Gaussian 16 GINC-VELLON APULGAR Optimization bromoxynil CONF1 gas 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 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:2.8208,.8363,.0002;-2.8357,.8219,.0002;.0765,1.9477,.0003;.0016,-4.7558,.0006;.0007,.6231,0;.0015,-2.1785,-.0006;1.2007,-.1002,-.0001;-1.1943,-.1055,-.0001;1.2063,-1.4794,-.0004;-1.2039,-1.4865,-.0004;.0027,-3.6045,.0006;2.1425,-2.0197,-.0002;-2.1387,-2.029,-.0003;-.7965,2.3576,.0003; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5011674/Gau-8487.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5011674/" chk=/home/apulgar/almacen/pesticidas/6_herbicides/bromoxynil/gaussian/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 gas 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 1.8714 1.8853 1.3267 0.9644 1.1513 1.4011 1.3996 1.393 1.3898 1.426 1.3792 1.3811 1.081 1.0809 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 13 111.8787 117.8092 124.6439 117.5469 120.0138 120.075 119.9112 118.8871 119.796 121.3169 119.1644 119.071 121.7647 119.8912 119.8841 120.2247 119.4665 120.0139 120.5197 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 -2 179.8958 estimate D2E/DX2|estimate D2E/DX2 180.0621 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 13 179.9981 -0.0032 0.0042 -179.9976 -179.9947 0.0036 -0.004 179.9971 179.9948 -0.0041 -0.0075 179.98 -179.9302 0.0574 0.007 -179.9804 179.9297 -0.0577 -179.9996 0.0129 0.0022 -179.9853 180.0 -0.0127 -0.0011 179.9862 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 1110.8857826450 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= 1.67D-06 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 8 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02104 0.02193 0.02202 0.02206 0.02216 0.02255 0.02258 0.02288 0.02296 0.02661 0.06178 0.08019 0.15239 0.15705 0.16045 0.18647 0.20133 0.23267 0.23477 0.23662 0.24829 0.25008 0.26034 0.29068 0.35609 0.35885 0.38303 0.41598 0.42583 0.44442 0.47274 0.48563 0.50466 0.54578 0.56522 1.32136 -3.09815998e-08 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 3.59990 3.62646 2.53759 1.83051 2.18349 2.65781 2.65679 2.64857 2.64494 2.69970 2.61791 2.61690 2.04358 2.04336 1.91649 2.07492 2.15801 2.05025 2.09331 2.09607 2.09380 2.08171 2.08540 2.11607 2.06541 2.08561 2.13216 2.09453 2.09668 2.09198 2.08004 2.10234 2.10081 3.14017 3.14143 3.14158 -0.00001 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00000 -3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 -0.00000 -3.14159 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00006 0.00003 -0.00003 0.00003 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 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 0.00002 0.00003 0.00006 0.00002 -0.00001 -0.00005 -0.00003 -0.00003 0.00002 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00006 -0.00004 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00024 0.00012 -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 -0.00009 -0.00007 -0.00001 -0.00003 0.00000 -0.00011 0.00009 -0.00006 0.00008 0.00003 0.00007 -0.00004 0.00001 0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00005 -0.00006 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00005 -0.00006 -0.00002 -0.00006 0.00008 0.00001 0.00002 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00007 -0.00004 0.00005 -0.00001 -0.00000 -0.00015 0.00006 -0.00009 0.00010 0.00002 0.00008 -0.00008 0.00000 0.00000 -0.00003 0.00003 -0.00002 -0.00000 0.00000 0.00005 -0.00006 0.00004 -0.00006 0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00004 -0.00003 -0.00005 0.00009 0.00024 0.00014 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 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 3.59983 3.62642 2.53764 1.83050 2.18349 2.65766 2.65685 2.64848 2.64503 2.69971 2.61799 2.61682 2.04358 2.04336 1.91646 2.07494 2.15799 2.05025 2.09332 2.09613 2.09374 2.08175 2.08535 2.11609 2.06541 2.08559 2.13219 2.09452 2.09673 2.09194 2.08001 2.10229 2.10089 3.14041 3.14157 3.14159 -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| 0.000057 0.000013 0.000252 0.000055 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.747806e-08 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 1.905 1.919 1.3428 0.9687 1.1555 1.4065 1.4059 1.4016 1.3996 1.4286 1.3853 1.3848 1.0814 1.0813 -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 = 0.0|-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 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 13 109.8068 118.8841 123.645 117.4709 119.9379 120.096 119.9661 119.2731 119.4848 121.2421 118.3395 119.4965 122.1641 120.0075 120.1308 119.8617 119.1775 120.4552 120.3673 -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 A20 4 11 6 13 -1 179.9186 -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 6 179.9995 -0.0005 -0.0001 180.0 -180.0002 0.0 0.0002 -179.9999 -179.9998 0.0001 -0.0002 180.0001 179.9995 -0.0003 0.0003 -180.0002 -179.9994 0.0002 -179.9998 0.0 0.0001 -180.0002 179.9997 0.0001 -0.0003 -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 -0.0135295044 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:2.8208,.8363,.0002;-2.8357,.8219,.0002;.0765,1.9477,.0002;.0016,-4.7558,.0006;.0007,.6231,0;.0015,-2.1785,-.0006;1.2007,-.1002,-.0001;-1.1943,-.1055,-.0001;1.2063,-1.4794,-.0004;-1.2038,-1.4865,-.0004;.0027,-3.6045,.0006;2.1425,-2.0197,-.0002;-2.1387,-2.029,-.0002;-.7965,2.3576,.0003; 0.000000 5.656589 0.000000 2.960857 3.122249 0.000000 6.262524 6.257891 6.703896 0.000000 2.828160 2.843410 1.326720 5.378924 0.000000 4.127689 4.129425 4.126881 2.577280 2.801645 0.000000 1.871362 4.140405 2.336199 4.807477 1.401132 2.399437 0.000000 4.124127 1.885265 2.414626 4.801645 1.399641 2.393205 2.395009 0.000000 2.822947 4.651234 3.608508 3.490855 2.423639 1.392986 1.379155 2.765987 0.000000 4.646870 2.826986 3.665105 3.484437 2.429318 1.389827 2.775509 1.381081 2.410155 0.000000 5.259507 5.258311 5.552685 1.151283 4.227641 1.425998 3.703374 3.698132 2.442288 2.437551 0.000000 2.935444 5.732184 4.473127 3.474129 3.401770 2.146948 2.138103 3.846946 1.080965 3.388587 2.662778 0.000000 5.727767 2.934867 4.552071 3.466487 3.407514 2.145426 3.856405 2.142878 3.389902 1.080899 2.658579 4.281288 0.000000 3.924198 2.552829 0.964410 7.158014 1.908891 4.605750 3.166950 2.494984 4.328225 3.865632 6.015424 5.272441 4.587366 