Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RS CONF15 water EM64L-G16RevC.01 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 592 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C17H13ClFN3O)] C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 316.65280319999977 0 1 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2511815/Gau-45497.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2511815/" chk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/water/CONF15/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization epoxiconazole_RS CONF15 water 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 -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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7351 1.3416 1.4146 1.414 1.3354 1.4431 1.3329 1.3069 1.3103 1.3455 1.4696 1.5128 1.4914 1.4849 1.0891 1.0879 1.0894 1.3895 1.3915 1.3907 1.3904 1.3876 1.0819 1.3855 1.083 1.3844 1.3868 1.0815 1.3802 1.0818 1.3818 1.0817 1.0785 1.3873 1.0812 1.387 1.0813 1.0814 1.0785 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 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.4874 109.7474 128.3491 102.2082 101.8857 115.6069 115.9273 120.2345 119.728 114.6267 117.0573 114.534 122.3388 116.5396 115.3398 110.7794 108.0086 108.4209 112.1684 109.8513 107.4793 121.052 119.5122 119.3785 120.1316 121.7058 118.1606 120.5698 120.5173 118.9128 120.7947 120.215 118.9892 118.9626 119.1578 121.8747 120.7161 119.5248 119.759 118.5983 120.846 120.5556 118.3892 120.9491 120.6614 110.5536 123.027 126.4073 119.0397 120.4021 120.5571 120.0876 119.7438 120.1686 118.9064 118.8255 122.2681 120.1195 119.4671 120.4131 115.5953 121.3807 123.0234 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 174.1298 0.9492 -85.6726 37.5386 153.7167 86.1346 -150.6543 -34.4761 -1.0088 -179.8178 -173.5904 7.6006 -0.6244 179.1031 0.5722 179.3315 0.0505 -179.6721 0.8478 152.7842 -151.803 0.1334 74.8607 -45.9145 -165.382 142.0359 21.2607 -98.2068 -63.9958 175.2291 55.7616 -34.1866 148.5817 -101.3549 81.4133 104.5344 -72.6973 163.4371 -17.0819 94.9518 -85.5671 -57.2937 122.1873 -177.6327 2.4647 -0.3973 179.7001 177.716 -2.6844 0.4376 -179.9628 -1.7854 179.0284 178.7154 -0.4709 -179.1193 0.8041 0.3716 -179.705 0.1644 -179.9493 -179.9314 -0.0452 -0.2416 179.5769 -179.8461 -0.0275 -178.9756 0.6518 0.2091 179.8366 -0.0185 179.9293 -179.9417 0.0061 -179.9116 0.0349 0.2018 -179.8516 179.9499 0.0032 0.1308 -179.8159 0.1588 179.9372 -179.4681 0.3103 -0.2527 179.971 179.7997 0.0234 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|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 615 A 592 A 949 615 2008.9904479586 36 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= 592 RedAO= T EigKep= 1.07D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.13D-07 NBFU= 590 Berny optimization. local minimum Step number 20 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00293 0.00414 0.00674 0.01647 0.01709 0.01730 0.02198 0.02219 0.02238 0.02245 0.02251 0.02258 0.02264 0.02268 0.02271 0.02275 0.02279 0.02298 0.02307 0.02314 0.02326 0.02344 0.02637 0.02667 0.02719 0.03273 0.03960 0.04447 0.05351 0.05640 0.08043 0.09456 0.12450 0.14393 0.15438 0.15680 0.15849 0.15991 0.15997 0.16000 0.16002 0.16005 0.16016 0.16031 0.16080 0.17276 0.19122 0.21262 0.21959 0.21992 0.22315 0.22561 0.22925 0.23265 0.23788 0.24204 0.24594 0.24973 0.25165 0.25363 0.26046 0.28383 0.29598 0.30134 0.31925 0.33607 0.33855 0.34555 0.34904 0.34943 0.35148 0.35691 0.35770 0.35784 0.35792 0.35819 0.35830 0.35841 0.35905 0.36200 0.36287 0.37756 0.40309 0.43271 0.43367 0.43536 0.43917 0.47160 0.47357 0.47790 0.47861 0.47932 0.48183 0.48740 0.49222 0.51973 0.53539 0.54922 0.56821 0.61026 0.63957 -7.38165301e-10 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.34401 2.58104 2.72838 2.71835 2.57402 2.75312 2.53865 2.49765 2.50820 2.57390 2.79601 2.87362 2.83231 2.81861 2.05555 2.05572 2.06040 2.63668 2.64333 2.64064 2.64037 2.63541 2.04583 2.63082 2.04816 2.62665 2.63211 2.04650 2.61478 2.04636 2.61867 2.04619 2.03764 2.63445 2.04596 2.63467 2.04755 2.04771 2.03855 2.12430 1.91214 2.23634 1.78981 1.79108 2.01165 2.02471 2.07773 2.09354 2.01329 2.05414 1.98472 2.15087 2.02080 2.00916 1.94748 1.89537 1.87620 1.93505 1.90833 1.89992 2.10758 2.08577 2.08905 2.10336 2.12082 2.05898 2.10317 2.09119 2.08883 2.10371 2.09503 2.08445 2.08072 2.07204 2.13035 2.10902 2.07130 2.10287 2.06229 2.12303 2.09786 2.06148 2.12375 2.09796 1.92645 2.14256 2.21413 2.07643 2.09674 2.11000 2.09519 2.09047 2.09752 2.06916 2.06736 2.14667 2.09640 2.08408 2.10271 2.00504 2.12478 2.15334 3.01812 0.01920 -1.31676 0.82130 2.87420 1.65366 -2.49147 -0.43857 -0.02241 3.12910 -3.00961 0.14190 -0.01035 3.12465 0.01485 -3.13717 -0.00243 -3.13731 0.02244 2.66932 -2.63545 0.01144 1.51802 -0.59712 -2.69199 2.68756 0.57242 -1.52245 -0.91622 -3.03135 1.15696 -0.44487 2.73959 -1.62428 1.56018 1.98398 -1.11475 2.83479 -0.31571 1.61690 -1.53360 -1.03297 2.09972 -3.10340 0.03739 -0.00475 3.13604 3.10593 -0.03503 0.00674 -3.13422 -0.02602 3.12906 3.12417 -0.00394 -3.12805 0.01639 0.00485 -3.13389 0.00176 3.13993 -3.13903 -0.00086 -0.00563 3.13654 3.13534 -0.00568 -3.12754 0.00841 0.00063 3.13657 -0.00252 3.13943 3.13617 -0.00506 3.14028 -0.00073 0.00206 -3.13895 -3.13836 0.00265 0.00267 -3.13951 0.00184 3.14116 -3.13406 0.00527 -0.00091 -3.14021 3.14032 0.00103 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 0.00002 0.00001 0.00000 0.00000 3.34402 2.58105 2.72837 2.71837 2.57401 2.75312 2.53865 2.49765 2.50820 2.57389 2.79601 2.87363 2.83231 2.81862 2.05555 2.05572 2.06040 2.63668 2.64333 2.64063 2.64037 2.63541 2.04583 2.63082 2.04816 2.62665 2.63211 2.04650 2.61478 2.04636 2.61867 2.04619 2.03764 2.63445 2.04596 2.63467 2.04755 2.04771 2.03855 2.12431 1.91214 2.23634 1.78981 1.79108 2.01165 2.02472 2.07771 2.09354 2.01329 2.05413 1.98474 2.15086 2.02079 2.00917 1.94751 1.89536 1.87621 1.93505 1.90832 1.89992 2.10758 2.08577 2.08905 2.10336 2.12082 2.05897 2.10317 2.09118 2.08883 2.10371 2.09503 2.08445 2.08071 2.07204 2.13035 2.10902 2.07130 2.10286 2.06228 2.12303 2.09786 2.06147 2.12375 2.09796 1.92645 2.14256 2.21413 2.07643 2.09674 2.11000 2.09519 2.09047 2.09752 2.06916 2.06736 2.14667 2.09640 2.08408 2.10271 2.00505 2.12478 2.15334 3.01817 0.01920 -1.31687 0.82119 2.87408 1.65360 -2.49153 -0.43863 -0.02241 3.12911 -3.00966 0.14186 -0.01035 3.12465 0.01484 -3.13718 -0.00243 -3.13731 0.02241 2.66928 -2.63544 0.01142 1.51802 -0.59712 -2.69197 2.68757 0.57243 -1.52242 -0.91623 -3.03137 1.15696 -0.44486 2.73957 -1.62429 1.56014 1.98400 -1.11475 2.83465 -0.31585 1.61677 -1.53373 -1.03307 2.09961 -3.10340 0.03738 -0.00473 3.13606 3.10595 -0.03503 0.00673 -3.13424 -0.02602 3.12908 3.12417 -0.00392 -3.12805 0.01638 0.00485 -3.13390 0.00174 3.13993 -3.13905 -0.00086 -0.00563 3.13654 3.13534 -0.00567 -3.12753 0.00841 0.00062 3.13656 -0.00254 3.13943 3.13616 -0.00506 3.14029 -0.00072 0.00205 -3.13896 -3.13835 0.00266 0.00266 -3.13950 0.00184 3.14117 -3.13406 0.00526 -0.00090 -3.14020 3.14033 0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000682 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.231558e-10 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7696 1.3658 1.4438 1.4385 1.3621 1.4569 1.3434 1.3217 1.3273 1.362 1.4796 1.5207 1.4988 1.4915 1.0878 1.0878 1.0903 1.3953 1.3988 1.3974 1.3972 1.3946 1.0826 1.3922 1.0838 1.39 1.3929 1.083 1.3837 1.0829 1.3857 1.0828 1.0783 1.3941 1.0827 1.3942 1.0835 1.0836 1.0788 -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 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.7136 109.5578 128.1329 102.5484 102.6215 115.2589 116.0074 119.0452 119.9509 115.3531 117.6937 113.7163 123.236 115.7832 115.1161 111.5824 108.5969 107.4982 110.8705 109.3393 108.8575 120.7554 119.5057 119.6935 120.5134 121.514 117.9707 120.5025 119.8161 119.6813 120.5338 120.0361 119.43 119.2164 118.7194 122.0599 120.8378 118.6767 120.4853 118.1603 121.6407 120.1987 118.1139 121.682 120.2041 110.3772 122.7596 126.8604 118.9706 120.1344 120.8942 120.0458 119.7749 120.1793 118.5543 118.4508 122.9949 120.1147 119.4088 120.4763 114.8805 121.7409 123.3774 -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|-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 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 172.9256 1.1002 -75.4448 47.0569 164.6796 94.7476 -142.7506 -25.128 -1.2839 179.2841 -172.4379 8.1301 -0.5931 179.0292 0.8506 -179.7464 -0.1394 -179.7547 1.2854 152.9409 -151.0003 0.6552 86.976 -34.2125 -154.2397 153.9857 32.7972 -87.2299 -52.4953 -173.6838 66.289 -25.489 156.9671 -93.0641 89.3919 113.6736 -63.8703 162.4214 -18.0889 92.6413 -87.8689 -59.1848 120.305 -177.8115 2.1422 -0.2722 179.6816 177.9566 -2.0074 0.3862 -179.5777 -1.4911 179.2819 179.0015 -0.2256 -179.2242 0.9388 0.278 -179.5589 0.1006 179.9046 -179.8532 -0.0492 -0.3225 179.7106 179.6416 -0.3252 -179.1946 0.4817 0.0362 179.7124 -0.1446 179.8759 179.6895 -0.2901 179.925 -0.0416 0.1181 -179.8485 -179.8146 0.152 0.1527 -179.8806 0.1055 179.9754 -179.5682 0.3017 -0.0522 -179.9207 179.9272 -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|-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 -0.0405773299 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.342977 0.000000 4.363427 6.360377 