Gaussian 16 GINC-CIBELES2-303 PAULAPLA Optimization tetraconazole CONF303 water EM64L-G16RevC.01 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614420/Gau-28725.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614420/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF303/opt- #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 tetraconazole CONF303 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7325 1.729 1.3577 1.3589 1.3512 1.3523 1.4355 1.3324 1.3347 1.4419 1.3326 1.3069 1.3106 1.3457 1.5343 1.5196 1.508 1.0905 1.089 1.0901 1.0916 1.091 1.3915 1.3935 1.3887 1.3821 1.083 1.5272 1.382 1.081 1.3851 1.0807 1.0784 1.0908 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 119.0251 121.3661 109.6966 127.9241 102.2785 101.8375 108.8403 110.5829 107.2007 112.6784 107.4157 109.9252 110.8993 109.0124 107.5214 110.2842 111.5466 107.4554 108.2547 112.0125 107.6125 111.3247 110.056 107.5123 123.6062 119.5223 116.7999 121.1617 116.6785 122.1598 122.5739 119.4803 117.9429 105.2105 112.3602 108.2069 112.1793 108.1356 110.4917 118.8102 120.4205 120.7692 118.5924 120.3309 121.0766 110.6104 122.9501 126.4268 119.2137 119.7225 121.0637 107.8148 108.9767 109.6903 108.6894 109.5953 111.9767 115.5615 121.4634 122.9743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 130.6128 7.4937 -110.4676 -62.5917 55.7067 176.4505 -170.4632 -1.1151 68.4593 -53.1468 -169.3458 -98.7955 139.5984 23.3994 1.3351 -179.8869 169.7934 -11.4286 0.5824 -179.1106 -0.8942 -179.6199 0.1781 179.8659 176.1104 -63.0323 56.2922 51.8261 172.6833 -67.9921 -67.9973 52.8599 172.1845 171.3432 -65.1221 53.982 -65.6203 57.9144 177.0185 55.5894 179.1241 -61.7718 -113.4066 63.4146 124.5352 -58.6436 4.7659 -178.413 -3.0337 176.9414 -179.9348 0.0404 -176.9873 2.386 0.0468 179.4201 179.8711 -0.0303 -0.1051 179.9936 -0.066 179.8116 -179.4484 0.4292 -66.8066 175.9446 54.7265 179.7175 62.4686 -58.7495 56.5915 -60.6574 178.1245 -179.8146 0.0847 0.0864 179.9857 179.8968 -0.002 0.0202 -179.8786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2405.5022112230 34 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= 588 RedAO= T EigKep= 2.20D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.28D-07 NBFU= 585 Berny optimization. local minimum Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00324 0.00466 0.00559 0.00724 0.01156 0.01364 0.01673 0.01858 0.02209 0.02261 0.02273 0.02296 0.02302 0.02311 0.02368 0.02449 0.02644 0.02663 0.04194 0.04338 0.04816 0.05110 0.05342 0.05476 0.05536 0.05801 0.05959 0.06346 0.07845 0.08213 0.09394 0.09606 0.11375 0.12749 0.13763 0.15876 0.15940 0.15992 0.16001 0.16006 0.16106 0.16846 0.17828 0.18262 0.20385 0.21899 0.22385 0.22980 0.23149 0.23470 0.23867 0.24145 0.24290 0.24449 0.24743 0.24892 0.25001 0.25268 0.26520 0.27261 0.30001 0.30497 0.31271 0.32373 0.32624 0.33209 0.34650 0.34720 0.34736 0.34844 0.34962 0.35043 0.35679 0.35875 0.35924 0.36162 0.36202 0.37252 0.40500 0.43353 0.44410 0.47168 0.48105 0.48349 0.49290 0.49436 0.50366 0.52317 0.54240 0.54697 0.55166 0.56636 0.59135 0.61148 0.64347 -4.17534830e-08 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 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 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 3.34135 3.33172 2.60330 2.60815 2.57971 2.57981 2.76537 2.51918 2.57230 2.75417 2.53764 2.49790 2.50947 2.57335 2.91025 2.88594 2.86948 2.05893 2.05965 2.05900 2.05936 2.05922 2.64253 2.64762 2.63410 2.62387 2.04716 2.90714 2.62129 2.04306 2.62726 2.04465 2.03756 2.05929 2.03866 2.06590 2.12402 1.91153 2.23950 1.79102 1.79036 1.90656 1.96855 1.86696 1.94232 1.86506 1.91004 1.94302 1.88656 1.87174 1.91756 1.95338 1.88928 1.86429 1.92119 1.86649 1.95623 1.94209 1.91095 2.15470 2.09218 2.03603 2.11653 2.02831 2.13834 2.13843 2.07755 2.06717 1.82838 1.96996 1.87754 1.96203 1.88719 1.93304 2.06519 2.10609 2.11191 2.06713 2.10661 2.10944 1.92719 2.14252 2.21343 2.07552 2.08643 2.12124 1.87929 1.89806 1.91593 1.90468 1.91591 1.94856 2.00450 2.12489 2.15379 2.30507 0.17729 -1.89719 -0.96164 1.10193 -3.06799 -3.03198 -0.01650 1.29974 -0.80784 -2.84127 -1.69019 2.48542 0.45199 0.01895 -3.13183 3.02373 -0.12705 0.00920 -3.12669 -0.01231 3.13894 0.00162 3.13739 -3.07704 -0.98777 1.11161 1.03650 3.12578 -1.05803 -1.06435 1.02492 3.12430 2.99181 -1.18584 0.96057 -1.10643 0.99911 -3.13767 0.97790 3.08343 -1.05334 -2.19061 0.97679 1.94269 -1.17309 -0.11464 3.05276 0.01650 -3.12223 3.13305 -0.00568 3.12367 -0.00888 0.00616 -3.12638 -3.13688 0.00241 0.00198 3.14127 -0.00293 -3.14113 3.12967 -0.00854 -1.13291 3.10471 0.98368 -3.09878 1.13884 -0.98219 1.02746 -1.01811 -3.13914 3.14117 0.00157 0.00189 -3.13771 -3.14070 -0.00111 -0.00251 3.13708 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00008 -0.00004 -0.00002 -0.00000 -0.00007 -0.00006 -0.00005 -0.00005 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00000 -0.00001 -0.00005 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00008 -0.00003 -0.00009 0.00000 0.00002 0.00002 -0.00007 0.00000 0.00001 0.00002 0.00008 -0.00005 -0.00004 0.00000 -0.00004 0.00002 0.00001 0.00004 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00030 0.00029 0.00027 -0.00025 -0.00022 -0.00023 -0.00008 -0.00002 0.00015 0.00017 0.00022 0.00008 0.00010 0.00015 0.00001 0.00003 0.00007 0.00010 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00007 -0.00006 0.00002 -0.00001 -0.00000 0.00011 0.00010 0.00018 0.00013 0.00013 0.00021 0.00017 0.00016 0.00024 0.00001 0.00000 -0.00008 -0.00008 -0.00011 -0.00012 0.00003 0.00002 0.00004 0.00002 0.00002 -0.00002 0.00001 -0.00003 -0.00005 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00003 -0.00011 -0.00012 -0.00011 -0.00009 -0.00010 -0.00009 -0.00010 -0.00011 -0.00011 0.00003 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00004 -0.00004 -0.00001 0.00005 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00005 0.00005 0.00005 0.00003 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00005 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00006 -0.00001 0.00007 0.00002 -0.00003 0.00001 0.00009 -0.00000 -0.00001 -0.00001 -0.00009 0.00002 0.00003 0.00004 -0.00001 0.00003 -0.00005 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 0.00006 -0.00000 0.00000 -0.00005 0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00004 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00004 0.00000 -0.00003 0.00001 0.00002 0.00019 0.00012 0.00015 -0.00006 -0.00006 -0.00012 -0.00009 0.00007 -0.00014 -0.00019 -0.00021 -0.00033 -0.00038 -0.00040 -0.00001 -0.00003 0.00016 0.00015 -0.00010 0.00002 -0.00004 -0.00003 0.00009 -0.00003 -0.00002 0.00003 -0.00000 0.00000 0.00006 0.00002 -0.00005 0.00001 -0.00003 -0.00018 -0.00010 -0.00016 -0.00022 -0.00014 -0.00020 -0.00022 -0.00014 -0.00020 -0.00015 -0.00015 -0.00008 -0.00008 -0.00006 -0.00006 -0.00016 -0.00007 -0.00015 -0.00007 0.00007 0.00002 0.00007 0.00002 0.00011 0.00008 0.00003 0.00000 -0.00003 -0.00004 0.00002 0.00001 -0.00014 -0.00010 -0.00012 -0.00008 -0.00004 -0.00006 -0.00005 -0.00001 -0.00003 -0.00003 0.00002 -0.00000 0.00004 0.00003 -0.00002 0.00004 -0.00001 -0.00003 -0.00003 -0.00000 0.00004 -0.00001 -0.00003 0.00009 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00005 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00005 0.00005 -0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00003 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00008 -0.00002 0.00002 -0.00006 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00049 0.00041 0.00041 -0.00031 -0.00028 -0.00035 -0.00017 0.00005 0.00001 -0.00001 0.00001 -0.00025 -0.00028 -0.00025 -0.00001 0.00001 0.00023 0.00025 -0.00008 0.00001 -0.00004 -0.00006 0.00008 -0.00001 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00004 -0.00003 -0.00001 -0.00003 -0.00007 0.00000 0.00002 -0.00009 -0.00002 0.00000 -0.00005 0.00002 0.00003 -0.00014 -0.00015 -0.00016 -0.00017 -0.00017 -0.00018 -0.00012 -0.00005 -0.00011 -0.00004 0.00009 -0.00000 0.00008 -0.00001 0.00006 0.00005 -0.00001 -0.00002 -0.00006 -0.00005 0.00003 0.00004 -0.00025 -0.00021 -0.00023 -0.00017 -0.00013 -0.00015 -0.00016 -0.00012 -0.00014 0.00000 0.00004 0.00001 0.00004 0.00003 -0.00000 0.00003 -0.00001 3.34132 3.33169 2.60329 2.60818 2.57970 2.57979 2.76546 2.51915 2.57230 2.75417 2.53762 2.49788 2.50947 2.57333 2.91028 2.88589 2.86945 2.05894 2.05966 2.05900 2.05936 2.05922 2.64251 2.64762 2.63410 2.62387 2.04716 2.90714 2.62130 2.04306 2.62727 2.04465 2.03756 2.05930 2.03867 2.06596 2.12402 1.91154 2.23952 1.79102 1.79037 1.90659 1.96851 1.86694 1.94233 1.86505 1.91006 1.94304 1.88657 1.87173 1.91757 1.95338 1.88925 1.86428 1.92123 1.86644 1.95628 1.94206 1.91095 2.15469 2.09218 2.03604 2.11651 2.02834 2.13834 2.13842 2.07755 2.06718 1.82835 1.97004 1.87753 1.96205 1.88713 1.93304 2.06519 2.10608 2.11191 2.06713 2.10660 2.10945 1.92718 2.14254 2.21343 2.07553 2.08643 2.12122 1.87929 1.89803 1.91595 1.90464 1.91594 1.94858 2.00449 2.12488 2.15379 2.30555 0.17770 -1.89678 -0.96195 1.10165 -3.06834 -3.03215 -0.01645 1.29975 -0.80785 -2.84125 -1.69044 2.48514 0.45174 0.01894 -3.13182 3.02396 -0.12681 0.00912 -3.12668 -0.01235 3.13888 0.00169 3.13738 -3.07706 -0.98777 1.11158 1.03647 3.12576 -1.05807 -1.06438 1.02492 3.12427 2.99174 -1.18584 0.96059 -1.10651 0.99909 -3.13767 0.97785 3.08345 -1.05331 -2.19075 0.97664 1.94254 -1.17326 -0.11481 3.05258 0.01637 -3.12229 3.13294 -0.00572 3.12375 -0.00888 0.00624 -3.12639 -3.13683 0.00246 0.00197 3.14125 -0.00298 -3.14118 3.12970 -0.00850 -1.13316 3.10450 0.98345 -3.09895 1.13871 -0.98234 1.02730 -1.01823 -3.13928 3.14117 0.00161 0.00190 -3.13767 -3.14067 -0.00111 -0.00248 3.13708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001609 0.000396 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.006865e-08 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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7682 1.7631 1.3776 1.3802 1.3651 1.3652 1.4634 1.3331 1.3612 1.4574 1.3429 1.3218 1.328 1.3618 1.54 1.5272 1.5185 1.0895 1.0899 1.0896 1.0898 1.0897 1.3984 1.4011 1.3939 1.3885 1.0833 1.5384 1.3871 1.0811 1.3903 1.082 1.0782 1.0897 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 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.3672 121.6975 109.5223 128.3137 102.6178 102.5801 109.238 112.7898 106.9687 111.2865 106.8599 109.4372 111.3269 108.092 107.2426 109.8682 111.9207 108.2475 106.8159 110.0761 106.9417 112.084 111.2738 109.4891 123.4553 119.8732 116.6561 121.2683 116.2136 122.5179 122.523 119.0349 118.4401 104.7586 112.8702 107.5753 112.416 108.128 110.755 118.3264 120.67 121.0034 118.4376 120.6999 120.8622 110.42 122.7576 126.82 118.9183 119.5436 121.538 107.6755 108.7506 109.775 109.1298 109.7737 111.6442 114.8492 121.7471 123.4029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 132.0706 10.1581 -108.701 -55.098 63.1359 -175.7829 -173.7198 -0.9453 74.4694 -46.2856 -162.7925 -96.8409 142.4041 25.8972 1.0858 -179.4407 173.247 -7.2796 0.5269 -179.146 -0.7053 179.8478 0.0926 179.7594 -176.3017 -56.5951 63.6903 59.3873 179.0939 -60.6208 -60.9829 58.7237 179.0091 171.4181 -67.9436 55.0364 -63.3935 57.2447 -179.7753 56.0295 176.6678 -60.3522 -125.5129 55.9657 111.3081 -67.2133 -6.5685 174.9101 0.9452 -178.8907 179.5106 -0.3253 178.9729 -0.5085 0.3532 -179.1282 -179.7301 0.1379 0.1135 179.9815 -0.1677 -179.9735 179.3166 -0.4891 -64.9109 177.8868 56.3609 -177.547 65.2508 -56.2752 58.8688 -58.3334 -179.8593 179.9759 0.0899 0.1084 -179.7776 -179.949 -0.0637 -0.1436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0432907731 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.337255 0.000000 5.067232 5.716152 0.000000 6.227908 7.814536 2.158271 0.000000 4.505262 6.647015 2.777418 3.508637 0.000000 5.845378 8.537409 3.505351 2.731380 2.184602 0.000000 4.076739 6.780067 2.234990 2.233597 2.711811 2.742622 0.000000 3.938331 6.376088 5.857892 6.513907 6.899114 7.504707 4.843242 0.000000 3.572339 6.892778 6.609892 7.239470 7.155854 7.793894 5.322121 1.334736 0.000000 4.582578 5.962186 7.317663 8.367150 8.281276 9.264879 6.650513 2.173335 2.244244 0.000000 3.131652 6.030639 3.653925 4.211200 4.586195 5.079903 2.395108 2.451820 3.058967 4.311567 0.000000 4.140146 6.669590 4.870674 5.218278 6.104098 6.417918 3.735819 1.441853 2.421544 3.567684 1.534319 0.000000 4.251260 6.780921 2.860156 2.800095 4.087852 4.068722 1.435541 3.767850 4.460924 5.734051 1.519585 2.483772 0.000000 2.726245 4.524520 3.338290 4.637024 4.411220 5.494340 2.955450 2.847328 3.501623 4.047433 1.508045 2.501048 2.520006 0.000000 1.732453 3.976424 4.041826 5.559329 4.384787 5.858909 3.696644 3.472497 3.696373 4.109443 2.556023 3.559171 3.654351 1.391473 0.000000 3.992129 3.975361 3.187340 4.703018 4.993235 6.089644 3.616902 3.454889 4.417624 4.398388 2.507402 3.074078 3.065704 1.393495 2.372032 0.000000 5.013789 6.797735 1.357725 1.358892 2.345244 2.341928 1.332417 5.901873 6.507875 7.611359 3.488885 4.772188 2.385835 3.683653 4.396606 3.949618 0.000000 2.662714 2.689240 4.546365 6.386446 4.946229 6.715411 4.773749 4.445388 4.707669 4.524983 3.834238 4.704003 4.820590 2.433428 1.388651 2.759764 5.201669 0.000000 4.497280 2.698628 3.795215 5.643147 5.501607 6.919527 4.709386 4.428238 5.298332 4.791485 3.798617 4.338999 4.381164 2.434306 2.766064 1.382101 4.822953 2.409095 0.000000 4.501403 5.781527 6.338562 7.276930 7.603490 8.437165 5.736262 1.332637 2.180926 1.310649 3.392149 2.493350 4.685581 3.245054 3.725824 3.441926 6.640467 4.317071 4.068651 0.000000 3.954105 1.729025 4.425682 6.409295 5.467636 7.191739 5.186095 4.836740 5.406634 4.838684 4.301856 5.004049 5.098010 2.795509 2.384957 2.379254 5.374015 1.382015 1.385058 4.455649 0.000000 5.367459 7.333056 2.339130 2.338995 1.351197 1.352297 2.352106 7.069122 7.486354 8.680265 4.633033 6.045061 3.711951 4.714828 5.062999 5.124645 1.527208 5.744051 5.799170 7.835370 6.071848 0.000000 3.989979 6.622486 7.395896 8.273291 7.971259 8.843944 6.359212 2.057078 1.306943 1.345671 4.066571 3.439781 5.539948 4.099745 4.029517 4.836673 7.468750 4.713363 5.427655 2.062094 5.358991 8.422350 0.000000 2.561412 6.510834 4.238831 4.667244 4.496293 4.956558 2.570586 2.733216 2.837817 4.502609 1.090482 2.129050 2.119015 2.141078 2.654747 3.404814 3.836903 4.040667 4.573385 3.834743 4.808302 4.708258 3.935397 0.000000 4.708463 7.737766 5.469378 5.415380 6.520792 6.510782 4.005879 2.070741 2.675497 4.212026 2.167632 1.089021 2.748043 3.443949 4.433893 4.101888 5.126550 5.667478 5.403198 3.264267 6.057429 6.357172 3.854516 2.415764 0.000000 4.971074 6.628592 4.806986 5.150617 6.499508 6.777770 4.079487 2.052710 3.283767 3.886783 2.184247 1.090088 2.713003 2.832620 4.070959 2.886669 4.889020 5.035089 4.117533 2.623606 5.036759 6.299120 4.096216 3.049694 1.756828 0.000000 5.005173 6.624813 2.601127 2.603479 4.540195 4.544869 2.104038 4.083325 5.019926 5.952995 2.169584 2.778147 1.091578 2.776123 4.071693 2.787751 2.499883 5.043028 4.057916 4.779043 5.020410 4.005636 5.993384 3.043532 3.177335 2.559972 0.000000 4.884064 7.835150 3.758783 3.091666 4.738735 4.252780 2.049077 4.038360 4.629203 6.155899 2.153226 2.667763 1.090960 3.458438 4.547331 4.056569 3.017316 5.794070 5.407580 5.115088 6.136283 4.224890 5.830742 2.460284 2.478416 2.954503 1.760234 0.000000 4.867842 4.816526 3.207090 4.373170 5.427830 6.193955 3.689097 3.618594 4.768816 4.801565 2.695430 2.955518 2.876807 2.144811 3.360881 1.083031 3.927094 3.842578 2.118015 3.652997 3.352083 5.289425 5.298356 3.749233 3.889551 2.424401 2.260576 3.753558 0.000000 2.782849 2.838856 5.378798 7.226818 5.329998 7.235009 5.541668 5.191184 5.225864 5.005121 4.703043 5.586877 5.725320 3.408422 2.148747 3.840760 5.972823 1.081008 3.390482 5.043011 2.146420 6.305281 5.086523 4.721468 6.497620 6.012270 6.039892 6.662170 4.923583 0.000000 5.577919 2.858756 4.215928 6.024304 6.223790 7.568578 5.440890 5.161851 6.147696 5.426328 4.648540 5.030262 5.055169 3.407592 3.846679 2.141623 5.376228 3.391726 1.080666 4.658017 2.152082 6.393886 6.223759 5.516530 6.080115 4.600629 4.527390 6.053262 2.435458 4.288490 0.000000 5.179278 5.541190 6.182596 7.175518 7.801643 8.635418 5.908351 2.121796 3.206944 2.135210 