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:2.8264,-.9211,-.0001;-2.8302,-.9118,-.0001;.083,-2.0349,-.0001;.0021,4.6685,-.0005;.006,-.7105,.0001;.0043,2.0912,.0007;1.2053,.014,.0002;-1.1897,.0171,.0002;1.2097,1.3932,.0005;-1.2004,1.3981,.0005;.0042,3.5172,-.0005;2.1455,1.9343,.0003;-2.1358,1.9397,.0004;-.7896,-2.4456,-.0002; 0.6562032 0.3766356 0.2392915 -482.87300 -482.85258 -62.52595 -62.50550 -56.34625 -56.34241 -56.34233 -56.32596 -56.32198 -56.32170 -19.20238 -14.32698 -10.29700 -10.27090 -10.26397 -10.24454 -10.23128 -10.22812 -10.22404 -8.73587 -8.71543 -6.56724 -6.55451 -6.55400 -6.54734 -6.53391 -6.53315 -2.67825 -2.67465 -2.67420 -2.66411 -2.66409 -2.65827 -2.65447 -2.65391 -2.64321 -2.64321 -1.12838 -0.93816 -0.91998 -0.87191 -0.84166 -0.78934 -0.76575 -0.69660 -0.65810 -0.60637 -0.57334 -0.54761 -0.48396 -0.48087 -0.46789 -0.45131 -0.43853 -0.41956 -0.39678 -0.37964 -0.37679 -0.36823 -0.35649 -0.33947 -0.32632 -0.31142 -0.28028 -0.26591 -0.07061 -0.06367 -0.05282 -0.02175 -0.01899 0.00262 0.00936 0.01768 0.02647 0.02837 0.03532 0.04588 0.04896 0.05034 0.05838 0.05930 0.06530 0.07054 0.07629 0.08712 0.08959 0.10017 0.10888 0.11317 0.11378 0.11625 0.12209 0.13763 0.13932 0.15330 0.15630 0.15907 0.16022 0.16675 0.17645 0.18031 0.18759 0.19883 0.20932 0.21110 0.21757 0.22787 0.23003 0.23850 0.24313 0.24676 0.24931 0.25738 0.26760 0.27070 0.27639 0.28039 0.28647 0.28998 0.30027 0.30579 0.32061 0.35033 0.36234 0.36777 0.40090 0.40406 0.41773 0.42220 0.44210 0.47250 0.47850 0.50439 0.51134 0.51565 0.52711 0.52929 0.54925 0.55796 0.56567 0.57001 0.57856 0.58347 0.59787 0.59953 0.60648 0.62300 0.62336 0.64219 0.65721 0.68022 0.69785 0.70258 0.70906 0.71085 0.72596 0.73847 0.75213 0.75965 0.76264 0.79062 0.81784 0.83057 0.84010 0.86623 0.87943 0.88712 0.90491 0.90799 0.90910 0.93791 0.95014 0.96913 0.98794 1.00187 1.04877 1.05708 1.06324 1.06496 1.06616 1.08063 1.11640 1.15218 1.15544 1.17670 1.18956 1.23105 1.25632 1.28018 1.28670 1.32274 1.37699 1.42216 1.45142 1.50643 1.50739 1.52540 1.57265 1.59708 1.60102 1.61987 1.67723 1.69153 1.71688 1.75825 1.76454 1.78176 1.81665 1.85717 1.86678 1.87630 1.91589 1.92406 1.93676 1.99200 2.00717 2.01886 2.04110 2.06055 2.07526 2.10267 2.11010 2.12232 2.13395 2.18507 2.23195 2.26422 2.29491 2.30490 2.33933 2.37108 2.48546 2.51980 2.57488 2.58502 2.61887 2.62697 2.66040 2.70611 2.73615 2.73868 2.75076 2.78868 2.83558 2.84643 2.95956 2.97077 2.99387 3.03782 3.03968 3.05440 3.05467 3.10323 3.13050 3.14458 3.17320 3.20253 3.31300 3.37480 3.41595 3.57904 3.59274 3.65518 3.87822 3.89594 3.98015 4.02739 4.03895 4.06419 4.09959 4.12258 4.14135 4.18011 4.18525 4.20069 4.21430 4.36533 4.39422 4.54931 4.57080 4.61229 4.81042 4.96686 5.41011 5.74632 6.73769 6.75673 7.52374 7.54790 7.65916 7.68262 7.72612 7.75039 23.44492 23.83943 23.87527 23.97341 24.05600 24.13152 24.46800 35.89590 47.98759 48.00661 49.91629 289.72067 289.74551 289.86134 289.88149 289.94751 289.97215 1020.800441020 .81908 1-A. -1.4500 -3.7871 0.0007 4.0552 -82.4159 -109.1245 -89.4211 3.4134 0.0002 0.0045 11.2379 -15.4707 4.2327 3.4134 0.0002 0.0045 -3.4303 -229.3981 -0.0090 -9.4774 -24.6549 -0.0048 -0.1756 -25.3690 0.0190 -0.0007 -1966.7912 -2685.4299 -102.3617 -3.3527 0.0053 25.3352 0.1303 0.0073 0.0071 -617.5081 -374.6326 -342.5061 0.0151 0.0034 0.0301 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:2.8684,.8409,0;-2.8495,.8619,0;.0607,1.969,0;.0016,-4.7726,.0001;.008,.6272,0;.0023,-2.1885,0;1.2119,-.0999,0;-1.192,-.1052,0;1.2146,-1.4852,0;-1.2105,-1.4899,0;.0028,-3.6171,0;2.1535,-2.0219,0;-2.1507,-2.024,0;-.8371,2.3327,0; 0.000000 5.717954 0.000000 3.025856 3.113694 0.000000 6.303156 6.314814 6.741889 0.000000 2.868321 2.867186 1.342836 5.399832 0.000000 4.170383 4.175882 4.157970 2.584071 2.815763 0.000000 1.904985 4.173803 2.367677 4.826888 1.406455 2.413629 0.000000 4.169172 1.919038 2.423175 4.817597 1.405913 2.401355 2.403957 0.000000 2.854114 4.693232 3.641918 3.504001 2.432772 1.401561 1.385336 2.774226 0.000000 4.697898 2.866586 3.685130 3.499357 2.442770 1.399641 2.792924 1.384801 2.425153 0.000000 5.299594 5.310172 5.586477 1.155455 4.244377 1.428617 3.719258 3.709620 2.452228 2.448968 0.000000 2.950702 5.774640 4.506347 3.492414 3.408921 2.157660 2.140204 3.855642 1.081416 3.405828 2.677727 0.000000 5.779193 2.969327 4.564499 3.491035 3.418951 2.159260 3.874214 2.144960 3.408176 1.081297 2.678769 4.304198 0.000000 3.994516 2.492637 0.968663 7.154677 1.903427 4.598529 3.180623 2.463663 4.334348 3.840839 6.008884 5.282646 4.550482 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:2.8535,-.9499,0;-2.8642,-.9056,0;.0332,-2.0459,0;.051,4.696,-.0001;-.0042,-.7036,0;.0222,2.1121,0;1.2079,.0098,0;-1.1958,.0425,0;1.2264,1.395,0;-1.1985,1.4273,0;.039,3.5406,0;2.1714,1.9209,0;-2.1325,1.9721,0;-.8687,-2.3993,0; 0.6465573 0.3688393 0.2348597 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 -5.70473801e-01 -1.48995530e+00 2.60377810e-04 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 0.012821009 0.006208826 0.000001356 -0.010280672 0.007613333 0.000000981 0.002070445 0.015081017 0.000004216 0.000022714 -0.009748625 0.000043387 -0.000320510 -0.008140040 -0.000004974 0.000434423 -0.005640360 0.000111178 -0.003805858 -0.003721547 -0.000014993 0.003373604 -0.003431676 -0.000015491 0.005112563 -0.002839399 -0.000000265 -0.005504548 -0.002307725 -0.000001329 -0.000013577 0.006855065 -0.000121818 0.000710086 0.000425334 -0.000001905 -0.000738328 0.000439737 -0.000000905 -0.003881350 -0.000793940 0.000000562 0.015081017 0.004823472 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -5546.91818892343 -5546.91819266341 -0.000003739984 -5546.91819269678 -0.000000033365 -5546.91819270363 -0.000000006855 -5546.91819271734 -0.000000013712 -5546.91819271731 0.000000000034 -5546.91819271733 -0.000000000021 -5546.91819271751 -0.000000000182 -5546.91819271732 0.000000000195 -5546.91819271736 -0.000000000042 -5546.91819272 10 5.539171624219e+03 -1.543383987016e+04 3.247036073793e+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) PT3891.500S Tue Apr 4 15:04:23 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 -0.050586 -0.115310 -0.104084 -0.178716 -1.672014 2.496446 1.323599 1.403423 -1.169229 -1.137377 -1.360546 0.162196 0.160739 0.241457 -0.00000 -482.87432 -482.85366 -62.52710 -62.50636 -56.34748 -56.34357 -56.34346 -56.32692 -56.32281 -56.32257 -19.20194 -14.32970 -10.30071 -10.27564 -10.26919 -10.24936 -10.23580 -10.23254 -10.22700 -8.73679 -8.71602 -6.56822 -6.55543 -6.55481 -6.54805 -6.53435 -6.53370 -2.67914 -2.67561 -2.67507 -2.66495 -2.66493 -2.65886 -2.65503 -2.65456 -2.64365 -2.64365 -1.12164 -0.93679 -0.91833 -0.86633 -0.83834 -0.78911 -0.76691 -0.69421 -0.65774 -0.60336 -0.57348 -0.54548 -0.48498 -0.47690 -0.46835 -0.45056 -0.43695 -0.41813 -0.39743 -0.38121 -0.37438 -0.36681 -0.35688 -0.34073 -0.32657 -0.31238 -0.28292 -0.26798 -0.07438 -0.06616 -0.06284 -0.02700 -0.02099 0.00244 0.00896 0.01473 0.02678 0.02817 0.03473 0.04532 0.04712 0.04921 0.05756 0.05863 0.06438 0.06875 0.07518 0.08597 0.08926 0.09941 0.10670 0.11268 0.11327 0.11517 0.12120 0.13475 0.13824 0.15253 0.15527 0.15794 0.15911 0.16549 0.17577 0.17987 0.18641 0.19603 0.20649 0.20944 0.21557 0.22724 0.22942 0.23933 0.24081 0.24505 0.24747 0.25644 0.26815 0.26947 0.27551 0.27950 0.28501 0.28745 0.29710 0.30336 0.31695 0.34742 0.35859 0.36775 0.39881 0.40110 0.41608 0.41770 0.43454 0.46810 0.47593 0.49901 0.50906 0.51227 0.52482 0.52953 0.54563 0.55721 0.56325 0.56666 0.57816 0.58020 0.59416 0.59623 0.60040 0.61733 0.62182 0.64057 0.65390 0.67745 0.69376 0.69752 0.70895 0.70979 0.72333 0.73722 0.75295 0.75301 0.75600 0.78738 0.81567 0.82649 0.83280 0.86083 0.87889 0.88424 0.90219 0.90466 0.90567 0.93484 0.94325 0.96784 0.98528 0.99220 1.04404 1.05335 1.05984 1.06127 1.06143 1.07851 1.11070 1.14945 1.15262 1.17566 1.18158 1.22359 1.25841 1.27723 1.28155 1.31586 1.37208 1.41771 1.44358 1.49685 1.50081 1.51775 1.56859 1.58382 1.59416 1.61722 1.66892 1.68777 1.70850 1.74853 1.75790 1.77523 1.80750 1.84987 1.85619 1.87074 1.90574 1.91921 1.93207 1.98816 2.00416 2.01204 2.03360 2.05384 2.07180 2.09703 2.10261 2.11356 2.12509 2.17443 2.21422 2.25884 2.28348 2.29638 2.32896 2.35879 2.47507 2.50081 2.56919 2.58352 2.61328 2.62149 2.64854 2.70308 2.73031 2.73471 2.74655 2.78279 2.83184 2.84328 2.95407 2.96302 2.98013 3.02120 3.03235 3.03515 3.05264 3.08509 3.11929 3.12664 3.15215 3.19298 3.29568 3.36347 3.40669 3.55717 3.57408 3.64283 3.85631 3.88982 3.97563 4.02188 4.03337 4.06081 4.09819 4.12133 4.13580 4.17783 4.17814 4.19378 4.20697 4.35254 4.38063 4.54378 4.56747 4.60287 4.79632 4.96685 5.41152 5.71736 6.72801 6.74190 7.52190 7.54598 7.65179 7.67695 7.71741 7.74034 23.43854 23.81961 23.85366 23.94301 24.03139 24.10063 24.44792 35.88338 47.98040 47.99594 49.90647 289.71789 289.74254 289.85299 289.87489 289.93821 289.96252 1020.791611020 .80594 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 -0.057277 -0.120486 -0.107444 -0.172915 -1.728899 2.491914 1.384072 1.463386 -1.182869 -1.164895 -1.365878 0.164684 0.162659 0.233949 -0.00000 -5.98177807e-01 -1.38718514e+00 7.41519122e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5204 -3.5259 0.0002 3.8397 -82.0862 -109.7526 -89.6580 3.1183 0.0000 0.0009 11.7460 -15.9204 4.1743 3.1183 0.0000 0.0009 -4.0333 -228.6636 -0.0000 -11.4523 -25.5739 0.0000 -0.3903 -25.6141 0.0042 0.0000 -2002.8710 -2727.7939 -102.8703 -5.5099 -0.0021 12.7445 0.0245 -0.0025 0.0042 -625.6909 -382.1515 -347.2947 0.0016 -0.0004 -0.8262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -5546.9181927 3.627E-9 2.657E-5 8.677321,-11.7808159,3.1034949,-2.5524635,-0.0000178,0.0006559 C01 [X(C7H3Br2N1O1)] -0.5823126 1.3939194 -0.0000742 -0.000016819 -0.000013290 0.000000103 0.000012662 -0.000007454 0.000000122 -0.000003622 0.000020326 -0.000000176 0.000011220 -0.000007183 -0.000005906 0.000067581 -0.000028779 0.000000028 0.000079332 0.000008259 -0.000004936 -0.000035689 0.000069554 0.000000398 -0.000021571 -0.000038138 0.000000521 -0.000027819 -0.000044293 -0.000000633 -0.000046406 0.000047390 -0.000000993 -0.000032500 0.000001227 0.000011512 0.000006006 0.000005646 -0.000000102 0.000002525 -0.000009013 -0.000000024 0.000005100 -0.000004253 0.000000088 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.8684,.8409,0;-2.8495,.8619,0;.0607,1.969,0;.0016,-4.7726,.0001;.008,.6272,0;.0023,-2.1885,0;1.2119,-.0999,0;-1.192,-.1052,0;1.2146,-1.4852,0;-1.2105,-1.4899,0;.0028,-3.6171,0;2.1535,-2.0219,0;-2.1507,-2.024,0;-.8371,2.3327,0; Gaussian 16 GINC-VELLON APULGAR Optimization bromoxynil CONF1 gas 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:2.8684,.8409,0;-2.8495,.8619,0;.0607,1.969,0;.0016,-4.7726,.0001;.008,.6272,0;.0023,-2.1885,0;1.2119,-.0999,0;-1.192,-.1052,0;1.2146,-1.4852,0;-1.2105,-1.4899,0;.0028,-3.6171,0;2.1535,-2.0219,0;-2.1507,-2.024,0;-.8371,2.3327,0; Optimization bromoxynil CONF1 gas 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/gas/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 1.905 1.919 1.3428 0.9687 1.1555 1.4065 1.4059 1.4016 1.3996 1.4286 1.3853 1.3848 1.0814 1.0813 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 13 109.8068 118.8841 123.645 117.4709 119.9379 120.096 119.9661 119.2731 119.4848 121.2421 118.3395 119.4965 122.1641 120.0075 120.1308 119.8617 119.1775 120.4552 120.3673 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 -2 179.9186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9904 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 13 179.9995 -0.0005 -0.0001 180.0 179.9998 0.0 0.0002 -179.9999 -179.9998 0.0001 -0.0002 -179.9999 179.9995 -0.0003 0.0003 179.9998 -179.9994 0.0002 -179.9998 0.0 0.0001 179.9998 179.9997 0.0001 -0.0003 -179.9998 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. 0.00892 0.01547 0.01706 0.01796 0.02050 0.02307 0.02484 0.02633 0.02843 0.03043 0.06210 0.07743 0.11702 0.12200 0.14202 0.15048 0.16309 0.17610 0.18949 0.19164 0.20854 0.21839 0.23249 0.23611 0.34096 0.35737 0.36347 0.36631 0.40317 0.42767 0.45451 0.46851 0.48180 0.50365 0.51854 1.22351 Angle between quadratic step and forces= 26.28 degrees. 