0.000000 5.535362 6.319755 3.081867 0.000000 6.431309 7.240622 3.279178 1.335389 0.000000 7.557537 6.320084 4.778218 2.172508 2.244430 0.000000 3.683324 5.587192 1.414560 2.433146 3.197220 4.280235 0.000000 2.985831 6.469827 1.413972 3.711863 4.233206 5.657991 1.469606 0.000000 4.110298 6.333608 2.477743 1.443141 2.424679 3.573924 1.512780 2.585959 0.000000 4.266080 4.096560 2.463793 3.009530 3.939899 4.269365 1.491445 2.560847 2.528492 0.000000 2.698472 7.839793 2.472754 4.287553 4.682175 6.407827 2.588328 1.484928 3.026190 3.890598 0.000000 5.574874 3.602335 2.918911 3.466525 4.107556 4.099996 2.508592 3.502770 3.491012 1.389500 4.923341 0.000000 3.962065 3.599246 3.678105 3.841656 4.989493 5.014302 2.491049 3.328130 3.201223 1.391494 4.476699 2.400835 0.000000 1.735135 8.267797 3.731404 5.126628 5.719401 7.284200 3.473077 2.492465 3.724655 4.575460 1.390706 5.788849 4.769004 0.000000 3.982888 8.908841 2.882734 4.585138 4.598425 6.628492 3.424100 2.511613 3.587976 4.856970 1.390353 5.701813 5.649047 2.385837 0.000000 6.436463 2.344098 4.283967 4.546804 5.248971 4.727108 3.783655 4.736180 4.671122 2.411924 6.176187 1.387611 2.777928 6.914390 7.043217 0.000000 5.091737 2.344563 4.836844 4.841381 5.969548 5.545447 3.772040 4.607037 4.457108 2.414521 5.822787 2.782568 1.385501 6.078587 6.999168 2.418844 0.000000 6.337922 5.705610 4.082247 1.332916 2.182369 1.310269 3.282104 4.711049 2.499261 3.271296 5.461289 3.458887 3.872236 6.205026 5.882817 4.190696 4.541410 0.000000 2.695876 9.618004 4.886515 6.067230 6.541291 8.237191 4.728070 3.777709 4.722531 5.911171 2.425649 7.123078 6.083164 1.384352 2.778371 8.275336 7.391078 7.201467 0.000000 4.490246 10.177266 4.263248 5.608455 5.574575 7.655352 4.686669 3.784014 4.608361 6.129848 2.413715 7.049444 6.797077 2.755263 1.386798 8.382326 8.168369 6.919632 2.404018 0.000000 6.207387 1.341580 5.049876 5.110650 6.052564 5.396141 4.245678 5.158242 5.036716 2.754983 6.526893 2.379871 2.376905 7.009703 7.576901 1.380177 1.381843 4.656928 8.364434 8.847042 0.000000 3.983738 10.494882 5.093868 6.273197 6.472781 8.400389 5.222712 4.276982 5.094720 6.576273 2.792311 7.668033 6.982084 2.388581 2.403241 8.926970 8.339355 7.517681 1.387250 1.387002 9.194772 0.000000 7.527374 7.184708 4.300206 2.056527 1.306884 1.345458 4.153688 5.339489 3.445160 4.528914 5.934860 4.391320 5.519165 6.954904 5.893123 5.290690 6.265607 2.062339 7.813010 6.873187 6.141730 7.771610 0.000000 2.919234 6.161394 2.112907 4.596108 5.174513 6.408300 2.185457 1.089111 3.508563 2.714844 2.185291 3.554455 3.276838 2.855565 3.286383 4.604627 4.391827 5.445812 4.174311 4.477481 4.925213 4.832093 6.192972 0.000000 4.112607 7.393026 2.697854 2.058393 2.575678 4.198737 2.171188 2.708502 1.087913 3.471527 2.604578 4.423232 4.150974 3.311792 2.852127 5.675178 5.463638 3.292782 4.075272 3.699962 6.082880 4.234551 3.783795 3.758989 0.000000 3.834725 6.170853 3.380381 2.064689 3.263453 3.928181 2.143471 3.148343 1.089369 2.756054 3.496374 3.893079 2.927340 3.811546 4.262853 4.868959 4.131964 2.686015 4.769418 5.134076 4.938809 5.353284 4.100228 3.919386 1.755625 0.000000 6.115361 4.472428 2.643476 3.437297 3.717238 3.947484 2.730583 3.613913 3.669448 2.151285 4.979351 1.081917 3.386984 6.042231 5.516622 2.132528 3.864423 3.578711 7.321052 6.887712 3.357443 7.681687 3.966234 3.782989 4.455930 4.321654 0.000000 3.141472 4.472403 3.986183 4.086433 5.303578 5.520966 2.696129 3.298324 3.158295 2.150794 4.150576 3.385705 1.082999 4.147896 5.411392 3.860899 2.132350 4.269336 5.383378 6.411161 3.357064 6.399944 5.974285 3.297316 3.955472 2.625476 4.288354 0.000000 4.839102 8.861854 2.540654 4.367892 4.112335 6.231941 3.434764 2.722909 3.661044 4.837431 2.141192 5.445441 5.845304 3.369129 1.081491 6.820136 7.144814 5.665949 3.859849 2.140491 7.535615 3.381431 5.355552 3.526652 3.003854 4.538171 5.064252 5.799413 0.000000 7.461207 2.590042 4.949362 5.216588 5.731498 5.047343 4.659380 5.577443 5.528269 3.396070 7.033540 2.152927 3.859675 7.863337 7.797773 1.081799 3.395230 4.771976 9.220603 9.162993 2.143189 9.800665 5.593061 5.433512 6.503698 5.815169 2.465435 4.942619 7.459242 0.000000 5.310084 2.591902 5.780036 5.668103 6.868830 6.355749 4.641971 5.380518 5.206693 3.398793 6.475995 3.864229 2.152021 6.525210 7.725613 3.395605 1.081705 5.312502 7.775778 8.812657 2.145719 8.835117 7.159537 5.109151 6.174961 4.699193 4.946047 2.466744 7.977768 4.282492 0.000000 6.164878 5.079302 4.566421 2.122907 3.208757 2.134779 3.508103 4.954792 2.828478 3.170247 5.762576 3.484451 3.379786 6.321049 6.392851 3.960295 3.869464 1.078466 7.361620 7.420173 4.114710 7.857032 3.119916 5.563743 3.752614 2.619689 3.904362 3.738659 6.316852 4.639821 4.505507 0.000000 2.837418 10.081040 5.836391 6.858434 7.436926 9.011543 5.531367 4.636970 5.483538 6.590827 3.402064 7.867822 6.561279 2.144853 3.859548 8.937181 7.801421 7.913958 1.081215 3.387114 8.881499 2.149091 8.681004 4.912711 4.901199 5.349026 8.166735 5.738714 4.941031 9.923859 8.049372 7.963584 0.000000 5.571519 11.021635 4.894272 6.130344 5.875836 8.053211 5.473762 4.650096 5.313929 6.943166 3.389624 7.754653 7.714465 3.836563 2.140180 9.118987 9.083255 7.459745 3.384676 1.081310 9.684493 2.144860 7.132682 5.370367 4.344654 5.925891 7.470969 7.389130 2.460061 9.834352 9.774179 8.066811 4.282488 0.000000 4.833453 11.539760 6.150422 7.188655 7.338002 9.284651 6.279874 5.358323 6.054396 7.636725 3.873705 8.739263 8.002622 3.368186 3.385692 9.998367 9.355027 8.429294 2.137716 2.147509 10.245157 1.081400 8.623590 5.892818 5.142547 6.261630 8.744115 7.370168 4.277139 10.875897 9.808585 8.773426 2.468930 2.477849 0.000000 8.479881 7.984093 5.000244 3.095232 2.082988 2.134215 5.069299 6.151518 4.430192 5.471560 6.697192 5.185172 6.529307 7.789569 6.481960 6.041002 7.236156 3.103837 8.586342 7.407066 6.997235 8.409299 1.078455 7.003425 4.641240 5.141073 4.603054 7.021988 5.819198 6.194572 8.154764 4.132446 9.494510 7.526892 9.217408 0.000000 C17H13ClFN3O 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 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3524317 0.1739174 0.1304137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.372304 0.000000 4.427531 6.406172 0.000000 5.479192 6.203851 3.239858 0.000000 6.507967 6.829344 3.372744 1.362111 0.000000 7.410770 6.045036 5.069559 2.192740 2.262048 0.000000 3.702006 5.619810 1.443794 2.462676 3.159736 4.355872 0.000000 3.029783 6.513320 1.438488 3.789226 4.334884 5.795221 1.479587 0.000000 4.091940 6.388288 2.504122 1.456891 2.462563 3.606396 1.520656 2.585782 0.000000 4.276648 4.121710 2.495728 2.952383 3.709664 4.216274 1.498795 2.578734 2.551593 0.000000 2.738242 7.890400 2.507636 4.404274 4.944853 6.571662 2.614002 1.491545 3.036605 3.918053 0.000000 5.541038 3.628021 2.899794 3.572721 3.914044 4.328503 2.516341 3.457444 3.584494 1.395273 4.904696 0.000000 4.034600 3.626055 3.745679 3.591987 4.636540 4.614261 2.503617 3.414126 3.155311 1.398790 4.554754 2.415985 0.000000 1.769577 8.315984 3.772198 5.167284 5.940629 7.310870 3.491443 2.508751 3.714289 4.596138 1.397365 5.766626 4.845024 0.000000 4.028015 8.974091 2.917408 4.807046 5.025857 6.955821 3.469698 2.521033 3.633703 4.903284 1.397224 5.711258 5.729772 2.395062 0.000000 6.412991 2.363632 4.282130 4.584250 4.959847 4.822667 3.798731 4.714683 4.758187 2.422195 6.173223 1.394600 2.796083 6.907279 7.064094 0.000000 5.154694 2.364134 4.897244 4.599487 5.551952 5.084069 3.788855 4.680596 4.440603 2.423519 5.894622 2.797282 1.392170 6.150519 7.076925 2.433756 0.000000 6.141975 5.694897 4.360549 1.343394 2.210241 1.327283 3.385542 4.819130 2.518790 3.335809 5.537705 3.839314 3.585609 6.140193 6.080075 4.487327 4.271772 0.000000 2.725292 9.673137 4.932374 6.134025 6.848089 8.288212 4.756361 3.799003 4.723414 5.940583 2.438561 7.115879 6.157294 1.389964 2.791057 8.280734 7.464374 7.130794 0.000000 4.536323 10.248850 4.302961 5.828078 6.061568 7.972618 4.735902 3.800693 4.655170 6.180685 2.426411 7.068807 6.878893 2.766874 1.392850 8.412023 8.249555 7.076663 2.416131 0.000000 6.215955 1.365829 5.073307 4.985983 5.655248 5.153881 4.254067 5.177265 5.067699 2.755880 6.553635 2.383459 2.382556 7.033899 7.619019 1.383682 1.385739 4.648733 8.396084 8.895285 0.000000 4.022601 10.561775 5.139513 6.420328 6.895833 8.585580 5.264505 4.298549 5.120569 6.619610 2.807158 7.679029 7.061011 2.398461 2.414218 8.949167 8.418432 7.550891 1.394091 1.394206 9.238122 0.000000 7.529119 6.698293 4.506603 2.093923 1.321699 1.362047 4.169358 5.479158 3.493813 4.334101 6.198180 4.310789 5.094914 7.134498 6.343944 5.055875 5.744657 2.099263 8.068041 7.370102 5.697492 8.169044 0.000000 2.980483 6.194676 2.123943 4.639863 5.209885 6.501720 2.184598 1.087751 3.505328 2.719831 2.187511 3.451964 3.400609 2.880054 3.282448 4.534894 4.493197 5.530320 4.201592 4.484004 4.933933 4.851739 6.265902 0.000000 4.256173 7.437435 2.629648 2.077686 2.669728 4.234676 2.162048 2.719315 1.087840 3.479496 2.677048 4.433914 4.167929 3.432946 2.907121 5.697667 5.490523 3.293721 4.214979 3.788716 6.102007 4.359757 3.869438 3.777869 0.000000 3.646814 6.365301 3.379666 2.065563 3.316913 3.927053 2.144601 3.059951 1.090317 2.853127 3.347896 4.088883 2.946990 3.610694 4.153766 5.087216 4.216674 2.653785 4.565578 5.005489 5.101617 5.181656 4.145461 