7778) 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. 4292 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1209763304. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 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= 3.57D-14 2.22D-09 XBig12= 2.44D+02 1.00D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.57D-14 2.22D-09 XBig12= 5.83D+01 1.67D+00. 42 vectors produced by pass 2 Test12= 3.57D-14 2.22D-09 XBig12= 2.62D+00 2.00D-01. 42 vectors produced by pass 3 Test12= 3.57D-14 2.22D-09 XBig12= 4.60D-02 3.66D-02. 42 vectors produced by pass 4 Test12= 3.57D-14 2.22D-09 XBig12= 2.34D-04 2.66D-03. 42 vectors produced by pass 5 Test12= 3.57D-14 2.22D-09 XBig12= 6.62D-07 1.73D-04. 27 vectors produced by pass 6 Test12= 3.57D-14 2.22D-09 XBig12= 1.14D-09 3.83D-06. 3 vectors produced by pass 7 Test12= 3.57D-14 2.22D-09 XBig12= 2.64D-12 1.80D-07. 2 vectors produced by pass 8 Test12= 3.57D-14 2.22D-09 XBig12= 6.40D-15 8.05D-09. InvSVY: IOpt=1 It= 1 EMax= 6.53D-15 Solved reduced A of dimension 284 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.720 0.002 241.408 -0.005 -0.001 92.080 237.499 1.245 283.866 -0.005 -0.001 107.843 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2571.900S Tue Apr 4 15:28:53 2023 -482.85853 -482.84612 -62.51130 -62.49885 -56.33170 -56.32773 -56.32767 -56.31936 -56.31532 -56.31509 -19.18902 -14.33097 -10.28977 -10.26126 -10.25686 -10.23585 -10.23394 -10.22074 -10.21896 -8.72097 -8.70850 -6.55246 -6.54035 -6.53946 -6.53907 -6.52692 -6.52630 -2.66336 -2.65972 -2.65937 -2.65119 -2.64908 -2.64906 -2.64743 -2.64699 -2.63630 -2.63629 -1.10533 -0.93441 -0.90996 -0.85272 -0.82705 -0.77703 -0.75410 -0.68354 -0.64383 -0.58878 -0.56109 -0.53252 -0.46907 -0.46315 -0.45266 -0.43903 -0.42444 -0.41006 -0.39274 -0.38477 -0.36494 -0.35822 -0.35809 -0.32448 -0.31774 -0.30531 -0.27030 -0.25808 -0.06588 -0.05144 -0.05061 -0.01915 -0.00861 0.01035 0.01399 0.01681 0.03444 0.03661 0.03931 0.04737 0.05102 0.05446 0.06089 0.06642 0.06962 0.07344 0.07631 0.09425 0.09659 0.10943 0.11415 0.11459 0.11980 0.12352 0.12840 0.14260 0.14363 0.16099 0.16309 0.16350 0.16691 0.17502 0.18740 0.18762 0.19076 0.20604 0.21434 0.21638 0.22317 0.22941 0.23738 0.24470 0.24483 0.24706 0.25126 0.25306 0.26679 0.27242 0.27608 0.28850 0.28958 0.29666 0.30244 0.30748 0.32519 0.35705 0.36608 0.37662 0.40898 0.41279 0.42306 0.42325 0.44733 0.48250 0.48663 0.50913 0.52158 0.52675 0.53526 0.53889 0.56026 0.56992 0.57241 0.57854 0.58921 0.59135 0.60940 0.60985 0.61238 0.62872 0.63133 0.65276 0.66660 0.69028 0.70347 0.70531 0.71817 0.72196 0.73076 0.74236 0.75952 0.76398 0.76557 0.79622 0.82822 0.83865 0.84529 0.86974 0.88500 0.89251 0.89511 0.90357 0.91356 0.94831 0.95369 0.97338 0.98963 1.00183 1.05897 1.05964 1.06485 1.07060 1.07107 1.09087 1.12204 1.16227 1.16576 1.18365 1.19420 1.23286 1.26984 1.28644 1.28874 1.32717 1.39430 1.42359 1.45620 1.51055 1.51454 1.53142 1.58460 1.59752 1.60199 1.62864 1.67732 1.70177 1.72416 1.76224 1.77393 1.78558 1.82232 1.86312 1.87383 1.88437 1.92224 1.93696 1.94663 2.00267 2.01187 2.03222 2.04719 2.06553 2.06688 2.09567 2.11415 2.12208 2.13752 2.18502 2.23539 2.26886 2.29688 2.30546 2.34305 2.37517 2.48590 2.51740 2.58057 2.59733 2.61927 2.63511 2.66384 2.72505 2.73985 2.74887 2.75861 2.79973 2.84179 2.84653 2.95132 2.96885 2.98845 3.02893 3.03630 3.04495 3.05958 3.09853 3.12098 3.13928 3.16623 3.19581 3.30791 3.37581 3.40756 3.56912 3.59037 3.65765 3.87772 3.89865 3.96956 4.02870 4.03088 4.07705 4.11372 4.12863 4.14440 4.19019 4.19187 4.20145 4.21471 4.36865 4.38743 4.55827 4.57355 4.59637 4.80919 4.97871 5.40939 5.73509 6.74086 6.74794 7.53635 7.55380 7.66845 7.68318 7.73244 7.74603 23.44896 23.83203 23.86548 23.95412 24.04866 24.11661 24.44837 35.87701 47.99394 48.00268 49.91802 289.73268 289.75071 289.86960 289.88145 289.95372 289.96806 1020.804481020 .81265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O N C C C C C C C H H H -0.076960 -0.117470 -0.160287 -0.291587 -1.626176 2.535779 1.297431 1.399280 -1.149736 -1.126887 -1.364561 0.199875 0.201677 0.279623 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O N C C C C C C C -0.076960 -0.117470 0.119337 -0.291587 -1.626176 2.535779 1.297431 1.399280 -0.949862 -0.925211 -1.364561 0.00000 7.71282033e-01 -1.72186945e+00 -8.64869377e-05 2.03720304e+02 2.19972533e-03 2.41407699e+02 -4.62515447e-03 -5.11587442e-04 9.20803128e+01 -17.3026 -0.0075 -0.0061 0.0076 4.1224 15.2123 75.2674 107.6437 113.7794 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 75.2209 107.6431 113.7644 134.5307 180.9953 257.6296 262.8280 293.8873 319.9650 364.5000 420.1327 484.6967 492.0048 502.5690 622.7383 623.8468 715.1726 742.1719 757.9744 896.3850 911.1177 921.3233 1082.4172 1154.0111 1225.3861 1268.3318 1295.9848 1345.4162 1423.3252 1476.3476 1573.2072 1618.1370 2285.6802 3216.9405 3218.2821 3729.3607 10.7664 9.7066 16.5896 27.6140 4.5652 7.6433 22.9954 9.7051 10.4498 1.1043 10.9389 5.3004 6.3157 6.5370 4.6133 6.3370 7.8933 9.8837 7.9987 9.0220 1.4128 1.3502 3.7721 1.6872 2.6479 2.1514 2.7986 2.5619 3.2702 3.9927 6.1949 5.7083 12.6649 1.0940 1.0937 1.0659 0.0359 0.0663 0.1265 0.2945 0.0881 0.2989 0.9359 0.4939 0.6303 0.0864 1.1376 0.7337 0.9008 0.9728 1.0541 1.4531 2.3786 3.2076 2.7076 4.2711 0.6910 0.6753 2.6039 1.3239 2.3426 2.0390 2.7695 2.7323 3.9033 5.1274 9.0334 8.8062 38.9838 6.6705 6.6741 8.7347 0.1745 7.0895 9.3558 0.1367 2.0238 11.9414 0.1295 9.2601 12.8371 166.7068 3.1431 0.3471 0.4012 20.5008 14.0815 21.1714 12.0497 84.2770 73.2149 1.4566 43.1213 6.3705 2.9836 447.9220 80.4839 190.7838 45.6067 69.3835 21.9300 283.7561 35.8226 40.9390 279.6895 8.8437 7.0603 244.5313 0.00 -0.00 -0.13 -0.00 0.00 -0.13 0.00 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -5546.9265263 3.694E-9 9.92E-5 0.0822736 0.0925325 -5546.8339938 -5546.8330496 -5546.8824063 10.0118406,-14.7598602,4.7480196,-3.0965456,0.0002959,-0.0009293 C01 [X(C7H3Br2N1O1)] -0.7636837 1.7252529 -0.0000865 -0.5740383 -0.3537981 -0.0000166 -0.2539595 -0.1645423 -0.0000047 -0.0000123 -0.0000157 -0.0276508 -0.5931257 0.215883 -0.0000254 0.2097477 -0.314352 0.0000153 -0.0000345 0.0000016 -0.0274756 -0.3546815 0.1411345 0.000031 0.1311272 -2.3826681 -0.000033 0.0000313 -0.0001071 -0.4316469 -0.4210194 0.0027942 0.0000009 0.0050469 -1.1931469 0.0000223 0.0000007 -0.000006 -0.4400871 -0.2733248 -0.0322362 -0.0000325 -0.0477637 2.1124231 0.0000711 -0.0000178 0.0000765 0.2194901 0.0425756 -0.0049683 -0.0000001 0.0217671 -0.5974161 -0.0000039 0.0000009 0.0000212 0.0308475 0.9460894 1.0012457 0.0000308 0.4344378 -0.1260869 -0.0000051 0.0000112 0.00006 -0.1099807 0.9317271 -0.9797286 0.0000576 -0.373802 -0.1579879 -0.0000405 0.000067 -0.0000864 -0.0788545 -0.1380666 0.1129105 -0.0000024 0.0557927 0.2046981 0.0000098 0.0000021 0.0000114 -0.0623312 -0.1607426 -0.1155211 -0.0000056 -0.1248165 0.1976931 -0.0000011 -0.0000031 0.000003 -0.068657 0.0573944 -0.0074993 -0.0000066 -0.0087228 1.4901545 -0.0000149 -0.0000043 -0.0000212 0.2123654 0.0683477 0.0335731 -0.0000039 -0.007405 0.1517315 0.0000002 -0.0000051 0.0000016 0.1885062 0.0746306 -0.0298134 -0.0000055 0.0123181 0.1505996 0.0000008 -0.0000117 0.0000043 0.19061 0.3942342 0.016024 -0.0000217 -0.0537681 0.6289003 -0.0000164 -0.0000243 0.0000567 0.4048645 203.721056|0.1683427|241.4069474|0.0046274|0.0004912|92.0803128 0.000010090 -0.000009061 0.000000330 -0.000024906 -0.000020810 0.000000296 0.000027770 0.000236952 -0.000002091 -0.000001260 0.000140115 0.000002364 0.000083570 -0.000416253 -0.000000899 0.000085412 0.000037509 0.000001085 -0.000031418 0.000281497 0.000001311 -0.000075737 0.000093867 0.000000507 -0.000065107 -0.000134004 0.000000550 -0.000033668 0.000014731 -0.000000523 -0.000004063 -0.000157791 -0.000004233 -0.000002522 0.000004058 -0.000000014 0.000007700 -0.000027594 0.000000075 0.000024140 -0.000043216 0.000001244 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.867,.8397,.0001;-2.8673,.8386,-.0001;.0697,1.9708,.0001;.0065,-4.7678,0;.0022,.6255,0;.0017,-2.1851,0;1.2054,-.1041,.0001;-1.1983,-.1079,0;1.2167,-1.4873,.0001;-1.2138,-1.492,0;.0039,-3.6096,0;2.1518,-2.031,.0001;-2.1491,-2.0356,-.0001;-.8123,2.3731,-.0001; Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C7H3Br2NO)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.867,.8397,.0001;-2.8673,.8386,-.0001;.0697,1.9708,.0001;.0065,-4.7678,0;.0022,.6255,0;.0017,-2.1851,0;1.2054,-.1042,.0001;-1.1983,-.1079,0;1.2167,-1.4873,.0001;-1.2138,-1.492,0;.0039,-3.6096,0;2.1518,-2.031,.0001;-2.1491,-2.0356,-.0001;-.8123,2.3731,-.0001; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bromoxynil/gaussian/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bromoxynil CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 16 14 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 1 1 1 24.5000000 24.5000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 327 A 312 A 312 536 327 65 65 1099.7035339642 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 -0.0136539401 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.734281 0.000000 3.017323 3.147653 0.000000 6.294858 6.300005 6.738815 0.000000 2.872822 2.877352 1.346940 5.393275 0.000000 4.166430 4.168159 4.156405 2.582675 2.810602 0.000000 1.910951 4.180354 2.365378 4.815230 1.407172 2.403999 0.000000 4.174224 1.918723 2.434863 4.813090 1.406739 2.398863 2.403640 0.000000 2.852691 4.699875 3.643290 3.496609 2.437003 1.401200 1.383151 2.781158 0.000000 4.699952 2.857547 3.692972 3.495704 2.441807 1.399210 2.789011 1.384176 2.430557 0.000000 5.290854 5.294397 5.580775 1.158134 4.235142 1.424541 3.705645 3.702350 2.444448 2.442814 0.000000 2.958355 5.781536 4.511005 3.477415 3.417317 2.155704 2.146727 3.862831 1.081697 3.408554 2.665651 0.000000 5.781666 2.962533 4.579686 3.480163 3.421855 2.155923 3.870737 2.149395 3.410168 1.081738 2.667045 4.300921 0.000000 3.986071 2.564691 0.969448 7.187657 1.928065 4.630298 3.194973 2.510841 4.361124 3.885887 6.038156 5.308682 4.606864 0.000000 C7H3Br2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.8637,-.9348,.0001;2.8705,-.9085,-.0001;-.0615,-2.0536,.0001;-.028,4.6852,0;.0001,-.708,0;-.0118,2.1025,0;-1.2063,.0163,.0001;1.1973,.0307,0;-1.2238,1.3994,.0001;1.2067,1.4148,0;-.0203,3.5271,0;-2.1613,1.939,.0001;2.1396,1.9625,-.0001;.8223,-2.452,-.0001; 0.6501194 0.3668360 0.2345110 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= 312 RedAO= T EigKep= 1.73D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 325 325 325 325 325 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -5546.92652628152 -5546.92652628 1 5.539116332485e+03 -1.543141156307e+04 3.245672658732e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324401054 LenY= 11324293684 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. PT63.300S Tue Apr 4 15:29:01 2023 -482.85853 -482.84612 -62.51130 -62.49885 -56.33170 -56.32773 -56.32767 -56.31936 -56.31532 -56.31509 -19.18902 -14.33097 -10.28977 -10.26126 -10.25686 -10.23585 -10.23394 -10.22074 -10.21896 -8.72097 -8.70850 -6.55246 -6.54035 -6.53946 -6.53907 -6.52692 -6.52630 -2.66336 -2.65972 -2.65937 -2.65119 -2.64908 -2.64906 -2.64743 -2.64699 -2.63630 -2.63629 -1.10533 -0.93441 -0.90996 -0.85272 -0.82705 -0.77703 -0.75410 -0.68354 -0.64383 -0.58878 -0.56109 -0.53252 -0.46907 -0.46315 -0.45266 -0.43903 -0.42444 -0.41006 -0.39274 -0.38477 -0.36494 -0.35822 -0.35809 -0.32448 -0.31774 -0.30531 -0.27030 -0.25808 -0.06588 -0.05144 -0.05061 -0.01915 -0.00861 0.01035 0.01399 0.01681 0.03444 0.03661 0.03931 0.04737 0.05102 0.05446 0.06089 0.06642 0.06962 0.07344 0.07631 0.09425 0.09659 0.10943 