1 2 0.00005949 0.00000001 0.00000001 0.00000000 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 3.59990 3.62646 2.53759 1.83051 2.18349 2.65781 2.65679 2.64857 2.64494 2.69970 2.61791 2.61690 2.04358 2.04336 1.91649 2.07492 2.15801 2.05025 2.09331 2.09607 2.09380 2.08171 2.08540 2.11607 2.06541 2.08561 2.13216 2.09453 2.09668 2.09198 2.08004 2.10234 2.10081 3.14017 3.14143 3.14158 -0.00001 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00000 -3.14159 -0.00000 0.00000 3.14159 3.14159 0.00000 -0.00000 -3.14159 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00006 0.00003 -0.00003 0.00003 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 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 -0.00010 -0.00007 0.00005 -0.00001 0.00001 -0.00020 0.00012 -0.00014 0.00015 0.00002 0.00013 -0.00012 0.00001 0.00000 -0.00003 0.00004 -0.00005 0.00001 0.00001 0.00011 -0.00012 0.00005 -0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00009 -0.00009 -0.00004 -0.00009 0.00012 0.00025 0.00017 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00010 -0.00007 0.00005 -0.00001 0.00001 -0.00020 0.00012 -0.00014 0.00015 0.00002 0.00013 -0.00012 0.00001 0.00000 -0.00003 0.00004 -0.00005 0.00001 0.00001 0.00011 -0.00012 0.00005 -0.00007 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00009 -0.00009 -0.00004 -0.00009 0.00012 0.00025 0.00017 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 3.59980 3.62638 2.53764 1.83050 2.18350 2.65762 2.65691 2.64843 2.64509 2.69971 2.61803 2.61678 2.04359 2.04336 1.91646 2.07496 2.15797 2.05026 2.09332 2.09618 2.09369 2.08176 2.08534 2.11608 2.06539 2.08562 2.13218 2.09452 2.09677 2.09190 2.08001 2.10225 2.10093 3.14042 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 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| 0.000057 0.000013 0.000204 0.000059 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.523940e-08 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 1.905 1.919 1.3428 0.9687 1.1555 1.4065 1.4059 1.4016 1.3996 1.4286 1.3853 1.3848 1.0814 1.0813 -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 = 0.0|-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 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 13 109.8068 118.8841 123.645 117.4709 119.9379 120.096 119.9661 119.2731 119.4848 121.2421 118.3395 119.4965 122.1641 120.0075 120.1308 119.8617 119.1775 120.4552 120.3673 -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 A20 4 11 6 13 -1 179.9186 -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 -180.0005 -0.0005 -0.0001 180.0 -180.0002 0.0 0.0002 -179.9999 180.0002 0.0001 -0.0002 180.0001 -180.0005 -0.0003 0.0003 -180.0002 180.0006 0.0002 180.0002 0.0 0.0001 179.9998 179.9997 0.0001 -0.0003 -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 1100.7275261491 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 -0.0135467213 0.000000 5.717954 0.000000 3.025856 3.113694 0.000000 6.303156 6.314814 6.741889 0.000000 2.868321 2.867186 1.342836 5.399832 0.000000 4.170383 4.175882 4.157970 2.584071 2.815763 0.000000 1.904985 4.173803 2.367677 4.826888 1.406455 2.413629 0.000000 4.169172 1.919038 2.423175 4.817597 1.405913 2.401355 2.403957 0.000000 2.854114 4.693232 3.641918 3.504001 2.432772 1.401561 1.385336 2.774226 0.000000 4.697898 2.866586 3.685130 3.499357 2.442770 1.399641 2.792924 1.384801 2.425153 0.000000 5.299594 5.310172 5.586477 1.155455 4.244377 1.428617 3.719258 3.709620 2.452228 2.448968 0.000000 2.950702 5.774640 4.506347 3.492414 3.408921 2.157660 2.140204 3.855642 1.081416 3.405828 2.677727 0.000000 5.779193 2.969327 4.564499 3.491035 3.418951 2.159260 3.874214 2.144960 3.408176 1.081297 2.678769 4.304198 0.000000 3.994516 2.492637 0.968663 7.154677 1.903427 4.598529 3.180623 2.463663 4.334348 3.840839 6.008884 5.282646 4.550482 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:2.8535,-.9499,0;-2.8642,-.9056,0;.0332,-2.0459,0;.051,4.696,-.0001;-.0042,-.7036,0;.0222,2.1121,0;1.2079,.0098,0;-1.1958,.0425,0;1.2264,1.395,0;-1.1985,1.4273,0;.039,3.5406,0;2.1714,1.9209,0;-2.1325,1.9721,0;-.8687,-2.3993,0; 0.6465573 0.3688393 0.2348597 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 -5546.91819271744 -5546.91819272 1 5.539171624554e+03 -1.543383986956e+04 3.247036072863e+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 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= 2.41D+02 9.57D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.57D-14 2.22D-09 XBig12= 6.62D+01 1.51D+00. 42 vectors produced by pass 2 Test12= 3.57D-14 2.22D-09 XBig12= 3.00D+00 2.09D-01. 42 vectors produced by pass 3 Test12= 3.57D-14 2.22D-09 XBig12= 4.13D-02 3.43D-02. 42 vectors produced by pass 4 Test12= 3.57D-14 2.22D-09 XBig12= 2.21D-04 2.95D-03. 42 vectors produced by pass 5 Test12= 3.57D-14 2.22D-09 XBig12= 5.00D-07 1.49D-04. 30 vectors produced by pass 6 Test12= 3.57D-14 2.22D-09 XBig12= 9.81D-10 3.68D-06. 4 vectors produced by pass 7 Test12= 3.57D-14 2.22D-09 XBig12= 2.00D-12 1.70D-07. 2 vectors produced by pass 8 Test12= 3.57D-14 2.22D-09 XBig12= 4.28D-15 8.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 288 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.215 0.045 172.238 0.000 -0.001 69.455 239.784 -1.834 282.332 0.000 -0.003 107.321 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2451S Tue Apr 4 15:09:31 2023 -482.87432 -482.85366 -62.52710 -62.50636 -56.34748 -56.34357 -56.34346 -56.32692 -56.32281 -56.32257 -19.20194 -14.32970 -10.30071 -10.27564 -10.26919 -10.24936 -10.23580 -10.23254 -10.22700 -8.73679 -8.71602 -6.56822 -6.55543 -6.55481 -6.54805 -6.53435 -6.53370 -2.67914 -2.67561 -2.67507 -2.66495 -2.66493 -2.65886 -2.65503 -2.65456 -2.64365 -2.64365 -1.12164 -0.93679 -0.91833 -0.86633 -0.83834 -0.78911 -0.76691 -0.69421 -0.65774 -0.60336 -0.57348 -0.54548 -0.48498 -0.47690 -0.46835 -0.45056 -0.43695 -0.41813 -0.39743 -0.38121 -0.37438 -0.36681 -0.35688 -0.34073 -0.32657 -0.31238 -0.28292 -0.26798 -0.07438 -0.06616 -0.06284 -0.02700 -0.02099 0.00244 0.00896 0.01473 0.02678 0.02817 0.03473 0.04532 0.04712 0.04921 0.05756 0.05863 0.06438 0.06875 0.07518 0.08597 0.08926 0.09941 0.10670 0.11268 0.11327 0.11517 0.12120 0.13475 0.13824 0.15253 0.15527 0.15794 0.15911 0.16549 0.17577 0.17987 0.18641 0.19603 0.20649 0.20944 0.21557 0.22724 0.22942 0.23933 0.24081 0.24505 0.24747 0.25644 0.26815 0.26947 0.27551 0.27950 0.28501 0.28745 0.29710 0.30336 0.31695 0.34742 0.35859 0.36775 0.39881 0.40110 0.41608 0.41770 0.43454 0.46810 0.47593 0.49901 0.50906 0.51227 0.52482 0.52953 0.54563 0.55721 0.56325 0.56666 0.57816 0.58020 0.59416 0.59623 0.60040 0.61733 0.62182 0.64057 0.65390 0.67745 0.69376 0.69752 0.70895 0.70979 0.72333 0.73722 0.75295 0.75301 0.75600 0.78738 0.81567 0.82649 0.83280 0.86083 0.87889 0.88424 0.90219 0.90466 0.90567 0.93484 0.94325 0.96784 0.98528 0.99220 1.04404 1.05335 1.05984 1.06127 1.06143 1.07851 1.11070 1.14945 1.15262 1.17566 1.18158 1.22359 1.25841 1.27723 1.28155 1.31586 1.37208 1.41771 1.44358 1.49685 1.50081 1.51775 1.56859 1.58382 1.59416 1.61722 1.66892 1.68777 1.70850 1.74853 1.75790 1.77523 1.80750 1.84987 1.85619 1.87074 1.90574 1.91921 1.93207 1.98816 2.00416 2.01204 2.03360 2.05384 2.07180 2.09703 2.10261 2.11356 2.12509 2.17443 2.21422 2.25884 2.28348 2.29638 2.32896 2.35879 2.47507 2.50081 2.56919 2.58352 2.61328 2.62149 2.64854 2.70308 2.73031 2.73471 2.74655 2.78279 