3.842677 1.771698 0.000000 6.040337 4.506300 2.563217 3.700417 3.673609 4.490032 2.722745 3.505645 3.790324 2.149642 4.909079 1.082609 3.397028 5.971697 5.480444 2.147601 3.879887 4.190406 7.269115 6.865626 3.367947 7.650314 4.144794 3.592897 4.446726 4.525828 0.000000 3.297645 4.503182 4.071780 3.734367 4.947872 4.969813 2.704649 3.432588 3.039537 2.156162 4.271174 3.399087 1.083838 4.278939 5.517373 3.879914 2.143748 3.770003 5.501000 6.516398 3.367059 6.509501 5.503401 3.508110 3.965305 2.493354 4.293662 0.000000 4.877263 8.916749 2.554097 4.645470 4.580162 6.676226 3.472782 2.715691 3.714083 4.876541 2.139452 5.451919 5.911361 3.374556 1.082962 6.835896 7.208231 5.971670 3.873985 2.154837 7.568104 3.398729 5.890323 3.501033 2.996727 4.469426 5.029496 5.882388 0.000000 7.419833 2.594673 4.939932 5.336171 5.492490 5.317602 4.682259 5.540636 5.646880 3.412534 7.018196 2.168415 3.878727 7.841651 7.810646 1.082887 3.405994 5.216165 9.213047 9.185701 2.143498 9.813380 5.453028 5.329826 6.534200 6.069063 2.498824 4.962526 7.470529 0.000000 5.423749 2.594738 5.860240 5.361566 6.415092 5.733590 4.668525 5.488917 5.173003 3.414364 6.582600 3.879840 2.166566 6.639815 7.830931 3.405623 1.082796 4.890346 7.889514 8.922459 2.145330 8.948255 6.547397 5.265820 6.215532 4.753014 4.962440 2.493521 8.063151 4.284320 0.000000 5.845701 5.391191 4.867788 2.129563 3.236531 2.154386 3.660110 5.046151 2.840258 3.415125 5.740951 4.114461 3.225974 6.119861 6.467487 4.584919 3.803003 1.078272 7.111450 7.413460 4.420141 7.702637 3.156730 5.657244 3.719481 2.552945 4.696816 3.235671 6.519518 5.416502 4.221594 0.000000 2.851073 10.126326 5.880349 6.878694 7.704632 8.976435 5.550839 4.656742 5.470608 6.610070 3.413766 7.851713 6.625367 2.148295 3.873646 8.932839 7.865925 7.762090 1.082675 3.402710 8.903862 2.160009 8.875225 4.943085 5.049389 5.129191 8.107516 5.849271 4.956532 9.905169 8.157850 7.613432 0.000000 5.619827 11.099364 4.932288 6.398662 6.436866 8.463925 5.529558 4.667282 5.375588 7.001217 3.404069 7.786432 7.796893 3.850383 2.147776 9.159487 9.166157 7.684564 3.398760 1.083518 9.739106 2.153288 7.731063 5.373736 4.416831 5.823297 7.466026 7.487831 2.480340 9.870939 9.881901 8.120763 4.301074 0.000000 4.870293 11.608967 6.197750 7.339445 7.791475 9.472121 6.323885 5.382099 6.082652 7.682256 3.890747 8.755596 8.080207 3.379734 3.399057 10.025080 9.434072 8.450059 2.145049 2.156492 10.290913 1.083599 9.049970 5.915163 5.272662 6.090393 8.720380 7.475050 4.299107 10.894014 9.921189 8.585760 2.482134 2.488482 0.000000 8.522708 7.323476 5.186138 3.134241 2.100181 2.153040 5.063079 6.299861 4.481422 5.214485 7.016526 4.981683 6.054636 8.037106 7.022672 5.648209 6.621402 3.140870 8.940739 8.031355 6.411552 8.933123 1.078756 7.072349 4.745100 5.195220 4.650840 6.532531 6.444243 5.866033 7.447985 4.169857 9.790403 8.280730 9.790271 0.000000 C17H13ClFN3O 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 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3643335 0.1654025 0.1315109 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= 609 608 609 609 609 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1991.4021995335 36 36 36 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 -0.0400814161 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1992.7590763627 36 36 36 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 -0.0403434928 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1993.4748874822 36 36 36 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 -0.0403995701 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1994.4013073910 36 36 36 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 -0.0404461070 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1997.4419113059 36 36 36 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 -0.0406168852 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1996.9767592084 36 36 36 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 -0.0405604902 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1995.2541171834 36 36 36 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 -0.0403753564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1995.6909450308 36 36 36 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 -0.0403825053 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1996.3899721606 36 36 36 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 -0.0404133375 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1996.2921175077 36 36 36 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 -0.0404059153 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1996.7871603457 36 36 36 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 -0.0404237874 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1996.8267729655 36 36 36 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 -0.0404226536 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1996.4094025934 36 36 36 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 -0.0403750519 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1994.5241384088 36 36 36 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 -0.0401408124 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1995.9855723221 36 36 36 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 -0.0403260926 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1996.0710726290 36 36 36 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 -0.0403349878 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1995.9271981149 36 36 36 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 -0.0403172221 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1995.8989665876 36 36 36 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 -0.0403138873 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1995.8964790185 36 36 36 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 -0.0403144049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 592 RedAO= T EigKep= 1.13D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.82D-07 NBFU= 590 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= 608 607 607 608 608 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1454.99556998474 -1455.18777218141 -0.192202196661 -1455.41527057596 -0.227498394554 -1455.43964615413 -0.024375578169 -1455.44809457878 -0.008448424655 -1455.44849370980 -0.000399131015 -1455.44853278154 -0.000039071745 -1455.44853642680 -0.000003645258 -1455.44853660322 -0.000000176416 -1455.44853664616 -0.000000042947 -1455.44853664823 -0.000000002061 -1455.44853664858 -0.000000000352 -1455.44853664834 0.000000000236 -1455.44853664829 0.000000000050 -1455.44853664849 -0.000000000201 -1455.44853665 15 1.451041120871e+03 -7.432592707996e+03 2.517146618935e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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. -2.00297611e+00 -1.13396282e+00 -9.10723266e-01 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 17 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011512883 -0.000086423 0.009959166 0.016438440 -0.002061382 0.000541356 -0.004520378 0.004507659 -0.023712530 0.001610296 0.002035742 0.012226878 -0.014984642 0.008332083 -0.008230352 0.007757515 -0.011160253 -0.007765267 0.007393876 -0.008108856 0.008650730 -0.002370279 0.007883373 0.010644356 -0.005108960 0.000729652 0.008194648 -0.000152135 0.000343120 0.000248101 0.001636132 0.001797364 -0.001547742 -0.002051919 0.000775594 -0.004507239 -0.002311645 0.000095031 0.004873150 -0.005446302 0.000321329 -0.002979179 -0.001233843 0.000086680 -0.004866386 0.003070144 0.000157857 -0.004611402 0.002270285 -0.000698636 0.004560627 0.010157856 -0.002187732 0.013602994 -0.001779471 0.000427625 0.004750204 -0.003801023 -0.000000181 -0.003066445 -0.011230506 0.001241164 -0.000545520 -0.004526921 0.000275670 0.002193404 -0.003070893 -0.006117645 -0.017591508 -0.000090557 -0.000791994 -0.000287136 0.000155018 0.001407085 -0.001284898 0.001705216 0.000208603 0.000339693 -0.001725484 0.000165885 -0.000199398 -0.001166988 -0.000179591 0.000204867 0.001559479 -0.000321269 -0.000837252 0.001519689 -0.000218844 -0.000129508 0.001521104 -0.000133145 0.000243348 -0.000256221 0.001176930 0.000540630 0.000544268 0.000038985 0.001230985 -0.001342732 0.000027802 -0.000985005 -0.001458563 0.000146188 0.000758575 -0.000222737 -0.000115472 -0.000616944 0.023712530 0.005617609 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1455.45300284086 -1455.45300463360 -0.000001792738 -1455.45300463260 0.000000000995 -1455.45300465678 -0.000000024173 -1455.45300465757 -0.000000000793 -1455.45300465744 0.000000000132 -1455.45300465776 -0.000000000324 -1455.45300465775 0.000000000013 -1455.45300466 8 1.450328106753e+03 -7.405973473201e+03 2.504328681275e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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) PT225641.900S Sat Jul 10 16:46:08 2021 -2.43897708e+00 -8.39679670e-01 -9.11557976e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1455.4530047 6.233E-9 1.954E-6 4.1113931,-8.1700575,4.0586644,-0.0479797,-2.9400793,-7.9960417 C01 [X(C17H13Cl1F1N3O1)] -1.6354962 0.8447394 2.0239013 0.000002317 0.000001571 -0.000000662 0.000004076 0.000001401 -0.000001945 -0.000001293 -0.000005462 -0.000005173 -0.000001468 -0.000001126 0.000000710 0.000001569 -0.000003456 0.000003554 -0.000000040 -0.000001026 0.000001758 0.000000499 0.000006153 -0.000001247 0.000001794 0.000003437 0.000001230 0.000000831 -0.000002937 0.000000016 -0.000000348 -0.000001586 -0.000000282 0.000000323 -0.000002652 0.000003316 -0.000000775 0.000000911 -0.000000800 -0.000000207 0.000002063 -0.000001218 -0.000002543 0.000002053 -0.000003839 -0.000001366 -0.000000950 -0.000001076 0.000000233 -0.000001059 -0.000002157 0.000002804 0.000002386 -0.000000802 0.000000293 0.000000321 -0.000000326 0.000000941 0.000000575 0.000000704 -0.000000077 -0.000000112 -0.000000047 -0.000005728 0.000001774 -0.000000878 -0.000000327 -0.000000330 0.000000350 -0.000000079 -0.000001400 0.000005965 -0.000000173 -0.000000633 -0.000000845 0.000000280 -0.000000907 0.000001070 0.000000102 0.000001688 0.000002000 -0.000001106 -0.000001072 -0.000001155 0.000000801 0.000002261 -0.000000272 -0.000001590 -0.000001747 0.000000177 -0.000000941 -0.000000201 -0.000001711 0.000000716 0.000002879 -0.000001133 0.000001017 0.000000265 0.000001917 0.000000589 0.000001832 -0.000000448 -0.000000872 -0.000001809 0.000000452 0.000000098 -0.000000041 0.000000241 -0.000000350 -0.000003065 0.000002555 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RS CONF15 water EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization epoxiconazole_RS CONF15 water 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 25 26 27 28 29 30 31 32 33 34 35 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/water/CONF15/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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7696 1.3658 1.4438 1.4385 1.3621 1.4569 1.3434 1.3217 1.3273 1.362 1.4796 1.5207 1.4988 1.4915 1.0878 1.0878 1.0903 1.3953 1.3988 1.3974 1.3972 1.3946 1.0826 1.3922 1.0838 1.39 1.3929 1.083 1.3837 1.0829 1.3857 1.0828 1.0783 1.3941 1.0827 1.3942 1.0835 1.0836 1.0788 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 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.7136 109.5578 128.1329 102.5484 102.6215 115.2589 116.0074 119.0452 119.9509 115.3531 117.6937 113.7163 123.236 115.7832 115.1161 111.5824 108.5969 107.4982 110.8705 109.3393 108.8575 120.7554 119.5057 119.6935 120.5134 121.514 117.9707 120.5025 119.8161 119.6813 120.5338 120.0361 119.43 119.2164 118.7194 122.0599 120.8378 118.6767 120.4853 118.1603 121.6407 120.1987 118.1139 121.682 120.2041 110.3772 122.7596 126.8604 118.9706 120.1344 120.8942 120.0458 119.7749 120.1793 118.5543 118.4508 122.9949 120.1147 119.4088 120.4763 114.8805 121.7409 123.3774 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 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-0.0492 -0.3225 179.7106 179.6416 -0.3252 -179.1946 0.4817 0.0362 179.7124 -0.1446 179.8759 179.6895 -0.2901 179.925 -0.0416 0.1181 -179.8485 -179.8146 0.152 0.1527 -179.8806 0.1055 179.9754 -179.5682 0.3017 -0.0522 -179.9207 179.9272 0.0588 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|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. 0.00170 0.00258 0.00457 0.00513 0.00697 0.01516 0.01545 0.01723 0.01739 0.01750 0.01769 0.01991 0.02067 0.02206 0.02367 0.02375 0.02468 0.02486 0.02582 0.02716 0.02727 0.02824 0.02994 0.03040 0.03115 0.03281 0.03697 0.04108 0.04299 0.05191 0.05762 0.07258 0.08351 0.09205 0.10374 0.10640 0.10787 0.10858 0.11165 0.11479 0.11789 0.11981 0.12101 0.12191 0.12370 0.12500 0.12754 0.13746 0.15051 0.17389 0.17422 0.17955 0.18732 0.19202 0.19250 0.19324 0.19871 0.21075 0.21671 0.21925 0.22515 0.22774 0.23430 0.24663 0.25200 0.27191 0.28519 0.29862 0.30593 0.30828 0.31825 0.33553 0.34204 0.34701 0.34977 0.35262 0.35723 0.35802 0.35850 0.35990 0.36130 0.36152 0.36306 0.36460 0.36702 0.36875 0.37290 0.37529 0.39814 0.41136 0.41531 0.41747 0.42568 0.43319 0.46216 0.46834 0.46856 0.47081 0.48502 0.50338 0.51255 0.54750 Angle between quadratic step and forces= 71.90 degrees. 1 2 0.00015395 0.00000001 0.00000001 0.00000000 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.34401 2.58104 2.72838 2.71835 2.57402 2.75312 2.53865 2.49765 2.50820 2.57390 2.79601 2.87362 2.83231 2.81861 2.05555 2.05572 2.06040 2.63668 2.64333 2.64064 2.64037 2.63541 2.04583 2.63082 2.04816 2.62665 2.63211 2.04650 2.61478 2.04636 2.61867 2.04619 2.03764 2.63445 2.04596 2.63467 2.04755 2.04771 2.03855 2.12430 1.91214 2.23634 1.78981 1.79108 2.01165 2.02471 2.07773 2.09354 2.01329 2.05414 1.98472 2.15087 2.02080 2.00916 1.94748 1.89537 1.87620 1.93505 1.90833 1.89992 2.10758 2.08577 2.08905 2.10336 2.12082 2.05898 2.10317 2.09119 2.08883 2.10371 2.09503 2.08445 2.08072 2.07204 2.13035 2.10902 2.07130 2.10287 2.06229 2.12303 2.09786 2.06148 2.12375 2.09796 1.92645 2.14256 2.21413 2.07643 2.09674 2.11000 2.09519 2.09047 2.09752 2.06916 2.06736 2.14667 2.09640 2.08408 2.10271 2.00504 2.12478 2.15334 3.01812 0.01920 -1.31676 0.82130 2.87420 1.65366 -2.49147 -0.43857 -0.02241 3.12910 -3.00961 0.14190 -0.01035 3.12465 0.01485 -3.13717 -0.00243 -3.13731 0.02244 2.66932 -2.63545 0.01144 1.51802 -0.59712 -2.69199 2.68756 0.57242 -1.52245 -0.91622 -3.03135 1.15696 -0.44487 2.73959 -1.62428 1.56018 1.98398 -1.11475 2.83479 -0.31571 1.61690 -1.53360 -1.03297 2.09972 -3.10340 0.03739 -0.00475 3.13604 3.10593 -0.03503 0.00674 -3.13422 -0.02602 3.12906 3.12417 -0.00394 -3.12805 0.01639 0.00485 -3.13389 0.00176 3.13993 -3.13903 -0.00086 -0.00563 3.13654 3.13534 -0.00568 -3.12754 0.00841 0.00063 3.13657 -0.00252 3.13943 3.13617 -0.00506 3.14028 -0.00073 0.00206 -3.13895 -3.13836 0.00265 0.00267 -3.13951 0.00184 3.14116 -3.13406 0.00527 -0.00091 -3.14021 3.14032 0.00103 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -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 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00000 -0.00010 -0.00011 -0.00011 -0.00005 -0.00006 -0.00006 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00003 0.00003 -0.00000 -0.00019 -0.00020 -0.00017 -0.00017 -0.00017 -0.00017 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -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 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00000 -0.00010 -0.00011 -0.00011 -0.00005 -0.00006 -0.00006 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00003 0.00003 -0.00000 -0.00019 -0.00020 -0.00017 -0.00017 -0.00017 -0.00017 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 3.34402 2.58106 2.72837 2.71837 2.57401 2.75312 2.53865 2.49765 2.50820 2.57389 2.79601 2.87364 2.83231 2.81862 2.05555 2.05572 2.06040 2.63668 2.64333 2.64063 2.64037 2.63541 2.04583 2.63082 2.04816 2.62665 2.63210 2.04650 2.61478 2.04636 2.61866 2.04619 2.03764 2.63445 2.04596 2.63467 2.04755 2.04771 2.03855 2.12430 1.91214 2.23635 1.78981 1.79108 2.01164 2.02472 2.07771 2.09354 2.01330 2.05413 1.98474 2.15085 2.02080 2.00917 1.94750 1.89536 1.87621 1.93504 1.90833 1.89992 2.10758 2.08577 2.08905 2.10337 2.12081 2.05897 2.10317 2.09119 2.08883 2.10371 2.09503 2.08444 2.08071 2.07204 2.13035 2.10902 2.07130 2.10286 2.06228 2.12303 2.09786 2.06147 2.12375 2.09796 1.92645 2.14256 2.21413 2.07643 2.09674 2.11000 2.09519 2.09047 2.09752 2.06916 2.06736 2.14667 2.09640 2.08408 2.10271 2.00505 2.12478 2.15334 3.01816 0.01920 -1.31686 0.82119 2.87409 1.65361 -2.49153 -0.43863 -0.02241 3.12911 -3.00965 0.14186 -0.01035 3.12465 0.01484 -3.13718 -0.00243 -3.13731 0.02241 2.66930 -2.63545 0.01144 1.51801 -0.59712 -2.69197 2.68756 0.57243 -1.52242 -0.91624 -3.03137 1.15696 -0.44485 2.73958 -1.62428 1.56015 1.98401 -1.11475 2.83460 -0.31591 1.61673 -1.53378 -1.03314 2.09954 -3.10341 0.03737 -0.00473 3.13605 3.10595 -0.03501 0.00673 -3.13423 -0.02602 3.12907 3.12418 -0.00392 -3.12805 0.01639 0.00485 -3.13390 0.00174 3.13993 -3.13904 -0.00086 -0.00563 3.13654 3.13534 -0.00567 -3.12754 0.00840 0.00061 3.13656 -0.00253 3.13943 3.13616 -0.00507 3.14030 -0.00072 0.00206 -3.13896 -3.13836 0.00266 0.00266 -3.13951 0.00184 3.14116 -3.13406 0.00526 -0.00090 -3.14020 3.14033 0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000827 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.027180e-09 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7696 1.3658 1.4438 1.4385 1.3621 1.4569 1.3434 1.3217 1.3273 1.362 1.4796 1.5207 1.4988 1.4915 1.0878 1.0878 1.0903 1.3953 1.3988 1.3974 1.3972 1.3946 1.0826 1.3922 1.0838 1.39 1.3929 1.083 1.3837 1.0829 1.3857 1.0828 1.0783 1.3941 1.0827 1.3942 1.0835 1.0836 1.0788 -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 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.7136 109.5578 128.1329 102.5484 102.6215 115.2589 116.0074 119.0452 119.9509 115.3531 117.6937 113.7163 123.236 115.7832 115.1161 111.5824 108.5969 107.4982 110.8705 109.3393 108.8575 120.7554 119.5057 119.6935 120.5134 121.514 117.9707 120.5025 119.8161 119.6813 120.5338 120.0361 119.43 119.2164 118.7194 122.0599 120.8378 118.6767 120.4853 118.1603 121.6407 120.1987 118.1139 121.682 120.2041 110.3772 122.7596 126.8604 118.9706 120.1344 120.8942 120.0458 119.7749 120.1793 118.5543 118.4508 122.9949 120.1147 119.4088 120.4763 114.8805 121.7409 123.3774 -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|-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 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 172.9256 1.1002 -75.4448 47.0569 164.6796 94.7476 -142.7506 -25.128 -1.2839 179.2841 -172.4379 8.1301 -0.5931 