0.11415 0.11459 0.11980 0.12352 0.12840 0.14260 0.14363 0.16099 0.16309 0.16350 0.16691 0.17502 0.18740 0.18762 0.19076 0.20604 0.21434 0.21638 0.22317 0.22941 0.23738 0.24470 0.24483 0.24706 0.25126 0.25306 0.26679 0.27242 0.27608 0.28850 0.28958 0.29666 0.30244 0.30748 0.32519 0.35705 0.36608 0.37662 0.40898 0.41279 0.42306 0.42325 0.44733 0.48250 0.48663 0.50913 0.52158 0.52675 0.53526 0.53889 0.56026 0.56992 0.57241 0.57854 0.58921 0.59135 0.60940 0.60985 0.61238 0.62872 0.63133 0.65276 0.66660 0.69028 0.70347 0.70531 0.71817 0.72196 0.73076 0.74236 0.75952 0.76398 0.76557 0.79622 0.82822 0.83865 0.84529 0.86974 0.88500 0.89251 0.89511 0.90357 0.91356 0.94831 0.95369 0.97338 0.98963 1.00183 1.05897 1.05964 1.06485 1.07060 1.07107 1.09087 1.12204 1.16227 1.16576 1.18365 1.19420 1.23286 1.26984 1.28644 1.28874 1.32717 1.39430 1.42359 1.45620 1.51055 1.51454 1.53142 1.58460 1.59752 1.60199 1.62864 1.67732 1.70177 1.72416 1.76224 1.77393 1.78558 1.82232 1.86312 1.87383 1.88437 1.92224 1.93696 1.94663 2.00267 2.01187 2.03222 2.04719 2.06553 2.06688 2.09567 2.11415 2.12208 2.13752 2.18502 2.23539 2.26886 2.29688 2.30546 2.34305 2.37517 2.48590 2.51740 2.58057 2.59733 2.61927 2.63511 2.66384 2.72505 2.73985 2.74887 2.75861 2.79973 2.84179 2.84653 2.95132 2.96885 2.98845 3.02893 3.03630 3.04495 3.05958 3.09853 3.12098 3.13928 3.16623 3.19581 3.30791 3.37581 3.40756 3.56912 3.59037 3.65765 3.87772 3.89865 3.96956 4.02870 4.03088 4.07705 4.11372 4.12863 4.14440 4.19019 4.19187 4.20145 4.21471 4.36865 4.38743 4.55827 4.57355 4.59637 4.80919 4.97871 5.40939 5.73509 6.74086 6.74794 7.53635 7.55380 7.66845 7.68318 7.73244 7.74603 23.44896 23.83203 23.86548 23.95412 24.04866 24.11661 24.44837 35.87701 47.99394 48.00268 49.91802 289.73268 289.75071 289.86960 289.88145 289.95372 289.96806 1020.804481020 .81265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O N C C C C C C C H H H -0.076960 -0.117470 -0.160287 -0.291587 -1.626176 2.535779 1.297431 1.399280 -1.149736 -1.126887 -1.364561 0.199875 0.201677 0.279623 -0.00000 1.9604 -4.3766 -0.0002 4.7956 -82.7104 -116.1013 -89.8265 -4.0179 -0.0004 0.0012 13.5023 -19.8886 6.3863 -4.0179 -0.0004 0.0012 6.8407 -272.4155 -0.0014 13.2124 -21.8843 -0.0010 0.6893 -25.9000 -0.0011 0.0002 -2028.0802 -2957.8834 -103.6083 -0.8685 0.0363 -22.2087 0.0103 0.0438 -0.0017 -629.0547 -385.5621 -351.0901 0.0008 0.0109 -0.0883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-04-04T00:00:00.000 0 Wavefunction bromoxynil CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-5546.9265263 RMSD=3.005e-09 Dipole=-0.7636839,1.7252529,-0.0000865 Quadrupole=10.0118402,-14.7598618,4.7480216,-3.0965454,0.0002959,-0.0009293 PG=C01 [X(C7H3Br2N1O1)] 0 2.8669866585 0.8396507347 0.0001043722 0 -2.8672946339 0.8385997417 -0.0001343514 0 0.0696978471 1.9707635247 0.0000870372 0 0.0065255563 -4.7677554699 -0.0000114453 0 0.0021566808 0.6255176236 0.0000424042 0 0.0016568687 -2.1850846632 0.000040107 0 1.2053682856 -0.1041495645 0.0000693577 0 -1.198269251 -0.1078944218 -0.000028382 0 1.2167263762 -1.4872541116 0.0000761093 0 -1.2138260202 -1.4919825989 -0.0000198474 0 0.0039314282 -3.6096242274 0.0000437071 0 2.1518445986 -2.0309651179 0.0001060492 0 -2.1490738709 -2.0355536821 -0.0000626222 0 -0.8123172431 2.3731062217 -0.0000818541 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C7H3Br2NO)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.867,.8397,.0001;-2.8673,.8386,-.0001;.0697,1.9708,.0001;.0065,-4.7678,0;.0022,.6255,0;.0017,-2.1851,0;1.2054,-.1042,.0001;-1.1983,-.1079,0;1.2167,-1.4873,.0001;-1.2138,-1.492,0;.0039,-3.6096,0;2.1518,-2.031,.0001;-2.1491,-2.0356,-.0001;-.8123,2.3731,-.0001; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bromoxynil/gaussian/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 bromoxynil CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 