2.83184 2.84328 2.95407 2.96302 2.98013 3.02120 3.03235 3.03515 3.05264 3.08509 3.11929 3.12664 3.15215 3.19298 3.29568 3.36347 3.40669 3.55717 3.57408 3.64283 3.85631 3.88982 3.97563 4.02188 4.03337 4.06081 4.09819 4.12133 4.13580 4.17783 4.17814 4.19378 4.20697 4.35254 4.38063 4.54378 4.56747 4.60287 4.79632 4.96685 5.41152 5.71736 6.72801 6.74190 7.52190 7.54598 7.65179 7.67695 7.71741 7.74034 23.43854 23.81961 23.85366 23.94301 24.03139 24.10063 24.44792 35.88338 47.98040 47.99594 49.90647 289.71789 289.74254 289.85299 289.87489 289.93821 289.96252 1020.791611020 .80594 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 -0.057277 -0.120486 -0.107444 -0.172915 -1.728899 2.491914 1.384072 1.463386 -1.182869 -1.164895 -1.365878 0.164684 0.162659 0.233949 -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 -0.057277 -0.120486 0.126505 -0.172915 -1.728899 2.491914 1.384072 1.463386 -1.018185 -1.002237 -1.365878 -0.00000 -5.98177851e-01 -1.38718491e+00 7.41772081e-05 1.59215130e+02 4.53438788e-02 1.72237566e+02 2.05585866e-04 -1.19749991e-03 6.94552620e+01 -1.1917 -0.7873 0.0036 0.0048 0.0102 2.6818 82.9511 107.4160 112.7890 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 82.9511 107.4160 112.7890 134.4022 189.2550 258.8016 262.8739 291.7850 316.6064 419.1297 436.9296 481.3246 486.0453 502.5239 621.4654 622.2422 698.0544 747.4971 764.8891 894.8096 902.1779 909.8368 1084.1583 1175.7089 1223.0429 1276.2734 1315.0755 1355.6685 1421.3588 1494.4889 1576.5659 1620.4144 2335.1924 3212.4174 3213.0380 3727.3892 12.1620 9.3652 16.5514 27.4988 4.5577 7.7214 22.4729 9.2369 10.4533 10.9037 1.0911 6.5992 5.3791 6.7229 6.1733 4.5714 7.7707 9.9350 7.8904 1.4052 8.6910 1.3642 3.2307 1.7352 2.6321 1.8643 4.2662 2.1426 3.5459 4.6166 5.7977 6.2890 12.6748 1.0930 1.0931 1.0654 0.0493 0.0637 0.1241 0.2927 0.0962 0.3047 0.9150 0.4633 0.6174 1.1286 0.1227 0.9008 0.7487 1.0003 1.4048 1.0428 2.2309 3.2707 2.7198 0.6629 4.1678 0.6653 2.2374 1.4132 2.3197 1.7892 4.3470 2.3200 4.2207 6.0751 8.4905 9.7294 40.7227 6.6453 6.6487 8.7215 0.0151 3.1498 4.3722 0.0751 0.3154 3.1439 0.0956 5.8924 5.4503 1.2318 83.7751 1.1791 0.1848 6.5645 7.2026 4.0727 6.2571 58.9187 29.2135 21.9990 3.3341 6.0885 2.3851 137.1281 22.4550 40.4325 65.4241 46.8954 18.7639 174.5106 33.6702 15.2451 52.5506 1.5708 2.1210 136.4288 0.00 0.00 -0.14 -0.00 0.00 -0.14 -0.00 -0.00 0.62 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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 -5546.9181927 1.606E-9 2.657E-5 0.0826396 0.0928197 -5546.8253731 -5546.8244289 -5546.8735687 8.6773202,-11.7808156,3.1034954,-2.5524638,-0.0000178,0.0006559 C01 [X(C7H3Br2N1O1)] -0.5823126 1.3939192 -0.0000742 -0.440119 -0.2472709 0.0000012 -0.2252541 -0.1080579 0.0000007 -0.0000005 0.0000022 -0.0048974 -0.4740875 0.201725 0.0000005 0.170412 -0.1811322 -0.0000005 0.0000025 0.0000006 0.0038577 -0.2612865 0.0875144 0.0000011 0.1298945 -1.5334634 -0.0000038 0.0000016 -0.0000109 -0.3077309 -0.2714518 -0.0003991 -0.0000003 0.0031049 -0.5677444 -0.0000607 0.0000003 -0.000026 -0.3037017 -0.3306198 -0.0358981 0. -0.0601698 1.3014941 0.0000063 0.0000013 0.0000087 0.1421741 0.024538 -0.0067964 0. 0.0229386 -0.1862118 0.0000045 0.0000006 -0.0000128 0.0585011 0.8389041 0.7374972 -0.000002 0.3588833 -0.021267 -0.000001 0.0000006 -0.0000012 -0.0771961 0.8186882 -0.7225118 -0.0000015 -0.2894882 -0.030368 0.0000004 -0.0000066 0.0000023 -0.0538855 -0.1302572 -0.0098833 -0.0000011 0.0158262 0.0632168 0.0000019 0.0000016 -0.0000161 -0.0595438 -0.1611688 0.0145911 0.0000013 -0.1056817 0.0605684 0.0000019 0.000001 -0.0000166 -0.0700925 -0.023203 -0.0029048 0.0000005 -0.0051017 0.6114507 0.0000525 -0.0000009 0.0000681 0.110866 0.0465432 0.0270451 0.0000002 0.022447 0.0903037 -0.0000011 0.0000014 0. 0.1342701 0.0451522 -0.0271733 0.0000003 -0.0192725 0.0902699 -0.000001 -0.000002 -0.0000002 0.1370138 0.3183679 -0.0155352 -0.0000003 -0.0185387 0.4109412 -0.0000002 -0.0000009 0.000002 0.2903652 159.2157907|0.1032303|172.2369055|-0.0002192|-0.0011951|69.455262 -0.000016820 -0.000013290 0.000000103 0.000012660 -0.000007452 0.000000122 -0.000003620 0.000020334 -0.000000176 0.000011220 -0.000007185 -0.000005907 0.000067589 -0.000028805 0.000000027 0.000079329 0.000008274 -0.000004937 -0.000035691 0.000069557 0.000000398 -0.000021571 -0.000038140 0.000000521 -0.000027827 -0.000044288 -0.000000633 -0.000046394 0.000047384 -0.000000993 -0.000032501 0.000001224 0.000011513 0.000006005 0.000005646 -0.000000102 0.000002526 -0.000009011 -0.000000024 0.000005095 -0.000004249 0.000000088 273.8889999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;1;2;4;3;12;13;14/rA:14nBr0Br0O0N0C0C0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;/rC:2.8684,.8409,0;-2.8495,.8619,0;.0607,1.969,0;.0016,-4.7726,.0001;.008,.6272,0;.0023,-2.1885,0;1.2119,-.0999,0;-1.192,-.1052,0;1.2146,-1.4852,0;-1.2105,-1.4899,0;.0028,-3.6171,0;2.1535,-2.0219,0;-2.1507,-2.024,0;-.8371,2.3327,0; 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 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:2.8684,.8409,0;-2.8495,.8619,0;.0607,1.969,0;.0016,-4.7726,.0001;.008,.6272,0;.0023,-2.1885,0;1.2119,-.0999,0;-1.192,-.1052,0;1.2146,-1.4852,0;-1.2105,-1.4899,0;.0028,-3.6171,0;2.1535,-2.0219,0;-2.1507,-2.024,0;-.8371,2.3327,0; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bromoxynil/gaussian/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bromoxynil CONF1 gas 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 1100.7275261491 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 -0.0135467213 0.000000 5.717954 0.000000 3.025856 3.113694 0.000000 6.303156 6.314814 6.741889 0.000000 2.868321 2.867186 1.342836 5.399832 0.000000 4.170383 4.175882 4.157970 2.584071 2.815763 0.000000 1.904985 4.173803 2.367677 4.826888 1.406455 2.413629 0.000000 4.169172 1.919038 2.423175 4.817597 1.405913 2.401355 2.403957 0.000000 2.854114 4.693232 3.641918 3.504001 2.432772 1.401561 1.385336 2.774226 0.000000 4.697898 2.866586 3.685130 3.499357 2.442770 1.399641 2.792924 1.384801 2.425153 0.000000 5.299594 5.310172 5.586477 1.155455 4.244377 1.428617 3.719258 3.709620 2.452228 2.448968 0.000000 2.950702 5.774640 4.506347 3.492414 3.408921 2.157660 2.140204 3.855642 1.081416 3.405828 2.677727 0.000000 5.779193 2.969327 4.564499 3.491035 3.418951 2.159260 3.874214 2.144960 3.408176 1.081297 2.678769 4.304198 0.000000 3.994516 2.492637 0.968663 7.154677 1.903427 4.598529 3.180623 