179.0292 0.8506 -179.7464 -0.1394 -179.7547 1.2854 152.9409 -151.0003 0.6552 86.976 -34.2125 -154.2397 153.9857 32.7972 -87.2299 -52.4953 -173.6838 66.289 -25.489 156.9671 -93.0641 89.3919 113.6736 -63.8703 162.4214 -18.0889 92.6413 -87.8689 -59.1848 120.305 -177.8115 2.1422 -0.2722 179.6816 177.9566 -2.0074 0.3862 -179.5777 -1.4911 179.2819 179.0015 -0.2256 -179.2242 0.9388 0.278 -179.5589 0.1006 179.9046 -179.8532 -0.0492 -0.3225 179.7106 179.6416 -0.3252 -179.1946 0.4817 0.0362 179.7124 -0.1446 179.8759 179.6895 -0.2901 179.925 -0.0416 0.1181 -179.8485 -179.8146 0.152 0.1527 -179.8806 0.1055 179.9754 -179.5682 0.3017 -0.0522 -179.9207 179.9272 -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|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1995.8964790185 36 36 36 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 -0.0403144049 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.372304 0.000000 4.427531 6.406172 0.000000 5.479192 6.203851 3.239858 0.000000 6.507967 6.829344 3.372744 1.362111 0.000000 7.410770 6.045036 5.069559 2.192740 2.262048 0.000000 3.702006 5.619810 1.443794 2.462676 3.159736 4.355872 0.000000 3.029783 6.513320 1.438488 3.789226 4.334884 5.795221 1.479587 0.000000 4.091940 6.388288 2.504122 1.456891 2.462563 3.606396 1.520656 2.585782 0.000000 4.276648 4.121710 2.495728 2.952383 3.709664 4.216274 1.498795 2.578734 2.551593 0.000000 2.738242 7.890400 2.507636 4.404274 4.944853 6.571662 2.614002 1.491545 3.036605 3.918053 0.000000 5.541038 3.628021 2.899794 3.572721 3.914044 4.328503 2.516341 3.457444 3.584494 1.395273 4.904696 0.000000 4.034600 3.626055 3.745679 3.591987 4.636540 4.614261 2.503617 3.414126 3.155311 1.398790 4.554754 2.415985 0.000000 1.769577 8.315984 3.772198 5.167284 5.940629 7.310870 3.491443 2.508751 3.714289 4.596138 1.397365 5.766626 4.845024 0.000000 4.028015 8.974091 2.917408 4.807046 5.025857 6.955821 3.469698 2.521033 3.633703 4.903284 1.397224 5.711258 5.729772 2.395062 0.000000 6.412991 2.363632 4.282130 4.584250 4.959847 4.822667 3.798731 4.714683 4.758187 2.422195 6.173223 1.394600 2.796083 6.907279 7.064094 0.000000 5.154694 2.364134 4.897244 4.599487 5.551952 5.084069 3.788855 4.680596 4.440603 2.423519 5.894622 2.797282 1.392170 6.150519 7.076925 2.433756 0.000000 6.141975 5.694897 4.360549 1.343394 2.210241 1.327283 3.385542 4.819130 2.518790 3.335809 5.537705 3.839314 3.585609 6.140193 6.080075 4.487327 4.271772 0.000000 2.725292 9.673137 4.932374 6.134025 6.848089 8.288212 4.756361 3.799003 4.723414 5.940583 2.438561 7.115879 6.157294 1.389964 2.791057 8.280734 7.464374 7.130794 0.000000 4.536323 10.248850 4.302961 5.828078 6.061568 7.972618 4.735902 3.800693 4.655170 6.180685 2.426411 7.068807 6.878893 2.766874 1.392850 8.412023 8.249555 7.076663 2.416131 0.000000 6.215955 1.365829 5.073307 4.985983 5.655248 5.153881 4.254067 5.177265 5.067699 2.755880 6.553635 2.383459 2.382556 7.033899 7.619019 1.383682 1.385739 4.648733 8.396084 8.895285 0.000000 4.022601 10.561775 5.139513 6.420328 6.895833 8.585580 5.264505 4.298549 5.120569 6.619610 2.807158 7.679029 7.061011 2.398461 2.414218 8.949167 8.418432 7.550891 1.394091 1.394206 9.238122 0.000000 7.529119 6.698293 4.506603 2.093923 1.321699 1.362047 4.169358 5.479158 3.493813 4.334101 6.198180 4.310789 5.094914 7.134498 6.343944 5.055875 5.744657 2.099263 8.068041 7.370102 5.697492 8.169044 0.000000 2.980483 6.194676 2.123943 4.639863 5.209885 6.501720 2.184598 1.087751 3.505328 2.719831 2.187511 3.451964 3.400609 2.880054 3.282448 4.534894 4.493197 5.530320 4.201592 4.484004 4.933933 4.851739 6.265902 0.000000 4.256173 7.437435 2.629648 2.077686 2.669728 4.234676 2.162048 2.719315 1.087840 3.479496 2.677048 4.433914 4.167929 3.432946 2.907121 5.697667 5.490523 3.293721 4.214979 3.788716 6.102007 4.359757 3.869438 3.777869 0.000000 3.646814 6.365301 3.379666 2.065563 3.316913 3.927053 2.144601 3.059951 1.090317 2.853127 3.347896 4.088883 2.946990 3.610694 4.153766 5.087216 4.216674 2.653785 4.565578 5.005489 5.101617 5.181656 4.145461 3.842677 1.771698 0.000000 6.040337 4.506300 2.563217 3.700417 3.673609 4.490032 2.722745 3.505645 3.790324 2.149642 4.909079 1.082609 3.397028 5.971697 5.480444 2.147601 3.879887 4.190406 7.269115 6.865626 3.367947 7.650314 4.144794 3.592897 4.446726 4.525828 0.000000 3.297645 4.503182 4.071780 3.734367 4.947872 4.969813 2.704649 3.432588 3.039537 2.156162 4.271174 3.399087 1.083838 4.278939 5.517373 3.879914 2.143748 3.770003 5.501000 6.516398 3.367059 6.509501 5.503401 3.508110 3.965305 2.493354 4.293662 0.000000 4.877263 8.916749 2.554097 4.645470 4.580162 6.676226 3.472782 2.715691 3.714083 4.876541 2.139452 5.451919 5.911361 3.374556 1.082962 6.835896 7.208231 5.971670 3.873985 2.154837 7.568104 3.398729 5.890323 3.501033 2.996727 4.469426 5.029496 5.882388 0.000000 7.419833 2.594673 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8.903862 2.160009 8.875225 4.943085 5.049389 5.129191 8.107516 5.849271 4.956532 9.905169 8.157850 7.613432 0.000000 5.619827 11.099364 4.932288 6.398662 6.436866 8.463925 5.529558 4.667282 5.375588 7.001217 3.404069 7.786432 7.796893 3.850383 2.147776 9.159487 9.166157 7.684564 3.398760 1.083518 9.739106 2.153288 7.731063 5.373736 4.416831 5.823297 7.466026 7.487831 2.480340 9.870939 9.881901 8.120763 4.301074 0.000000 4.870293 11.608967 6.197750 7.339445 7.791475 9.472121 6.323885 5.382099 6.082652 7.682256 3.890747 8.755596 8.080207 3.379734 3.399057 10.025080 9.434072 8.450059 2.145049 2.156492 10.290913 1.083599 9.049970 5.915163 5.272662 6.090393 8.720380 7.475050 4.299107 10.894014 9.921189 8.585760 2.482134 2.488482 0.000000 8.522708 7.323476 5.186138 3.134241 2.100181 2.153040 5.063079 6.299861 4.481422 5.214485 7.016526 4.981683 6.054636 8.037106 7.022672 5.648209 6.621402 3.140870 8.940739 8.031355 6.411552 8.933123 1.078756 7.072349 4.745100 5.195220 4.650840 6.532531 6.444243 5.866033 7.447985 4.169857 9.790403 8.280730 9.790271 0.000000 C17H13ClFN3O 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 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3643335 0.1654025 0.1315109 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= 592 RedAO= T EigKep= 1.13D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.82D-07 NBFU= 590 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= 608 607 607 608 608 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45300465779 -1455.45300465781 -0.000000000016 -1455.45300466 2 1.450328107519e+03 -7.405973471891e+03 2.504328679199e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.29D-14 1.00D-09 XBig12= 2.84D+02 6.27D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.29D-14 1.00D-09 XBig12= 5.80D+01 1.35D+00. 108 vectors produced by pass 2 Test12= 4.29D-14 1.00D-09 XBig12= 4.10D-01 6.18D-02. 108 vectors produced by pass 3 Test12= 4.29D-14 1.00D-09 XBig12= 2.01D-03 3.18D-03. 108 vectors produced by pass 4 Test12= 4.29D-14 1.00D-09 XBig12= 5.26D-06 1.50D-04. 107 vectors produced by pass 5 Test12= 4.29D-14 1.00D-09 XBig12= 1.06D-08 5.25D-06. 50 vectors produced by pass 6 Test12= 4.29D-14 1.00D-09 XBig12= 1.70D-11 2.95D-07. 3 vectors produced by pass 7 Test12= 4.29D-14 1.00D-09 XBig12= 2.50D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 700 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.026 -26.218 302.849 8.813 63.066 291.198 398.852 -30.712 326.041 10.525 77.384 323.054 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118975S Sat Jul 10 18:50:22 2021 -2.43897681e+00 -8.39679794e-01 -9.11558005e-01 3.81026325e+02 -2.62179214e+01 3.02849457e+02 8.81258586e+00 6.30662233e+01 2.91198157e+02 -11.6091 -0.0017 -0.0013 0.0008 4.1779 11.7746 24.5864 28.6700 32.3794 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3827 27.9032 32.2375 46.1910 53.1696 58.8847 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-0.000001072 -0.000001153 0.000000801 0.000002261 -0.000000272 -0.000001591 -0.000001747 0.000000181 -0.000000941 -0.000000201 -0.000001712 0.000000715 0.000002879 -0.000001133 0.000001016 0.000000266 0.000001914 0.000000588 0.000001832 -0.000000447 -0.000000874 -0.000001809 0.000000453 0.000000094 -0.000000041 0.000000243 -0.000000350 -0.000003065 0.000002556 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/water/CONF15 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction epoxiconazole_RS CONF15 water 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 25 26 27 28 29 30 31 32 33 34 35 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 615 A 592 A 592 949 615 85 85 1995.8964790185 36 36 36 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 -0.0403144049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.372304 0.000000 4.427531 6.406172 0.000000 5.479192 6.203851 3.239858 0.000000 6.507967 6.829344 3.372744 1.362111 0.000000 7.410770 6.045036 5.069559 2.192740 2.262048 0.000000 3.702006 5.619810 1.443794 2.462676 3.159736 4.355872 0.000000 3.029783 6.513320 1.438488 3.789226 4.334884 5.795221 1.479587 0.000000 4.091940 6.388288 2.504122 1.456891 2.462563 3.606396 1.520656 2.585782 0.000000 4.276648 4.121710 2.495728 2.952383 3.709664 4.216274 1.498795 2.578734 2.551593 0.000000 2.738242 7.890400 2.507636 4.404274 4.944853 6.571662 2.614002 1.491545 3.036605 3.918053 0.000000 5.541038 3.628021 2.899794 3.572721 3.914044 