3.719300 2.822206 4.798835 3.415566 4.090475 3.165596 6.644585 4.508934 3.674811 1.078353 4.312193 7.931609 3.119700 4.400433 3.674767 2.517493 4.644048 5.298434 3.177796 5.339886 4.042291 0.000000 6.277696 7.583630 2.597644 2.626320 2.002194 2.001989 3.297507 7.949300 8.448351 9.506266 5.533889 6.908935 4.551316 5.476075 5.826900 5.670829 2.183814 6.331632 6.186639 8.627535 6.490946 1.090798 9.342501 5.714698 7.267877 7.046247 4.641599 5.088767 5.778320 6.879675 6.640636 8.625232 0.000000 4.286600 7.158964 8.240701 9.135157 8.549392 9.473135 7.123335 3.096063 2.083996 2.134043 4.934991 4.425108 6.417067 4.948989 4.647580 5.771464 8.267061 5.240705 6.271511 3.103651 6.019583 9.105951 1.078600 4.629181 4.735170 5.147195 6.955405 6.674281 6.311318 5.411839 7.097809 4.132337 10.052659 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2790195 0.1619030 0.1296097 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.395173 0.000000 4.891284 5.612864 0.000000 5.901327 7.762602 2.184350 0.000000 3.865393 5.935771 2.771896 3.545613 0.000000 5.090518 8.017423 3.541498 2.792978 2.204305 0.000000 3.731442 6.636340 2.258850 2.255044 2.749437 2.751739 0.000000 4.271526 6.742095 5.944742 6.669182 6.817805 7.474162 4.866958 0.000000 4.155300 7.475434 6.790672 7.360217 7.200603 7.753292 5.375134 1.361204 0.000000 5.048205 6.671344 7.562533 8.626596 8.202646 9.210654 6.726437 2.193423 2.261518 0.000000 3.162778 6.084978 3.668022 4.300847 4.518658 5.059779 2.401410 2.475575 3.158734 4.379083 0.000000 4.325469 6.827548 4.859307 5.348193 6.045624 6.460806 3.761119 1.457445 2.462076 3.609133 1.540038 0.000000 4.118621 6.764441 2.823428 2.885738 4.099657 4.154353 1.463370 3.801452 4.506166 5.830597 1.527174 2.500769 0.000000 2.765606 4.567178 3.347930 4.712265 4.147551 5.326960 2.906489 2.988927 3.785117 4.288539 1.518461 2.547366 2.514297 0.000000 1.768166 4.011295 3.906941 5.403372 3.800105 5.340790 3.456333 3.770202 4.208010 4.579024 2.569498 3.691862 3.560848 1.398369 0.000000 4.038304 4.014989 3.292761 4.960428 4.789881 6.078431 3.685567 3.555084 4.644236 4.634481 2.527447 3.077835 3.136657 1.401060 2.382505 0.000000 4.637478 6.603517 1.377605 1.380172 2.362278 2.367882 1.333093 5.958907 6.599425 7.757639 3.500757 4.801196 2.402567 3.644781 4.133610 4.049941 0.000000 2.691980 2.719883 4.378433 6.206841 4.190185 6.090741 4.524711 4.800082 5.294037 5.157386 3.856551 4.855748 4.734099 2.448273 1.393906 2.777314 4.901499 0.000000 4.542748 2.731043 3.828519 5.815510 5.118152 6.755336 4.701557 4.625721 5.648737 5.204644 3.823538 4.393898 4.413832 2.445952 2.776057 1.388492 4.827194 2.423733 0.000000 4.798590 6.220403 6.484361 7.527498 7.459286 8.400668 5.785214 1.342863 2.208583 1.327957 3.413380 2.520746 4.763519 3.374704 4.015343 3.560841 6.744340 4.706319 4.314641 0.000000 3.988452 1.763073 4.325880 6.372672 4.831466 6.744533 5.035689 5.139312 5.908288 5.430198 4.321950 5.116060 5.057974 2.804117 2.387886 2.387325 5.191581 1.387129 1.390285 4.817171 0.000000 4.772046 6.847894 2.354641 2.364908 1.365122 1.365178 2.365862 7.061390 7.532186 8.709226 4.609488 6.050940 3.747700 4.562011 4.606135 5.095293 1.538393 5.178828 5.623847 7.827290 5.646863 0.000000 4.631886 7.390555 7.661418 8.468623 8.003062 8.793599 6.443764 2.094327 1.321831 1.361758 4.178969 3.495322 5.627054 4.424403 4.626536 5.127193 7.613676 5.452323 5.886859 2.098950 6.013513 8.486438 0.000000 2.579105 6.551167 4.277593 4.697760 4.480445 4.893012 2.560141 2.694348 2.875585 4.468517 1.089541 2.130311 2.117674 2.143343 2.658546 3.415972 3.833873 4.049777 4.587088 3.770665 4.815553 4.683342 3.958825 0.000000 4.912165 7.886199 5.390154 5.450161 6.511912 6.574779 3.999825 2.073322 2.657461 4.227123 2.168076 1.089919 2.707033 3.481846 4.564655 4.090771 5.104195 5.815355 5.439733 3.289695 6.157333 6.363648 3.857843 2.448159 0.000000 5.100986 6.717240 4.793274 5.396528 6.429956 6.909394 4.160577 2.062218 3.309819 3.926622 2.193571 1.089576 2.794866 2.831820 4.140001 2.835535 4.975328 5.118912 4.111796 2.654781 5.083013 6.349496 4.141133 3.056691 1.766012 0.000000 4.883601 6.595991 2.460929 2.730108 4.457357 4.626020 2.103304 4.185368 5.126899 6.148698 2.184323 2.829470 1.089767 2.768816 3.975766 2.869141 2.482940 4.947570 4.091158 4.951642 4.970942 3.993107 6.162011 3.047100 3.152609 2.688359 0.000000 4.762508 7.836493 3.692132 3.116451 4.810598 4.392154 2.063548 4.061528 4.608125 6.214393 2.174233 2.712545 1.089694 3.467854 4.478301 4.131942 3.012548 5.729257 5.453358 5.190642 6.115169 4.288181 5.848105 2.466157 2.461636 3.094531 1.779719 0.000000 4.909566 4.860256 3.423631 4.830206 5.403008 6.408176 3.886613 3.591363 4.838365 4.880355 2.708502 2.873940 3.027519 2.147049 3.368981 1.083311 4.194051 3.860503 2.129357 3.645428 3.364168 5.456316 5.414487 3.756116 3.792936 2.284556 2.469077 3.897186 0.000000 2.804326 2.863728 5.153376 6.932897 4.426206 6.423581 5.223390 5.590267 5.890189 5.724653 4.724634 5.763802 5.607351 3.423804 2.156217 3.858445 5.578666 1.081142 3.405045 5.478353 2.153587 5.592538 5.935674 4.730857 6.679165 6.118318 5.911527 6.563762 4.941630 0.000000 5.624596 2.878962 4.308292 6.304229 5.909737 7.512135 5.495806 5.326060 6.451141 5.802183 4.679702 5.067098 5.125837 3.423110 3.858032 2.152348 5.464286 3.404400 1.081984 4.875276 2.155662 6.310342 6.633731 5.535785 6.095274 4.579409 4.608566 6.135752 2.456919 4.300129 0.000000 5.316618 5.796149 6.273752 7.471261 7.564365 8.604271 5.944027 2.129026 3.234905 2.154591 3.696857 2.842676 4.880355 3.420096 4.200972 3.165544 6.735597 4.696520 3.778117 1.078229 4.492790 7.888648 3.156271 4.303033 3.719898 2.558674 4.831982 5.413026 3.097705 5.561264 4.139901 0.000000 5.727233 7.102977 2.613259 2.624294 2.014366 2.014399 3.305535 7.967944 8.523529 9.593281 5.520095 6.917769 4.575321 5.355690 5.412775 5.676331 2.188799 5.796672 6.046528 8.664510 6.091458 1.089731 9.455324 5.699210 7.257856 7.098920 4.616991 5.123293 5.982211 6.185582 6.597072 8.628068 0.000000 5.049925 8.067923 8.553115 9.315060 8.644108 9.411820 7.219763 3.134522 2.100411 2.153080 5.067759 4.482464 6.506162 5.317336 5.328875 6.105702 8.428515 6.101542 6.798666 3.140865 6.779253 9.195561 1.078815 4.681200 4.731318 5.189867 7.122749 6.672131 6.457752 6.432153 7.573798 4.169735 10.195212 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2569010 0.1690097 0.1293493 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= 603 603 603 603 603 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2376.2989973314 34 34 34 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 -0.0421652709 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 611 A 588 A 588 950 611 94 94 2379.4590113415 34 34 34 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 -0.0422991038 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 611 A 588 A 588 950 611 94 94 2378.1313734092 34 34 34 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 -0.0419892314 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 611 A 588 A 588 950 611 94 94 2378.8635364586 34 34 34 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 -0.0419641241 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 611 A 588 A 588 950 611 94 94 2381.8244869689 34 34 34 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 -0.0420568236 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 611 A 588 A 588 950 611 94 94 2384.6691632972 34 34 34 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 -0.0421312684 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 611 A 588 A 588 950 611 94 94 2386.7711526054 34 34 34 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 -0.0422067105 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 611 A 588 A 588 950 611 94 94 2386.6197937147 34 34 34 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 -0.0422163284 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 611 A 588 A 588 950 611 94 94 2385.9788238547 34 34 34 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 -0.0421970079 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 611 A 588 A 588 950 611 