16 14 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 1 1 1 24.5000000 24.5000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 327 A 312 A 312 536 327 65 65 1099.7035339642 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 -0.0136539401 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.734281 0.000000 3.017323 3.147653 0.000000 6.294858 6.300005 6.738815 0.000000 2.872822 2.877352 1.346940 5.393275 0.000000 4.166430 4.168159 4.156405 2.582675 2.810602 0.000000 1.910951 4.180354 2.365378 4.815230 1.407172 2.403999 0.000000 4.174224 1.918723 2.434863 4.813090 1.406739 2.398863 2.403640 0.000000 2.852691 4.699875 3.643290 3.496609 2.437003 1.401200 1.383151 2.781158 0.000000 4.699952 2.857547 3.692972 3.495704 2.441807 1.399210 2.789011 1.384176 2.430557 0.000000 5.290854 5.294397 5.580775 1.158134 4.235142 1.424541 3.705645 3.702350 2.444448 2.442814 0.000000 2.958355 5.781536 4.511005 3.477415 3.417317 2.155704 2.146727 3.862831 1.081697 3.408554 2.665651 0.000000 5.781666 2.962533 4.579686 3.480163 3.421855 2.155923 3.870737 2.149395 3.410168 1.081738 2.667045 4.300921 0.000000 3.986071 2.564691 0.969448 7.187657 1.928065 4.630298 3.194973 2.510841 4.361124 3.885887 6.038156 5.308682 4.606864 0.000000 C7H3Br2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.8637,-.9348,.0001;2.8705,-.9085,-.0001;-.0615,-2.0536,.0001;-.028,4.6852,0;.0001,-.708,0;-.0118,2.1025,0;-1.2063,.0163,.0001;1.1973,.0307,0;-1.2238,1.3994,.0001;1.2067,1.4148,0;-.0203,3.5271,0;-2.1613,1.939,.0001;2.1396,1.9625,-.0001;.8223,-2.452,-.0001; 0.6501194 0.3668360 0.2345110 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= 312 RedAO= T EigKep= 1.73D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 325 325 325 325 325 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -5546.92652628152 -5546.92652628 1 5.539116332485e+03 -1.543141156307e+04 3.245672658732e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324401054 LenY= 11324293684 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 4.5936 269.91 0.0034 0.000 64 66 0.50405 65 66 -0.11584 65 67 -0.47459 -5546.75771477 2 Singlet-A 4.6820 264.81 0.0001 0.000 65 68 0.69900 3 Singlet-A 4.9060 252.72 0.2117 0.000 64 67 0.19857 65 66 0.65985 4 Singlet-A 4.9657 249.68 0.0000 0.000 64 68 0.68758 65 69 -0.12640 5 Singlet-A 5.4108 229.14 0.4738 0.000 64 66 0.47652 65 67 0.49935 6 Singlet-A 5.5753 222.38 0.0002 0.000 64 68 0.12098 65 69 0.68402 7 Singlet-A 5.6012 221.35 0.3734 0.000 62 66 -0.10410 64 67 0.65860 65 66 -0.18686 8 Singlet-A 5.7260 216.53 0.0000 0.000 63 66 0.70322 9 Singlet-A 5.8532 211.82 0.0003 0.000 62 68 -0.22148 64 69 0.65279 10 Singlet-A 5.9940 206.85 0.0003 0.000 63 67 0.68343 65 70 -0.16518 PT1836S Tue Apr 4 15:32:52 2023 -482.85853 -482.84612 -62.51130 -62.49885 -56.33170 -56.32773 -56.32767 -56.31936 -56.31532 -56.31509 -19.18902 -14.33097 -10.28977 -10.26126 -10.25686 -10.23585 -10.23394 -10.22074 -10.21896 -8.72097 -8.70850 -6.55246 -6.54035 -6.53946 -6.53907 -6.52692 -6.52630 -2.66336 -2.65972 -2.65937 -2.65119 -2.64908 -2.64906 -2.64743 -2.64699 -2.63630 -2.63629 -1.10533 -0.93441 -0.90996 -0.85272 -0.82705 -0.77703 -0.75410 -0.68354 -0.64383 -0.58878 -0.56109 -0.53252 -0.46907 -0.46315 -0.45266 -0.43903 -0.42444 -0.41006 -0.39274 -0.38477 -0.36494 -0.35822 -0.35809 -0.32448 -0.31774 -0.30531 -0.27030 -0.25808 -0.06588 -0.05144 -0.05061 -0.01915 -0.00861 0.01035 0.01399 0.01681 0.03444 0.03661 0.03931 0.04737 0.05102 0.05446 0.06089 0.06642 0.06962 0.07344 0.07631 0.09425 0.09659 0.10943 0.11415 0.11459 0.11980 0.12352 0.12840 0.14260 0.14363 0.16099 0.16309 0.16350 0.16691 0.17502 0.18740 0.18762 0.19076 0.20604 0.21434 0.21638 0.22317 0.22941 0.23738 0.24470 0.24483 0.24706 0.25126 0.25306 0.26679 0.27242 0.27608 0.28850 0.28958 0.29666 0.30244 0.30748 0.32519 0.35705 0.36608 0.37662 0.40898 0.41279 0.42306 0.42325 