2.463663 4.334348 3.840839 6.008884 5.282646 4.550482 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:2.8535,-.9499,0;-2.8642,-.9056,0;.0332,-2.0459,0;.051,4.696,-.0001;-.0042,-.7036,0;.0222,2.1121,0;1.2079,.0098,0;-1.1958,.0425,0;1.2264,1.395,0;-1.1985,1.4273,0;.039,3.5406,0;2.1714,1.9209,0;-2.1325,1.9721,0;-.8687,-2.3993,0; 0.6465573 0.3688393 0.2348597 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 -5546.91819271741 -5546.91819272 1 5.539171623894e+03 -1.543383986913e+04 3.247036073091e+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. PT36.400S Tue Apr 4 15:09:36 2023 -482.87432 -482.85366 -62.52710 -62.50636 -56.34748 -56.34357 -56.34346 -56.32692 -56.32281 -56.32257 -19.20194 -14.32970 -10.30071 -10.27564 -10.26919 -10.24936 -10.23580 -10.23254 -10.22700 -8.73679 -8.71602 -6.56822 -6.55543 -6.55481 -6.54805 -6.53435 -6.53370 -2.67914 -2.67561 -2.67507 -2.66495 -2.66493 -2.65886 -2.65503 -2.65456 -2.64365 -2.64365 -1.12164 -0.93679 -0.91833 -0.86633 -0.83834 -0.78911 -0.76691 -0.69421 -0.65774 -0.60336 -0.57348 -0.54548 -0.48498 -0.47690 -0.46835 -0.45056 -0.43695 -0.41813 -0.39743 -0.38121 -0.37438 -0.36681 -0.35688 -0.34073 -0.32657 -0.31238 -0.28292 -0.26798 -0.07438 -0.06616 -0.06284 -0.02700 -0.02099 0.00244 0.00896 0.01473 0.02678 0.02817 0.03473 0.04532 0.04712 0.04921 0.05756 0.05863 0.06438 0.06875 0.07518 0.08597 0.08926 0.09941 0.10670 0.11268 0.11327 0.11517 0.12120 0.13475 0.13824 0.15253 0.15527 0.15794 0.15911 0.16549 0.17577 0.17987 0.18641 0.19603 0.20649 0.20944 0.21557 0.22724 0.22942 0.23933 0.24081 0.24505 0.24747 0.25644 0.26815 0.26947 0.27551 0.27950 0.28501 0.28745 0.29710 0.30336 0.31695 0.34742 0.35859 0.36775 0.39881 0.40110 0.41608 0.41770 0.43454 0.46810 0.47593 0.49901 0.50906 0.51227 0.52482 0.52953 0.54563 0.55721 0.56325 0.56666 0.57816 0.58020 0.59416 0.59623 0.60040 0.61733 0.62182 0.64057 0.65390 0.67745 0.69376 0.69752 0.70895 0.70979 0.72333 0.73722 0.75295 0.75301 0.75600 0.78738 0.81567 0.82649 0.83280 0.86083 0.87889 0.88424 0.90219 0.90466 0.90567 0.93484 0.94325 0.96784 0.98528 0.99220 1.04404 1.05335 1.05984 1.06127 1.06143 1.07851 1.11070 1.14945 1.15262 1.17566 1.18158 1.22359 1.25841 1.27723 1.28155 1.31586 1.37208 1.41771 1.44358 1.49685 1.50081 1.51775 1.56859 1.58382 1.59416 1.61722 1.66892 1.68777 1.70850 1.74853 1.75790 1.77523 1.80750 1.84987 1.85619 1.87074 1.90574 1.91921 1.93207 1.98816 2.00416 2.01204 2.03360 2.05384 2.07180 2.09703 2.10261 2.11356 2.12509 2.17443 2.21422 2.25884 2.28348 2.29638 2.32896 2.35879 2.47507 2.50081 2.56919 2.58352 2.61328 2.62149 2.64854 2.70308 2.73031 2.73471 2.74655 2.78279 2.83184 2.84328 2.95407 2.96302 2.98013 3.02120 3.03235 3.03515 3.05264 3.08509 3.11929 3.12664 3.15215 3.19298 3.29568 3.36347 3.40669 3.55717 3.57408 3.64283 3.85631 3.88982 3.97563 4.02188 4.03337 4.06081 4.09819 4.12133 4.13580 4.17783 4.17814 4.19378 4.20697 4.35254 4.38063 4.54378 4.56747 4.60287 4.79632 4.96685 5.41152 5.71736 6.72801 6.74190 7.52190 7.54598 7.65179 7.67695 7.71741 7.74034 23.43854 23.81961 23.85366 23.94301 24.03139 24.10063 24.44792 35.88338 47.98040 47.99594 49.90647 289.71789 289.74254 289.85299 289.87489 289.93821 289.96252 1020.791611020 .80594 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 -0.057277 -0.120486 -0.107444 -0.172915 -1.728899 2.491914 1.384072 1.463386 -1.182869 -1.164895 -1.365878 0.164684 0.162659 0.233949 0.00000 -1.5204 -3.5259 0.0002 3.8397 -82.0862 -109.7526 -89.6580 3.1183 0.0000 0.0009 11.7460 -15.9204 4.1743 3.1183 0.0000 0.0009 -4.0333 -228.6636 -0.0000 -11.4523 -25.5739 0.0000 -0.3903 -25.6141 0.0042 0.0000 -2002.8710 -2727.7939 -102.8703 -5.5099 -0.0021 12.7445 0.0245 -0.0025 0.0042 -625.6909 -382.1515 -347.2947 0.0016 -0.0004 -0.8262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-5546.9181927 RMSD=3.055e-09 Dipole=-0.5823126,1.3939197,-0.0000742 Quadrupole=8.6773214,-11.7808159,3.1034945,-2.5524633,-0.0000178,0.0006559 PG=C01 [X(C7H3Br2N1O1)] 0 2.8683908494 0.8409133446 0.0000086543 0 -2.849524964 0.8619086409 0.000021913 0 0.0606942763 1.9690294606 0.0000286409 0 0.0016462606 -4.7726014404 0.0001163432 0 0.0080401708 0.6272266221 0.0000191351 0 0.0022842864 -2.1885303819 -0.0000009764 0 1.2119442322 -0.0999120237 0.0000106372 0 -1.1920065582 -0.1052214474 0.0000168433 0 1.2146228182 -1.4852457342 0.000001273 0 -1.2105261756 -1.4898988651 0.0000096522 0 0.0028392533 -3.6171474981 -0.0000220886 0 2.1534984565 -2.0218770927 -0.0000077609 0 -2.1506990183 -2.0240135209 0.0000049737 0 -0.837092444 2.3327429334 0.0000257799 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 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:2.8684,.8409,0;-2.8495,.8619,0;.0607,1.969,0;.0016,-4.7726,.0001;.008,.6272,0;.0023,-2.1885,0;1.2119,-.0999,0;-1.192,-.1052,0;1.2146,-1.4852,0;-1.2105,-1.4899,0;.0028,-3.6171,0;2.1535,-2.0219,0;-2.1507,-2.024,0;-.8371,2.3327,0; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bromoxynil/gaussian/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 gas 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 1100.7275261491 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 -0.0135467213 0.000000 5.717954 0.000000 3.025856 3.113694 0.000000 6.303156 6.314814 6.741889 0.000000 2.868321 2.867186 1.342836 5.399832 0.000000 4.170383 4.175882 4.157970 2.584071 2.815763 0.000000 1.904985 4.173803 2.367677 4.826888 1.406455 2.413629 0.000000 4.169172 1.919038 2.423175 4.817597 1.405913 2.401355 2.403957 0.000000 2.854114 4.693232 3.641918 3.504001 2.432772 1.401561 1.385336 2.774226 0.000000 4.697898 2.866586 3.685130 3.499357 2.442770 1.399641 2.792924 1.384801 2.425153 0.000000 5.299594 5.310172 5.586477 1.155455 4.244377 1.428617 3.719258 3.709620 2.452228 2.448968 0.000000 2.950702 5.774640 4.506347 3.492414 3.408921 2.157660 2.140204 3.855642 1.081416 3.405828 2.677727 0.000000 5.779193 2.969327 4.564499 3.491035 3.418951 2.159260 3.874214 2.144960 3.408176 1.081297 2.678769 4.304198 0.000000 3.994516 2.492637 0.968663 7.154677 1.903427 4.598529 3.180623 2.463663 4.334348 3.840839 6.008884 5.282646 4.550482 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:2.8535,-.9499,0;-2.8642,-.9056,0;.0332,-2.0459,0;.051,4.696,-.0001;-.0042,-.7036,0;.0222,2.1121,0;1.2079,.0098,0;-1.1958,.0425,0;1.2264,1.395,0;-1.1985,1.4273,0;.039,3.5406,0;2.1714,1.9209,0;-2.1325,1.9721,0;-.8687,-2.3993,0; 0.6465573 0.3688393 0.2348597 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 -5546.91819271741 -5546.91819272 1 5.539171623894e+03 -1.543383986913e+04 3.247036073091e+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 4.5789 270.77 0.0117 0.000 64 66 -0.44437 65 66 -0.12541 65 67 0.52710 -5546.74992017 2 Singlet-A 4.6329 267.62 0.0000 0.000 65 68 0.69802 3 Singlet-A 4.9848 248.72 0.0000 0.000 64 68 0.68621 65 69 0.11643 4 Singlet-A 4.9862 248.65 0.1149 0.000 64 67 0.25447 65 66 0.63360 65 67 0.14158 5 Singlet-A 5.4967 225.56 0.3982 0.000 62 67 0.10580 64 66 0.53026 65 67 0.42651 6 Singlet-A 5.6039 221.24 0.2816 0.000 62 66 -0.13947 64 67 0.62847 65 66 -0.23591 7 Singlet-A 5.6090 221.05 0.0003 0.000 64 68 -0.10576 65 69 0.67699 8 Singlet-A 5.6769 218.40 0.0000 0.000 63 66 0.70115 9 Singlet-A 5.7836 214.37 0.0001 0.000 63 67 0.70416 10 Singlet-A 5.9313 209.03 0.0050 0.000 62 68 -0.15989 64 69 -0.38138 65 70 0.55371 PT1815.600S Tue Apr 4 15:13:23 2023 -482.87432 -482.85366 -62.52710 -62.50636 -56.34748 -56.34357 -56.34346 -56.32692 -56.32281 -56.32257 -19.20194 -14.32970 -10.30071 -10.27564 -10.26919 -10.24936 -10.23580 -10.23254 -10.22700 -8.73679 -8.71602 -6.56822 -6.55543 -6.55481 -6.54805 -6.53435 -6.53370 -2.67914 -2.67561 -2.67507 -2.66495 -2.66493 -2.65886 -2.65503 -2.65456 -2.64365 -2.64365 -1.12164 -0.93679 -0.91833 -0.86633 -0.83834 -0.78911 -0.76691 -0.69421 -0.65774 -0.60336 -0.57348 -0.54548 -0.48498 -0.47690 -0.46835 -0.45056 -0.43695 -0.41813 -0.39743 -0.38121 -0.37438 -0.36681 -0.35688 -0.34073 -0.32657 -0.31238 -0.28292 -0.26798 -0.07438 -0.06616 -0.06284 -0.02700 -0.02099 0.00244 0.00896 0.01473 0.02678 0.02817 0.03473 0.04532 0.04712 0.04921 0.05756 0.05863 0.06438 0.06875 0.07518 0.08597 0.08926 0.09941 0.10670 0.11268 0.11327 0.11517 0.12120 0.13475 0.13824 0.15253 0.15527 0.15794 0.15911 0.16549 0.17577 0.17987 0.18641 0.19603 0.20649 0.20944 0.21557 0.22724 0.22942 0.23933 0.24081 0.24505 0.24747 0.25644 0.26815 0.26947 0.27551 0.27950 0.28501 0.28745 0.29710 0.30336 0.31695 0.34742 0.35859 0.36775 0.39881 0.40110 0.41608 0.41770 0.43454 0.46810 0.47593 0.49901 0.50906 0.51227 0.52482 0.52953 0.54563 0.55721 0.56325 0.56666 0.57816 0.58020 0.59416 0.59623 0.60040 0.61733 0.62182 0.64057 0.65390 0.67745 0.69376 0.69752 0.70895 0.70979 0.72333 0.73722 0.75295 0.75301 0.75600 0.78738 0.81567 0.82649 0.83280 0.86083 0.87889 0.88424 0.90219 0.90466 0.90567 0.93484 0.94325 0.96784 0.98528 0.99220 1.04404 1.05335 1.05984 1.06127 1.06143 1.07851 1.11070 1.14945 1.15262 1.17566 1.18158 1.22359 1.25841 1.27723 1.28155 1.31586 1.37208 1.41771 1.44358 1.49685 1.50081 1.51775 1.56859 1.58382 1.59416 1.61722 1.66892 1.68777 1.70850 1.74853 1.75790 1.77523 1.80750 1.84987 1.85619 1.87074 1.90574 1.91921 1.93207 1.98816 2.00416 2.01204 2.03360 2.05384 2.07180 2.09703 2.10261 2.11356 2.12509 2.17443 2.21422 2.25884 2.28348 2.29638 2.32896 2.35879 2.47507 2.50081 2.56919 2.58352 2.61328 2.62149 2.64854 2.70308 2.73031 2.73471 2.74655 2.78279 2.83184 2.84328 2.95407 2.96302 2.98013 3.02120 3.03235 3.03515 3.05264 3.08509 3.11929 3.12664 3.15215 3.19298 3.29568 3.36347 3.40669 3.55717 3.57408 3.64283 3.85631 3.88982 3.97563 4.02188 4.03337 4.06081 4.09819 4.12133 4.13580 4.17783 4.17814 4.19378 4.20697 4.35254 4.38063 4.54378 4.56747 4.60287 4.79632 4.96685 5.41152 5.71736 6.72801 6.74190 7.52190 7.54598 7.65179 7.67695 7.71741 7.74034 23.43854 23.81961 23.85366 23.94301 24.03139 24.10063 24.44792 35.88338 47.98040 47.99594 49.90647 289.71789 289.74254 289.85299 289.87489 289.93821 289.96252 1020.791611020 .80594 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 -0.057277 -0.120486 -0.107444 -0.172915 -1.728899 2.491914 1.384072 1.463386 -1.182869 -1.164895 -1.365878 0.164684 0.162659 0.233949 0.00000 -1.5204 -3.5259 0.0002 3.8397 -82.0862 -109.7526 -89.6580 3.1183 0.0000 0.0009 11.7460 -15.9204 4.1743 3.1183 0.0000 0.0009 -4.0333 -228.6636 -0.0000 -11.4523 -25.5739 0.0000 -0.3903 -25.6141 0.0042 0.0000 -2002.8710 -2727.7939 -102.8703 -5.5099 -0.0021 12.7445 0.0245 -0.0025 0.0042 -625.6909 -382.1515 -347.2947 0.0016 -0.0004 -0.8262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 Electronic spectrum bromoxynil CONF1gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-5546.9181927 RMSD=1.738e-09 PG=C01 [X(C7H3Br2N1O1)] 0 2.8683908494 0.8409133446 0.0000086543 0 -2.849524964 0.8619086409 0.000021913 0 0.0606942763 1.9690294606 0.0000286409 0 0.0016462606 -4.7726014404 0.0001163432 0 0.0080401708 0.6272266221 0.0000191351 0 0.0022842864 -2.1885303819 -0.0000009764 0 1.2119442322 -0.0999120237 0.0000106372 0 -1.1920065582 -0.1052214474 0.0000168433 0 1.2146228182 -1.4852457342 0.000001273 0 -1.2105261756 -1.4898988651 0.0000096522 0 0.0028392533 -3.6171474981 -0.0000220886 0 2.1534984565 -2.0218770927 -0.0000077609 0 -2.1506990183 -2.0240135209 0.0000049737 0 -0.837092444 2.3327429334 0.0000257799 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 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:2.8684,.8409,0;-2.8495,.8619,0;.0607,1.969,0;.0016,-4.7726,.0001;.008,.6272,0;.0023,-2.1885,0;1.2119,-.0999,0;-1.192,-.1052,0;1.2146,-1.4852,0;-1.2105,-1.4899,0;.0028,-3.6171,0;2.1535,-2.0219,0;-2.1507,-2.024,0;-.8371,2.3327,0; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bromoxynil/gaussian/gas/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bromoxynil CONF1 gas 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 1100.7275261491 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 -0.0135467213 0.000000 5.717954 0.000000 3.025856 3.113694 0.000000 6.303156 6.314814 6.741889 0.000000 2.868321 2.867186 1.342836 5.399832 0.000000 4.170383 4.175882 4.157970 2.584071 2.815763 0.000000 1.904985 4.173803 2.367677 4.826888 1.406455 2.413629 0.000000 4.169172 1.919038 2.423175 4.817597 1.405913 2.401355 2.403957 0.000000 2.854114 4.693232 3.641918 3.504001 2.432772 1.401561 1.385336 2.774226 0.000000 4.697898 2.866586 3.685130 3.499357 2.442770 1.399641 2.792924 1.384801 2.425153 0.000000 5.299594 5.310172 5.586477 1.155455 4.244377 1.428617 3.719258 3.709620 2.452228 2.448968 0.000000 2.950702 5.774640 4.506347 3.492414 3.408921 2.157660 2.140204 3.855642 1.081416 3.405828 2.677727 0.000000 5.779193 2.969327 4.564499 3.491035 3.418951 2.159260 3.874214 2.144960 3.408176 1.081297 2.678769 4.304198 0.000000 3.994516 2.492637 0.968663 7.154677 1.903427 4.598529 3.180623 2.463663 4.334348 3.840839 6.008884 5.282646 4.550482 