94 94 2387.0320103017 34 34 34 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 -0.0422374368 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 611 A 588 A 588 950 611 94 94 2387.8307855699 34 34 34 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 -0.0422704993 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 611 A 588 A 588 950 611 94 94 2387.5294957416 34 34 34 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 -0.0422597971 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 611 A 588 A 588 950 611 94 94 2387.7823042743 34 34 34 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 -0.0422692620 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= 588 RedAO= T EigKep= 1.04D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.00D-07 NBFU= 586 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= 603 603 603 603 603 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24206249848 -2061.40543815082 -0.163375652332 -2061.65142653854 -0.245988387721 -2061.66287352398 -0.011446985438 -2061.67040681412 -0.007533290143 -2061.67078985997 -0.000383045855 -2061.67083256247 -0.000042702496 -2061.67083484955 -0.000002287081 -2061.67083512923 -0.000000279678 -2061.67083517886 -0.000000049634 -2061.67083518059 -0.000000001723 -2061.67083518107 -0.000000000483 -2061.67083518085 0.000000000223 -2061.67083518095 -0.000000000104 -2061.67083518 14 2.056146855583e+03 -9.678193604313e+03 3.154908287582e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. -1.27167616e+00 -6.38893039e-01 -2.61842639e+00 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 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001269337 -0.003570548 -0.014995567 -0.008597537 0.012396749 0.002373784 -0.008297895 0.009111090 0.007587655 0.009894799 -0.004842191 0.009065321 -0.007493470 0.004903075 -0.007499433 0.007663145 -0.006014227 -0.006073244 0.001971389 0.001822166 -0.010969678 0.007811805 -0.000397846 0.010051304 0.007189960 -0.007839435 -0.015414632 -0.015259399 0.002864968 0.000773895 0.001279388 -0.001105726 -0.002680663 0.006812579 -0.004386063 0.005776114 -0.003540592 -0.010800986 0.008594125 0.001683222 -0.000589049 0.000973363 -0.000969907 0.002502125 0.006276500 0.001368449 -0.001110781 0.005368109 -0.000736920 -0.002678872 -0.004673123 -0.002471820 0.002833789 -0.004001805 0.000547523 0.000733338 0.004792499 0.001522094 0.004752234 0.016597446 0.004278501 -0.006180635 -0.001355650 0.003532145 0.005473217 0.005648465 -0.012187714 -0.002336725 -0.014289912 0.000298803 0.000781794 0.000610957 0.000213008 -0.000940516 -0.001126453 -0.000521203 0.001208292 0.000279989 0.001474131 0.003124807 -0.001204448 0.001013056 0.000274547 -0.001010043 0.000456742 -0.000870457 -0.000276081 -0.000149046 0.000163725 -0.000322938 -0.000506421 0.000878287 0.000760368 0.001108577 0.000405731 -0.000228598 -0.000438286 -0.000404597 0.001168478 -0.000218444 -0.000161280 -0.000576107 0.016597446 0.005715751 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67622680216 -2061.67624042532 -0.000013623153 -2061.67624048263 -0.000000057308 -2061.67624056473 -0.000000082106 -2061.67624056976 -0.000000005032 -2061.67624057027 -0.000000000505 -2061.67624057039 -0.000000000123 -2061.67624057047 -0.000000000077 -2061.67624057044 0.000000000029 -2061.67624057 9 2.055410773237e+03 -9.642182102973e+03 3.137345480754e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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) PT106958.700S Tue Aug 24 20:09:36 2021 -9.25439816e-01 -7.27607221e-01 -2.77170603e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6762406 7.024E-9 9.436E-6 -12.1852705,3.1762566,9.0090139,-3.0203651,2.3283123,-7.0769455 C01 [X(C13H11Cl2F4N3O1)] 1.4149222 -0.614755 2.5861703 0.000002241 0.000000073 0.000011390 0.000003298 -0.000010273 -0.000001340 0.000013758 0.000007257 -0.000003595 0.000022666 0.000000593 0.000010200 -0.000002685 -0.000004046 -0.000000024 -0.000009803 0.000003318 0.000006336 0.000009027 0.000021518 -0.000013567 -0.000001182 0.000013149 -0.000011183 0.000006804 -0.000003715 0.000004424 -0.000001269 -0.000011693 -0.000002551 0.000017872 0.000009814 -0.000001489 -0.000007580 -0.000015384 0.000003558 -0.000019241 -0.000011243 0.000009591 -0.000005044 -0.000002184 0.000000347 0.000001139 -0.000008256 -0.000016349 0.000006301 0.000003601 0.000003165 -0.000047531 -0.000005634 -0.000016331 0.000001679 -0.000006346 0.000008773 0.000001518 -0.000008537 -0.000001114 0.000006301 -0.000005463 0.000024281 -0.000015233 0.000021354 -0.000001000 0.000017024 0.000008196 -0.000009675 -0.000006536 0.000001775 -0.000004927 0.000001858 -0.000000923 -0.000002830 0.000002851 -0.000002578 0.000004022 0.000002292 0.000005108 0.000000403 0.000000801 -0.000002282 0.000001648 -0.000000047 0.000002470 -0.000001435 0.000001118 -0.000000986 -0.000000719 -0.000002984 -0.000000929 -0.000001895 -0.000000823 -0.000000425 0.000001480 0.000002053 0.000002721 -0.000000286 -0.000002264 0.000003987 -0.000001171 0.000001619 -0.000004040 0.000001865 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-303 PAULAPLA Optimization tetraconazole CONF303 water EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF303 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 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 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/tetraconazole/water/CONF303/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7682 1.7631 1.3776 1.3802 1.3651 1.3652 1.4634 1.3331 1.3612 1.4574 1.3429 1.3218 1.328 1.3618 1.54 1.5272 1.5185 1.0895 1.0899 1.0896 1.0898 1.0897 1.3984 1.4011 1.3939 1.3885 1.0833 1.5384 1.3871 1.0811 1.3903 1.082 1.0782 1.0897 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 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.3672 121.6975 109.5223 128.3137 102.6178 102.5801 109.238 112.7898 106.9687 111.2865 106.8599 109.4372 111.3269 108.092 107.2426 109.8682 111.9207 108.2475 106.8159 110.0761 106.9417 112.084 111.2738 109.4891 123.4553 119.8732 116.6561 121.2683 116.2136 122.5179 122.523 119.0349 118.4401 104.7586 112.8702 107.5753 112.416 108.128 110.755 118.3264 120.67 121.0034 118.4376 120.6999 120.8622 110.42 122.7576 126.82 118.9183 119.5436 121.538 107.6755 108.7506 109.775 109.1298 109.7737 111.6442 114.8492 121.7471 123.4029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 132.0706 10.1581 -108.701 -55.098 63.1359 -175.7829 -173.7198 -0.9453 74.4694 -46.2856 -162.7925 -96.8409 142.4041 25.8972 1.0858 -179.4407 173.247 -7.2796 0.5269 -179.146 -0.7053 179.8478 0.0926 179.7594 -176.3017 -56.5951 63.6903 59.3873 179.0939 -60.6208 -60.9829 58.7237 179.0091 171.4181 -67.9436 55.0364 -63.3935 57.2447 -179.7753 56.0295 176.6678 -60.3522 -125.5129 55.9657 111.3081 -67.2133 -6.5685 174.9101 0.9452 -178.8907 179.5106 -0.3253 178.9729 -0.5085 0.3532 -179.1282 -179.7301 0.1379 0.1135 179.9815 -0.1677 -179.9735 179.3166 -0.4891 -64.9109 177.8868 56.3609 -177.547 65.2508 -56.2752 58.8688 -58.3334 -179.8593 179.9759 0.0899 0.1084 -179.7776 -179.949 -0.0637 -0.1436 179.7417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00016 0.00277 0.00312 0.00360 0.00408 0.00554 0.00728 0.01047 0.01310 0.01655 0.01715 0.02038 0.02202 0.02368 0.02467 0.02667 0.02901 0.03115 0.03727 0.04249 0.04466 0.04582 0.04864 0.04924 0.05218 0.05787 0.05814 0.06954 0.07259 0.07269 0.08323 0.09159 0.10123 0.10319 0.11135 0.11406 0.11918 0.11989 0.12186 0.12536 0.13663 0.14988 0.15023 0.15333 0.16041 0.16837 0.17166 0.18010 0.18444 0.19701 0.20107 0.20281 0.20873 0.21601 0.21943 0.22395 0.22508 0.23884 0.24686 0.25061 0.25151 0.25378 0.26367 0.26957 0.27806 0.29535 0.30993 0.32195 0.32969 0.33140 0.33564 0.33998 0.34168 0.34574 0.34718 0.34867 0.35370 0.35840 0.36281 0.36531 0.36672 0.36745 0.37167 0.37375 0.37517 0.39634 0.41652 0.41681 0.42993 0.44349 0.46525 0.48459 0.48888 0.50715 0.51002 0.54647 Angle between quadratic step and forces= 82.04 degrees. 