0.44733 0.48250 0.48663 0.50913 0.52158 0.52675 0.53526 0.53889 0.56026 0.56992 0.57241 0.57854 0.58921 0.59135 0.60940 0.60985 0.61238 0.62872 0.63133 0.65276 0.66660 0.69028 0.70347 0.70531 0.71817 0.72196 0.73076 0.74236 0.75952 0.76398 0.76557 0.79622 0.82822 0.83865 0.84529 0.86974 0.88500 0.89251 0.89511 0.90357 0.91356 0.94831 0.95369 0.97338 0.98963 1.00183 1.05897 1.05964 1.06485 1.07060 1.07107 1.09087 1.12204 1.16227 1.16576 1.18365 1.19420 1.23286 1.26984 1.28644 1.28874 1.32717 1.39430 1.42359 1.45620 1.51055 1.51454 1.53142 1.58460 1.59752 1.60199 1.62864 1.67732 1.70177 1.72416 1.76224 1.77393 1.78558 1.82232 1.86312 1.87383 1.88437 1.92224 1.93696 1.94663 2.00267 2.01187 2.03222 2.04719 2.06553 2.06688 2.09567 2.11415 2.12208 2.13752 2.18502 2.23539 2.26886 2.29688 2.30546 2.34305 2.37517 2.48590 2.51740 2.58057 2.59733 2.61927 2.63511 2.66384 2.72505 2.73985 2.74887 2.75861 2.79973 2.84179 2.84653 2.95132 2.96885 2.98845 3.02893 3.03630 3.04495 3.05958 3.09853 3.12098 3.13928 3.16623 3.19581 3.30791 3.37581 3.40756 3.56912 3.59037 3.65765 3.87772 3.89865 3.96956 4.02870 4.03088 4.07705 4.11372 4.12863 4.14440 4.19019 4.19187 4.20145 4.21471 4.36865 4.38743 4.55827 4.57355 4.59637 4.80919 4.97871 5.40939 5.73509 6.74086 6.74794 7.53635 7.55380 7.66845 7.68318 7.73244 7.74603 23.44896 23.83203 23.86548 23.95412 24.04866 24.11661 24.44837 35.87701 47.99394 48.00268 49.91802 289.73268 289.75071 289.86960 289.88145 289.95372 289.96806 1020.804481020 .81265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O N C C C C C C C H H H -0.076960 -0.117470 -0.160287 -0.291587 -1.626176 2.535779 1.297431 1.399280 -1.149736 -1.126887 -1.364561 0.199875 0.201677 0.279623 -0.00000 1.9604 -4.3766 -0.0002 4.7956 -82.7104 -116.1013 -89.8265 -4.0179 -0.0004 0.0012 13.5023 -19.8886 6.3863 -4.0179 -0.0004 0.0012 6.8407 -272.4155 -0.0014 13.2124 -21.8843 -0.0010 0.6893 -25.9000 -0.0011 0.0002 -2028.0802 -2957.8834 -103.6083 -0.8685 0.0363 -22.2087 0.0103 0.0438 -0.0017 -629.0547 -385.5621 -351.0901 0.0008 0.0109 -0.0883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-04-04T00:00:00.000 0 Electronicspectrum bromoxynil CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-5546.9265263 RMSD=2.855e-09 PG=C01 [X(C7H3Br2N1O1)] 0 2.8669866585 0.8396507347 0.0001043722 0 -2.8672946339 0.8385997417 -0.0001343514 0 0.0696978471 1.9707635247 0.0000870372 0 0.0065255563 -4.7677554699 -0.0000114453 0 0.0021566808 0.6255176236 0.0000424042 0 0.0016568687 -2.1850846632 0.000040107 0 1.2053682856 -0.1041495645 0.0000693577 0 -1.198269251 -0.1078944218 -0.000028382 0 1.2167263762 -1.4872541116 0.0000761093 0 -1.2138260202 -1.4919825989 -0.0000198474 0 0.0039314282 -3.6096242274 0.0000437071 0 2.1518445986 -2.0309651179 0.0001060492 0 -2.1490738709 -2.0355536821 -0.0000626222 0 -0.8123172431 2.3731062217 -0.0000818541 Gaussian 16 4-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 C1[X(C7H3Br2NO)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.867,.8397,.0001;-2.8673,.8386,-.0001;.0697,1.9708,.0001;.0065,-4.7678,0;.0022,.6255,0;.0017,-2.1851,0;1.2054,-.1042,.0001;-1.1983,-.1079,0;1.2167,-1.4873,.0001;-1.2138,-1.492,0;.0039,-3.6096,0;2.1518,-2.031,.0001;-2.1491,-2.0356,-.0001;-.8123,2.3731,-.0001; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bromoxynil/gaussian/water/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bromoxynil CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 79 16 14 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 1 1 1 24.5000000 24.5000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 508 A 508 787 578 65 65 1099.7035339642 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 -0.0136539401 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.734281 0.000000 3.017323 3.147653 0.000000 6.294858 6.300005 6.738815 0.000000 2.872822 2.877352 1.346940 5.393275 