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:2.8535,-.9499,0;-2.8642,-.9056,0;.0332,-2.0459,0;.051,4.696,-.0001;-.0042,-.7036,0;.0222,2.1121,0;1.2079,.0098,0;-1.1958,.0425,0;1.2264,1.395,0;-1.1985,1.4273,0;.039,3.5406,0;2.1714,1.9209,0;-2.1325,1.9721,0;-.8687,-2.3993,0; 0.6465573 0.3688393 0.2348597 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= 1.94D-06 NBF= 508 NBsUse= 506 1.00D-06 EigRej= 8.87D-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 -5546.91934524172 -5546.95376103579 -0.034415794068 -5546.95357402546 0.000187010322 -5546.95401700426 -0.000442978791 -5546.95404154585 -0.000024541593 -5546.95404466407 -0.000003118226 -5546.95404587289 -0.000001208819 -5546.95404593936 -0.000000066467 -5546.95404595427 -0.000000014912 -5546.95404595485 -0.000000000579 -5546.95404595508 -0.000000000229 -5546.95404595529 -0.000000000211 -5546.95404596 12 5.539063068732e+03 -1.543403129591e+04 3.247300201795e+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. PT1645.800S Tue Apr 4 15:16:49 2023 -482.87135 -482.85175 -62.52428 -62.50463 -56.34447 -56.34071 -56.34063 -56.32498 -56.32106 -56.32082 -19.20141 -14.32685 -10.29807 -10.27337 -10.26717 -10.24734 -10.23345 -10.23037 -10.22493 -8.73535 -8.71568 -6.56569 -6.55432 -6.55404 -6.54654 -6.53459 -6.53390 -2.67681 -2.67359 -2.67332 -2.66423 -2.66421 -2.65759 -2.65424 -2.65372 -2.64412 -2.64411 -1.11800 -0.93309 -0.91439 -0.86343 -0.83575 -0.78659 -0.76482 -0.69137 -0.65517 -0.60046 -0.57099 -0.54292 -0.48265 -0.47633 -0.46581 -0.44833 -0.43553 -0.41737 -0.39516 -0.37967 -0.37380 -0.36636 -0.35475 -0.33941 -0.32639 -0.31284 -0.28236 -0.26721 -0.07375 -0.06640 -0.06089 -0.02566 -0.02069 0.00227 0.00837 0.01588 0.02647 0.02832 0.03435 0.04498 0.04508 0.04876 0.05667 0.05720 0.06426 0.06729 0.07492 0.08544 0.08575 0.09516 0.10312 0.11045 0.11185 0.11262 0.12376 0.13176 0.14146 0.14977 0.15251 0.15343 0.15567 0.16324 0.17107 0.17339 0.18296 0.18546 0.19785 0.19800 0.20026 0.20657 0.22183 0.22352 0.22957 0.23215 0.23845 0.24057 0.24272 0.25371 0.25406 0.26735 0.26769 0.26872 0.27279 0.27530 0.27914 0.29080 0.29399 0.29497 0.30467 0.32275 0.32915 0.34142 0.34248 0.36325 0.36554 0.37451 0.39106 0.39458 0.39577 0.39717 0.42632 0.43536 0.44716 0.44884 0.44993 0.45293 0.46170 0.47540 0.47768 0.47875 0.48580 0.49470 0.50154 0.50343 0.51613 0.52439 0.52920 0.55115 0.55773 0.55885 0.57714 0.59077 0.59563 0.59625 0.60153 0.61197 0.62078 0.63175 0.63415 0.64982 0.65923 0.66330 0.67542 0.67689 0.70035 0.70365 0.70411 0.71437 0.72554 0.74661 0.76955 0.77336 0.77478 0.81022 0.81133 0.81247 0.81636 0.84750 0.85757 0.86104 0.87324 0.88277 0.89107 0.89602 0.89919 0.91287 0.92405 0.93412 0.93838 0.95868 0.96321 0.97472 0.99862 1.00294 1.00754 1.01990 1.03489 1.05105 1.06218 1.06705 1.07755 1.07991 1.09486 1.10473 1.11598 1.11920 1.14920 1.17362 1.18103 1.20411 1.21363 1.21426 1.22120 1.23267 1.26688 1.26702 1.27067 1.27975 1.28528 1.29302 1.29936 1.32543 1.32822 1.34747 1.37307 1.37556 1.39925 1.41808 1.43280 1.43448 1.44188 1.46465 1.46818 1.47446 1.50223 1.50248 1.51948 1.52318 1.53058 1.53465 1.54202 1.55876 1.58392 1.59767 1.60655 1.61211 1.61346 1.62107 1.62639 1.63546 1.63678 1.67871 1.68717 1.69498 1.70309 1.70543 1.71884 1.73671 1.74500 1.76678 1.77807 1.80523 1.86714 1.88834 1.89687 1.89716 1.91889 1.99065 1.99144 1.99900 2.00994 2.02823 2.04358 2.04947 2.06682 2.08051 2.12840 2.14179 2.20407 2.22788 2.24288 2.25743 2.26864 2.30189 2.34983 2.36664 2.40035 2.41461 2.43955 2.44833 2.46880 2.48421 2.56385 2.57171 2.60699 2.60907 2.61797 2.68523 2.71327 2.74169 2.74717 2.75732 2.76567 2.78677 2.79197 2.82094 2.83389 2.83639 2.84877 2.86501 2.86685 2.86967 2.95393 2.95425 2.97297 2.97807 2.98133 3.06356 3.08776 3.08837 3.09197 3.10807 3.12412 3.17578 3.19650 3.20745 3.21340 3.21975 3.22253 3.26787 3.27091 3.28934 3.30512 3.34097 3.35219 3.36610 3.38890 3.38921 3.39703 3.40760 3.41178 3.42971 3.43814 3.46862 3.49857 3.50002 3.51993 3.53745 3.57201 3.57555 3.57928 3.59250 3.66087 3.67047 3.67992 3.70692 3.71101 3.71876 3.75305 3.78871 3.80282 3.87061 3.88173 3.90477 3.92711 3.94288 3.94576 4.04248 4.05592 4.08565 4.13086 4.13243 4.14947 4.16408 4.20602 4.27917 4.29687 4.29690 4.30671 4.34227 4.36659 4.37290 4.39234 4.39601 4.41307 4.45059 4.53389 4.56791 4.59919 4.61175 4.66069 4.68595 4.70467 4.81078 4.84142 4.95830 5.01011 5.07252 5.14879 5.19420 5.23031 5.24898 5.41759 5.52918 5.53557 5.59468 5.66450 5.77630 5.79070 5.83621 5.92182 6.17695 6.36504 6.48627 6.53781 6.67649 6.91707 6.99652 7.00103 7.04326 7.05726 7.06821 7.07884 7.10103 7.13651 7.15850 7.17615 7.23759 7.29135 7.31263 7.31591 7.35190 7.35217 7.43297 7.44439 7.45798 7.55247 7.55841 7.56004 7.56931 7.59485 7.68226 7.71487 7.75719 7.80079 7.80338 7.86597 7.89547 7.98264 7.99324 8.02347 8.05025 8.10765 8.20478 8.28366 8.36514 8.36982 8.45245 8.59812 8.66076 8.67878 8.74096 8.74778 8.76103 8.76595 8.89884 8.96737 9.00184 9.02012 9.31673 10.19398 10.20898 10.86992 10.92543 11.16969 14.34893 14.46251 14.49669 14.85142 15.08136 24.09833 24.81749 25.02679 25.26052 25.31824 25.37401 25.72844 37.02856 48.18292 48.22484 50.17505 289.76033 289.79438 289.95975 290.03661 290.33227 290.387911021 .04144 1021.08886 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 -0.068680 -0.144827 -0.613671 -1.051049 0.093042 1.008837 0.118303 0.353654 -0.495515 -0.469193 0.684114 0.160239 0.159709 0.265035 -0.00000 -1.4742 -3.5942 0.0002 3.8847 -82.1268 -109.7306 -89.2058 2.8622 0.0000 0.0009 11.5609 -16.0428 4.4819 2.8622 0.0000 0.0009 -5.3439 -229.3509 0.0000 -10.7146 -24.8089 0.0001 -0.3765 -25.6344 0.0045 0.0000 -2007.1425 -2723.4007 -102.0084 -4.9395 -0.0021 11.2208 0.0257 -0.0024 0.0044 -627.8632 -379.9781 -346.7398 0.0017 -0.0004 -1.0452 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-5546.954046 RMSD=4.360e-09 Dipole=-0.5638218,1.4205766,-0.000078 Quadrupole=8.5440222,-11.8762158,3.3321936,-2.3615405,-0.0000166,0.0006988 PG=C01 [X(C7H3Br2N1O1)] 0 2.8683908494 0.8409133446 0.0000086543 0 -2.849524964 0.8619086409 0.000021913 0 0.0606942763 1.9690294606 0.0000286409 0 0.0016462606 -4.7726014404 0.0001163432 0 0.0080401708 0.6272266221 0.0000191351 0 0.0022842864 -2.1885303819 -0.0000009764 0 1.2119442322 -0.0999120237 0.0000106372 0 -1.1920065582 -0.1052214474 0.0000168433 0 1.2146228182 -1.4852457342 0.000001273 0 -1.2105261756 -1.4898988651 0.0000096522 0 0.0028392533 -3.6171474981 -0.0000220886 0 2.1534984565 -2.0218770927 -0.0000077609 0 -2.1506990183 -2.0240135209 0.0000049737 0 -0.837092444 2.3327429334 0.0000257799