1 2 3 0.01434200 0.00009778 0.00000000 0.00007035 0.00000032 0.00000032 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 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 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 3.34135 3.33172 2.60330 2.60815 2.57971 2.57981 2.76537 2.51918 2.57230 2.75417 2.53764 2.49790 2.50947 2.57335 2.91025 2.88594 2.86948 2.05893 2.05965 2.05900 2.05936 2.05922 2.64253 2.64762 2.63410 2.62387 2.04716 2.90714 2.62129 2.04306 2.62726 2.04465 2.03756 2.05929 2.03866 2.06590 2.12402 1.91153 2.23950 1.79102 1.79036 1.90656 1.96855 1.86696 1.94232 1.86506 1.91004 1.94302 1.88656 1.87174 1.91756 1.95338 1.88928 1.86429 1.92119 1.86649 1.95623 1.94209 1.91095 2.15470 2.09218 2.03603 2.11653 2.02831 2.13834 2.13843 2.07755 2.06717 1.82838 1.96996 1.87754 1.96203 1.88719 1.93304 2.06519 2.10609 2.11191 2.06713 2.10661 2.10944 1.92719 2.14252 2.21343 2.07552 2.08643 2.12124 1.87929 1.89806 1.91593 1.90468 1.91591 1.94856 2.00450 2.12489 2.15379 2.30507 0.17729 -1.89719 -0.96164 1.10193 -3.06799 -3.03198 -0.01650 1.29974 -0.80784 -2.84127 -1.69019 2.48542 0.45199 0.01895 -3.13183 3.02373 -0.12705 0.00920 -3.12669 -0.01231 3.13894 0.00162 3.13739 -3.07704 -0.98777 1.11161 1.03650 3.12578 -1.05803 -1.06435 1.02492 3.12430 2.99181 -1.18584 0.96057 -1.10643 0.99911 -3.13767 0.97790 3.08343 -1.05334 -2.19061 0.97679 1.94269 -1.17309 -0.11464 3.05276 0.01650 -3.12223 3.13305 -0.00568 3.12367 -0.00888 0.00616 -3.12638 -3.13688 0.00241 0.00198 3.14127 -0.00293 -3.14113 3.12967 -0.00854 -1.13291 3.10471 0.98368 -3.09878 1.13884 -0.98219 1.02746 -1.01811 -3.13914 3.14117 0.00157 0.00189 -3.13771 -3.14070 -0.00111 -0.00251 3.13708 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 -0.00007 0.00019 0.00006 -0.00008 -0.00001 -0.00003 -0.00009 -0.00021 -0.00020 -0.00005 0.00009 0.00008 -0.00003 -0.00010 -0.00000 -0.00010 -0.00002 0.00007 -0.00002 0.00006 0.00002 0.00008 -0.00005 -0.00002 0.00006 -0.00002 0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00080 0.00034 0.00017 -0.00007 -0.00006 0.00001 -0.00155 0.00106 0.00029 -0.00046 0.00082 -0.00013 0.00102 0.00070 -0.00087 -0.00061 0.00004 -0.00028 0.00085 -0.00017 0.00003 -0.00100 0.00017 0.00018 -0.00036 0.00030 0.00003 0.00001 0.00007 -0.00008 0.00002 -0.00011 0.00010 -0.00006 -0.00016 0.00007 0.00000 -0.00029 0.00041 0.00007 0.00002 -0.00009 -0.00001 -0.00003 0.00004 -0.00011 0.00012 -0.00001 -0.00002 0.00005 -0.00002 0.00004 0.00014 0.00003 -0.00011 -0.00001 -0.00009 -0.00001 -0.00004 0.00005 0.00129 0.00208 0.00194 -0.00433 -0.00452 -0.00461 -0.00288 0.00046 -0.01193 -0.01226 -0.01183 -0.01598 -0.01631 -0.01588 -0.00046 -0.00025 0.00320 0.00341 -0.00033 -0.00025 0.00025 0.00002 0.00006 -0.00002 -0.00874 -0.00761 -0.00835 -0.00774 -0.00661 -0.00735 -0.00840 -0.00727 -0.00802 -0.00038 -0.00063 -0.00100 -0.00047 -0.00072 -0.00109 -0.00038 -0.00063 -0.00100 -0.01271 -0.01107 -0.01110 -0.00947 -0.01176 -0.01013 0.00147 0.00156 -0.00011 -0.00002 -0.00156 -0.00165 -0.00003 -0.00012 0.00016 0.00024 0.00008 0.00016 0.00002 -0.00021 0.00011 -0.00012 0.00008 0.00001 0.00015 0.00026 0.00019 0.00033 0.00019 0.00012 0.00026 -0.00009 -0.00009 -0.00017 -0.00016 0.00004 0.00004 0.00028 0.00027 -0.00019 -0.00007 0.00019 0.00006 -0.00008 -0.00001 -0.00003 -0.00009 -0.00021 -0.00020 -0.00005 0.00009 0.00008 -0.00004 -0.00010 -0.00000 -0.00010 -0.00002 0.00007 -0.00002 0.00006 0.00002 0.00008 -0.00005 -0.00002 0.00006 -0.00002 0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00080 0.00034 0.00017 -0.00008 -0.00006 0.00001 -0.00155 0.00106 0.00029 -0.00045 0.00082 -0.00013 0.00102 0.00070 -0.00087 -0.00061 0.00004 -0.00028 0.00085 -0.00017 0.00003 -0.00100 0.00017 0.00018 -0.00036 0.00030 0.00003 0.00001 0.00007 -0.00008 0.00002 -0.00011 0.00010 -0.00006 -0.00016 0.00007 0.00000 -0.00029 0.00041 0.00007 0.00002 -0.00009 -0.00001 -0.00003 0.00004 -0.00011 0.00012 -0.00001 -0.00002 0.00005 -0.00002 0.00004 0.00014 0.00003 -0.00011 -0.00001 -0.00009 -0.00001 -0.00004 0.00005 0.00129 0.00208 0.00194 -0.00433 -0.00452 -0.00461 -0.00288 0.00046 -0.01193 -0.01226 -0.01183 -0.01598 -0.01631 -0.01588 -0.00046 -0.00025 0.00320 0.00341 -0.00033 -0.00025 0.00025 0.00002 0.00006 -0.00002 -0.00874 -0.00761 -0.00835 -0.00774 -0.00661 -0.00735 -0.00840 -0.00727 -0.00802 -0.00038 -0.00063 -0.00100 -0.00047 -0.00072 -0.00109 -0.00038 -0.00063 -0.00100 -0.01271 -0.01107 -0.01110 -0.00947 -0.01176 -0.01013 0.00147 0.00156 -0.00011 -0.00002 -0.00156 -0.00165 -0.00003 -0.00012 0.00016 0.00024 0.00008 0.00016 0.00002 -0.00021 0.00011 -0.00012 0.00008 0.00001 0.00015 0.00026 0.00019 0.00033 0.00019 0.00012 0.00026 -0.00009 -0.00009 -0.00017 -0.00016 0.00004 0.00004 0.00028 0.00027 3.34116 3.33166 2.60348 2.60821 2.57963 2.57980 2.76534 2.51909 2.57210 2.75398 2.53759 2.49799 2.50956 2.57331 2.91015 2.88594 2.86937 2.05891 2.05972 2.05898 2.05942 2.05925 2.64261 2.64757 2.63408 2.62393 2.04714 2.90716 2.62133 2.04307 2.62723 2.04467 2.03754 2.05929 2.03867 2.06510 2.12436 1.91170 2.23942 1.79096 1.79037 1.90501 1.96961 1.86725 1.94186 1.86588 1.90991 1.94404 1.88726 1.87086 1.91695 1.95342 1.88899 1.86514 1.92102 1.86651 1.95523 1.94227 1.91112 2.15434 2.09248 2.03606 2.11654 2.02838 2.13826 2.13845 2.07744 2.06726 1.82832 1.96980 1.87762 1.96203 1.88690 1.93345 2.06526 2.10611 2.11182 2.06711 2.10659 2.10948 1.92708 2.14265 2.21342 2.07549 2.08648 2.12121 1.87934 1.89820 1.91596 1.90457 1.91590 1.94847 2.00449 2.12485 2.15383 2.30636 0.17937 -1.89525 -0.96597 1.09741 -3.07260 -3.03486 -0.01603 1.28780 -0.82010 -2.85310 -1.70617 2.46911 0.43611 0.01849 -3.13208 3.02693 -0.12364 0.00887 -3.12693 -0.01207 3.13896 0.00168 3.13737 -3.08578 -0.99538 1.10325 1.02877 3.11917 -1.06538 -1.07275 1.01765 3.11628 2.99143 -1.18647 0.95956 -1.10690 0.99839 -3.13876 0.97752 3.08280 -1.05434 -2.20332 0.96571 1.93159 -1.18256 -0.12640 3.04263 0.01796 -3.12068 3.13294 -0.00570 3.12211 -0.01052 0.00613 -3.12649 -3.13672 0.00265 0.00206 3.14143 -0.00290 -3.14134 3.12978 -0.00866 -1.13283 3.10472 0.98384 -3.09852 1.13903 -0.98185 1.02764 -1.01799 -3.13887 3.14108 0.00148 0.00172 -3.13787 -3.14066 -0.00108 -0.00223 3.13735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.056497 0.014342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.669363e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2387.7823042743 34 34 34 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 -0.0422692620 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.395173 0.000000 4.891284 5.612864 0.000000 5.901327 7.762602 2.184350 0.000000 3.865393 5.935771 2.771896 3.545613 0.000000 5.090518 8.017423 3.541498 2.792978 2.204305 0.000000 3.731442 6.636340 2.258850 2.255044 2.749437 2.751739 0.000000 4.271526 6.742095 5.944742 6.669182 6.817805 7.474162 4.866958 0.000000 4.155300 7.475434 6.790672 7.360217 7.200603 7.753292 5.375134 1.361204 0.000000 5.048205 6.671344 7.562533 8.626596 8.202646 9.210654 6.726437 2.193423 2.261518 0.000000 3.162778 6.084978 3.668022 4.300847 4.518658 5.059779 2.401410 2.475575 3.158734 4.379083 0.000000 4.325469 6.827548 4.859307 5.348193 6.045624 6.460806 3.761119 1.457445 2.462076 3.609133 1.540038 0.000000 4.118621 6.764441 2.823428 2.885738 4.099657 4.154353 1.463370 3.801452 4.506166 5.830597 1.527174 2.500769 0.000000 2.765606 4.567178 3.347930 4.712265 4.147551 5.326960 2.906489 2.988927 3.785117 4.288539 1.518461 2.547366 2.514297 0.000000 1.768166 4.011295 3.906941 5.403372 3.800105 5.340790 3.456333 3.770202 4.208010 4.579024 2.569498 3.691862 3.560848 1.398369 0.000000 4.038304 4.014989 3.292761 4.960428 4.789881 6.078431 3.685567 3.555084 4.644236 4.634481 2.527447 3.077835 3.136657 1.401060 2.382505 0.000000 4.637478 6.603517 1.377605 1.380172 2.362278 2.367882 1.333093 5.958907 6.599425 7.757639 3.500757 4.801196 2.402567 3.644781 4.133610 4.049941 0.000000 2.691980 2.719883 4.378433 6.206841 4.190185 6.090741 4.524711 4.800082 5.294037 5.157386 3.856551 4.855748 4.734099 2.448273 1.393906 2.777314 4.901499 0.000000 4.542748 2.731043 3.828519 5.815510 5.118152 6.755336 4.701557 4.625721 5.648737 5.204644 3.823538 4.393898 4.413832 2.445952 2.776057 1.388492 4.827194 2.423733 0.000000 4.798590 6.220403 6.484361 