Gaussian 16 GINC-DEPAZ06 APULGAR Optimization fludioxonil CONF1 gas EM64L-G16RevC.01 14-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 63 63 432 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(C12H6F2N2O2)] C1[X(C12H6F2N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 242.13740639999986 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;3;4;19;20;21;22;23;24/rA:24nF0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.392,1.1413,-1.0672;-3.3927,1.143,1.0637;-1.4625,.8872,-.0008;-2.9694,-.7584,-.0001;2.431,2.6039,.0024;4.5579,-1.5491,-.0047;.5767,-.5247,.0012;-.7891,-.3062,.0004;1.5518,.5628,.001;-1.7226,-1.3177,.0008;.93,-1.8861,.0025;-2.8058,.5992,-.0011;-1.3804,-2.6441,.0019;2.9853,.4798,-.0005;1.2637,1.9086,.0028;-.01,-2.9024,.0028;3.4823,1.7613,.0003;3.8331,-.6524,-.0027;1.9717,-2.1674,.0035;-2.1186,-3.4327,.002;.3193,2.4215,.0045;.3334,-3.9275,.0037;4.5035,2.1014,-.0004;2.4972,3.6058,.0034; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4711064/Gau-7794.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4711064/" chk=/home/apulgar/almacen/pesticidas/E2-E3/fludioxonil/gaussian/gas/CONF1/opt-b #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 fludioxonil CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 -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 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 5 5 5 6 7 7 7 8 9 9 10 11 11 13 13 14 14 15 16 17 12 12 8 12 10 12 15 17 24 18 8 9 11 10 14 15 13 16 19 16 20 17 18 21 22 23 1.3319 1.332 1.3702 1.3738 1.3665 1.3674 1.3587 1.3472 1.0042 1.153 1.3831 1.4607 1.4065 1.3764 1.4358 1.3763 1.3698 1.3844 1.079 1.3946 1.0802 1.3745 1.4145 1.0747 1.081 1.0764 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 8 10 15 15 17 8 8 9 3 3 7 7 7 14 4 4 8 7 7 16 1 1 1 2 2 3 10 10 16 9 9 17 5 5 9 11 11 13 5 5 14 3 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 12 17 24 24 9 11 11 7 10 10 14 15 15 8 13 13 16 19 19 2 3 4 3 4 4 16 20 20 17 18 18 9 21 21 13 22 22 14 23 23 107.3386 107.2864 110.5088 124.5573 124.934 122.7939 113.6382 123.5679 128.5289 107.8584 123.6127 128.5715 126.0327 105.3957 108.5449 128.6202 122.8349 122.6893 119.6611 117.6496 106.2498 110.1909 110.6098 110.1881 110.6127 108.9718 115.1388 122.4316 122.4295 107.8871 130.1369 121.9759 108.6957 120.7137 130.5907 122.0861 118.7159 119.198 107.5127 122.8703 129.6169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 6 6 18 18 14 14 11 11 -1 -2 182.1241 estimate D2E/DX2|estimate D2E/DX2 180.0091 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 12 12 8 8 8 12 12 10 10 10 17 17 24 24 15 15 24 24 9 9 11 11 8 8 11 11 8 8 9 9 3 3 7 7 7 7 15 15 7 7 14 14 4 4 8 8 7 7 19 19 10 10 20 20 9 9 18 18 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 8 8 12 12 12 10 10 12 12 12 15 15 15 15 17 17 17 17 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 7 10 1 2 4 8 13 1 2 3 9 21 9 21 14 23 14 23 3 10 3 10 14 15 14 15 16 19 16 19 4 13 4 13 17 18 17 18 5 21 5 21 16 20 16 20 13 22 13 22 11 22 11 22 5 23 5 23 -179.9944 0.0025 -121.5348 121.5365 -0.0001 0.0039 -179.9969 121.2772 -121.2803 -0.0024 0.0077 179.9933 179.9997 -0.0147 -0.0078 179.9945 -179.9997 0.0026 0.0094 -179.987 179.9927 -0.0038 -179.8819 0.1367 0.1365 -179.8449 0.0103 -179.9823 179.9934 0.0008 -0.004 179.9968 179.9931 -0.0062 -179.9847 0.0192 -0.0003 -179.9964 179.9806 -0.0031 -0.0044 -179.9881 -179.9899 0.0092 0.0092 -179.9917 -0.0074 179.9927 179.9853 -0.0146 -0.0026 179.9973 179.9983 -0.0018 0.0049 -179.9976 -179.9987 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 450 A 432 A 696 450 1267.7938758514 24 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= 432 RedAO= T EigKep= 1.35D-06 NBF= 432 NBsUse= 428 1.00D-06 EigRej= 5.65D-07 NBFU= 428 Berny optimization. local minimum Step number 6 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01285 0.01732 0.01870 0.01898 0.01944 0.02084 0.02087 0.02113 0.02166 0.02227 0.02259 0.02265 0.02302 0.02316 0.02345 0.02354 0.02363 0.02381 0.02410 0.08976 0.10898 0.15490 0.15786 0.15992 0.16001 0.16001 0.16060 0.16408 0.18873 0.19267 0.21341 0.22122 0.22483 0.24113 0.24357 0.24919 0.24974 0.25039 0.27130 0.35628 0.35880 0.35951 0.36177 0.36433 0.36534 0.37813 0.38426 0.39967 0.42832 0.43333 0.43871 0.44396 0.46352 0.46512 0.46960 0.47384 0.48708 0.49444 0.50392 0.51055 0.52524 0.54127 0.58198 0.59046 0.61177 1.31948 -7.20028519e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.54766 2.54769 2.62694 2.62498 2.62067 2.61163 2.59094 2.57174 1.90331 2.18625 2.62846 2.76906 2.67376 2.60979 2.73622 2.61579 2.59971 2.63031 2.04062 2.64889 2.04339 2.61378 2.67579 2.03145 2.04657 2.03517 1.86163 1.86170 1.92655 2.17618 2.18045 2.13637 1.98358 2.16323 2.23701 1.88927 2.15691 2.24614 2.19434 1.84270 1.89960 2.23813 2.14545 2.14011 2.07962 2.06345 1.85707 1.91910 1.92775 1.91906 1.92775 1.91257 2.01039 2.12888 2.14392 1.88188 2.26088 2.14042 1.89643 2.11823 2.26853 2.12993 2.07411 2.07914 1.87721 2.14043 2.26554 3.15977 3.14145 3.14150 -0.00004 -2.12200 2.12202 0.00003 -0.00001 -3.14154 2.11680 -2.11677 -0.00001 0.00006 -3.14159 3.14153 -0.00012 -0.00004 3.14145 -3.14152 -0.00002 0.00005 3.14157 3.14157 -0.00009 -3.13864 0.00300 0.00304 -3.13851 0.00009 -3.14145 -3.14157 0.00007 0.00003 3.14157 -3.14151 0.00003 -3.14153 0.00037 0.00002 -3.14126 3.14151 -0.00002 -0.00005 -3.14158 3.14156 -0.00005 0.00004 -3.14158 -0.00004 3.14158 3.14151 -0.00005 -0.00003 3.14154 3.14158 -0.00004 0.00001 -3.14147 3.14132 -0.00017 -0.00001 -0.00001 -0.00012 -0.00012 -0.00009 -0.00018 -0.00003 0.00003 0.00000 -0.00005 -0.00000 -0.00008 -0.00004 0.00005 0.00004 -0.00001 0.00006 0.00009 0.00002 0.00000 -0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00011 -0.00007 0.00003 -0.00001 -0.00002 -0.00007 0.00000 0.00006 -0.00003 0.00003 -0.00000 0.00004 -0.00007 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00011 -0.00002 -0.00002 -0.00002 -0.00002 0.00017 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00001 -0.00000 -0.00000 -0.00007 0.00007 -0.00000 -0.00000 0.00000 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00006 -0.00006 -0.00013 0.00014 -0.00014 0.00017 0.00009 0.00003 0.00001 0.00005 -0.00001 -0.00003 -0.00003 0.00022 -0.00011 0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00001 0.00005 0.00000 -0.00002 -0.00001 -0.00000 -0.00018 -0.00022 0.00005 -0.00004 -0.00001 0.00016 0.00008 -0.00023 -0.00002 0.00006 -0.00004 -0.00023 0.00018 0.00005 0.00012 -0.00004 -0.00008 -0.00004 -0.00007 0.00011 -0.00019 0.00001 -0.00003 0.00001 -0.00003 0.00022 0.00006 -0.00000 -0.00006 0.00006 -0.00006 0.00000 -0.00007 0.00007 0.00000 0.00002 0.00002 -0.00004 -0.00008 0.00010 -0.00002 -0.00008 0.00001 0.00000 0.00000 -0.00011 0.00011 -0.00000 0.00000 -0.00000 0.00013 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 0.00000 0.00004 0.00004 -0.00003 -0.00044 0.00003 -0.00058 -0.00016 0.00001 -0.00001 -0.00010 0.00006 -0.00013 -0.00006 -0.00013 0.00023 -0.00000 0.00016 0.00019 0.00002 -0.00002 -0.00002 -0.00004 0.00004 0.00009 0.00001 0.00002 -0.00014 0.00001 0.00006 0.00000 -0.00006 -0.00027 -0.00009 0.00036 -0.00006 0.00005 0.00001 0.00031 -0.00033 0.00001 -0.00018 0.00002 0.00016 0.00007 0.00014 -0.00022 -0.00045 0.00003 0.00006 0.00003 0.00006 0.00026 -0.00018 0.00005 0.00013 -0.00012 -0.00003 0.00015 -0.00000 -0.00001 0.00002 0.00003 -0.00015 0.00012 0.00005 -0.00008 0.00003 -0.00081 0.00047 -0.00001 -0.00000 -0.00025 0.00026 0.00000 -0.00000 0.00000 0.00024 -0.00024 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00022 0.00022 0.00023 0.00023 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00000 -0.00002 -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 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00016 -0.00030 -0.00011 -0.00041 -0.00008 0.00003 0.00000 -0.00006 0.00005 -0.00016 -0.00009 0.00010 0.00011 0.00001 0.00013 0.00017 0.00005 0.00001 -0.00001 0.00001 0.00004 0.00007 0.00001 0.00002 -0.00032 -0.00021 0.00011 -0.00004 -0.00007 -0.00011 -0.00002 0.00013 -0.00009 0.00011 -0.00002 0.00008 -0.00014 0.00006 -0.00006 -0.00002 0.00007 0.00004 0.00007 -0.00011 -0.00063 0.00004 0.00003 0.00003 0.00003 0.00048 -0.00012 0.00005 0.00007 -0.00006 -0.00009 0.00015 -0.00008 0.00006 0.00002 0.00005 -0.00013 0.00008 -0.00003 0.00002 0.00001 -0.00089 0.00048 -0.00000 -0.00000 -0.00036 0.00037 0.00000 -0.00000 0.00000 0.00038 -0.00037 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00019 0.00018 0.00019 0.00019 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00000 -0.00002 -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 -0.00001 -0.00000 -0.00001 -0.00001 2.54765 2.54768 2.62678 2.62468 2.62057 2.61122 2.59086 2.57178 1.90332 2.18620 2.62851 2.76890 2.67368 2.60988 2.73634 2.61579 2.59984 2.63048 2.04067 2.64890 2.04338 2.61379 2.67583 2.03151 2.04658 2.03519 1.86131 1.86149 1.92666 2.17615 2.18038 2.13626 1.98357 2.16336 2.23692 1.88938 2.15689 2.24622 2.19420 1.84277 1.89955 2.23811 2.14553 2.14014 2.07970 2.06334 1.85643 1.91913 1.92778 1.91909 1.92778 1.91305 2.01026 2.12893 2.14399 1.88182 2.26080 2.14057 1.89635 2.11829 2.26855 2.12998 2.07398 2.07922 1.87718 2.14045 2.26555 3.15888 3.14193 3.14149 -0.00004 -2.12236 2.12239 0.00003 -0.00001 -3.14154 2.11718 -2.11715 -0.00001 0.00008 -3.14159 3.14155 -0.00012 -0.00005 3.14144 -3.14152 -0.00003 0.00005 3.14157 3.14157 -0.00010 -3.13845 0.00319 0.00323 -3.13832 0.00010 -3.14144 -3.14157 0.00007 0.00003 3.14156 -3.14150 0.00003 -3.14152 0.00039 0.00004 -3.14124 3.14149 -0.00002 -0.00007 -3.14158 3.14156 -0.00005 0.00004 -3.14157 -0.00004 3.14158 3.14151 -0.00006 -0.00004 3.14153 3.14158 -0.00004 0.00000 -3.14148 3.14131 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000041 0.001676 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.557105e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 