0.000000 4.166430 4.168159 4.156405 2.582675 2.810602 0.000000 1.910951 4.180354 2.365378 4.815230 1.407172 2.403999 0.000000 4.174224 1.918723 2.434863 4.813090 1.406739 2.398863 2.403640 0.000000 2.852691 4.699875 3.643290 3.496609 2.437003 1.401200 1.383151 2.781158 0.000000 4.699952 2.857547 3.692972 3.495704 2.441807 1.399210 2.789011 1.384176 2.430557 0.000000 5.290854 5.294397 5.580775 1.158134 4.235142 1.424541 3.705645 3.702350 2.444448 2.442814 0.000000 2.958355 5.781536 4.511005 3.477415 3.417317 2.155704 2.146727 3.862831 1.081697 3.408554 2.665651 0.000000 5.781666 2.962533 4.579686 3.480163 3.421855 2.155923 3.870737 2.149395 3.410168 1.081738 2.667045 4.300921 0.000000 3.986071 2.564691 0.969448 7.187657 1.928065 4.630298 3.194973 2.510841 4.361124 3.885887 6.038156 5.308682 4.606864 0.000000 C7H3Br2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:-2.8637,-.9348,.0001;2.8705,-.9085,-.0001;-.0615,-2.0536,.0001;-.028,4.6852,0;.0001,-.708,0;-.0118,2.1025,0;-1.2063,.0163,.0001;1.1973,.0307,0;-1.2238,1.3994,.0001;1.2067,1.4148,0;-.0203,3.5271,0;-2.1613,1.939,.0001;2.1396,1.9625,-.0001;.8223,-2.452,-.0001; 0.6501194 0.3668360 0.2345110 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= 508 RedAO= T EigKep= 1.91D-06 NBF= 508 NBsUse= 506 1.00D-06 EigRej= 8.93D-07 NBFU= 506 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= 564 564 564 564 564 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -5546.92768974980 -5546.96149310576 -0.033803355956 -5546.96140460026 0.000088505503 -5546.96172262327 -0.000318023019 -5546.96174654280 -0.000023919523 -5546.96174809085 -0.000001548054 -5546.96174835121 -0.000000260361 -5546.96174839387 -0.000000042662 -5546.96174839890 -0.000000005030 -5546.96174839887 0.000000000031 -5546.96174839882 0.000000000053 -5546.96174839870 0.000000000123 -5546.96174840 12 5.539008744645e+03 -1.543159119071e+04 3.245924652094e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323942998 LenY= 11323608336 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. PT1904.500S Tue Apr 4 15:36:51 2023 -482.85569 -482.84383 -62.50861 -62.49672 -56.32881 -56.32500 -56.32497 -56.31703 -56.31317 -56.31295 -19.18809 -14.32859 -10.28707 -10.25903 -10.25477 -10.23396 -10.23228 -10.21858 -10.21691 -8.71966 -8.70777 -6.55006 -6.53853 -6.53847 -6.53841 -6.52674 -6.52610 -2.66117 -2.65786 -2.65772 -2.64954 -2.64850 -2.64849 -2.64625 -2.64577 -2.63634 -2.63634 -1.10154 -0.93066 -0.90665 -0.84984 -0.82448 -0.77457 -0.75194 -0.68076 -0.64127 -0.58588 -0.55875 -0.52995 -0.46691 -0.46241 -0.45025 -0.43662 -0.42281 -0.40926 -0.39139 -0.38257 -0.36410 -0.35801 -0.35634 -0.32342 -0.31762 -0.30531 -0.26966 -0.25718 -0.06526 -0.05170 -0.04872 -0.01779 -0.00838 0.00999 0.01424 0.01679 0.03421 0.03605 0.03986 0.04723 0.04921 0.05420 0.06022 0.06552 0.06864 0.07322 0.07512 0.09271 0.09307 0.10526 0.11068 0.11248 0.11759 0.12084 0.13026 0.14047 0.14984 0.15816 0.15921 0.16031 0.16142 0.17240 0.18082 0.18245 0.18722 0.19619 0.20667 0.20776 0.20905 0.21359 0.22135 0.22766 0.23533 0.23731 0.23971 0.24207 0.25307 0.25572 0.25675 0.26747 0.27573 0.27762 0.28082 0.28103 0.28850 0.29136 0.29614 0.30288 0.31185 0.33035 0.33775 0.34827 0.35254 0.37051 0.37757 0.38418 0.40234 0.40291 0.40520 0.40891 0.43747 0.44516 0.45824 0.45837 0.46251 0.46396 0.46710 0.48502 0.48768 0.48954 0.49166 0.50346 0.51100 0.51521 0.52440 0.53581 0.53790 0.56492 0.56577 0.57158 0.58797 0.60133 0.60688 0.60791 0.60867 0.61953 0.62819 0.63830 0.64551 0.65898 0.67107 0.67664 0.68780 0.68792 0.70810 0.70967 0.71523 0.72062 0.73507 0.74859 0.77786 0.77943 0.78226 0.80606 0.81140 0.81206 0.82739 0.85567 0.86656 0.86894 0.88771 0.88984 0.90005 0.90279 0.90812 0.92577 0.93694 0.94282 0.94797 0.97000 0.97325 0.98490 1.01130 1.01367 1.01682 1.02783 1.04494 1.05750 1.07373 1.07427 1.08809 1.09212 1.10144 1.11540 1.12749 