7.527498 7.459286 8.400668 5.785214 1.342863 2.208583 1.327957 3.413380 2.520746 4.763519 3.374704 4.015343 3.560841 6.744340 4.706319 4.314641 0.000000 3.988452 1.763073 4.325880 6.372672 4.831466 6.744533 5.035689 5.139312 5.908288 5.430198 4.321950 5.116060 5.057974 2.804117 2.387886 2.387325 5.191581 1.387129 1.390285 4.817171 0.000000 4.772046 6.847894 2.354641 2.364908 1.365122 1.365178 2.365862 7.061390 7.532186 8.709226 4.609488 6.050940 3.747700 4.562011 4.606135 5.095293 1.538393 5.178828 5.623847 7.827290 5.646863 0.000000 4.631886 7.390555 7.661418 8.468623 8.003062 8.793599 6.443764 2.094327 1.321831 1.361758 4.178969 3.495322 5.627054 4.424403 4.626536 5.127193 7.613676 5.452323 5.886859 2.098950 6.013513 8.486438 0.000000 2.579105 6.551167 4.277593 4.697760 4.480445 4.893012 2.560141 2.694348 2.875585 4.468517 1.089541 2.130311 2.117674 2.143343 2.658546 3.415972 3.833873 4.049777 4.587088 3.770665 4.815553 4.683342 3.958825 0.000000 4.912165 7.886199 5.390154 5.450161 6.511912 6.574779 3.999825 2.073322 2.657461 4.227123 2.168076 1.089919 2.707033 3.481846 4.564655 4.090771 5.104195 5.815355 5.439733 3.289695 6.157333 6.363648 3.857843 2.448159 0.000000 5.100986 6.717240 4.793274 5.396528 6.429956 6.909394 4.160577 2.062218 3.309819 3.926622 2.193571 1.089576 2.794866 2.831820 4.140001 2.835535 4.975328 5.118912 4.111796 2.654781 5.083013 6.349496 4.141133 3.056691 1.766012 0.000000 4.883601 6.595991 2.460929 2.730108 4.457357 4.626020 2.103304 4.185368 5.126899 6.148698 2.184323 2.829470 1.089767 2.768816 3.975766 2.869141 2.482940 4.947570 4.091158 4.951642 4.970942 3.993107 6.162011 3.047100 3.152609 2.688359 0.000000 4.762508 7.836493 3.692132 3.116451 4.810598 4.392154 2.063548 4.061528 4.608125 6.214393 2.174233 2.712545 1.089694 3.467854 4.478301 4.131942 3.012548 5.729257 5.453358 5.190642 6.115169 4.288181 5.848105 2.466157 2.461636 3.094531 1.779719 0.000000 4.909566 4.860256 3.423631 4.830206 5.403008 6.408176 3.886613 3.591363 4.838365 4.880355 2.708502 2.873940 3.027519 2.147049 3.368981 1.083311 4.194051 3.860503 2.129357 3.645428 3.364168 5.456316 5.414487 3.756116 3.792936 2.284556 2.469077 3.897186 0.000000 2.804326 2.863728 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6.091458 1.089731 9.455324 5.699210 7.257856 7.098920 4.616991 5.123293 5.982211 6.185582 6.597072 8.628068 0.000000 5.049925 8.067923 8.553115 9.315060 8.644108 9.411820 7.219763 3.134522 2.100411 2.153080 5.067759 4.482464 6.506162 5.317336 5.328875 6.105702 8.428515 6.101542 6.798666 3.140865 6.779253 9.195561 1.078815 4.681200 4.731318 5.189867 7.122749 6.672131 6.457752 6.432153 7.573798 4.169735 10.195212 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2569010 0.1690097 0.1293493 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= 588 RedAO= T EigKep= 1.04D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.00D-07 NBFU= 586 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= 603 603 603 603 603 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67624057037 -2061.67624057 1 2.055410772754e+03 -9.642182100578e+03 3.137345478843e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10525 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.11D+02 6.73D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 3.37D+01 1.11D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.06D-01 4.22D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.35D-03 3.37D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 4.75D-06 2.14D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.09D-08 1.04D-05. 52 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.71D-11 3.61D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.31D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 7.63D-15 Solved reduced A of dimension 665 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.001 17.247 309.152 7.010 -16.658 284.981 240.021 25.162 332.478 7.447 -20.905 316.414 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80644.900S Tue Aug 24 21:05:45 2021 -9.25439830e-01 -7.27607112e-01 -2.77170620e+00 2.33000646e+02 1.72473204e+01 3.09152292e+02 7.00990332e+00 -1.66580492e+01 2.84980894e+02 -14.6350 -12.8746 -11.8022 0.0016 0.0017 0.0019 6.2253 18.6284 22.8869 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.6760 17.7258 22.6322 28.2752 37.8959 52.1951 70.2126 80.1182 96.2643 120.7444 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0.000021328 -0.000000992 0.000017020 0.000008200 -0.000009670 -0.000006528 0.000001769 -0.000004937 0.000001858 -0.000000921 -0.000002829 0.000002850 -0.000002576 0.000004022 0.000002292 0.000005108 0.000000403 0.000000801 -0.000002282 0.000001646 -0.000000050 0.000002476 -0.000001434 0.000001117 -0.000000986 -0.000000721 -0.000002984 -0.000000929 -0.000001901 -0.000000822 -0.000000428 0.000001476 0.000002051 0.000002724 -0.000000282 -0.000002264 0.000003985 -0.000001173 0.000001618 -0.000004039 0.000001867 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF303/o #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 tetraconazole CONF303 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 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 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 611 A 588 A 588 950 611 94 94 2387.7823042743 34 34 34 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 -0.0422692620 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395173 0.000000 4.891284 5.612864 0.000000 5.901327 7.762602 2.184350 0.000000 3.865393 5.935771 2.771896 3.545613 0.000000 5.090518 8.017423 3.541498 2.792978 2.204305 0.000000 3.731442 6.636340 2.258850 2.255044 2.749437 2.751739 0.000000 4.271526 6.742095 5.944742 6.669182 6.817805 7.474162 4.866958 0.000000 4.155300 7.475434 6.790672 7.360217 7.200603 7.753292 5.375134 1.361204 0.000000 5.048205 6.671344 7.562533 8.626596 8.202646 9.210654 6.726437 2.193423 2.261518 0.000000 3.162778 6.084978 3.668022 4.300847 4.518658 5.059779 2.401410 2.475575 3.158734 4.379083 0.000000 4.325469 6.827548 4.859307 5.348193 6.045624 6.460806 3.761119 1.457445 2.462076 3.609133 1.540038 0.000000 4.118621 6.764441 2.823428 2.885738 4.099657 4.154353 1.463370 3.801452 4.506166 5.830597 1.527174 2.500769 0.000000 2.765606 4.567178 3.347930 4.712265 4.147551 5.326960 2.906489 2.988927 3.785117 4.288539 1.518461 2.547366 2.514297 0.000000 1.768166 4.011295 3.906941 5.403372 3.800105 5.340790 3.456333 3.770202 4.208010 4.579024 2.569498 3.691862 3.560848 1.398369 0.000000 4.038304 4.014989 3.292761 4.960428 4.789881 6.078431 3.685567 3.555084 4.644236 4.634481 2.527447 3.077835 3.136657 1.401060 2.382505 0.000000 4.637478 6.603517 1.377605 1.380172 2.362278 2.367882 1.333093 5.958907 6.599425 7.757639 3.500757 4.801196 2.402567 3.644781 4.133610 4.049941 0.000000 2.691980 2.719883 4.378433 6.206841 4.190185 6.090741 4.524711 4.800082 5.294037 5.157386 3.856551 4.855748 4.734099 2.448273 1.393906 2.777314 4.901499 0.000000 4.542748 2.731043 3.828519 5.815510 5.118152 6.755336 4.701557 4.625721 5.648737 5.204644 3.823538 4.393898 4.413832 2.445952 2.776057 1.388492 4.827194 2.423733 0.000000 4.798590 6.220403 6.484361 7.527498 7.459286 8.400668 5.785214 1.342863 2.208583 1.327957 3.413380 2.520746 4.763519 3.374704 4.015343 3.560841 6.744340 4.706319 4.314641 0.000000 3.988452 1.763073 4.325880 6.372672 4.831466 6.744533 5.035689 5.139312 5.908288 5.430198 4.321950 5.116060 5.057974 2.804117 2.387886 2.387325 5.191581 1.387129 1.390285 4.817171 0.000000 4.772046 6.847894 2.354641 2.364908 1.365122 1.365178 2.365862 7.061390 7.532186 8.709226 4.609488 6.050940 3.747700 4.562011 4.606135 5.095293 1.538393 5.178828 5.623847 7.827290 5.646863 0.000000 4.631886 7.390555 7.661418 8.468623 8.003062 8.793599 6.443764 2.094327 1.321831 1.361758 4.178969 3.495322 5.627054 4.424403 4.626536 5.127193 7.613676 5.452323 5.886859 2.098950 6.013513 8.486438 0.000000 2.579105 6.551167 4.277593 4.697760 4.480445 4.893012 2.560141 2.694348 2.875585 4.468517 1.089541 2.130311 2.117674 2.143343 2.658546 3.415972 3.833873 4.049777 4.587088 3.770665 