5 5 5 6 7 7 7 8 9 9 10 11 11 13 13 14 14 15 16 17 12 12 8 12 10 12 15 17 24 18 8 9 11 10 14 15 13 16 19 16 20 17 18 21 22 23 1.3482 1.3482 1.3901 1.3891 1.3868 1.382 1.3711 1.3609 1.0072 1.1569 1.3909 1.4653 1.4149 1.381 1.4479 1.3842 1.3757 1.3919 1.0798 1.4017 1.0813 1.3832 1.416 1.075 1.083 1.077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 8 10 15 15 17 8 8 9 3 3 7 7 7 14 4 4 8 7 7 16 1 1 1 2 2 3 10 10 16 9 9 17 5 5 9 11 11 13 5 5 14 3 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 12 17 24 24 9 11 11 7 10 10 14 15 15 8 13 13 16 19 19 2 3 4 3 4 4 16 20 20 17 18 18 9 21 21 13 22 22 14 23 23 106.6637 106.6677 110.3834 124.6861 124.9305 122.4052 113.6509 123.9439 128.171 108.2471 123.5819 128.6945 125.7264 105.5792 108.8393 128.2353 122.9254 122.6192 119.1537 118.2271 106.4021 109.9562 110.4521 109.9539 110.4519 109.5821 115.1866 121.9758 122.8376 107.824 129.5392 122.6369 108.6572 121.3657 129.9771 122.0361 118.8379 119.1261 107.5563 122.6379 129.8058 -DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A42 6 18 14 11 -1 181.0414 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 12 12 8 8 8 12 12 10 10 10 17 17 24 24 15 15 24 24 9 9 11 11 8 8 11 11 8 8 9 9 3 3 7 7 7 7 15 15 7 7 14 14 4 4 8 8 7 7 19 19 10 10 20 20 9 9 18 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 8 8 12 12 12 10 10 12 12 12 15 15 15 15 17 17 17 17 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 7 10 1 2 4 8 13 1 2 3 9 21 9 21 14 23 14 23 3 10 3 10 14 15 14 15 16 19 16 19 4 13 4 13 17 18 17 18 5 21 5 21 16 20 16 20 13 22 13 22 11 22 11 22 5 23 5 179.9946 -0.002 -121.5815 121.583 0.0016 -0.0006 -179.9972 121.2839 -121.2821 -0.0006 0.0032 -179.9999 179.9965 -0.0066 -0.0024 179.9919 -179.9956 -0.0013 0.0027 179.9988 179.9986 -0.0053 -179.8306 0.1719 0.1739 -179.8236 0.0054 -179.9921 -179.9987 0.0038 0.0017 179.9985 -179.9951 0.0017 -179.9966 0.0212 0.0013 -179.9809 179.9952 -0.0012 -0.0027 -179.9992 179.9982 -0.003 0.0021 -179.9991 -0.0021 179.9994 179.9954 -0.0031 -0.0018 179.9967 179.9994 -0.0021 0.0006 -179.9932 179.9843 -DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0204098832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.13740639999986 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3.038728 4.740174 2.238333 3.674989 1.465323 2.503266 0.000000 3.189028 3.189026 2.245427 1.386801 5.730664 6.286423 2.442738 1.381040 3.787497 0.000000 5.426649 5.426670 3.694050 4.094018 4.767160 3.633725 1.414895 2.348527 2.542531 2.726304 0.000000 1.348166 1.348181 1.389079 1.382017 5.618468 7.687677 3.590141 2.229216 4.376728 2.220950 4.519420 0.000000 4.452970 4.452991 3.563686 2.485412 6.515010 6.042203 2.898163 2.421821 4.363252 1.375708 2.443801 3.566924 0.000000 6.537675 6.538846 4.484771 6.126554 2.213770 2.572776 2.626132 3.875494 1.447947 5.065775 3.160887 5.823797 5.401538 0.000000 4.846876 4.845402 2.896668 5.019801 1.371066 4.794069 2.536130 3.019413 1.384214 4.400445 3.829409 4.276486 5.278613 2.255919 0.000000 5.420857 5.420878 4.093744 3.683871 6.059308 4.763846 2.462222 2.725090 3.821407 2.344939 1.391902 4.512332 1.401735 4.552130 4.998019 0.000000 7.014551 7.015168 5.032134 6.968296 1.360909 3.510201 3.717970 4.766087 2.288168 6.074473 4.485180 6.420360 6.597735 1.383153 2.243141 5.866228 0.000000 7.556236 7.558559 5.532554 6.843308 3.569242 1.156916 3.265839 4.649069 2.590733 5.615845 3.170160 6.784741 5.607912 1.415965 3.645096 4.479532 2.455719 0.000000 6.432395 6.432390 4.622123 5.173578 4.823601 2.645584 2.157921 3.340718 2.772587 3.805450 1.079849 5.551211 3.403036 2.855322 4.154705 2.127263 4.238465 2.413284 0.000000 4.892719 4.892742 4.395993 2.811878 7.587471 6.947750 3.979385 3.405325 5.444344 2.153446 3.434398 4.105634 1.081313 6.467341 6.334294 2.185845 7.676816 6.601951 4.305437 0.000000 4.060548 4.057097 2.313472 4.569152 2.137700 5.820182 2.953246 2.926468 2.232426 4.244894 4.356612 3.598499 5.336923 3.315407 1.074997 5.337607 3.254839 4.682331 4.882925 6.331271 0.000000 6.423418 6.423430 5.175907 4.605548 6.903031 4.854844 3.427475 3.807771 4.677920 3.334991 2.136456 5.541028 2.148382 5.183671 5.936670 1.083000 6.549087 4.827477 2.425004 2.515498 6.357344 0.000000 8.053044 8.054033 6.098089 8.044481 2.143096 3.697814 4.747026 5.836533 3.345874 7.132436 5.391965 7.487088 7.599300 2.231642 3.264714 6.783527 1.076966 2.859657 4.998765 8.673196 4.221142 7.384328 0.000000 6.482610 6.481270 4.795993 7.021950 1.007190 5.592123 4.577274 5.123517 3.205653 6.502982 5.746618 6.103768 7.384736 3.184958 2.113284 7.012443 2.106223 4.490881 5.830328 8.445008 2.505380 7.882858 2.519752 0.000000 C12H6F2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.13740639999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;3;4;19;20;21;22;23;24/rA:24nF0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4219,-1.2909,1.0821;-3.4235,-1.2927,-1.077;-1.4845,-.9701,.0009;-3.0736,.6427,.0007;2.4598,-2.5546,-.0028;4.4434,1.7057,.0062;.5107,.5386,-.0017;-.8538,.2687,-.0006;1.5211,-.5226,-.0015;-1.8265,1.2492,-.0007;.816,1.9202,-.0031;-2.8512,-.7213,.0017;-1.5333,2.5933,-.002;2.9637,-.399,.0008;1.2645,-1.8829,-.0036;-.1669,2.9058,-.0032;3.498,-1.6748,-.0001;3.7686,.766,.0038;1.8503,2.2303,-.0042;-2.3075,3.3482,-.0021;.327,-2.4089,-.0057;.1361,3.9456,-.0043;4.5275,-1.9911,.0011;2.5537,-3.5574,-.0039; 0.7667043 0.2923229 0.2197846 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= 449 449 449 449 449 MxSgAt= 24 MxSgA2= 24. 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= 432 RedAO= T EigKep= 1.40D-06 NBF= 432 NBsUse= 428 1.00D-06 EigRej= 6.11D-07 NBFU= 428 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= 449 449 449 449 449 MxSgAt= 24 MxSgA2= 24. 1 6.91417246e-02 -1.54714707e+00 -4.85643983e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.006300453 0.005931032 -0.013180204 -0.006305755 0.005938638 0.013157244 0.007732953 0.017122734 -0.000006736 -0.015979216 -0.008766457 -0.000000373 0.000138620 0.011856093 0.000000976 0.005161216 -0.007360286 -0.000004607 0.003697590 0.002201534 0.000010666 0.003634603 -0.005202498 0.000002189 -0.004649417 -0.005105681 0.000005116 0.006219088 -0.005170866 0.000008453 0.005705326 -0.003014000 0.000007164 0.001661880 -0.001612295 0.000003243 -0.003586670 -0.004799899 0.000001048 0.005229739 -0.008227193 -0.000009072 -0.012110760 0.003910159 0.000026510 0.001337792 -0.005138628 -0.000000429 0.012958388 0.000802710 -0.000000428 -0.004083244 0.005330230 -0.000015561 0.000920144 0.000818371 -0.000006571 -0.001176862 -0.000041032 0.000002647 -0.001167014 -0.001152347 -0.000005159 0.000290169 -0.001484670 0.000004252 0.000427269 0.000277913 -0.000000823 0.000244615 0.002886438 0.000000454 0.017122734 0.005494282 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -920.780351883347 -920.780423587351 -0.000071704004 -920.780422126754 0.000001460597 -920.780424726665 -0.000002599911 -920.780424761169 -0.000000034504 -920.780424803164 -0.000000041995 -920.780424804878 -0.000000001713 -920.780424805290 -0.000000000412 -920.780424805375 -0.000000000085 -920.780424805370 0.000000000005 -920.780424805 10 9.174750598164e+02 -4.675951323253e+03 1.578019121257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246312274 LenY= 4246109324 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) PT19147.300S 2023-01-14T11:03:46.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F O O N N C C C C C C C C C C C C H H H H H H -0.076312 -0.076483 -0.215529 -0.143729 -0.099254 -0.185454 0.076312 0.195243 0.757734 0.126416 -0.398627 0.450798 -0.640980 1.598505 -0.108699 -0.411201 -0.025886 -1.844472 0.158105 0.135463 0.138287 0.136463 0.136083 0.317216 -0.00000 -24.72498 -24.72497 -19.21681 -19.21366 -14.40565 -14.31773 -10.47248 -10.26612 -10.26538 -10.24234 -10.23141 -10.22497 -10.22447 -10.21894 -10.21669 -10.20436 -10.19812 -10.19493 -1.32243 -1.24389 -1.17346 -1.09525 -1.02809 -0.91858 -0.89724 -0.84124 -0.80017 -0.78843 -0.76555 -0.70482 -0.68898 -0.67462 -0.67056 -0.62223 -0.61812 -0.60316 -0.59386 -0.57297 -0.53851 -0.51412 -0.49751 -0.48147 -0.47691 -0.47688 -0.47046 -0.46558 -0.46211 -0.46104 -0.45580 -0.43467 -0.43093 -0.42111 -0.40435 -0.39847 -0.39042 -0.37894 -0.37258 -0.37045 -0.33958 -0.31630 -0.26658 -0.25711 -0.24328 -0.05777 -0.03497 -0.02494 -0.01953 0.00524 0.00643 0.01275 0.01681 0.01696 0.02611 0.03758 0.04124 0.04513 0.05150 0.05242 0.05705 0.06428 0.07975 0.08209 0.08389 0.08546 0.09487 0.09872 0.10427 0.10872 0.11173 0.11330 0.11925 0.12331 0.12748 0.13421 0.13552 0.13787 0.14280 0.14441 0.14971 0.15613 0.15818 0.16121 0.16525 0.16856 0.17213 0.17562 0.17750 0.18336 0.18960 0.19305 0.19609 0.19850 0.20148 0.20521 0.20856 0.21408 0.21700 0.22000 0.22777 0.23422 0.24362 0.24510 0.24663 0.25607 0.25744 0.25806 0.26249 0.26909 0.27142 0.27361 0.27734 0.28202 0.28753 0.29962 0.30180 0.30336 0.30811 0.31029 0.31915 0.32109 0.32741 0.32945 0.33857 0.34180 0.34728 0.34907 0.35331 0.35933 0.36864 0.36912 0.37753 0.39656 0.41371 0.42101 0.43555 0.44362 0.44738 0.45929 0.46823 0.48635 0.50789 0.52484 0.53083 0.53239 0.53606 0.53624 0.55266 0.55430 0.56930 0.57852 0.58229 0.59442 0.59967 0.61251 0.61713 0.62197 0.63264 0.63699 0.63771 0.65663 0.66764 0.67411 0.68496 0.69614 0.70382 0.70885 0.71388 0.73257 0.73833 0.74038 0.74558 0.74984 0.76797 0.78965 0.79393 0.80997 0.81276 0.81760 0.83669 0.85289 0.86452 0.86695 0.88482 0.89888 0.90869 0.91067 0.91687 0.92385 0.93023 0.95944 0.98058 0.98158 0.98719 0.98966 0.99495 0.99553 1.01306 1.01717 1.02867 1.02996 1.03340 1.04368 1.06929 1.08926 1.09492 1.09816 1.10444 1.11252 1.13606 1.14425 1.15033 1.16282 1.16319 1.18037 1.22135 1.23622 1.24065 1.26231 1.27177 1.30887 1.35164 1.36063 1.37654 1.38786 1.39022 1.40545 1.41792 1.42931 1.43732 1.44438 1.44606 1.46548 1.48332 1.50460 1.51955 1.52559 1.53846 