1.12804 1.16527 1.18948 1.19298 1.21899 1.22914 1.23329 1.23615 1.24230 1.27887 1.27889 1.28626 1.29246 1.29288 1.30155 1.31255 1.33374 1.34206 1.36374 1.38345 1.38685 1.41282 1.42957 1.44261 1.44783 1.45044 1.47638 1.48204 1.48928 1.50979 1.51108 1.52374 1.53118 1.54580 1.54636 1.55404 1.56631 1.59447 1.61230 1.61483 1.62391 1.62456 1.63024 1.63825 1.64561 1.64843 1.69351 1.69578 1.70658 1.71371 1.71692 1.72796 1.74011 1.75860 1.77946 1.78026 1.81860 1.88595 1.89478 1.90310 1.91003 1.93199 1.99475 2.00315 2.01258 2.02328 2.04070 2.04998 2.06184 2.07841 2.09400 2.14422 2.15441 2.21340 2.24200 2.25411 2.26968 2.28281 2.31065 2.35857 2.37438 2.40041 2.42752 2.44707 2.45968 2.47520 2.49777 2.57422 2.58613 2.61574 2.61723 2.62703 2.69962 2.72412 2.75340 2.75693 2.75714 2.77319 2.79654 2.80473 2.83329 2.84551 2.84756 2.85972 2.87118 2.87827 2.88257 2.95957 2.96675 2.97719 2.99089 2.99158 3.06503 3.09340 3.09881 3.10090 3.11264 3.13326 3.18593 3.20949 3.20994 3.22359 3.22870 3.23495 3.28380 3.28462 3.30154 3.31689 3.35605 3.35987 3.37854 3.40128 3.40173 3.41122 3.41974 3.42575 3.43778 3.45086 3.48638 3.50894 3.51419 3.53192 3.54992 3.58117 3.58507 3.59124 3.60560 3.65245 3.66245 3.69065 3.71820 3.72314 3.72618 3.76545 3.80219 3.81642 3.88241 3.89075 3.91358 3.93665 3.95027 3.95791 4.05521 4.06506 4.08801 4.13995 4.14441 4.15539 4.17754 4.21728 4.29316 4.29849 4.30484 4.31338 4.34940 4.37358 4.37922 4.40209 4.40768 4.43214 4.47049 4.54099 4.57878 4.60458 4.62337 4.66557 4.69453 4.71671 4.83018 4.85598 4.97237 5.01684 5.08228 5.14914 5.20447 5.22510 5.26679 5.40910 5.52905 5.55973 5.60505 5.67679 5.77851 5.80688 5.85935 5.92255 6.18423 6.37727 6.49277 6.54788 6.69166 6.92763 6.99815 7.00281 7.05006 7.07092 7.07219 7.08271 7.11412 7.14925 7.16997 7.18350 7.25062 7.30266 7.32266 7.32834 7.36250 7.36567 7.44858 7.45610 7.45724 7.57106 7.57333 7.57427 7.58381 7.60354 7.69079 7.72767 7.76905 7.81191 7.81381 7.88312 7.90939 7.99488 8.00471 8.03527 8.06043 8.11549 8.21831 8.29619 8.36916 8.38579 8.45736 8.60833 8.67658 8.68626 8.75621 8.76014 8.76849 8.77211 8.91163 8.97729 9.01529 9.02918 9.32924 10.18940 10.20443 10.86133 10.91651 11.16418 14.36150 14.47307 14.50195 14.88021 15.07995 24.12629 24.82806 25.03996 25.25803 25.33807 25.39632 25.74645 37.01789 48.19361 48.22477 50.18280 289.77393 289.80340 289.97364 290.04663 290.34163 290.396451021 .05090 1021.08654 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br O N C C C C C C C H H H -0.088068 -0.143562 -0.652867 -1.120521 0.164859 1.030262 0.102904 0.363883 -0.527154 -0.527936 0.746790 0.173665 0.174413 0.303332 -0.00000 1.9096 -4.4700 -0.0002 4.8608 -82.8251 -116.1262 -89.3839 -3.7806 -0.0004 0.0012 13.2867 -20.0145 6.7278 -3.7806 -0.0004 0.0012 7.9789 -273.4468 -0.0014 12.5795 -21.0277 -0.0010 0.6706 -25.9673 -0.0009 0.0001 -2033.9456 -2954.4555 -102.7926 -1.4613 0.0369 -20.7421 0.0102 0.0436 -0.0017 -631.3322 -383.5163 -350.7196 0.0009 0.0110 0.0842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-04-04T00:00:00.000 0 Single Point bromoxynil CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-5546.9617484 RMSD=3.199e-09 Dipole=-0.7435319,1.7619378,-0.000078 Quadrupole=9.8530434,-14.855007,5.0019636,-2.9198223,0.000272,-0.0009017 PG=C01 [X(C7H3Br2N1O1)] 0 2.8669866585 0.8396507347 0.0001043722 0 -2.8672946339 0.8385997417 -0.0001343514 0 0.0696978471 1.9707635247 0.0000870372 0 0.0065255563 -4.7677554699 -0.0000114453 0 0.0021566808 0.6255176236 0.0000424042 0 0.0016568687 -2.1850846632 0.000040107 0 1.2053682856 -0.1041495645 0.0000693577 0 -1.198269251 -0.1078944218 -0.000028382 0 1.2167263762 -1.4872541116 0.0000761093 0 -1.2138260202 -1.4919825989 -0.0000198474 0 0.0039314282 -3.6096242274 0.0000437071 0 2.1518445986 -2.0309651179 0.0001060492 0 -2.1490738709 -2.0355536821 -0.0000626222 0 -0.8123172431 2.3731062217 -0.0000818541