4.815553 4.683342 3.958825 0.000000 4.912165 7.886199 5.390154 5.450161 6.511912 6.574779 3.999825 2.073322 2.657461 4.227123 2.168076 1.089919 2.707033 3.481846 4.564655 4.090771 5.104195 5.815355 5.439733 3.289695 6.157333 6.363648 3.857843 2.448159 0.000000 5.100986 6.717240 4.793274 5.396528 6.429956 6.909394 4.160577 2.062218 3.309819 3.926622 2.193571 1.089576 2.794866 2.831820 4.140001 2.835535 4.975328 5.118912 4.111796 2.654781 5.083013 6.349496 4.141133 3.056691 1.766012 0.000000 4.883601 6.595991 2.460929 2.730108 4.457357 4.626020 2.103304 4.185368 5.126899 6.148698 2.184323 2.829470 1.089767 2.768816 3.975766 2.869141 2.482940 4.947570 4.091158 4.951642 4.970942 3.993107 6.162011 3.047100 3.152609 2.688359 0.000000 4.762508 7.836493 3.692132 3.116451 4.810598 4.392154 2.063548 4.061528 4.608125 6.214393 2.174233 2.712545 1.089694 3.467854 4.478301 4.131942 3.012548 5.729257 5.453358 5.190642 6.115169 4.288181 5.848105 2.466157 2.461636 3.094531 1.779719 0.000000 4.909566 4.860256 3.423631 4.830206 5.403008 6.408176 3.886613 3.591363 4.838365 4.880355 2.708502 2.873940 3.027519 2.147049 3.368981 1.083311 4.194051 3.860503 2.129357 3.645428 3.364168 5.456316 5.414487 3.756116 3.792936 2.284556 2.469077 3.897186 0.000000 2.804326 2.863728 5.153376 6.932897 4.426206 6.423581 5.223390 5.590267 5.890189 5.724653 4.724634 5.763802 5.607351 3.423804 2.156217 3.858445 5.578666 1.081142 3.405045 5.478353 2.153587 5.592538 5.935674 4.730857 6.679165 6.118318 5.911527 6.563762 4.941630 0.000000 5.624596 2.878962 4.308292 6.304229 5.909737 7.512135 5.495806 5.326060 6.451141 5.802183 4.679702 5.067098 5.125837 3.423110 3.858032 2.152348 5.464286 3.404400 1.081984 4.875276 2.155662 6.310342 6.633731 5.535785 6.095274 4.579409 4.608566 6.135752 2.456919 4.300129 0.000000 5.316618 5.796149 6.273752 7.471261 7.564365 8.604271 5.944027 2.129026 3.234905 2.154591 3.696857 2.842676 4.880355 3.420096 4.200972 3.165544 6.735597 4.696520 3.778117 1.078229 4.492790 7.888648 3.156271 4.303033 3.719898 2.558674 4.831982 5.413026 3.097705 5.561264 4.139901 0.000000 5.727233 7.102977 2.613259 2.624294 2.014366 2.014399 3.305535 7.967944 8.523529 9.593281 5.520095 6.917769 4.575321 5.355690 5.412775 5.676331 2.188799 5.796672 6.046528 8.664510 6.091458 1.089731 9.455324 5.699210 7.257856 7.098920 4.616991 5.123293 5.982211 6.185582 6.597072 8.628068 0.000000 5.049925 8.067923 8.553115 9.315060 8.644108 9.411820 7.219763 3.134522 2.100411 2.153080 5.067759 4.482464 6.506162 5.317336 5.328875 6.105702 8.428515 6.101542 6.798666 3.140865 6.779253 9.195561 1.078815 4.681200 4.731318 5.189867 7.122749 6.672131 6.457752 6.432153 7.573798 4.169735 10.195212 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2569010 0.1690097 0.1293493 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= 588 RedAO= T EigKep= 1.04D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.00D-07 NBFU= 586 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= 603 603 603 603 603 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67624057051 -2061.67624057036 0.000000000143 -2061.67624057 2 2.055410772986e+03 -9.642182100248e+03 3.137345478281e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. PT1262.900S Tue Aug 24 21:06:44 2021 GINC-CIBELES2-303 PAULAPLA 24-Aug-2021 0 Wavefunction tetraconazole CONF303 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6762406 RMSD=3.394e-09 Dipole=1.4149222,-0.6147549,2.5861704 Quadrupole=-12.1852719,3.1762577,9.0090143,-3.0203663,2.3283122,-7.0769446 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.5794508785 0.0543597618 -2.4039281743 0 -2.580866688 3.7220982151 1.0092705609 0 2.4106695577 1.1719898579 1.3021124674 0 4.1963339191 -0.0627254124 1.0607256576 0 2.5896667562 1.9943871816 -1.3389153889 0 4.3974333982 0.7605035528 -1.6005858487 0 2.3874312689 -0.5049229656 -0.2111054259 0 -1.7810574597 -2.9438016642 0.3912642785 0 -2.030826703 -3.5041953947 -0.8238286648 0 -3.9469450604 -2.7452907641 0.1073091696 0 0.2749859699 -1.5840112568 0.1629459364 0 -0.4219874261 -2.7538962561 0.8821917878 0 1.720502868 -1.4859486476 0.6457767674 0 -0.4561539282 -0.2650470568 0.3404033687 0 -0.8668798951 0.5384960619 -0.7277995235 0 -0.7235541744 0.216810871 1.6285333017 0 3.1180153105 0.4484071946 0.3672936522 0 -1.5171705479 1.7573124257 -0.5418355824 0 -1.3693352792 1.4250473874 1.8544585189 0 -2.9283850083 -2.4879422669 0.9195751338 0 -1.759926366 2.1825065638 0.7560115959 0 3.650006175 1.4396744355 -0.6820051651 0 -3.3400472956 -3.3656510238 -0.9420779129 0 0.3120417456 -1.8384299457 -0.8958257508 0 0.1318508708 -3.6768350498 0.7108107113 0 -0.4869642999 -2.5896387009 1.9573534848 0 1.784004292 -1.1762092342 1.6886676334 0 2.246133221 -2.4314440859 0.5146908557 0 -0.4091639321 -0.3680855222 2.4844639284 0 -1.8215309608 2.355005006 -1.3897720009 0 -1.5605554056 1.7692055937 2.8622673316 0 -2.9743315975 -1.9951317247 1.8774920991 0 4.2519276278 2.2245511693 -0.2246509493 0 -3.8732008545 -3.7268246379 -1.8076076006 Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF303/o #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 tetraconazole CONF303 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 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 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 611 A 588 A 588 950 611 94 94 2387.7823042743 34 34 34 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 -0.0422692620 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395173 0.000000 4.891284 5.612864 0.000000 5.901327 7.762602 2.184350 0.000000 3.865393 5.935771 2.771896 3.545613 0.000000 5.090518 8.017423 3.541498 2.792978 2.204305 0.000000 3.731442 6.636340 2.258850 2.255044 2.749437 2.751739 0.000000 4.271526 6.742095 5.944742 6.669182 6.817805 7.474162 4.866958 0.000000 4.155300 7.475434 6.790672 7.360217 7.200603 7.753292 5.375134 1.361204 0.000000 5.048205 6.671344 7.562533 8.626596 8.202646 9.210654 6.726437 2.193423 2.261518 0.000000 3.162778 6.084978 3.668022 4.300847 4.518658 5.059779 2.401410 2.475575 3.158734 4.379083 0.000000 4.325469 6.827548 4.859307 5.348193 6.045624 6.460806 3.761119 1.457445 2.462076 3.609133 1.540038 0.000000 4.118621 6.764441 2.823428 2.885738 4.099657 4.154353 1.463370 3.801452 4.506166 5.830597 1.527174 2.500769 0.000000 2.765606 4.567178 3.347930 4.712265 4.147551 5.326960 2.906489 2.988927 3.785117 4.288539 1.518461 2.547366 2.514297 0.000000 1.768166 4.011295 3.906941 5.403372 3.800105 5.340790 3.456333 3.770202 4.208010 4.579024 2.569498 3.691862 3.560848 1.398369 0.000000 4.038304 4.014989 3.292761 4.960428 4.789881 6.078431 3.685567 3.555084 4.644236 4.634481 2.527447 3.077835 3.136657 1.401060 2.382505 0.000000 4.637478 6.603517 1.377605 1.380172 2.362278 2.367882 1.333093 5.958907 6.599425 7.757639 3.500757 4.801196 2.402567 3.644781 4.133610 4.049941 0.000000 2.691980 2.719883 4.378433 6.206841 4.190185 6.090741 4.524711 4.800082 5.294037 5.157386 3.856551 4.855748 4.734099 2.448273 1.393906 2.777314 4.901499 0.000000 4.542748 2.731043 3.828519 5.815510 5.118152 6.755336 4.701557 4.625721 5.648737 5.204644 3.823538 4.393898 4.413832 2.445952 2.776057 1.388492 4.827194 2.423733 0.000000 4.798590 6.220403 6.484361 7.527498 7.459286 8.400668 5.785214 1.342863 2.208583 1.327957 3.413380 2.520746 4.763519 3.374704 4.015343 3.560841 6.744340 4.706319 4.314641 0.000000 3.988452 1.763073 4.325880 6.372672 4.831466 6.744533 5.035689 5.139312 5.908288 5.430198 4.321950 5.116060 5.057974 2.804117 2.387886 2.387325 5.191581 1.387129 1.390285 4.817171 0.000000 4.772046 6.847894 2.354641 2.364908 1.365122 1.365178 2.365862 7.061390 7.532186 8.709226 4.609488 6.050940 3.747700 4.562011 4.606135 5.095293 1.538393 5.178828 5.623847 7.827290 5.646863 0.000000 4.631886 7.390555 7.661418 8.468623 8.003062 8.793599 6.443764 2.094327 1.321831 1.361758 4.178969 3.495322 5.627054 4.424403 4.626536 5.127193 7.613676 5.452323 5.886859 2.098950 6.013513 8.486438 0.000000 2.579105 6.551167 4.277593 4.697760 4.480445 4.893012 2.560141 2.694348 2.875585 4.468517 1.089541 2.130311 