1.55053 1.56524 1.56841 1.58904 1.60378 1.63699 1.63960 1.64539 1.66183 1.67231 1.69794 1.71998 1.72310 1.74075 1.74606 1.75342 1.75825 1.76926 1.77837 1.82332 1.83394 1.83624 1.83942 1.85098 1.87346 1.87981 1.89081 1.89851 1.90814 1.91851 1.92471 1.92873 1.96290 1.97409 1.98876 2.00073 2.00461 2.03966 2.06244 2.07868 2.09895 2.11630 2.12534 2.14203 2.14819 2.18206 2.21579 2.22549 2.26248 2.29125 2.29686 2.35440 2.36746 2.40351 2.42270 2.42447 2.45859 2.46265 2.52463 2.55921 2.59220 2.63157 2.63677 2.67881 2.69578 2.70389 2.71590 2.72982 2.73490 2.73973 2.75954 2.76396 2.76714 2.77917 2.78948 2.79622 2.80488 2.81241 2.82280 2.85474 2.86256 2.88049 2.89380 2.90962 2.92443 2.95333 2.97243 2.97751 3.00036 3.03366 3.04665 3.05580 3.06398 3.07971 3.10828 3.12571 3.13841 3.16276 3.18491 3.21120 3.24456 3.27681 3.34640 3.38747 3.42717 3.43388 3.44521 3.51725 3.54138 3.57210 3.58518 3.61928 3.62654 3.70118 3.73466 3.74789 3.75963 3.78407 3.80062 3.83076 3.83777 3.84226 3.93737 3.99079 4.01174 4.01296 4.05055 4.06297 4.09194 4.14016 4.16910 4.21174 4.26679 4.29059 4.58531 4.63970 4.66211 4.82273 4.87271 4.87654 5.02193 5.02827 5.11929 5.36382 5.45434 5.63304 5.87209 6.27358 6.33664 6.38427 6.40695 6.60887 6.70807 23.49340 23.55519 23.70404 23.84652 23.91523 23.93488 24.04582 24.05751 24.07653 24.08197 24.16986 24.53092 35.58969 35.90229 49.91500 49.94393 66.73382 66.80247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F O O N N C C C C C C C C C C C C H H H H H H -0.082472 -0.082630 -0.204834 -0.143009 -0.110358 -0.180679 0.072720 0.201229 0.771236 0.144045 -0.382311 0.445926 -0.654574 1.603316 -0.129808 -0.406730 -0.043539 -1.852874 0.160237 0.138126 0.141199 0.139209 0.137851 0.318723 -0.00000 1.41347840e-01 -1.49134242e+00 -5.90002540e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3593 -3.7906 -0.0150 3.8076 -117.8405 -84.3140 -105.9352 -26.3801 -0.0373 -0.0063 -15.1439 18.3826 -3.2386 -26.3801 -0.0373 -0.0063 -97.0082 -64.9816 0.0568 -9.2309 -89.4259 -0.1844 -22.6367 -9.8999 -0.1409 -0.0697 -4421.2276 -1355.4671 -179.6662 -415.1673 -0.9559 -183.5232 0.0434 -0.1289 0.0380 -929.4693 -730.0244 -337.0190 -0.4043 -0.3806 17.6013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -920.7804248 9.691E-9 7.479E-5 -12.5572137,14.9650579,-2.4078443,18.7250541,0.027871,-0.003745 C01 [X(C12H6F2N2O2)] 0.0908012 1.4952714 0.0059 -0.000048784 0.000042263 0.000065428 -0.000049023 0.000042721 -0.000064598 -0.000035515 0.000026342 0.000000137 -0.000019922 0.000149980 -0.000000379 -0.000051699 -0.000054349 0.000000097 -0.000055290 0.000021086 -0.000004837 0.000086366 0.000004279 -0.000000263 -0.000095151 0.000142597 -0.000002292 -0.000062287 -0.000035270 0.000000964 -0.000079730 0.000052750 0.000000353 0.000021368 0.000118189 0.000002038 0.000339904 -0.000380850 -0.000000114 -0.000014711 -0.000086113 -0.000000089 0.000031654 0.000005622 -0.000006641 -0.000002306 0.000018674 0.000001107 -0.000072930 -0.000045075 -0.000000087 0.000023195 0.000011493 0.000000597 0.000076000 -0.000030326 0.000008074 0.000012245 -0.000018157 0.000000386 0.000000458 0.000003302 -0.000000098 -0.000032044 0.000004087 -0.000000038 0.000015719 0.000004313 -0.000000096 0.000008968 0.000000354 -0.000000198 0.000003514 0.000002085 0.000000550 242.13740639999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;3;4;19;20;21;22;23;24/rA:24nF0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4051,1.1604,-1.0821;-3.4067,1.1622,1.077;-1.458,.9053,-.0009;-2.9916,-.7603,-.0007;2.4305,2.6224,.0028;4.5571,-1.5683,-.0062;.5871,-.535,.0017;-.7857,-.3114,.0006;1.5611,.5599,.0015;-1.7246,-1.3242,.0007;.939,-1.9054,.0031;-2.8154,.6104,-.0017;-1.3861,-2.6576,.002;3.0071,.4851,-.0008;1.2587,1.9106,.0036;-.0099,-2.9237,.0032;3.4979,1.7782,.0001;3.8509,-.652,-.0038;1.9833,-2.1804,.0042;-2.1343,-3.4383,.002;.3039,2.4047,.0057;.3281,-3.9526,.0043;4.516,2.1292,-.0011;2.4904,3.6278,.0039; Gaussian 16 GINC-DEPAZ06 APULGAR Optimization fludioxonil CONF1 gas EM64L-G16RevC.01 66 C1[X(C12H6F2N2O2)] 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 0 0 0 0 0 0 0 0 0 0 242.13740639999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;3;4;19;20;21;22;23;24/rA:24nF0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4051,1.1604,-1.0821;-3.4067,1.1622,1.077;-1.458,.9053,-.0009;-2.9916,-.7603,-.0007;2.4305,2.6224,.0028;4.5571,-1.5683,-.0062;.5871,-.535,.0017;-.7857,-.3114,.0006;1.5611,.5599,.0015;-1.7246,-1.3242,.0007;.939,-1.9054,.0031;-2.8154,.6104,-.0017;-1.3861,-2.6576,.002;3.0071,.4851,-.0008;1.2587,1.9106,.0036;-.0099,-2.9237,.0032;3.4979,1.7782,.0001;3.8509,-.652,-.0038;1.9833,-2.1804,.0042;-2.1343,-3.4383,.002;.3039,2.4047,.0057;.3281,-3.9526,.0043;4.516,2.1292,-.0011;2.4904,3.6279,.0039; Optimization fludioxonil CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/E2-E3/fludioxonil/gaussian/gas/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 5 5 5 6 7 7 7 8 9 9 10 11 11 13 13 14 14 15 16 17 12 12 8 12 10 12 15 17 24 18 8 9 11 10 14 15 13 16 19 16 20 17 18 21 22 23 1.3482 1.3482 1.3901 1.3891 1.3868 1.382 1.3711 1.3609 1.0072 1.1569 1.3909 1.4653 1.4149 1.381 1.4479 1.3842 1.3757 1.3919 1.0798 1.4017 1.0813 1.3832 1.416 1.075 1.083 1.077 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 8 10 15 15 17 8 8 9 3 3 7 7 7 14 4 4 8 7 7 16 1 1 1 2 2 3 10 10 16 9 9 17 5 5 9 11 11 13 5 5 14 3 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 12 17 24 24 9 11 11 7 10 10 14 15 15 8 13 13 16 19 19 2 3 4 3 4 4 16 20 20 17 18 18 9 21 21 13 22 22 14 23 23 106.6637 106.6677 110.3834 124.6861 124.9305 122.4052 113.6509 123.9439 128.171 108.2471 123.5819 128.6945 125.7264 105.5792 108.8393 128.2353 122.9254 122.6192 119.1537 118.2271 106.4021 109.9562 110.4521 109.9539 110.4519 109.5821 115.1866 121.9758 122.8376 107.824 129.5392 122.6369 108.6572 121.3657 129.9771 122.0361 118.8379 119.1261 107.5563 122.6379 129.8058 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A42 A43 6 6 18 18 14 14 11 11 -1 -2 181.0414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9917 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 12 12 8 8 8 12 12 10 10 10 17 17 24 24 15 15 24 24 9 9 11 11 8 8 11 11 8 8 9 9 3 3 7 7 7 7 15 15 7 7 14 14 4 4 8 8 7 7 19 19 10 10 20 20 9 9 18 18 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 8 8 12 12 12 10 10 12 12 12 15 15 15 15 17 17 17 17 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 7 10 1 2 4 8 13 1 2 3 9 21 9 21 14 23 14 23 3 10 3 10 14 15 14 15 16 19 16 19 4 13 4 13 17 18 17 18 5 21 5 21 16 20 16 20 13 22 13 22 11 22 11 22 5 23 5 23 179.9946 -0.002 -121.5815 121.583 0.0016 -0.0006 -179.9972 121.2839 -121.2821 -0.0006 0.0032 -179.9999 179.9965 -0.0066 -0.0024 179.9919 -179.9956 -0.0013 0.0027 179.9988 179.9986 -0.0053 -179.8306 0.1719 0.1739 -179.8236 0.0054 -179.9921 -179.9987 0.0038 0.0017 179.9985 -179.9951 0.0017 -179.9966 0.0212 0.0013 -179.9809 179.9952 -0.0012 -0.0027 -179.9992 179.9982 -0.003 0.0021 -179.9991 -0.0021 179.9994 179.9954 -0.0031 -0.0018 179.9967 179.9994 -0.0021 0.0006 -179.9932 179.9843 -0.0095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00090 0.00259 0.00584 0.01096 0.01122 0.01354 0.01465 0.01591 0.01634 0.01839 0.02010 0.02231 0.02364 0.02408 0.02651 0.02933 0.04634 0.04966 0.09081 0.09831 0.10427 0.10492 0.11145 0.11254 0.11974 0.12352 0.12551 0.13553 0.14896 0.16168 0.17122 0.17494 0.18664 0.19294 0.19830 0.21749 0.22695 0.24491 0.25466 0.28019 0.29418 0.30730 0.30965 0.33192 0.33749 0.35789 0.36103 0.36367 0.37414 0.37558 0.38122 0.38754 0.39747 0.40347 0.41116 0.41680 0.43335 0.44825 0.46563 0.47731 0.48635 0.49617 0.51323 0.52787 0.59568 1.21136 Angle between quadratic step and forces= 73.87 degrees. 1 2 3 0.00239439 0.00000234 0.00000000 0.00000128 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.54766 2.54769 2.62694 2.62498 2.62067 2.61163 2.59094 2.57174 1.90331 2.18625 2.62846 2.76906 2.67376 2.60979 2.73622 2.61579 2.59971 2.63031 2.04062 2.64889 2.04339 2.61378 2.67579 2.03145 2.04657 2.03517 1.86163 1.86170 1.92655 2.17618 2.18045 2.13637 1.98358 2.16323 2.23701 1.88927 2.15691 2.24614 2.19434 1.84270 1.89960 2.23813 2.14545 2.14011 2.07962 2.06345 1.85707 1.91910 1.92775 1.91906 1.92775 1.91257 2.01039 2.12888 2.14392 1.88188 2.26088 2.14042 1.89643 2.11823 2.26853 2.12993 2.07411 2.07914 1.87721 2.14043 2.26554 3.15977 3.14145 3.14150 -0.00004 -2.12200 2.12202 0.00003 -0.00001 -3.14154 2.11680 -2.11677 -0.00001 0.00006 -3.14159 3.14153 -0.00012 -0.00004 3.14145 -3.14152 -0.00002 0.00005 3.14157 3.14157 -0.00009 -3.13864 0.00300 0.00304 -3.13851 0.00009 -3.14145 -3.14157 0.00007 0.00003 3.14157 -3.14151 0.00003 -3.14153 0.00037 0.00002 -3.14126 3.14151 -0.00002 -0.00005 -3.14158 3.14156 -0.00005 0.00004 -3.14158 -0.00004 3.14158 3.14151 -0.00005 -0.00003 3.14154 3.14158 -0.00004 0.00001 -3.14147 3.14132 -0.00017 -0.00001 -0.00001 -0.00012 -0.00012 -0.00009 -0.00018 -0.00003 0.00003 0.00000 -0.00005 -0.00000 -0.00008 -0.00004 0.00005 0.00004 -0.00001 0.00006 0.00009 0.00002 0.00000 -0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00011 -0.00007 0.00003 -0.00001 -0.00002 -0.00007 0.00000 0.00006 -0.00003 0.00003 -0.00000 0.00004 -0.00007 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00011 -0.00002 -0.00002 -0.00002 -0.00002 0.00017 -0.00004 0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00001 -0.00000 -0.00000 -0.00007 0.00007 -0.00000 -0.00000 0.00000 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00028 -0.00024 -0.00045 -0.00005 -0.00077 -0.00010 0.00005 0.00001 -0.00004 0.00011 -0.00021 -0.00017 0.00009 0.00014 0.00002 0.00015 0.00024 0.00004 -0.00005 -0.00002 -0.00001 0.00004 0.00006 0.00000 0.00002 -0.00030 -0.00017 0.00012 -0.00001 -0.00011 -0.00018 -0.00004 0.00022 -0.00003 0.00007 -0.00004 0.00013 -0.00017 0.00003 -0.00014 0.00002 0.00012 0.00006 0.00013 -0.00019 -0.00073 0.00003 0.00007 -0.00002 0.00007 0.00054 -0.00017 0.00004 0.00013 -0.00003 -0.00023 0.00026 -0.00006 0.00007 -0.00001 0.00007 -0.00022 0.00015 -0.00005 0.00002 0.00004 -0.00081 0.00007 -0.00009 -0.00003 -0.00043 0.00044 0.00002 -0.00002 0.00005 0.00043 -0.00038 -0.00000 0.00007 0.00000 0.00000 -0.00006 -0.00003 -0.00015 0.00004 -0.00008 0.00005 -0.00002 -0.00003 -0.00010 0.00295 0.00298 0.00303 0.00306 0.00010 0.00015 0.00002 0.00007 0.00003 -0.00003 0.00009 0.00003 0.00008 0.00040 0.00006 0.00037 -0.00010 -0.00003 -0.00007 -0.00000 -0.00003 -0.00005 0.00004 0.00002 -0.00004 -0.00001 -0.00009 -0.00006 -0.00004 -0.00006 -0.00002 -0.00004 -0.00002 0.00011 -0.00030 -0.00017 0.00025 0.00028 -0.00024 -0.00045 -0.00005 -0.00077 -0.00010 0.00005 0.00001 -0.00004 0.00011 -0.00021 -0.00017 0.00009 0.00014 0.00002 0.00015 0.00024 0.00004 -0.00005 -0.00002 -0.00001 0.00004 0.00006 0.00000 0.00002 -0.00030 -0.00017 0.00012 -0.00001 -0.00011 -0.00018 -0.00004 0.00022 -0.00003 0.00007 -0.00004 0.00013 -0.00017 0.00003 -0.00015 0.00002 0.00012 0.00006 0.00013 -0.00019 -0.00073 0.00003 0.00007 -0.00002 0.00007 0.00054 -0.00017 0.00004 0.00013 -0.00003 -0.00023 0.00026 -0.00006 0.00007 -0.00001 0.00007 -0.00022 0.00015 -0.00005 0.00002 0.00004 -0.00081 0.00007 -0.00009 -0.00003 -0.00043 0.00044 0.00002 -0.00002 0.00005 0.00043 -0.00038 -0.00000 0.00007 0.00000 0.00000 -0.00006 -0.00003 -0.00015 0.00004 -0.00008 0.00005 -0.00002 -0.00003 -0.00010 0.00295 0.00298 0.00303 0.00306 0.00010 0.00015 0.00002 0.00007 0.00003 -0.00003 0.00009 0.00003 0.00008 0.00040 0.00006 0.00037 -0.00010 -0.00003 -0.00007 -0.00000 -0.00003 -0.00005 0.00004 0.00002 -0.00004 -0.00001 -0.00009 -0.00006 -0.00004 -0.00006 -0.00002 -0.00004 -0.00002 0.00011 -0.00030 -0.00017 2.54791 2.54798 2.62670 2.62453 2.62063 2.61087 2.59084 2.57179 1.90332 2.18621 2.62858 2.76885 2.67359 2.60988 2.73636 2.61580 2.59986 2.63055 2.04066 2.64884 2.04337 2.61377 2.67582 2.03151 2.04657 2.03519 1.86133 1.86154 1.92667 2.17617 2.18034 2.13620 1.98354 2.16345 2.23697 1.88934 2.15687 2.24628 2.19417 1.84273 1.89946 2.23815 2.14557 2.14017 2.07976 2.06326 1.85634 1.91912 1.92783 1.91904 1.92782 1.91311 2.01021 2.12892 2.14405 1.88185 2.26065 2.14068 1.89636 2.11831 2.26852 2.13000 2.07389 2.07929 1.87716 2.14045 2.26557 3.15895 3.14152 3.14141 -0.00007 -2.12243 2.12247 0.00005 -0.00003 -3.14150 2.11723 -2.11715 -0.00001 0.00012 -3.14159 3.14153 -0.00018 -0.00007 3.14130 -3.14148 -0.00011 0.00010 3.14156 3.14154 -0.00019 -3.13569 0.00598 0.00607 -3.13545 0.00019 -3.14131 -3.14155 0.00013 0.00006 3.14153 -3.14142 0.00006 -3.14145 0.00077 0.00008 -3.14089 3.14141 -0.00005 -0.00012 -3.14158 3.14153 -0.00011 0.00008 -3.14156 -0.00007 3.14157 3.14143 -0.00012 -0.00007 3.14148 3.14157 -0.00007 -0.00001 -3.14136 3.14101 -0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000041 0.013913 0.002394 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.426569e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 450 A 432 A 432 696 450 63 63 1259.6971727286 24 24 24 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 -0.0204553543 0.000000 2.159080 0.000000 2.241742 2.241723 0.000000 2.242679 2.242689 2.264141 0.000000 6.112964 6.112202 4.250696 6.390742 0.000000 8.485293 8.488282 6.503851 7.591785 4.699501 0.000000 4.470676 4.470719 2.501399 3.585800 3.656112 4.102243 0.000000 3.193702 3.193702 1.390118 2.251089 4.353298 5.488651 1.390923 0.000000 5.118354 5.118404 3.038728 4.740174 2.238333 3.674989 1.465323 2.503266 0.000000 3.189028 3.189026 2.245427 1.386801 5.730664 6.286423 2.442738 1.381040 3.787497 0.000000 5.426649 5.426670 3.694050 4.094018 4.767160 3.633725 1.414895 2.348527 2.542531 2.726304 0.000000 1.348166 1.348181 1.389079 1.382017 5.618468 7.687677 3.590141 2.229216 4.376728 2.220950 4.519420 0.000000 4.452970 4.452991 3.563686 2.485412 6.515010 6.042203 2.898163 2.421821 4.363252 1.375708 2.443801 3.566924 0.000000 6.537675 6.538846 4.484771 6.126554 2.213770 2.572776 2.626132 3.875494 1.447947 5.065775 3.160887 5.823797 5.401538 0.000000 4.846876 4.845402 2.896668 5.019801 1.371066 4.794069 2.536130 3.019413 1.384214 4.400445 3.829409 4.276486 5.278613 2.255919 0.000000 5.420857 5.420878 4.093744 3.683871 6.059308 4.763846 2.462222 2.725090 3.821407 2.344939 1.391902 4.512332 1.401735 4.552130 4.998019 0.000000 7.014551 7.015168 5.032134 6.968296 1.360909 3.510201 3.717970 4.766087 2.288168 6.074473 4.485180 6.420360 6.597735 1.383153 2.243141 5.866228 0.000000 7.556236 7.558559 5.532554 6.843308 3.569242 1.156916 3.265839 4.649069 2.590733 5.615845 3.170160 6.784741 5.607912 1.415965 3.645096 4.479532 2.455719 0.000000 6.432395 6.432390 4.622123 5.173578 4.823601 2.645584 2.157921 3.340718 2.772587 3.805450 1.079849 5.551211 3.403036 2.855322 4.154705 2.127263 4.238465 2.413284 0.000000 4.892719 4.892742 4.395993 2.811878 7.587471 6.947750 3.979385 3.405325 5.444344 2.153446 3.434398 4.105634 1.081313 6.467341 6.334294 2.185845 7.676816 6.601951 4.305437 0.000000 4.060548 4.057097 2.313472 4.569152 2.137700 5.820182 2.953246 2.926468 2.232426 4.244894 4.356612 3.598499 5.336923 3.315407 1.074997 5.337607 3.254839 4.682331 4.882925 6.331271 0.000000 6.423418 6.423430 5.175907 4.605548 6.903031 4.854844 3.427475 3.807771 4.677920 3.334991 2.136456 5.541028 2.148382 5.183671 5.936670 1.083000 6.549087 4.827477 2.425004 2.515498 6.357344 0.000000 8.053044 8.054033 6.098089 8.044481 2.143096 3.697814 4.747026 5.836533 3.345874 7.132436 5.391965 7.487088 7.599300 2.231642 3.264714 6.783527 1.076966 2.859657 4.998765 8.673196 4.221142 7.384328 0.000000 6.482610 6.481270 4.795993 7.021950 1.007190 5.592123 4.577274 5.123517 3.205653 6.502982 5.746618 6.103768 7.384736 3.184958 2.113284 7.012443 2.106223 4.490881 5.830328 8.445008 2.505380 7.882858 2.519752 0.000000 C12H6F2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.13740639999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;3;4;19;20;21;22;23;24/rA:24nF0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4219,-1.2909,1.0821;-3.4235,-1.2927,-1.077;-1.4845,-.9701,.0009;-3.0736,.6427,.0007;2.4598,-2.5546,-.0028;4.4434,1.7057,.0062;.5107,.5386,-.0017;-.8538,.2687,-.0006;1.5211,-.5226,-.0015;-1.8265,1.2492,-.0007;.816,1.9202,-.0031;-2.8512,-.7213,.0017;-1.5333,2.5933,-.002;2.9637,-.399,.0008;1.2645,-1.8829,-.0036;-.1669,2.9058,-.0032;3.498,-1.6748,-.0001;3.7686,.766,.0038;1.8503,2.2303,-.0042;-2.3075,3.3482,-.0021;.327,-2.4089,-.0057;.1361,3.9456,-.0043;4.5275,-1.9911,.0011;2.5537,-3.5574,-.0039; 0.7667043 0.2923229 0.2197846 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= 432 RedAO= T EigKep= 1.40D-06 NBF= 432 NBsUse= 428 1.00D-06 EigRej= 6.11D-07 NBFU= 428 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= 449 449 449 449 449 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -920.780424805358 -920.780424805 1 9.174750584791e+02 -4.675951318128e+03 1.578019117469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246312274 LenY= 4246109324 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7419 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 72 IRICut= 180 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.91% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 3.07D-14 1.33D-09 XBig12= 2.73D+02 8.38D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 3.07D-14 1.33D-09 XBig12= 7.23D+01 1.70D+00. 72 vectors produced by pass 2 Test12= 3.07D-14 1.33D-09 XBig12= 1.43D+00 1.61D-01. 72 vectors produced by pass 3 Test12= 3.07D-14 1.33D-09 XBig12= 7.02D-03 1.04D-02. 72 vectors produced by pass 4 Test12= 3.07D-14 1.33D-09 XBig12= 2.02D-05 4.82D-04. 72 vectors produced by pass 5 Test12= 3.07D-14 1.33D-09 XBig12= 3.26D-08 1.52D-05. 43 vectors produced by pass 6 Test12= 3.07D-14 1.33D-09 XBig12= 4.87D-11 7.14D-07. 3 vectors produced by pass 7 Test12= 3.07D-14 1.33D-09 XBig12= 7.89D-14 2.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 478 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.782 -4.452 190.652 0.041 0.031 83.647 291.203 5.614 326.774 0.061 0.089 130.672 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT25786.300S 2023-01-14T11:21:44.000 -24.72498 -24.72497 -19.21681 -19.21366 -14.40565 -14.31773 -10.47248 -10.26612 -10.26538 -10.24234 -10.23141 -10.22497 -10.22447 -10.21894 -10.21669 -10.20436 -10.19812 -10.19493 -1.32243 -1.24389 -1.17346 -1.09525 -1.02809 -0.91858 -0.89724 -0.84124 -0.80017 -0.78843 -0.76555 -0.70482 -0.68898 -0.67462 -0.67056 -0.62223 -0.61812 -0.60316 -0.59386 -0.57297 -0.53851 -0.51412 -0.49751 -0.48147 -0.47691 -0.47688 -0.47046 -0.46558 -0.46211 -0.46104 -0.45580 -0.43467 -0.43093 -0.42111 -0.40435 -0.39847 -0.39042 -0.37894 -0.37258 -0.37045 -0.33958 -0.31630 -0.26658 -0.25711 -0.24328 -0.05777 -0.03497 -0.02494 -0.01953 0.00524 0.00643 0.01275 0.01681 0.01696 0.02611 0.03758 0.04124 0.04513 0.05150 0.05242 0.05705 0.06428 0.07975 0.08209 0.08389 0.08546 0.09487 0.09872 0.10427 0.10872 0.11173 0.11330 0.11925 0.12331 0.12748 0.13421 0.13552 0.13787 0.14280 0.14441 0.14971 0.15613 0.15818 0.16121 0.16525 0.16856 0.17213 0.17562 0.17750 0.18336 0.18960 0.19305 0.19609 0.19850 0.20148 0.20521 0.20856 0.21408 0.21700 0.22000 0.22777 0.23422 0.24362 0.24510 0.24663 0.25607 0.25744 0.25806 0.26249 0.26909 0.27142 0.27361 0.27734 0.28202 0.28753 0.29962 0.30180 0.30336 0.30811 0.31029 0.31915 0.32109 0.32741 0.32945 0.33857 0.34180 0.34728 0.34907 0.35331 0.35933 0.36864 0.36912 0.37753 0.39656 0.41371 0.42101 0.43555 0.44362 0.44738 0.45929 0.46823 0.48635 0.50789 0.52484 0.53083 0.53239 0.53606 0.53624 0.55266 0.55430 0.56930 0.57852 0.58229 0.59442 0.59967 0.61251 0.61713 0.62197 0.63264 0.63699 0.63771 0.65663 0.66764 0.67411 0.68496 0.69614 0.70382 0.70885 0.71388 0.73257 0.73833 0.74038 0.74558 0.74984 0.76797 0.78965 0.79393 0.80997 