4.328503 2.516341 3.457444 3.584494 1.395273 4.904696 0.000000 4.034600 3.626055 3.745679 3.591987 4.636540 4.614261 2.503617 3.414126 3.155311 1.398790 4.554754 2.415985 0.000000 1.769577 8.315984 3.772198 5.167284 5.940629 7.310870 3.491443 2.508751 3.714289 4.596138 1.397365 5.766626 4.845024 0.000000 4.028015 8.974091 2.917408 4.807046 5.025857 6.955821 3.469698 2.521033 3.633703 4.903284 1.397224 5.711258 5.729772 2.395062 0.000000 6.412991 2.363632 4.282130 4.584250 4.959847 4.822667 3.798731 4.714683 4.758187 2.422195 6.173223 1.394600 2.796083 6.907279 7.064094 0.000000 5.154694 2.364134 4.897244 4.599487 5.551952 5.084069 3.788855 4.680596 4.440603 2.423519 5.894622 2.797282 1.392170 6.150519 7.076925 2.433756 0.000000 6.141975 5.694897 4.360549 1.343394 2.210241 1.327283 3.385542 4.819130 2.518790 3.335809 5.537705 3.839314 3.585609 6.140193 6.080075 4.487327 4.271772 0.000000 2.725292 9.673137 4.932374 6.134025 6.848089 8.288212 4.756361 3.799003 4.723414 5.940583 2.438561 7.115879 6.157294 1.389964 2.791057 8.280734 7.464374 7.130794 0.000000 4.536323 10.248850 4.302961 5.828078 6.061568 7.972618 4.735902 3.800693 4.655170 6.180685 2.426411 7.068807 6.878893 2.766874 1.392850 8.412023 8.249555 7.076663 2.416131 0.000000 6.215955 1.365829 5.073307 4.985983 5.655248 5.153881 4.254067 5.177265 5.067699 2.755880 6.553635 2.383459 2.382556 7.033899 7.619019 1.383682 1.385739 4.648733 8.396084 8.895285 0.000000 4.022601 10.561775 5.139513 6.420328 6.895833 8.585580 5.264505 4.298549 5.120569 6.619610 2.807158 7.679029 7.061011 2.398461 2.414218 8.949167 8.418432 7.550891 1.394091 1.394206 9.238122 0.000000 7.529119 6.698293 4.506603 2.093923 1.321699 1.362047 4.169358 5.479158 3.493813 4.334101 6.198180 4.310789 5.094914 7.134498 6.343944 5.055875 5.744657 2.099263 8.068041 7.370102 5.697492 8.169044 0.000000 2.980483 6.194676 2.123943 4.639863 5.209885 6.501720 2.184598 1.087751 3.505328 2.719831 2.187511 3.451964 3.400609 2.880054 3.282448 4.534894 4.493197 5.530320 4.201592 4.484004 4.933933 4.851739 6.265902 0.000000 4.256173 7.437435 2.629648 2.077686 2.669728 4.234676 2.162048 2.719315 1.087840 3.479496 2.677048 4.433914 4.167929 3.432946 2.907121 5.697667 5.490523 3.293721 4.214979 3.788716 6.102007 4.359757 3.869438 3.777869 0.000000 3.646814 6.365301 3.379666 2.065563 3.316913 3.927053 2.144601 3.059951 1.090317 2.853127 3.347896 4.088883 2.946990 3.610694 4.153766 5.087216 4.216674 2.653785 4.565578 5.005489 5.101617 5.181656 4.145461 3.842677 1.771698 0.000000 6.040337 4.506300 2.563217 3.700417 3.673609 4.490032 2.722745 3.505645 3.790324 2.149642 4.909079 1.082609 3.397028 5.971697 5.480444 2.147601 3.879887 4.190406 7.269115 6.865626 3.367947 7.650314 4.144794 3.592897 4.446726 4.525828 0.000000 3.297645 4.503182 4.071780 3.734367 4.947872 4.969813 2.704649 3.432588 3.039537 2.156162 4.271174 3.399087 1.083838 4.278939 5.517373 3.879914 2.143748 3.770003 5.501000 6.516398 3.367059 6.509501 5.503401 3.508110 3.965305 2.493354 4.293662 0.000000 4.877263 8.916749 2.554097 4.645470 4.580162 6.676226 3.472782 2.715691 3.714083 4.876541 2.139452 5.451919 5.911361 3.374556 1.082962 6.835896 7.208231 5.971670 3.873985 2.154837 7.568104 3.398729 5.890323 3.501033 2.996727 4.469426 5.029496 5.882388 0.000000 7.419833 2.594673 4.939932 5.336171 5.492490 5.317602 4.682259 5.540636 5.646880 3.412534 7.018196 2.168415 3.878727 7.841651 7.810646 1.082887 3.405994 5.216165 9.213047 9.185701 2.143498 9.813380 5.453028 5.329826 6.534200 6.069063 2.498824 4.962526 7.470529 0.000000 5.423749 2.594738 5.860240 5.361566 6.415092 5.733590 4.668525 5.488917 5.173003 3.414364 6.582600 3.879840 2.166566 6.639815 7.830931 3.405623 1.082796 4.890346 7.889514 8.922459 2.145330 8.948255 6.547397 5.265820 6.215532 4.753014 4.962440 2.493521 8.063151 4.284320 0.000000 5.845701 5.391191 4.867788 2.129563 3.236531 2.154386 3.660110 5.046151 2.840258 3.415125 5.740951 4.114461 3.225974 6.119861 6.467487 4.584919 3.803003 1.078272 7.111450 7.413460 4.420141 7.702637 3.156730 5.657244 3.719481 2.552945 4.696816 3.235671 6.519518 5.416502 4.221594 0.000000 2.851073 10.126326 5.880349 6.878694 7.704632 8.976435 5.550839 4.656742 5.470608 6.610070 3.413766 7.851713 6.625367 2.148295 3.873646 8.932839 7.865925 7.762090 1.082675 3.402710 8.903862 2.160009 8.875225 4.943085 5.049389 5.129191 8.107516 5.849271 4.956532 9.905169 8.157850 7.613432 0.000000 5.619827 11.099364 4.932288 6.398662 6.436866 8.463925 5.529558 4.667282 5.375588 7.001217 3.404069 7.786432 7.796893 3.850383 2.147776 9.159487 9.166157 7.684564 3.398760 1.083518 9.739106 2.153288 7.731063 5.373736 4.416831 5.823297 7.466026 7.487831 2.480340 9.870939 9.881901 8.120763 4.301074 0.000000 4.870293 11.608967 6.197750 7.339445 7.791475 9.472121 6.323885 5.382099 6.082652 7.682256 3.890747 8.755596 8.080207 3.379734 3.399057 10.025080 9.434072 8.450059 2.145049 2.156492 10.290913 1.083599 9.049970 5.915163 5.272662 6.090393 8.720380 7.475050 4.299107 10.894014 9.921189 8.585760 2.482134 2.488482 0.000000 8.522708 7.323476 5.186138 3.134241 2.100181 2.153040 5.063079 6.299861 4.481422 5.214485 7.016526 4.981683 6.054636 8.037106 7.022672 5.648209 6.621402 3.140870 8.940739 8.031355 6.411552 8.933123 1.078756 7.072349 4.745100 5.195220 4.650840 6.532531 6.444243 5.866033 7.447985 4.169857 9.790403 8.280730 9.790271 0.000000 C17H13ClFN3O 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 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3643335 0.1654025 0.1315109 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= 592 RedAO= T EigKep= 1.13D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.82D-07 NBFU= 590 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= 608 607 607 608 608 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45300465761 -1455.45300465769 -0.000000000075 -1455.45300466 2 1.450328107478e+03 -7.405973470774e+03 2.504328678122e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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. PT1841.400S Sat Jul 10 18:52:24 2021 GINC-COPERNICIO PAULAPLA 10-Jul-2021 0 Wavefunction epoxiconazole_RS CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4530047 RMSD=6.318e-10 Dipole=-1.6354959,0.8447393,2.0239013 Quadrupole=4.1113921,-8.1700567,4.0586646,-0.0479792,-2.9400784,-7.9960426 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -0.7167208929 1.4156073369 2.9748284 0 5.5366428444 -0.6119499632 -0.3621334296 0 -0.5786609573 0.9709880055 -1.4281569165 0 -0.4037634266 -2.2463092721 -1.0889101292 0 -0.7715177894 -2.2528158646 -2.4004204852 0 0.7282735609 -3.8951367707 -1.9877816549 0 -0.0383443894 0.0943470555 -0.4161783548 0 -0.6536215791 1.3903322414 -0.054192079 0 -0.823158752 -1.1867592317 -0.1811703609 0 1.4529183957 -0.05526156 -0.4043621926 0 -2.0069801494 1.5091763734 0.561439761 0 2.2001432468 0.1533210646 -1.56407505 0 2.0955697831 -0.4583114499 0.7708668628 0 -2.1535792719 1.5485195806 1.9505367635 0 -3.1607286981 1.5949488193 -0.2219771275 0 3.5824274096 -0.0315242983 -1.5583367117 0 3.4749593819 -0.6450416094 0.7943671814 0 0.4982599443 -3.2174546031 -0.8699617876 0 -3.3975670898 1.6734025313 2.5579058092 0 -4.4162804194 1.7216714959 0.3675674757 0 4.183463763 -0.4270394951 -0.3764313548 0 -4.5346528596 1.7614181128 1.7561704425 0 -0.0719571076 -3.2617754641 -2.889811422 0 0.0400278835 2.1894230269 0.1978119406 0 -1.8895502438 -1.0178958891 -0.3141742223 0 -0.6460272085 -1.5372730108 0.8359607252 0 1.7041198496 0.4602811595 -2.4760939057 0 1.5196630806 -0.6285533995 1.6731164552 0 -3.0609935457 1.5583037256 -1.2997144603 0 4.1800056628 0.1236514276 -2.4479796059 0 3.9919949839 -0.9522104219 1.6947940046 0 0.9419159555 -3.3945533069 0.0967211568 0 -3.4754939501 1.695974043 3.6375367651 0 -5.2994584245 1.7888098715 -0.256532124 0 -5.5080795168 1.858554824 2.2222085266 0 -0.1450363882 -3.5533409325 -3.9258441272 Gaussian 16 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/water/CONF15 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum epoxiconazole_RS CONF15 water 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 25 26 27 28 29 30 31 32 33 34 35 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 615 A 592 A 592 949 615 85 85 1995.8964790185 36 36 36 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 -0.0403144049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.372304 0.000000 4.427531 6.406172 0.000000 5.479192 6.203851 3.239858 0.000000 6.507967 6.829344 3.372744 1.362111 0.000000 7.410770 6.045036 5.069559 2.192740 2.262048 0.000000 3.702006 5.619810 1.443794 2.462676 3.159736 4.355872 0.000000 3.029783 6.513320 1.438488 3.789226 4.334884 5.795221 1.479587 0.000000 4.091940 6.388288 2.504122 1.456891 2.462563 3.606396 1.520656 2.585782 0.000000 4.276648 4.121710 2.495728 2.952383 3.709664 4.216274 1.498795 2.578734 2.551593 0.000000 2.738242 7.890400 2.507636 4.404274 4.944853 6.571662 2.614002 1.491545 3.036605 3.918053 0.000000 5.541038 3.628021 2.899794 3.572721 3.914044 4.328503 2.516341 3.457444 3.584494 1.395273 4.904696 0.000000 4.034600 3.626055 3.745679 3.591987 4.636540 4.614261 2.503617 3.414126 3.155311 1.398790 4.554754 2.415985 0.000000 1.769577 8.315984 3.772198 5.167284 5.940629 7.310870 3.491443 2.508751 3.714289 4.596138 1.397365 5.766626 