0.81276 0.81760 0.83669 0.85289 0.86452 0.86695 0.88482 0.89888 0.90869 0.91067 0.91687 0.92385 0.93023 0.95944 0.98058 0.98158 0.98719 0.98966 0.99495 0.99553 1.01306 1.01717 1.02867 1.02996 1.03340 1.04368 1.06929 1.08926 1.09492 1.09816 1.10444 1.11252 1.13606 1.14425 1.15033 1.16282 1.16319 1.18037 1.22135 1.23622 1.24065 1.26231 1.27177 1.30887 1.35164 1.36063 1.37654 1.38786 1.39022 1.40545 1.41792 1.42931 1.43732 1.44438 1.44606 1.46548 1.48332 1.50460 1.51955 1.52559 1.53846 1.55053 1.56524 1.56841 1.58904 1.60378 1.63699 1.63960 1.64539 1.66183 1.67231 1.69794 1.71998 1.72310 1.74075 1.74606 1.75342 1.75825 1.76926 1.77837 1.82332 1.83394 1.83624 1.83942 1.85098 1.87346 1.87981 1.89081 1.89851 1.90814 1.91851 1.92471 1.92873 1.96290 1.97409 1.98876 2.00073 2.00461 2.03966 2.06244 2.07868 2.09895 2.11630 2.12534 2.14203 2.14819 2.18206 2.21579 2.22549 2.26248 2.29125 2.29686 2.35440 2.36746 2.40351 2.42270 2.42447 2.45859 2.46265 2.52463 2.55921 2.59220 2.63157 2.63677 2.67881 2.69578 2.70389 2.71590 2.72982 2.73490 2.73973 2.75954 2.76396 2.76714 2.77917 2.78948 2.79622 2.80488 2.81241 2.82280 2.85474 2.86256 2.88049 2.89380 2.90962 2.92443 2.95333 2.97243 2.97751 3.00036 3.03366 3.04665 3.05580 3.06398 3.07971 3.10828 3.12571 3.13841 3.16276 3.18491 3.21120 3.24456 3.27681 3.34640 3.38747 3.42717 3.43388 3.44521 3.51725 3.54138 3.57210 3.58518 3.61928 3.62654 3.70118 3.73466 3.74789 3.75963 3.78407 3.80062 3.83076 3.83777 3.84226 3.93737 3.99079 4.01174 4.01296 4.05055 4.06297 4.09194 4.14016 4.16910 4.21174 4.26679 4.29059 4.58531 4.63970 4.66210 4.82273 4.87271 4.87654 5.02193 5.02827 5.11929 5.36382 5.45434 5.63304 5.87209 6.27358 6.33664 6.38427 6.40695 6.60887 6.70807 23.49340 23.55519 23.70404 23.84652 23.91523 23.93488 24.04582 24.05751 24.07653 24.08197 24.16986 24.53092 35.58969 35.90229 49.91500 49.94393 66.73382 66.80247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F O O N N C C C C C C C C C C C C H H H H H H -0.082472 -0.082630 -0.204834 -0.143009 -0.110358 -0.180679 0.072720 0.201229 0.771235 0.144046 -0.382311 0.445926 -0.654574 1.603316 -0.129807 -0.406730 -0.043539 -1.852874 0.160237 0.138126 0.141199 0.139209 0.137851 0.318723 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F O O N N C C C C C C C C C C C C -0.082472 -0.082630 -0.204834 -0.143009 0.208365 -0.180679 0.072720 0.201229 0.771235 0.144046 -0.222075 0.445926 -0.516448 1.603316 0.011392 -0.267520 0.094312 -1.852874 -0.00000 1.41346573e-01 -1.49134684e+00 -5.90003190e-03 1.99781901e+02 -4.45158290e+00 1.90651887e+02 4.14081457e-02 3.05639698e-02 8.36469712e+01 -12.1423 -0.0008 -0.0005 -0.0002 2.5655 3.8661 6.5848 52.4104 78.4842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.9038 52.4082 78.4841 113.8621 139.9963 158.7811 186.4196 254.7192 281.3859 302.3643 331.7297 372.7673 397.3271 430.7163 500.7381 531.3963 553.3808 571.9135 579.6001 596.0327 599.5102 619.0676 628.3372 636.8933 662.0453 676.3556 726.5574 729.6275 772.4007 799.7211 819.6869 856.6824 896.6250 898.4989 911.9557 928.5302 977.5968 1021.9801 1078.0638 1108.7734 1127.3953 1151.8619 1167.1735 1217.2289 1223.0359 1234.6772 1246.2356 1280.8648 1294.0046 1349.8300 1366.9768 1389.5506 1474.5364 1479.7065 1517.7468 1555.7540 1582.6427 1632.7835 1683.5098 2327.6419 3187.2025 3214.8823 3230.0215 3269.9949 3292.3444 3662.7557 8.0948 11.5704 7.6768 8.6287 11.4344 5.7726 7.1327 5.1714 6.7716 6.1252 7.3859 9.4596 13.9434 9.1614 6.7217 2.2364 2.5834 10.0158 4.0742 14.8490 8.3273 9.6756 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;3;4;19;20;21;22;23;24/rA:24nF0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4051,1.1604,-1.0821;-3.4067,1.1622,1.077;-1.458,.9053,-.0009;-2.9916,-.7603,-.0007;2.4305,2.6224,.0028;4.5571,-1.5683,-.0062;.5871,-.535,.0017;-.7857,-.3114,.0006;1.5611,.5599,.0015;-1.7246,-1.3242,.0007;.939,-1.9054,.0031;-2.8154,.6104,-.0017;-1.3861,-2.6576,.002;3.0071,.4851,-.0008;1.2587,1.9106,.0036;-.0099,-2.9237,.0032;3.4979,1.7782,.0001;3.8509,-.652,-.0038;1.9833,-2.1804,.0042;-2.1343,-3.4383,.002;.3039,2.4047,.0057;.3281,-3.9526,.0043;4.516,2.1292,-.0011;2.4904,3.6279,.0039; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/fludioxonil/gaussian/gas/CONF1/op #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 fludioxonil CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 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 450 A 432 A 432 696 450 63 63 1259.6971727286 24 24 24 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 -0.0204553543 0.000000 2.159080 0.000000 2.241742 2.241723 0.000000 2.242679 2.242689 2.264141 0.000000 6.112964 6.112202 4.250696 6.390742 0.000000 8.485293 8.488282 6.503851 7.591785 4.699501 0.000000 4.470676 4.470719 2.501399 3.585800 3.656112 4.102243 0.000000 3.193702 3.193702 1.390118 2.251089 4.353298 5.488651 1.390923 0.000000 5.118354 5.118404 3.038728 4.740174 2.238333 3.674989 1.465323 2.503266 0.000000 3.189028 3.189026 2.245427 1.386801 5.730664 6.286423 2.442738 1.381040 3.787497 0.000000 5.426649 5.426670 3.694050 4.094018 4.767160 3.633725 1.414895 2.348527 2.542531 2.726304 0.000000 1.348166 1.348181 1.389079 1.382017 5.618468 7.687677 3.590141 2.229216 4.376728 2.220950 4.519420 0.000000 4.452970 4.452991 3.563686 2.485412 6.515010 6.042203 2.898163 2.421821 4.363252 1.375708 2.443801 3.566924 0.000000 6.537675 6.538846 4.484771 6.126554 2.213770 2.572776 2.626132 3.875494 1.447947 5.065775 3.160887 5.823797 5.401538 0.000000 4.846876 4.845402 2.896668 5.019801 1.371066 4.794069 2.536130 3.019413 1.384214 4.400445 3.829409 4.276486 5.278613 2.255919 0.000000 5.420857 5.420878 4.093744 3.683871 6.059308 4.763846 2.462222 2.725090 3.821407 2.344939 1.391902 4.512332 1.401735 4.552130 4.998019 0.000000 7.014551 7.015168 5.032134 6.968296 1.360909 3.510201 3.717970 4.766087 2.288168 6.074473 4.485180 6.420360 6.597735 1.383153 2.243141 5.866228 0.000000 7.556236 7.558559 5.532554 6.843308 3.569242 1.156916 3.265839 4.649069 2.590733 5.615845 3.170160 6.784741 5.607912 1.415965 3.645096 4.479532 2.455719 0.000000 6.432395 6.432390 4.622123 5.173578 4.823601 2.645584 2.157921 3.340718 2.772587 3.805450 1.079849 5.551211 3.403036 2.855322 4.154705 2.127263 4.238465 2.413284 0.000000 4.892719 4.892742 4.395993 2.811878 7.587471 6.947750 3.979385 3.405325 5.444344 2.153446 3.434398 4.105634 1.081313 6.467341 6.334294 2.185845 7.676816 6.601951 4.305437 0.000000 4.060548 4.057097 2.313472 4.569152 2.137700 5.820182 2.953246 2.926468 2.232426 4.244894 4.356612 3.598499 5.336923 3.315407 1.074997 5.337607 3.254839 4.682331 4.882925 6.331271 0.000000 6.423418 6.423430 5.175907 4.605548 6.903031 4.854844 3.427475 3.807771 4.677920 3.334991 2.136456 5.541028 2.148382 5.183671 5.936670 1.083000 6.549087 4.827477 2.425004 2.515498 6.357344 0.000000 8.053044 8.054033 6.098089 8.044481 2.143096 3.697814 4.747026 5.836533 3.345874 7.132436 5.391965 7.487088 7.599300 2.231642 3.264714 6.783527 1.076966 2.859657 4.998765 8.673196 4.221142 7.384328 0.000000 6.482610 6.481270 4.795993 7.021950 1.007190 5.592123 4.577274 5.123517 3.205653 6.502982 5.746618 6.103768 7.384736 3.184958 2.113284 7.012443 2.106223 4.490881 5.830328 8.445008 2.505380 7.882858 2.519752 0.000000 C12H6F2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.13740639999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;3;4;19;20;21;22;23;24/rA:24nF0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4219,-1.2909,1.0821;-3.4235,-1.2927,-1.077;-1.4845,-.9701,.0009;-3.0736,.6427,.0007;2.4598,-2.5546,-.0028;4.4434,1.7057,.0062;.5107,.5386,-.0017;-.8538,.2687,-.0006;1.5211,-.5226,-.0015;-1.8265,1.2492,-.0007;.816,1.9202,-.0031;-2.8512,-.7213,.0017;-1.5333,2.5933,-.002;2.9637,-.399,.0008;1.2645,-1.8829,-.0036;-.1669,2.9058,-.0032;3.498,-1.6748,-.0001;3.7686,.766,.0038;1.8503,2.2303,-.0042;-2.3075,3.3482,-.0021;.327,-2.4089,-.0057;.1361,3.9456,-.0043;4.5275,-1.9911,.0011;2.5537,-3.5574,-.0039; 0.7667043 0.2923229 0.2197846 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= 432 RedAO= T EigKep= 1.40D-06 NBF= 432 NBsUse= 428 1.00D-06 EigRej= 6.11D-07 NBFU= 428 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= 449 449 449 449 449 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -920.780424805325 -920.780424805399 -0.000000000075 -920.780424805 2 9.174750593888e+02 -4.675951321137e+03 1.578019119568e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246312274 LenY= 4246109324 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. PT525.700S 2023-01-14T11:22:07.000 -24.72498 -24.72497 -19.21681 -19.21366 -14.40565 -14.31773 -10.47248 -10.26612 -10.26538 -10.24234 -10.23141 -10.22497 -10.22447 -10.21894 -10.21669 -10.20436 -10.19812 -10.19493 -1.32243 -1.24389 -1.17346 -1.09525 -1.02809 -0.91858 -0.89724 -0.84124 -0.80017 -0.78843 -0.76555 -0.70482 -0.68898 -0.67462 -0.67056 -0.62223 -0.61812 -0.60316 -0.59386 -0.57297 -0.53851 -0.51412 -0.49751 -0.48147 -0.47691 -0.47688 -0.47046 -0.46558 -0.46211 -0.46104 -0.45580 -0.43467 -0.43093 -0.42111 -0.40435 -0.39847 -0.39042 -0.37894 -0.37258 -0.37045 -0.33958 -0.31630 -0.26658 -0.25711 -0.24328 -0.05777 -0.03497 -0.02494 -0.01953 0.00524 0.00643 0.01275 0.01681 0.01696 0.02611 0.03758 0.04124 0.04513 0.05150 0.05242 0.05705 0.06428 0.07975 0.08209 0.08389 0.08546 0.09487 0.09872 0.10427 0.10872 0.11173 0.11330 0.11925 0.12331 0.12748 0.13421 0.13552 0.13787 0.14280 0.14441 0.14971 0.15613 0.15818 0.16121 0.16525 0.16856 0.17213 0.17562 0.17750 0.18336 0.18960 0.19305 0.19609 0.19850 0.20148 0.20521 0.20856 0.21408 0.21700 0.22000 0.22777 0.23422 0.24362 0.24510 0.24663 0.25607 0.25744 0.25806 0.26249 0.26909 0.27142 0.27361 0.27734 0.28202 0.28753 0.29962 0.30180 0.30336 0.30811 0.31029 0.31915 0.32109 0.32741 0.32945 0.33857 0.34180 0.34728 0.34907 0.35331 0.35933 0.36864 0.36912 0.37753 0.39656 0.41371 0.42101 0.43555 0.44362 0.44738 0.45929 0.46823 0.48635 0.50789 0.52484 0.53083 0.53239 0.53606 0.53624 0.55266 0.55430 0.56930 0.57852 0.58229 0.59442 0.59967 0.61251 0.61713 0.62197 0.63264 0.63699 0.63771 0.65663 0.66764 0.67411 0.68496 0.69614 0.70382 0.70885 0.71388 0.73257 0.73833 0.74038 0.74558 0.74984 0.76797 0.78965 0.79393 0.80997 0.81276 0.81760 0.83669 0.85289 0.86452 0.86695 0.88482 0.89888 0.90869 0.91067 0.91687 0.92385 0.93023 0.95944 0.98058 0.98158 0.98719 0.98966 0.99495 0.99553 1.01306 1.01717 1.02867 1.02996 1.03340 1.04368 1.06929 1.08926 1.09492 1.09816 1.10444 1.11252 1.13606 1.14425 1.15033 1.16282 1.16319 1.18037 1.22135 1.23622 1.24065 1.26231 1.27177 1.30887 1.35164 1.36063 1.37654 1.38786 1.39022 1.40545 1.41792 1.42931 1.43732 1.44438 1.44606 1.46548 1.48332 1.50460 1.51955 1.52559 1.53846 1.55053 1.56524 1.56841 1.58904 1.60378 1.63699 1.63960 1.64539 1.66183 1.67231 1.69794 1.71998 1.72310 1.74075 1.74606 1.75342 1.75825 1.76926 1.77837 1.82332 1.83394 1.83624 1.83942 1.85098 1.87346 1.87981 1.89081 1.89851 1.90814 1.91851 1.92471 1.92873 1.96290 1.97409 1.98876 2.00073 2.00461 2.03966 2.06244 2.07868 2.09895 2.11630 2.12534 2.14203 2.14819 2.18206 2.21579 2.22549 2.26248 2.29125 2.29686 2.35440 2.36746 2.40351 2.42270 2.42447 2.45859 2.46265 2.52463 2.55921 2.59220 2.63157 2.63677 2.67881 2.69578 2.70389 2.71590 2.72982 2.73490 2.73973 2.75954 2.76396 2.76714 2.77917 2.78948 2.79622 2.80488 2.81241 2.82280 2.85474 2.86256 2.88049 2.89380 2.90962 2.92443 2.95333 2.97243 2.97751 3.00036 3.03366 3.04665 3.05580 3.06398 3.07971 3.10828 3.12571 3.13841 3.16276 3.18491 3.21120 3.24456 3.27681 3.34640 3.38747 3.42717 3.43388 3.44521 3.51725 3.54138 3.57210 3.58518 3.61928 3.62654 3.70118 3.73466 3.74789 3.75963 3.78407 3.80062 3.83076 3.83777 3.84226 3.93737 3.99079 4.01174 4.01296 4.05055 4.06297 4.09194 4.14016 4.16910 4.21174 4.26679 4.29059 4.58531 4.63970 4.66211 4.82273 4.87271 4.87654 5.02193 5.02827 5.11929 5.36382 5.45434 5.63304 5.87209 6.27358 6.33664 6.38427 6.40695 6.60887 6.70807 23.49340 23.55519 23.70404 23.84652 23.91523 23.93488 24.04582 24.05751 24.07653 24.08197 24.16986 24.53092 35.58969 35.90229 49.91500 49.94393 66.73382 66.80247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F O O N N C C C C C C C C C C C C H H H H H H -0.082472 -0.082630 -0.204834 -0.143009 -0.110358 -0.180679 0.072720 0.201229 0.771235 0.144046 -0.382311 0.445926 -0.654574 1.603316 -0.129808 -0.406730 -0.043539 -1.852874 0.160237 0.138126 0.141199 0.139210 0.137851 0.318723 -0.00000 0.3593 -3.7906 -0.0150 3.8076 -117.8405 -84.3140 -105.9352 -26.3801 -0.0373 -0.0063 -15.1439 18.3826 -3.2386 -26.3801 -0.0373 -0.0063 -97.0083 -64.9817 0.0568 -9.2309 -89.4259 -0.1844 -22.6367 -9.8999 -0.1409 -0.0697 -4421.2279 -1355.4671 -179.6662 -415.1673 -0.9559 -183.5232 0.0434 -0.1289 0.0380 -929.4693 -730.0244 -337.0190 -0.4043 -0.3806 17.6013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2023-01-14T00:00:00.000 0 Wavefunction fludioxonil CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-920.7804248 RMSD=7.178e-09 Dipole=0.0908006,1.4952729,0.0059 Quadrupole=-12.5572196,14.9650622,-2.4078426,18.7250596,0.027871,-0.003745 PG=C01 [X(C12H6F2N2O2)] 0 -3.4050938207 1.1604265185 -1.082079257 0 -3.4066997945 1.1621589911 1.0769994793 0 -1.4579634153 0.9053441896 -0.0008658891 0 -2.9915655322 -0.7603082143 -0.000700278 0 2.4304780862 2.6224434395 0.0027871297 0 4.5570927209 -1.568348377 -0.0061776572 0 0.5871465057 -0.5349736011 0.0017027713 0 -0.7856904645 -0.3114034061 0.0005898215 0 1.5610601957 0.5598613823 0.0015199306 0 -1.7245831033 -1.3241973572 0.0007090147 0 0.9390465633 -1.9054091565 0.003098937 0 -2.8153747242 0.6104311743 -0.0016683073 0 -1.3861086841 -2.6576157899 0.0019827797 0 3.0070731648 0.4850841228 -0.0007737144 0 1.2586607786 1.9106388232 0.0036370863 0 -0.0098651018 -2.923720779 0.0032109427 0 3.4978869193 1.7782254898 0.0000947317 0 3.8508839732 -0.6519870794 -0.003817306 0 1.9832978572 -2.180384363 0.0041649582 0 -2.1342742883 -3.4383118034 0.0020435537 0 0.303903493 2.4046554089 0.0057087233 0 0.3280806061 -3.952642351 0.0043053048 0 4.5160451665 2.1292345653 -0.0011149065 0 2.4903897956 3.6278498471 0.0038919345 Gaussian 16 14-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C12H6F2N2O2)] 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 0 0 0 0 0 0 0 0 0 0 242.13740639999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;3;4;19;20;21;22;23;24/rA:24nF0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4051,1.1604,-1.0821;-3.4067,1.1622,1.077;-1.458,.9053,-.0009;-2.9916,-.7603,-.0007;2.4305,2.6224,.0028;4.5571,-1.5683,-.0062;.5871,-.535,.0017;-.7857,-.3114,.0006;1.5611,.5599,.0015;-1.7246,-1.3242,.0007;.939,-1.9054,.0031;-2.8154,.6104,-.0017;-1.3861,-2.6576,.002;3.0071,.4851,-.0008;1.2587,1.9106,.0036;-.0099,-2.9237,.0032;3.4979,1.7782,.0001;3.8509,-.652,-.0038;1.9833,-2.1804,.0042;-2.1343,-3.4383,.002;.3039,2.4047,.0057;.3281,-3.9526,.0043;4.516,2.1292,-.0011;2.4904,3.6279,.0039; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/fludioxonil/gaussian/gas/CONF1/op #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 fludioxonil CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 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 450 A 432 A 432 696 450 63 63 1259.6971727286 24 24 24 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 -0.0204553543 0.000000 2.159080 0.000000 2.241742 2.241723 0.000000 2.242679 2.242689 2.264141 0.000000 6.112964 6.112202 4.250696 6.390742 0.000000 8.485293 8.488282 6.503851 7.591785 4.699501 0.000000 4.470676 4.470719 2.501399 3.585800 3.656112 4.102243 0.000000 3.193702 3.193702 1.390118 2.251089 4.353298 5.488651 1.390923 0.000000 5.118354 5.118404 3.038728 4.740174 2.238333 3.674989 1.465323 2.503266 0.000000 3.189028 3.189026 2.245427 1.386801 5.730664 6.286423 2.442738 1.381040 3.787497 0.000000 5.426649 5.426670 3.694050 4.094018 4.767160 3.633725 1.414895 2.348527 2.542531 2.726304 0.000000 1.348166 1.348181 1.389079 1.382017 5.618468 7.687677 3.590141 2.229216 4.376728 2.220950 4.519420 0.000000 4.452970 4.452991 3.563686 2.485412 6.515010 6.042203 2.898163 2.421821 4.363252 1.375708 2.443801 3.566924 0.000000 6.537675 6.538846 4.484771 6.126554 2.213770 2.572776 2.626132 3.875494 1.447947 5.065775 3.160887 5.823797 5.401538 0.000000 4.846876 4.845402 2.896668 5.019801 1.371066 4.794069 2.536130 3.019413 1.384214 4.400445 3.829409 4.276486 5.278613 2.255919 0.000000 5.420857 5.420878 4.093744 3.683871 6.059308 4.763846 2.462222 2.725090 3.821407 2.344939 1.391902 4.512332 1.401735 4.552130 4.998019 0.000000 7.014551 7.015168 5.032134 6.968296 1.360909 3.510201 3.717970 4.766087 2.288168 6.074473 4.485180 6.420360 6.597735 1.383153 2.243141 5.866228 0.000000 7.556236 7.558559 5.532554 6.843308 3.569242 1.156916 3.265839 4.649069 2.590733 5.615845 3.170160 6.784741 5.607912 1.415965 3.645096 4.479532 2.455719 0.000000 6.432395 6.432390 4.622123 5.173578 4.823601 2.645584 2.157921 3.340718 2.772587 3.805450 1.079849 5.551211 3.403036 2.855322 4.154705 2.127263 4.238465 2.413284 0.000000 4.892719 4.892742 4.395993 2.811878 7.587471 6.947750 3.979385 3.405325 5.444344 2.153446 3.434398 4.105634 1.081313 6.467341 6.334294 2.185845 7.676816 6.601951 4.305437 0.000000 4.060548 4.057097 2.313472 4.569152 2.137700 5.820182 2.953246 2.926468 2.232426 4.244894 4.356612 3.598499 5.336923 3.315407 1.074997 5.337607 3.254839 4.682331 4.882925 6.331271 0.000000 6.423418 6.423430 5.175907 4.605548 6.903031 4.854844 3.427475 3.807771 4.677920 3.334991 2.136456 5.541028 2.148382 5.183671 5.936670 1.083000 6.549087 4.827477 2.425004 2.515498 6.357344 0.000000 8.053044 8.054033 6.098089 8.044481 2.143096 3.697814 4.747026 5.836533 3.345874 7.132436 5.391965 7.487088 7.599300 2.231642 3.264714 6.783527 1.076966 2.859657 4.998765 8.673196 4.221142 7.384328 0.000000 6.482610 6.481270 4.795993 7.021950 1.007190 5.592123 4.577274 5.123517 3.205653 6.502982 5.746618 6.103768 7.384736 3.184958 2.113284 7.012443 2.106223 4.490881 5.830328 8.445008 2.505380 7.882858 2.519752 0.000000 C12H6F2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.13740639999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;3;4;19;20;21;22;23;24/rA:24nF0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4219,-1.2909,1.0821;-3.4235,-1.2927,-1.077;-1.4845,-.9701,.0009;-3.0736,.6427,.0007;2.4598,-2.5546,-.0028;4.4434,1.7057,.0062;.5107,.5386,-.0017;-.8538,.2687,-.0006;1.5211,-.5226,-.0015;-1.8265,1.2492,-.0007;.816,1.9202,-.0031;-2.8512,-.7213,.0017;-1.5333,2.5933,-.002;2.9637,-.399,.0008;1.2645,-1.8829,-.0036;-.1669,2.9058,-.0032;3.498,-1.6748,-.0001;3.7686,.766,.0038;1.8503,2.2303,-.0042;-2.3075,3.3482,-.0021;.327,-2.4089,-.0057;.1361,3.9456,-.0043;4.5275,-1.9911,.0011;2.5537,-3.5574,-.0039; 0.7667043 0.2923229 0.2197846 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= 432 RedAO= T EigKep= 1.40D-06 NBF= 432 NBsUse= 428 1.00D-06 EigRej= 6.11D-07 NBFU= 428 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= 449 449 449 449 449 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -920.780424805324 -920.780424805 1 9.174750609576e+02 -4.675951317618e+03 1.578019114480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246312274 LenY= 4246109324 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 4.5948 269.84 0.1941 0.000 61 65 -0.11676 62 64 -0.35307 63 64 0.52425 63 65 -0.22589 63 67 0.14388 -920.611569475 2 Singlet-A 4.7062 263.45 0.1603 0.000 62 64 0.49330 63 64 0.41590 63 67 -0.25188 3 Singlet-A 5.0502 245.50 0.0862 0.000 61 64 0.57783 63 64 0.10565 63 65 0.34186 63 67 0.10640 4 Singlet-A 5.1842 239.16 0.0002 0.000 61 66 -0.10018 63 66 0.69619 5 Singlet-A 5.2672 235.39 0.0107 0.000 61 64 -0.36311 62 64 -0.17174 63 64 0.10115 63 65 0.55833 