4.845024 0.000000 4.028015 8.974091 2.917408 4.807046 5.025857 6.955821 3.469698 2.521033 3.633703 4.903284 1.397224 5.711258 5.729772 2.395062 0.000000 6.412991 2.363632 4.282130 4.584250 4.959847 4.822667 3.798731 4.714683 4.758187 2.422195 6.173223 1.394600 2.796083 6.907279 7.064094 0.000000 5.154694 2.364134 4.897244 4.599487 5.551952 5.084069 3.788855 4.680596 4.440603 2.423519 5.894622 2.797282 1.392170 6.150519 7.076925 2.433756 0.000000 6.141975 5.694897 4.360549 1.343394 2.210241 1.327283 3.385542 4.819130 2.518790 3.335809 5.537705 3.839314 3.585609 6.140193 6.080075 4.487327 4.271772 0.000000 2.725292 9.673137 4.932374 6.134025 6.848089 8.288212 4.756361 3.799003 4.723414 5.940583 2.438561 7.115879 6.157294 1.389964 2.791057 8.280734 7.464374 7.130794 0.000000 4.536323 10.248850 4.302961 5.828078 6.061568 7.972618 4.735902 3.800693 4.655170 6.180685 2.426411 7.068807 6.878893 2.766874 1.392850 8.412023 8.249555 7.076663 2.416131 0.000000 6.215955 1.365829 5.073307 4.985983 5.655248 5.153881 4.254067 5.177265 5.067699 2.755880 6.553635 2.383459 2.382556 7.033899 7.619019 1.383682 1.385739 4.648733 8.396084 8.895285 0.000000 4.022601 10.561775 5.139513 6.420328 6.895833 8.585580 5.264505 4.298549 5.120569 6.619610 2.807158 7.679029 7.061011 2.398461 2.414218 8.949167 8.418432 7.550891 1.394091 1.394206 9.238122 0.000000 7.529119 6.698293 4.506603 2.093923 1.321699 1.362047 4.169358 5.479158 3.493813 4.334101 6.198180 4.310789 5.094914 7.134498 6.343944 5.055875 5.744657 2.099263 8.068041 7.370102 5.697492 8.169044 0.000000 2.980483 6.194676 2.123943 4.639863 5.209885 6.501720 2.184598 1.087751 3.505328 2.719831 2.187511 3.451964 3.400609 2.880054 3.282448 4.534894 4.493197 5.530320 4.201592 4.484004 4.933933 4.851739 6.265902 0.000000 4.256173 7.437435 2.629648 2.077686 2.669728 4.234676 2.162048 2.719315 1.087840 3.479496 2.677048 4.433914 4.167929 3.432946 2.907121 5.697667 5.490523 3.293721 4.214979 3.788716 6.102007 4.359757 3.869438 3.777869 0.000000 3.646814 6.365301 3.379666 2.065563 3.316913 3.927053 2.144601 3.059951 1.090317 2.853127 3.347896 4.088883 2.946990 3.610694 4.153766 5.087216 4.216674 2.653785 4.565578 5.005489 5.101617 5.181656 4.145461 3.842677 1.771698 0.000000 6.040337 4.506300 2.563217 3.700417 3.673609 4.490032 2.722745 3.505645 3.790324 2.149642 4.909079 1.082609 3.397028 5.971697 5.480444 2.147601 3.879887 4.190406 7.269115 6.865626 3.367947 7.650314 4.144794 3.592897 4.446726 4.525828 0.000000 3.297645 4.503182 4.071780 3.734367 4.947872 4.969813 2.704649 3.432588 3.039537 2.156162 4.271174 3.399087 1.083838 4.278939 5.517373 3.879914 2.143748 3.770003 5.501000 6.516398 3.367059 6.509501 5.503401 3.508110 3.965305 2.493354 4.293662 0.000000 4.877263 8.916749 2.554097 4.645470 4.580162 6.676226 3.472782 2.715691 3.714083 4.876541 2.139452 5.451919 5.911361 3.374556 1.082962 6.835896 7.208231 5.971670 3.873985 2.154837 7.568104 3.398729 5.890323 3.501033 2.996727 4.469426 5.029496 5.882388 0.000000 7.419833 2.594673 4.939932 5.336171 5.492490 5.317602 4.682259 5.540636 5.646880 3.412534 7.018196 2.168415 3.878727 7.841651 7.810646 1.082887 3.405994 5.216165 9.213047 9.185701 2.143498 9.813380 5.453028 5.329826 6.534200 6.069063 2.498824 4.962526 7.470529 0.000000 5.423749 2.594738 5.860240 5.361566 6.415092 5.733590 4.668525 5.488917 5.173003 3.414364 6.582600 3.879840 2.166566 6.639815 7.830931 3.405623 1.082796 4.890346 7.889514 8.922459 2.145330 8.948255 6.547397 5.265820 6.215532 4.753014 4.962440 2.493521 8.063151 4.284320 0.000000 5.845701 5.391191 4.867788 2.129563 3.236531 2.154386 3.660110 5.046151 2.840258 3.415125 5.740951 4.114461 3.225974 6.119861 6.467487 4.584919 3.803003 1.078272 7.111450 7.413460 4.420141 7.702637 3.156730 5.657244 3.719481 2.552945 4.696816 3.235671 6.519518 5.416502 4.221594 0.000000 2.851073 10.126326 5.880349 6.878694 7.704632 8.976435 5.550839 4.656742 5.470608 6.610070 3.413766 7.851713 6.625367 2.148295 3.873646 8.932839 7.865925 7.762090 1.082675 3.402710 8.903862 2.160009 8.875225 4.943085 5.049389 5.129191 8.107516 5.849271 4.956532 9.905169 8.157850 7.613432 0.000000 5.619827 11.099364 4.932288 6.398662 6.436866 8.463925 5.529558 4.667282 5.375588 7.001217 3.404069 7.786432 7.796893 3.850383 2.147776 9.159487 9.166157 7.684564 3.398760 1.083518 9.739106 2.153288 7.731063 5.373736 4.416831 5.823297 7.466026 7.487831 2.480340 9.870939 9.881901 8.120763 4.301074 0.000000 4.870293 11.608967 6.197750 7.339445 7.791475 9.472121 6.323885 5.382099 6.082652 7.682256 3.890747 8.755596 8.080207 3.379734 3.399057 10.025080 9.434072 8.450059 2.145049 2.156492 10.290913 1.083599 9.049970 5.915163 5.272662 6.090393 8.720380 7.475050 4.299107 10.894014 9.921189 8.585760 2.482134 2.488482 0.000000 8.522708 7.323476 5.186138 3.134241 2.100181 2.153040 5.063079 6.299861 4.481422 5.214485 7.016526 4.981683 6.054636 8.037106 7.022672 5.648209 6.621402 3.140870 8.940739 8.031355 6.411552 8.933123 1.078756 7.072349 4.745100 5.195220 4.650840 6.532531 6.444243 5.866033 7.447985 4.169857 9.790403 8.280730 9.790271 0.000000 C17H13ClFN3O 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 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3643335 0.1654025 0.1315109 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= 592 RedAO= T EigKep= 1.13D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.82D-07 NBFU= 590 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= 608 607 607 608 608 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45300465762 -1455.45300465768 -0.000000000065 -1455.45300466 2 1.450328107478e+03 -7.405973470774e+03 2.504328678122e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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 5.1069 242.78 0.0032 0.000 83 86 0.22004 83 87 -0.18112 83 88 0.14903 84 86 0.37168 84 88 -0.16555 85 86 -0.13838 85 87 -0.29731 85 88 0.30889 -1455.26533034 2 Singlet-A 5.1953 238.65 0.0087 0.000 82 86 -0.19604 82 89 0.29754 83 87 -0.10953 84 87 0.16855 84 88 0.10412 85 86 0.12174 85 87 0.38936 85 88 0.36537 3 Singlet-A 5.3990 229.64 0.2046 0.000 84 88 -0.11810 85 86 0.66082 85 87 -0.14966 4 Singlet-A 5.6819 218.21 0.0074 0.000 83 87 0.15713 84 86 -0.32666 84 87 -0.34943 85 88 0.41461 85 89 -0.20456 5 Singlet-A 5.7025 217.42 0.0329 0.000 83 86 0.13734 83 88 0.20072 84 88 -0.39282 85 87 0.39431 85 88 -0.18186 85 89 -0.23315 85 90 -0.11843 6 Singlet-A 5.7408 215.97 0.0087 0.000 83 86 0.24999 83 88 -0.13732 84 86 -0.26393 84 87 0.41810 85 87 -0.15141 85 89 -0.34534 85 90 -0.10591 7 Singlet-A 5.7734 214.75 0.0899 0.000 82 87 -0.13476 82 88 -0.10997 83 86 0.19654 84 86 -0.23258 84 87 0.16873 84 88 -0.34538 85 89 0.43017 85 90 0.11123 8 Singlet-A 5.8719 211.15 0.0280 0.000 83 88 0.10095 84 89 0.12820 84 90 0.11275 85 89 -0.10932 85 90 0.62550 85 91 0.10992 9 Singlet-A 5.9414 208.68 0.0080 0.000 82 86 0.14003 83 86 0.16868 83 87 0.43863 83 88 0.26047 84 86 0.12614 84 87 0.18225 84 88 0.17362 84 89 -0.24485 10 Singlet-A 5.9620 207.96 0.0006 0.000 82 87 -0.10831 83 87 0.16657 84 89 0.16463 84 91 -0.33967 84 92 -0.15659 85 90 -0.13758 85 91 0.44347 85 92 0.15746 PT54877.200S Sat Jul 10 19:49:48 2021 GINC-COPERNICIO PAULAPLA 10-Jul-2021 0 Electronic spectrum epoxiconazole_RS CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4530047 RMSD=6.464e-10 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -0.7167208929 1.4156073369 2.9748284 0 5.5366428444 -0.6119499632 -0.3621334296 0 -0.5786609573 0.9709880055 -1.4281569165 0 -0.4037634266 -2.2463092721 -1.0889101292 0 -0.7715177894 -2.2528158646 -2.4004204852 0 0.7282735609 -3.8951367707 -1.9877816549 0 -0.0383443894 0.0943470555 -0.4161783548 0 -0.6536215791 1.3903322414 -0.054192079 0 -0.823158752 -1.1867592317 -0.1811703609 0 1.4529183957 -0.05526156 -0.4043621926 0 -2.0069801494 1.5091763734 0.561439761 0 2.2001432468 0.1533210646 -1.56407505 0 2.0955697831 -0.4583114499 0.7708668628 0 -2.1535792719 1.5485195806 1.9505367635 0 -3.1607286981 1.5949488193 -0.2219771275 0 3.5824274096 -0.0315242983 -1.5583367117 0 3.4749593819 -0.6450416094 0.7943671814 0 0.4982599443 -3.2174546031 -0.8699617876 0 -3.3975670898 1.6734025313 2.5579058092 0 -4.4162804194 1.7216714959 0.3675674757 0 4.183463763 -0.4270394951 -0.3764313548 0 -4.5346528596 1.7614181128 1.7561704425 0 -0.0719571076 -3.2617754641 -2.889811422 0 0.0400278835 2.1894230269 0.1978119406 0 -1.8895502438 -1.0178958891 -0.3141742223 0 -0.6460272085 -1.5372730108 0.8359607252 0 1.7041198496 0.4602811595 -2.4760939057 0 1.5196630806 -0.6285533995 1.6731164552 0 -3.0609935457 1.5583037256 -1.2997144603 0 4.1800056628 0.1236514276 -2.4479796059 0 3.9919949839 -0.9522104219 1.6947940046 0 0.9419159555 -3.3945533069 0.0967211568 0 -3.4754939501 1.695974043 3.6375367651 0 -5.2994584245 1.7888098715 -0.256532124 0 -5.5080795168 1.858554824 2.2222085266 0 -0.1450363882 -3.5533409325 -3.9258441272 Gaussian 16 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/water/CONF15 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point epoxiconazole_RS CONF15 water 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 25 26 27 28 29 30 31 32 33 34 35 36 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1160 A 1022 A 1022 1494 1160 85 85 1995.8964790185 36 36 36 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 -0.0403144049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.372304 0.000000 4.427531 6.406172 0.000000 5.479192 6.203851 3.239858 0.000000 6.507967 6.829344 3.372744 1.362111 0.000000 7.410770 6.045036 5.069559 2.192740 2.262048 0.000000 3.702006 5.619810 1.443794 2.462676 3.159736 4.355872 0.000000 3.029783 6.513320 1.438488 3.789226 4.334884 5.795221 1.479587 0.000000 4.091940 6.388288 2.504122 1.456891 2.462563 3.606396 1.520656 2.585782 0.000000 4.276648 4.121710 2.495728 2.952383 3.709664 4.216274 1.498795 2.578734 2.551593 0.000000 2.738242 7.890400 2.507636 4.404274 4.944853 6.571662 2.614002 1.491545 3.036605 3.918053 0.000000 5.541038 3.628021 2.899794 3.572721 3.914044 4.328503 2.516341 3.457444 3.584494 1.395273 4.904696 0.000000 4.034600 3.626055 3.745679 3.591987 4.636540 4.614261 2.503617 3.414126 3.155311 1.398790 4.554754 2.415985 0.000000 1.769577 8.315984 3.772198 5.167284 5.940629 7.310870 3.491443 2.508751 3.714289 4.596138 1.397365 5.766626 4.845024 0.000000 4.028015 8.974091 2.917408 4.807046 5.025857 6.955821 3.469698 2.521033 3.633703 4.903284 1.397224 5.711258 5.729772 2.395062 0.000000 6.412991 2.363632 4.282130 4.584250 4.959847 4.822667 3.798731 4.714683 4.758187 2.422195 6.173223 1.394600 2.796083 6.907279 7.064094 0.000000 5.154694 2.364134 4.897244 4.599487 5.551952 5.084069 3.788855 4.680596 4.440603 2.423519 5.894622 2.797282 1.392170 6.150519 7.076925 2.433756 0.000000 6.141975 5.694897 4.360549 1.343394 2.210241 1.327283 3.385542 4.819130 2.518790 3.335809 5.537705 3.839314 3.585609 6.140193 6.080075 4.487327 4.271772 0.000000 2.725292 9.673137 4.932374 6.134025 6.848089 8.288212 4.756361 3.799003 4.723414 5.940583 2.438561 7.115879 6.157294 1.389964 2.791057 8.280734 7.464374 7.130794 0.000000 4.536323 10.248850 4.302961 5.828078 6.061568 7.972618 4.735902 3.800693 4.655170 6.180685 2.426411 7.068807 6.878893 2.766874 1.392850 8.412023 8.249555 7.076663 2.416131 0.000000 6.215955 1.365829 5.073307 4.985983 5.655248 5.153881 4.254067 5.177265 5.067699 2.755880 6.553635 2.383459 2.382556 7.033899 7.619019 1.383682 1.385739 4.648733 8.396084 8.895285 0.000000 4.022601 10.561775 5.139513 6.420328 6.895833 8.585580 5.264505 4.298549 5.120569 6.619610 2.807158 7.679029 7.061011 2.398461 2.414218 8.949167 8.418432 7.550891 1.394091 1.394206 9.238122 0.000000 7.529119 6.698293 4.506603 2.093923 1.321699 1.362047 4.169358 5.479158 3.493813 4.334101 6.198180 4.310789 5.094914 7.134498 6.343944 5.055875 5.744657 2.099263 8.068041 7.370102 5.697492 8.169044 0.000000 2.980483 6.194676 2.123943 4.639863 5.209885 6.501720 2.184598 1.087751 3.505328 2.719831 2.187511 3.451964 3.400609 2.880054 3.282448 4.534894 4.493197 5.530320 4.201592 4.484004 4.933933 4.851739 6.265902 0.000000 4.256173 7.437435 2.629648 2.077686 2.669728 4.234676 2.162048 2.719315 1.087840 3.479496 2.677048 4.433914 4.167929 3.432946 2.907121 5.697667 5.490523 3.293721 4.214979 3.788716 6.102007 4.359757 3.869438 3.777869 0.000000 3.646814 6.365301 3.379666 2.065563 3.316913 3.927053 2.144601 3.059951 1.090317 2.853127 3.347896 4.088883 2.946990 3.610694 4.153766 5.087216 4.216674 2.653785 4.565578 5.005489 5.101617 5.181656 4.145461 3.842677 1.771698 0.000000 6.040337 4.506300 2.563217 3.700417 3.673609 4.490032 2.722745 3.505645 3.790324 2.149642 4.909079 1.082609 3.397028 5.971697 5.480444 2.147601 3.879887 4.190406 7.269115 6.865626 3.367947 7.650314 4.144794 3.592897 4.446726 4.525828 0.000000 3.297645 4.503182 4.071780 3.734367 4.947872 4.969813 2.704649 3.432588 3.039537 2.156162 4.271174 3.399087 1.083838 4.278939 5.517373 3.879914 2.143748 3.770003 5.501000 6.516398 3.367059 6.509501 5.503401 3.508110 3.965305 2.493354 4.293662 0.000000 4.877263 8.916749 2.554097 4.645470 4.580162 6.676226 3.472782 2.715691 3.714083 4.876541 2.139452 5.451919 5.911361 3.374556 1.082962 6.835896 7.208231 5.971670 3.873985 2.154837 7.568104 3.398729 5.890323 3.501033 2.996727 4.469426 5.029496 5.882388 0.000000 7.419833 2.594673 4.939932 5.336171 5.492490 5.317602 4.682259 5.540636 5.646880 3.412534 7.018196 2.168415 3.878727 7.841651 7.810646 1.082887 3.405994 5.216165 9.213047 9.185701 2.143498 9.813380 5.453028 5.329826 6.534200 6.069063 2.498824 4.962526 7.470529 0.000000 5.423749 2.594738 5.860240 5.361566 6.415092 5.733590 4.668525 5.488917 5.173003 3.414364 6.582600 3.879840 2.166566 6.639815 7.830931 3.405623 1.082796 4.890346 7.889514 8.922459 2.145330 8.948255 6.547397 5.265820 6.215532 4.753014 4.962440 2.493521 8.063151 4.284320 0.000000 5.845701 5.391191 4.867788 2.129563 3.236531 2.154386 3.660110 5.046151 2.840258 3.415125 5.740951 4.114461 3.225974 6.119861 6.467487 4.584919 3.803003 1.078272 7.111450 7.413460 4.420141 7.702637 3.156730 5.657244 3.719481 2.552945 4.696816 3.235671 6.519518 5.416502 4.221594 0.000000 2.851073 10.126326 5.880349 6.878694 7.704632 8.976435 5.550839 4.656742 5.470608 6.610070 3.413766 7.851713 6.625367 2.148295 3.873646 8.932839 7.865925 7.762090 1.082675 3.402710 8.903862 2.160009 8.875225 4.943085 5.049389 5.129191 8.107516 5.849271 4.956532 9.905169 8.157850 7.613432 0.000000 5.619827 11.099364 4.932288 6.398662 6.436866 8.463925 5.529558 4.667282 5.375588 7.001217 3.404069 7.786432 7.796893 3.850383 2.147776 9.159487 9.166157 7.684564 3.398760 1.083518 9.739106 2.153288 7.731063 5.373736 4.416831 5.823297 7.466026 7.487831 2.480340 9.870939 9.881901 8.120763 4.301074 0.000000 4.870293 11.608967 6.197750 7.339445 7.791475 9.472121 6.323885 5.382099 6.082652 7.682256 3.890747 8.755596 8.080207 3.379734 3.399057 10.025080 9.434072 8.450059 2.145049 2.156492 10.290913 1.083599 9.049970 5.915163 5.272662 6.090393 8.720380 7.475050 4.299107 10.894014 9.921189 8.585760 2.482134 2.488482 0.000000 8.522708 7.323476 5.186138 3.134241 2.100181 2.153040 5.063079 6.299861 4.481422 5.214485 7.016526 4.981683 6.054636 8.037106 7.022672 5.648209 6.621402 3.140870 8.940739 8.031355 6.411552 8.933123 1.078756 7.072349 4.745100 5.195220 4.650840 6.532531 6.444243 5.866033 7.447985 4.169857 9.790403 8.280730 9.790271 0.000000 C17H13ClFN3O 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 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 AuxInfo=1/0/N:20,22,15,19,12,13,16,17,9,23,18,10,21,11,14,8,7,1,2,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2/rA:36ClFONN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s3s7;s4s7;s7;s8;s10;s10;s1s11;s11;s12;s13;s4s6;s14;s15;s2s16s17;s19s20;s5s6;s8;s9;s9;s12;s13;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3643335 0.1654025 0.1315109 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= 1022 RedAO= T EigKep= 1.15D-06 NBF= 1022 NBsUse= 1017 1.00D-06 EigRej= 9.58D-07 NBFU= 1017 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= 1137 1137 1137 1137 1137 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.45702611106 -1455.52555796734 -0.068531856273 -1455.52553813648 0.000019830862 -1455.52594372278 -0.000405586303 -1455.52598770897 -0.000043986191 -1455.52599196921 -0.000004260245 -1455.52599227643 -0.000000307220 -1455.52599231415 -0.000000037712 -1455.52599231812 -0.000000003975 -1455.52599231866 -0.000000000541 -1455.52599231861 0.000000000051 -1455.52599231846 0.000000000151 -1455.52599232 12 1.449965233312e+03 -7.406110055297e+03 2.504755149152e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603308669 LenY= 6601961909 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. PT53767.500S Sat Jul 10 20:45:56 2021 GINC-COPERNICIO PAULAPLA 10-Jul-2021 0 Single Point epoxiconazole_RS CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.5259923 RMSD=3.051e-09 Dipole=-1.5844461,0.8433066,1.9838029 Quadrupole=4.3062551,-8.0191069,3.7128517,-0.1132329,-2.8992972,-7.8942602 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -0.7167208929 1.4156073369 2.9748284 0 5.5366428444 -0.6119499632 -0.3621334296 0 -0.5786609573 0.9709880055 -1.4281569165 0 -0.4037634266 -2.2463092721 -1.0889101292 0 -0.7715177894 -2.2528158646 -2.4004204852 0 0.7282735609 -3.8951367707 -1.9877816549 0 -0.0383443894 0.0943470555 -0.4161783548 0 -0.6536215791 1.3903322414 -0.054192079 0 -0.823158752 -1.1867592317 -0.1811703609 0 1.4529183957 -0.05526156 -0.4043621926 0 -2.0069801494 1.5091763734 0.561439761 0 2.2001432468 0.1533210646 -1.56407505 0 2.0955697831 -0.4583114499 0.7708668628 0 -2.1535792719 1.5485195806 1.9505367635 0 -3.1607286981 1.5949488193 -0.2219771275 0 3.5824274096 -0.0315242983 -1.5583367117 0 3.4749593819 -0.6450416094 0.7943671814 0 0.4982599443 -3.2174546031 -0.8699617876 0 -3.3975670898 1.6734025313 2.5579058092 0 -4.4162804194 1.7216714959 0.3675674757 0 4.183463763 -0.4270394951 -0.3764313548 0 -4.5346528596 1.7614181128 1.7561704425 0 -0.0719571076 -3.2617754641 -2.889811422 0 0.0400278835 2.1894230269 0.1978119406 0 -1.8895502438 -1.0178958891 -0.3141742223 0 -0.6460272085 -1.5372730108 0.8359607252 0 1.7041198496 0.4602811595 -2.4760939057 0 1.5196630806 -0.6285533995 1.6731164552 0 -3.0609935457 1.5583037256 -1.2997144603 0 4.1800056628 0.1236514276 -2.4479796059 0 3.9919949839 -0.9522104219 1.6947940046 0 0.9419159555 -3.3945533069 0.0967211568 0 -3.4754939501 1.695974043 3.6375367651 0 -5.2994584245 1.7888098715 -0.256532124 0 -5.5080795168 1.858554824 2.2222085266 0 -0.1450363882 -3.5533409325 -3.9258441272