6 Singlet-A 5.4576 227.18 0.0472 0.000 61 64 0.10218 62 64 -0.15682 62 65 0.61687 62 67 0.11723 63 67 -0.24811 7 Singlet-A 5.7151 216.94 0.1347 0.000 61 65 0.12562 61 67 -0.19119 62 64 0.19523 62 65 0.27414 63 67 0.54122 8 Singlet-A 5.7921 214.06 0.0004 0.000 61 66 0.68686 9 Singlet-A 5.8507 211.92 0.0003 0.000 62 66 0.69000 10 Singlet-A 5.9044 209.99 0.0638 0.000 60 64 -0.13099 61 65 0.59781 61 67 -0.18825 62 67 0.15622 63 67 -0.14509 PT13171.100S 2023-01-14T11:31:17.000 -24.72498 -24.72497 -19.21681 -19.21366 -14.40565 -14.31773 -10.47248 -10.26612 -10.26538 -10.24234 -10.23141 -10.22497 -10.22447 -10.21894 -10.21669 -10.20436 -10.19812 -10.19493 -1.32243 -1.24389 -1.17346 -1.09525 -1.02809 -0.91858 -0.89724 -0.84124 -0.80017 -0.78843 -0.76555 -0.70482 -0.68898 -0.67462 -0.67056 -0.62223 -0.61812 -0.60316 -0.59386 -0.57297 -0.53851 -0.51412 -0.49751 -0.48147 -0.47691 -0.47688 -0.47046 -0.46558 -0.46211 -0.46104 -0.45580 -0.43467 -0.43093 -0.42111 -0.40435 -0.39847 -0.39042 -0.37894 -0.37258 -0.37045 -0.33958 -0.31630 -0.26658 -0.25711 -0.24328 -0.05777 -0.03497 -0.02494 -0.01953 0.00524 0.00643 0.01275 0.01681 0.01696 0.02611 0.03758 0.04124 0.04513 0.05150 0.05242 0.05705 0.06428 0.07975 0.08209 0.08389 0.08546 0.09487 0.09872 0.10427 0.10872 0.11173 0.11330 0.11925 0.12331 0.12748 0.13421 0.13552 0.13787 0.14280 0.14441 0.14971 0.15613 0.15818 0.16121 0.16525 0.16856 0.17213 0.17562 0.17750 0.18336 0.18960 0.19305 0.19609 0.19850 0.20148 0.20521 0.20856 0.21408 0.21700 0.22000 0.22777 0.23422 0.24362 0.24510 0.24663 0.25607 0.25744 0.25806 0.26249 0.26909 0.27142 0.27361 0.27734 0.28202 0.28753 0.29962 0.30180 0.30336 0.30811 0.31029 0.31915 0.32109 0.32741 0.32945 0.33857 0.34180 0.34728 0.34907 0.35331 0.35933 0.36864 0.36912 0.37753 0.39656 0.41371 0.42101 0.43555 0.44362 0.44738 0.45929 0.46823 0.48635 0.50789 0.52484 0.53083 0.53239 0.53606 0.53624 0.55266 0.55430 0.56930 0.57852 0.58229 0.59442 0.59967 0.61251 0.61713 0.62197 0.63264 0.63699 0.63771 0.65663 0.66764 0.67411 0.68496 0.69614 0.70382 0.70885 0.71388 0.73257 0.73833 0.74038 0.74558 0.74984 0.76797 0.78965 0.79393 0.80997 0.81276 0.81760 0.83669 0.85289 0.86452 0.86695 0.88482 0.89888 0.90869 0.91067 0.91687 0.92385 0.93023 0.95944 0.98058 0.98158 0.98719 0.98966 0.99495 0.99553 1.01306 1.01717 1.02867 1.02996 1.03340 1.04368 1.06929 1.08926 1.09492 1.09816 1.10444 1.11252 1.13606 1.14425 1.15033 1.16282 1.16319 1.18037 1.22135 1.23622 1.24065 1.26231 1.27177 1.30887 1.35164 1.36063 1.37654 1.38786 1.39022 1.40545 1.41792 1.42931 1.43732 1.44438 1.44606 1.46548 1.48332 1.50460 1.51955 1.52559 1.53846 1.55053 1.56524 1.56841 1.58904 1.60378 1.63699 1.63960 1.64539 1.66183 1.67231 1.69794 1.71998 1.72310 1.74075 1.74606 1.75342 1.75825 1.76926 1.77837 1.82332 1.83394 1.83624 1.83942 1.85098 1.87346 1.87981 1.89081 1.89851 1.90814 1.91851 1.92471 1.92873 1.96290 1.97409 1.98876 2.00073 2.00461 2.03966 2.06244 2.07868 2.09895 2.11630 2.12534 2.14203 2.14819 2.18206 2.21579 2.22549 2.26248 2.29125 2.29686 2.35440 2.36746 2.40351 2.42270 2.42447 2.45859 2.46265 2.52463 2.55921 2.59220 2.63157 2.63677 2.67881 2.69578 2.70389 2.71590 2.72982 2.73490 2.73973 2.75954 2.76396 2.76714 2.77917 2.78948 2.79622 2.80488 2.81241 2.82280 2.85474 2.86256 2.88049 2.89380 2.90962 2.92443 2.95333 2.97243 2.97751 3.00036 3.03366 3.04665 3.05580 3.06398 3.07971 3.10828 3.12571 3.13841 3.16276 3.18491 3.21120 3.24456 3.27681 3.34640 3.38747 3.42717 3.43388 3.44521 3.51725 3.54138 3.57210 3.58518 3.61928 3.62654 3.70118 3.73466 3.74789 3.75963 3.78407 3.80062 3.83076 3.83777 3.84226 3.93737 3.99079 4.01174 4.01296 4.05055 4.06297 4.09194 4.14016 4.16910 4.21174 4.26679 4.29059 4.58531 4.63970 4.66210 4.82273 4.87271 4.87654 5.02193 5.02827 5.11929 5.36382 5.45434 5.63304 5.87209 6.27358 6.33664 6.38427 6.40695 6.60887 6.70807 23.49340 23.55519 23.70404 23.84652 23.91523 23.93488 24.04582 24.05751 24.07653 24.08197 24.16986 24.53092 35.58969 35.90229 49.91500 49.94393 66.73382 66.80247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F O O N N C C C C C C C C C C C C H H H H H H -0.082472 -0.082630 -0.204835 -0.143009 -0.110359 -0.180678 0.072720 0.201229 0.771236 0.144045 -0.382311 0.445926 -0.654574 1.603316 -0.129809 -0.406730 -0.043539 -1.852874 0.160237 0.138126 0.141200 0.139209 0.137851 0.318723 -0.00000 0.3593 -3.7906 -0.0150 3.8076 -117.8405 -84.3140 -105.9352 -26.3801 -0.0373 -0.0063 -15.1439 18.3826 -3.2386 -26.3801 -0.0373 -0.0063 -97.0081 -64.9816 0.0568 -9.2309 -89.4258 -0.1844 -22.6367 -9.8999 -0.1409 -0.0697 -4421.2272 -1355.4671 -179.6662 -415.1670 -0.9559 -183.5231 0.0434 -0.1289 0.0380 -929.4693 -730.0244 -337.0190 -0.4043 -0.3806 17.6013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2023-01-14T00:00:00.000 0 Electronic spectrum fludioxonil CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-920.7804248 RMSD=9.664e-09 PG=C01 [X(C12H6F2N2O2)] 0 -3.4050938207 1.1604265185 -1.082079257 0 -3.4066997945 1.1621589911 1.0769994793 0 -1.4579634153 0.9053441896 -0.0008658891 0 -2.9915655322 -0.7603082143 -0.000700278 0 2.4304780862 2.6224434395 0.0027871297 0 4.5570927209 -1.568348377 -0.0061776572 0 0.5871465057 -0.5349736011 0.0017027713 0 -0.7856904645 -0.3114034061 0.0005898215 0 1.5610601957 0.5598613823 0.0015199306 0 -1.7245831033 -1.3241973572 0.0007090147 0 0.9390465633 -1.9054091565 0.003098937 0 -2.8153747242 0.6104311743 -0.0016683073 0 -1.3861086841 -2.6576157899 0.0019827797 0 3.0070731648 0.4850841228 -0.0007737144 0 1.2586607786 1.9106388232 0.0036370863 0 -0.0098651018 -2.923720779 0.0032109427 0 3.4978869193 1.7782254898 0.0000947317 0 3.8508839732 -0.6519870794 -0.003817306 0 1.9832978572 -2.180384363 0.0041649582 0 -2.1342742883 -3.4383118034 0.0020435537 0 0.303903493 2.4046554089 0.0057087233 0 0.3280806061 -3.952642351 0.0043053048 0 4.5160451665 2.1292345653 -0.0011149065 0 2.4903897956 3.6278498471 0.0038919345 Gaussian 16 14-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C12H6F2N2O2)] 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 0 0 0 0 0 0 0 0 0 0 242.13740639999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;3;4;19;20;21;22;23;24/rA:24nF0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4051,1.1604,-1.0821;-3.4067,1.1622,1.077;-1.458,.9053,-.0009;-2.9916,-.7603,-.0007;2.4305,2.6224,.0028;4.5571,-1.5683,-.0062;.5871,-.535,.0017;-.7857,-.3114,.0006;1.5611,.5599,.0015;-1.7246,-1.3242,.0007;.939,-1.9054,.0031;-2.8154,.6104,-.0017;-1.3861,-2.6576,.002;3.0071,.4851,-.0008;1.2587,1.9106,.0036;-.0099,-2.9237,.0032;3.4979,1.7782,.0001;3.8509,-.652,-.0038;1.9833,-2.1804,.0042;-2.1343,-3.4383,.002;.3039,2.4047,.0057;.3281,-3.9526,.0043;4.516,2.1292,-.0011;2.4904,3.6279,.0039; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/fludioxonil/gaussian/gas/CONF1/op #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 fludioxonil CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 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 864 A 756 A 756 1110 864 63 63 1259.6971727286 24 24 24 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 -0.0204553543 0.000000 2.159080 0.000000 2.241742 2.241723 0.000000 2.242679 2.242689 2.264141 0.000000 6.112964 6.112202 4.250696 6.390742 0.000000 8.485293 8.488282 6.503851 7.591785 4.699501 0.000000 4.470676 4.470719 2.501399 3.585800 3.656112 4.102243 0.000000 3.193702 3.193702 1.390118 2.251089 4.353298 5.488651 1.390923 0.000000 5.118354 5.118404 3.038728 4.740174 2.238333 3.674989 1.465323 2.503266 0.000000 3.189028 3.189026 2.245427 1.386801 5.730664 6.286423 2.442738 1.381040 3.787497 0.000000 5.426649 5.426670 3.694050 4.094018 4.767160 3.633725 1.414895 2.348527 2.542531 2.726304 0.000000 1.348166 1.348181 1.389079 1.382017 5.618468 7.687677 3.590141 2.229216 4.376728 2.220950 4.519420 0.000000 4.452970 4.452991 3.563686 2.485412 6.515010 6.042203 2.898163 2.421821 4.363252 1.375708 2.443801 3.566924 0.000000 6.537675 6.538846 4.484771 6.126554 2.213770 2.572776 2.626132 3.875494 1.447947 5.065775 3.160887 5.823797 5.401538 0.000000 4.846876 4.845402 2.896668 5.019801 1.371066 4.794069 2.536130 3.019413 1.384214 4.400445 3.829409 4.276486 5.278613 2.255919 0.000000 5.420857 5.420878 4.093744 3.683871 6.059308 4.763846 2.462222 2.725090 3.821407 2.344939 1.391902 4.512332 1.401735 4.552130 4.998019 0.000000 7.014551 7.015168 5.032134 6.968296 1.360909 3.510201 3.717970 4.766087 2.288168 6.074473 4.485180 6.420360 6.597735 1.383153 2.243141 5.866228 0.000000 7.556236 7.558559 5.532554 6.843308 3.569242 1.156916 3.265839 4.649069 2.590733 5.615845 3.170160 6.784741 5.607912 1.415965 3.645096 4.479532 2.455719 0.000000 6.432395 6.432390 4.622123 5.173578 4.823601 2.645584 2.157921 3.340718 2.772587 3.805450 1.079849 5.551211 3.403036 2.855322 4.154705 2.127263 4.238465 2.413284 0.000000 4.892719 4.892742 4.395993 2.811878 7.587471 6.947750 3.979385 3.405325 5.444344 2.153446 3.434398 4.105634 1.081313 6.467341 6.334294 2.185845 7.676816 6.601951 4.305437 0.000000 4.060548 4.057097 2.313472 4.569152 2.137700 5.820182 2.953246 2.926468 2.232426 4.244894 4.356612 3.598499 5.336923 3.315407 1.074997 5.337607 3.254839 4.682331 4.882925 6.331271 0.000000 6.423418 6.423430 5.175907 4.605548 6.903031 4.854844 3.427475 3.807771 4.677920 3.334991 2.136456 5.541028 2.148382 5.183671 5.936670 1.083000 6.549087 4.827477 2.425004 2.515498 6.357344 0.000000 8.053044 8.054033 6.098089 8.044481 2.143096 3.697814 4.747026 5.836533 3.345874 7.132436 5.391965 7.487088 7.599300 2.231642 3.264714 6.783527 1.076966 2.859657 4.998765 8.673196 4.221142 7.384328 0.000000 6.482610 6.481270 4.795993 7.021950 1.007190 5.592123 4.577274 5.123517 3.205653 6.502982 5.746618 6.103768 7.384736 3.184958 2.113284 7.012443 2.106223 4.490881 5.830328 8.445008 2.505380 7.882858 2.519752 0.000000 C12H6F2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.13740639999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;5;6;3;4;19;20;21;22;23;24/rA:24nF0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4219,-1.2909,1.0821;-3.4235,-1.2927,-1.077;-1.4845,-.9701,.0009;-3.0736,.6427,.0007;2.4598,-2.5546,-.0028;4.4434,1.7057,.0062;.5107,.5386,-.0017;-.8538,.2687,-.0006;1.5211,-.5226,-.0015;-1.8265,1.2492,-.0007;.816,1.9202,-.0031;-2.8512,-.7213,.0017;-1.5333,2.5933,-.002;2.9637,-.399,.0008;1.2645,-1.8829,-.0036;-.1669,2.9058,-.0032;3.498,-1.6748,-.0001;3.7686,.766,.0038;1.8503,2.2303,-.0042;-2.3075,3.3482,-.0021;.327,-2.4089,-.0057;.1361,3.9456,-.0043;4.5275,-1.9911,.0011;2.5537,-3.5574,-.0039; 0.7667043 0.2923229 0.2197846 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= 756 RedAO= T EigKep= 1.30D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.71D-07 NBFU= 750 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= 853 853 853 853 853 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -920.782601736417 -920.815148278246 -0.032546541829 -920.847600582786 -0.032452304540 -920.848261006296 -0.000660423510 -920.848312077450 -0.000051071154 -920.848320997703 -0.000008920253 -920.848322509245 -0.000001511542 -920.848322676115 -0.000000166870 -920.848322703426 -0.000000027311 -920.848322704217 -0.000000000791 -920.848322704391 -0.000000000174 -920.848322704486 -0.000000000095 -920.848322704 12 9.171018908336e+02 -4.676040816726e+03 1.578413885814e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245211478 LenY= 4244464118 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. PT15133.500S 2023-01-14T11:41:49.000 -24.72341 -24.72340 -19.21401 -19.21109 -14.40400 -14.31508 -10.46710 -10.26284 -10.26207 -10.24028 -10.22944 -10.22303 -10.22238 -10.21703 -10.21524 -10.20161 -10.19543 -10.19227 -1.31680 -1.23979 -1.16730 -1.08993 -1.02504 -0.91432 -0.89356 -0.83850 -0.79731 -0.78437 -0.76273 -0.70143 -0.68475 -0.67193 -0.66740 -0.61923 -0.61495 -0.59955 -0.59127 -0.57014 -0.53590 -0.51165 -0.49509 -0.47976 -0.47538 -0.47465 -0.46828 -0.46364 -0.46059 -0.45966 -0.45353 -0.43396 -0.42847 -0.41923 -0.40336 -0.39576 -0.38753 -0.37783 -0.37118 -0.36919 -0.33742 -0.31532 -0.26579 -0.25519 -0.24240 -0.05710 -0.03480 -0.02484 -0.01849 0.00435 0.00648 0.01338 0.01596 0.01712 0.02515 0.03662 0.04053 0.04436 0.05041 0.05318 0.05566 0.06345 0.07911 0.08130 0.08288 0.08417 0.09389 0.09719 0.10297 0.10791 0.10942 0.11227 0.11888 0.12309 0.12692 0.13263 0.13514 0.13615 0.14172 0.14194 0.14675 0.15454 0.15559 0.15926 0.16267 0.16573 0.16983 0.17121 0.17775 0.18144 0.18477 0.19042 0.19125 0.19509 0.19696 0.19950 0.20404 0.21120 0.21647 0.21706 0.22149 0.23221 0.23691 0.23865 0.24527 0.24863 0.24985 0.25229 0.25455 0.26214 0.26476 0.26485 0.26781 0.27671 0.28073 0.28490 0.28690 0.29382 0.29752 0.30009 0.30512 0.30891 0.31403 0.31918 0.32259 0.32824 0.32929 0.33691 0.33848 0.34463 0.34737 0.35583 0.36269 0.36342 0.36648 0.37907 0.38523 0.38762 0.39667 0.40594 0.41650 0.42583 0.42916 0.43355 0.43760 0.44831 0.44887 0.45561 0.46331 0.46375 0.46748 0.47336 0.47829 0.48801 0.49317 0.49486 0.49840 0.50200 0.51203 0.52616 0.53134 0.53747 0.54000 0.54239 0.54727 0.55202 0.55715 0.56436 0.56594 0.57991 0.58143 0.59017 0.59670 0.59973 0.60185 0.61129 0.62191 0.62651 0.62770 0.63591 0.63802 0.64600 0.64831 0.64965 0.65167 0.66155 0.66520 0.67181 0.67916 0.68678 0.68733 0.68885 0.70565 0.71135 0.71465 0.72594 0.73160 0.73851 0.74080 0.74283 0.74760 0.74918 0.76257 0.77783 0.77967 0.78682 0.79368 0.80068 0.81411 0.81642 0.82643 0.83024 0.83511 0.84681 0.85486 0.85644 0.86355 0.86584 0.87240 0.89719 0.89957 0.90895 0.91620 0.91960 0.93603 0.93945 0.94701 0.96937 0.97585 0.98184 0.98506 0.98980 1.01236 1.01997 1.02951 1.03071 1.04972 1.05682 1.06044 1.07688 1.08168 1.08867 1.08970 1.09570 1.11405 1.11523 1.11941 1.12917 1.13919 1.14482 1.15062 1.15704 1.17091 1.17682 1.18511 1.19226 1.20634 1.21352 1.22360 1.22533 1.23037 1.24040 1.25077 1.25272 1.25512 1.26291 1.26742 1.27841 1.27979 1.29320 1.29337 1.30344 1.30783 1.32095 1.33011 1.33157 1.33596 1.34333 1.35245 1.36077 1.36146 1.36957 1.37954 1.38003 1.38894 1.39187 1.39605 1.40643 1.41335 1.42277 1.42891 1.43623 1.43785 1.44346 1.45962 1.46206 1.47281 1.48079 1.48466 1.48776 1.49346 1.51694 1.52148 1.52425 1.53303 1.53670 1.55172 1.56076 1.57096 1.57804 1.58117 1.59385 1.59644 1.59931 1.60469 1.60745 1.62576 1.63936 1.66709 1.67906 1.69714 1.70259 1.70447 1.71661 1.72232 1.72399 1.74193 1.76368 1.77924 1.78343 1.78878 1.79817 1.82912 1.83374 1.84492 1.84651 1.86909 1.90065 1.90876 1.90910 1.94124 1.94521 1.94908 1.95174 1.96321 1.98228 1.99480 2.00083 2.01786 2.02972 2.03268 2.05040 2.06168 2.08443 2.09431 2.10751 2.11062 2.11888 2.13540 2.14907 2.18129 2.20267 2.22659 2.23832 2.25489 2.25810 2.26402 2.27520 2.28550 2.32888 2.33800 2.34616 2.36227 2.38117 2.39560 2.40331 2.40483 2.41989 2.42298 2.45054 2.48227 2.49692 2.50335 2.51113 2.51365 2.55838 2.57754 2.58087 2.60288 2.60405 2.62906 2.63115 2.67567 2.68619 2.69965 2.70925 2.73534 2.74973 2.76353 2.77276 2.77407 2.78880 2.79230 2.80772 2.82266 2.82500 2.84050 2.84185 2.86507 2.86995 2.89145 2.89823 2.89905 2.90277 2.91510 2.92097 2.93320 2.94576 2.95283 2.97215 2.98398 2.99315 3.00478 3.02212 3.02225 3.02760 3.03734 3.04033 3.05123 3.07922 3.07954 3.08626 3.09309 3.11055 3.13510 3.13972 3.15660 3.16383 3.17274 3.19243 3.20763 3.21222 3.22668 3.24160 3.24311 3.25179 3.27366 3.27714 3.29627 3.30410 3.31095 3.31263 3.33552 3.35330 3.37104 3.38891 3.38912 3.39893 3.40891 3.42118 3.43816 3.44012 3.45854 3.48683 3.50963 3.51317 3.52069 3.53561 3.55116 3.55435 3.58546 3.59423 3.59837 3.61980 3.63849 3.65953 3.66850 3.67081 3.68121 3.69155 3.69823 3.72744 3.73949 3.75131 3.75850 3.79326 3.79558 3.79807 3.79932 3.80530 3.82753 3.84328 3.84384 3.90001 3.92319 3.93692 3.94836 3.95468 3.97388 3.98605 3.98778 4.01435 4.04519 4.08350 4.10593 4.11121 4.14423 4.14607 4.16138 4.20000 4.20623 4.23439 4.24104 4.25905 4.27059 4.28003 4.28194 4.29273 4.29888 4.32688 4.33165 4.34726 4.36903 4.38206 4.38522 4.40523 4.42374 4.42489 4.43886 4.44131 4.46448 4.48024 4.48812 4.53096 4.53589 4.55028 4.55816 4.57090 4.60429 4.62268 4.64039 4.68049 4.69097 4.69482 4.71609 4.72161 4.73547 4.75076 4.78716 4.79496 4.80833 4.82897 4.85062 4.85744 4.87943 4.88248 4.91578 4.92829 4.93905 4.98286 5.00364 5.08920 5.09502 5.11468 5.13183 5.17290 5.25075 5.25247 5.26512 5.34933 5.35075 5.38367 5.41506 5.43061 5.44853 5.50856 5.58100 5.64637 5.69082 5.69709 5.71667 5.74028 5.74489 5.77369 5.82792 5.84699 5.85967 5.89859 5.93557 5.94713 6.00580 6.06115 6.13022 6.17823 6.21777 6.26198 6.40593 6.48957 6.49922 6.51928 6.52517 6.55339 6.58724 6.59201 6.59415 6.61841 6.63607 6.64620 6.64659 6.66211 6.67422 6.72649 6.73702 6.78171 6.78299 6.85323 6.96380 6.97710 7.00980 7.03469 7.06948 7.10376 7.11797 7.12908 7.14519 7.15937 7.16936 7.17988 7.20215 7.22076 7.24108 7.25465 7.31374 7.32229 7.33109 7.34021 7.36005 7.39754 7.41073 7.41484 7.43182 7.44405 7.47143 7.48013 7.50559 7.51906 7.53203 7.54418 7.58677 7.61202 7.63265 7.65672 7.67484 7.70165 7.72671 7.75223 7.80317 7.81332 7.83470 7.92257 7.93901 7.94681 7.96832 7.99041 8.03126 8.03666 8.09917 8.16226 8.20600 8.29663 8.32277 8.33255 8.35812 8.40426 8.46341 8.50026 8.58633 8.61446 8.70512 8.75921 8.81714 9.00070 9.04480 9.34614 10.20843 10.23792 10.35385 10.53246 10.77190 10.88865 10.94672 11.18763 11.22642 11.54665 14.36893 14.42645 14.49786 14.53134 14.54535 14.59829 14.83675 14.92994 15.03120 15.38979 19.27163 19.32487 19.34403 19.35825 19.37364 19.39581 19.43854 19.44761 19.69824 19.83709 24.16854 24.41234 24.53827 24.92389 24.96895 25.01796 25.31759 25.33230 25.44937 25.47634 25.53382 25.81555 36.16241 37.05329 50.22613 50.26062 67.00644 67.02180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F O O N N C C C C C C C C C C C C H H H H H H -0.461658 -0.461842 -0.918410 -0.813025 -0.813647 -1.067185 0.731998 -0.251082 0.146817 0.331415 -0.242190 1.763735 0.056096 0.812111 -0.000317 -0.248931 -0.041905 0.360305 0.192775 0.160359 0.221836 0.135933 0.190857 0.215954 -0.00000 0.1719 -3.8766 -0.0145 3.8804 -117.2027 -84.5878 -105.2205 -25.9765 -0.0374 -0.0063 -14.8657 17.7492 -2.8835 -25.9765 -0.0374 -0.0063 -102.0751 -65.6252 0.0574 -10.6134 -89.3082 -0.1825 -23.1322 -10.3018 -0.1357 -0.0692 -4403.6056 -1364.4489 -177.9785 -407.7427 -0.9537 -177.7381 0.0460 -0.1376 0.0347 -928.7114 -724.4665 -335.2388 -0.3983 -0.3746 18.1220 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 APULGAR 2023-01-14T00:00:00.000 0 Single Point fludioxonil CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-920.8483227 RMSD=7.928e-09 Dipole=0.0159806,1.5265789,0.0057224 Quadrupole=-12.3308463,14.4746209,-2.1437746,18.4486212,0.0279676,-0.0037245 PG=C01 [X(C12H6F2N2O2)] 0 -3.4050938207 1.1604265185 -1.082079257 0 -3.4066997945 1.1621589911 1.0769994793 0 -1.4579634153 0.9053441896 -0.0008658891 0 -2.9915655322 -0.7603082143 -0.000700278 0 2.4304780862 2.6224434395 0.0027871297 0 4.5570927209 -1.568348377 -0.0061776572 0 0.5871465057 -0.5349736011 0.0017027713 0 -0.7856904645 -0.3114034061 0.0005898215 0 1.5610601957 0.5598613823 0.0015199306 0 -1.7245831033 -1.3241973572 0.0007090147 0 0.9390465633 -1.9054091565 0.003098937 0 -2.8153747242 0.6104311743 -0.0016683073 0 -1.3861086841 -2.6576157899 0.0019827797 0 3.0070731648 0.4850841228 -0.0007737144 0 1.2586607786 1.9106388232 0.0036370863 0 -0.0098651018 -2.923720779 0.0032109427 0 3.4978869193 1.7782254898 0.0000947317 0 3.8508839732 -0.6519870794 -0.003817306 0 1.9832978572 -2.180384363 0.0041649582 0 -2.1342742883 -3.4383118034 0.0020435537 0 0.303903493 2.4046554089 0.0057087233 0 0.3280806061 -3.952642351 0.0043053048 0 4.5160451665 2.1292345653 -0.0011149065 0 2.4903897956 3.6278498471 0.0038919345