2.117674 2.143343 2.658546 3.415972 3.833873 4.049777 4.587088 3.770665 4.815553 4.683342 3.958825 0.000000 4.912165 7.886199 5.390154 5.450161 6.511912 6.574779 3.999825 2.073322 2.657461 4.227123 2.168076 1.089919 2.707033 3.481846 4.564655 4.090771 5.104195 5.815355 5.439733 3.289695 6.157333 6.363648 3.857843 2.448159 0.000000 5.100986 6.717240 4.793274 5.396528 6.429956 6.909394 4.160577 2.062218 3.309819 3.926622 2.193571 1.089576 2.794866 2.831820 4.140001 2.835535 4.975328 5.118912 4.111796 2.654781 5.083013 6.349496 4.141133 3.056691 1.766012 0.000000 4.883601 6.595991 2.460929 2.730108 4.457357 4.626020 2.103304 4.185368 5.126899 6.148698 2.184323 2.829470 1.089767 2.768816 3.975766 2.869141 2.482940 4.947570 4.091158 4.951642 4.970942 3.993107 6.162011 3.047100 3.152609 2.688359 0.000000 4.762508 7.836493 3.692132 3.116451 4.810598 4.392154 2.063548 4.061528 4.608125 6.214393 2.174233 2.712545 1.089694 3.467854 4.478301 4.131942 3.012548 5.729257 5.453358 5.190642 6.115169 4.288181 5.848105 2.466157 2.461636 3.094531 1.779719 0.000000 4.909566 4.860256 3.423631 4.830206 5.403008 6.408176 3.886613 3.591363 4.838365 4.880355 2.708502 2.873940 3.027519 2.147049 3.368981 1.083311 4.194051 3.860503 2.129357 3.645428 3.364168 5.456316 5.414487 3.756116 3.792936 2.284556 2.469077 3.897186 0.000000 2.804326 2.863728 5.153376 6.932897 4.426206 6.423581 5.223390 5.590267 5.890189 5.724653 4.724634 5.763802 5.607351 3.423804 2.156217 3.858445 5.578666 1.081142 3.405045 5.478353 2.153587 5.592538 5.935674 4.730857 6.679165 6.118318 5.911527 6.563762 4.941630 0.000000 5.624596 2.878962 4.308292 6.304229 5.909737 7.512135 5.495806 5.326060 6.451141 5.802183 4.679702 5.067098 5.125837 3.423110 3.858032 2.152348 5.464286 3.404400 1.081984 4.875276 2.155662 6.310342 6.633731 5.535785 6.095274 4.579409 4.608566 6.135752 2.456919 4.300129 0.000000 5.316618 5.796149 6.273752 7.471261 7.564365 8.604271 5.944027 2.129026 3.234905 2.154591 3.696857 2.842676 4.880355 3.420096 4.200972 3.165544 6.735597 4.696520 3.778117 1.078229 4.492790 7.888648 3.156271 4.303033 3.719898 2.558674 4.831982 5.413026 3.097705 5.561264 4.139901 0.000000 5.727233 7.102977 2.613259 2.624294 2.014366 2.014399 3.305535 7.967944 8.523529 9.593281 5.520095 6.917769 4.575321 5.355690 5.412775 5.676331 2.188799 5.796672 6.046528 8.664510 6.091458 1.089731 9.455324 5.699210 7.257856 7.098920 4.616991 5.123293 5.982211 6.185582 6.597072 8.628068 0.000000 5.049925 8.067923 8.553115 9.315060 8.644108 9.411820 7.219763 3.134522 2.100411 2.153080 5.067759 4.482464 6.506162 5.317336 5.328875 6.105702 8.428515 6.101542 6.798666 3.140865 6.779253 9.195561 1.078815 4.681200 4.731318 5.189867 7.122749 6.672131 6.457752 6.432153 7.573798 4.169735 10.195212 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2569010 0.1690097 0.1293493 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= 588 RedAO= T EigKep= 1.04D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.00D-07 NBFU= 586 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= 603 603 603 603 603 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67624057051 -2061.67624057 1 2.055410773018e+03 -9.642182100588e+03 3.137345478588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9949 248.22 0.0081 0.000 93 95 0.23347 93 96 -0.33380 94 95 0.50328 94 96 0.27801 -2061.49268100 2 Singlet-A 5.5288 224.25 0.1037 0.000 93 95 0.32435 93 96 0.13259 94 95 -0.34009 94 96 0.50386 3 Singlet-A 5.6905 217.88 0.0001 0.000 94 97 0.39059 94 98 0.57399 4 Singlet-A 5.8749 211.04 0.0031 0.000 92 95 0.70007 5 Singlet-A 5.9861 207.12 0.0387 0.000 92 96 -0.14375 93 95 -0.16034 93 96 -0.14006 93 97 -0.14708 93 98 -0.20810 94 97 0.49676 94 98 -0.32355 6 Singlet-A 5.9895 207.00 0.0033 0.000 93 97 0.34820 93 98 0.52390 94 97 0.20234 94 98 -0.16238 7 Singlet-A 5.9918 206.92 0.0041 0.000 92 96 0.67807 8 Singlet-A 6.1011 203.22 0.3774 0.000 93 95 0.46389 93 96 -0.26109 94 95 -0.18206 94 96 -0.36063 9 Singlet-A 6.1358 202.07 0.5282 0.000 93 95 0.24830 93 96 0.50222 94 95 0.27754 94 96 -0.10907 94 97 0.19441 94 98 -0.12028 10 Singlet-A 6.3269 195.96 0.0012 0.000 94 99 0.68001 PT36400.100S Tue Aug 24 21:32:09 2021 GINC-CIBELES2-303 PAULAPLA 24-Aug-2021 0 Electronic spectrum tetraconazole CONF303 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6762406 RMSD=8.139e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.5794508785 0.0543597618 -2.4039281743 0 -2.580866688 3.7220982151 1.0092705609 0 2.4106695577 1.1719898579 1.3021124674 0 4.1963339191 -0.0627254124 1.0607256576 0 2.5896667562 1.9943871816 -1.3389153889 0 4.3974333982 0.7605035528 -1.6005858487 0 2.3874312689 -0.5049229656 -0.2111054259 0 -1.7810574597 -2.9438016642 0.3912642785 0 -2.030826703 -3.5041953947 -0.8238286648 0 -3.9469450604 -2.7452907641 0.1073091696 0 0.2749859699 -1.5840112568 0.1629459364 0 -0.4219874261 -2.7538962561 0.8821917878 0 1.720502868 -1.4859486476 0.6457767674 0 -0.4561539282 -0.2650470568 0.3404033687 0 -0.8668798951 0.5384960619 -0.7277995235 0 -0.7235541744 0.216810871 1.6285333017 0 3.1180153105 0.4484071946 0.3672936522 0 -1.5171705479 1.7573124257 -0.5418355824 0 -1.3693352792 1.4250473874 1.8544585189 0 -2.9283850083 -2.4879422669 0.9195751338 0 -1.759926366 2.1825065638 0.7560115959 0 3.650006175 1.4396744355 -0.6820051651 0 -3.3400472956 -3.3656510238 -0.9420779129 0 0.3120417456 -1.8384299457 -0.8958257508 0 0.1318508708 -3.6768350498 0.7108107113 0 -0.4869642999 -2.5896387009 1.9573534848 0 1.784004292 -1.1762092342 1.6886676334 0 2.246133221 -2.4314440859 0.5146908557 0 -0.4091639321 -0.3680855222 2.4844639284 0 -1.8215309608 2.355005006 -1.3897720009 0 -1.5605554056 1.7692055937 2.8622673316 0 -2.9743315975 -1.9951317247 1.8774920991 0 4.2519276278 2.2245511693 -0.2246509493 0 -3.8732008545 -3.7268246379 -1.8076076006 Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF303/o #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 tetraconazole CONF303 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 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 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 1150 A 1012 A 1012 1489 1150 94 94 2387.7823042743 34 34 34 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 -0.0422692620 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395173 0.000000 4.891284 5.612864 0.000000 5.901327 7.762602 2.184350 0.000000 3.865393 5.935771 2.771896 3.545613 0.000000 5.090518 8.017423 3.541498 2.792978 2.204305 0.000000 3.731442 6.636340 2.258850 2.255044 2.749437 2.751739 0.000000 4.271526 6.742095 5.944742 6.669182 6.817805 7.474162 4.866958 0.000000 4.155300 7.475434 6.790672 7.360217 7.200603 7.753292 5.375134 1.361204 0.000000 5.048205 6.671344 7.562533 8.626596 8.202646 9.210654 6.726437 2.193423 2.261518 0.000000 3.162778 6.084978 3.668022 4.300847 4.518658 5.059779 2.401410 2.475575 3.158734 4.379083 0.000000 4.325469 6.827548 4.859307 5.348193 6.045624 6.460806 3.761119 1.457445 2.462076 3.609133 1.540038 0.000000 4.118621 6.764441 2.823428 2.885738 4.099657 4.154353 1.463370 3.801452 4.506166 5.830597 1.527174 2.500769 0.000000 2.765606 4.567178 3.347930 4.712265 4.147551 5.326960 2.906489 2.988927 3.785117 4.288539 1.518461 2.547366 2.514297 0.000000 1.768166 4.011295 3.906941 5.403372 3.800105 5.340790 3.456333 3.770202 4.208010 4.579024 2.569498 3.691862 3.560848 1.398369 0.000000 4.038304 4.014989 3.292761 4.960428 4.789881 6.078431 3.685567 3.555084 4.644236 4.634481 2.527447 3.077835 3.136657 1.401060 2.382505 0.000000 4.637478 6.603517 1.377605 1.380172 2.362278 2.367882 1.333093 5.958907 6.599425 7.757639 3.500757 4.801196 2.402567 3.644781 4.133610 4.049941 0.000000 2.691980 2.719883 4.378433 6.206841 4.190185 6.090741 4.524711 4.800082 5.294037 5.157386 3.856551 4.855748 4.734099 2.448273 1.393906 2.777314 4.901499 0.000000 4.542748 2.731043 3.828519 5.815510 5.118152 6.755336 4.701557 4.625721 5.648737 5.204644 3.823538 4.393898 4.413832 2.445952 2.776057 1.388492 4.827194 2.423733 0.000000 4.798590 6.220403 6.484361 7.527498 7.459286 8.400668 5.785214 1.342863 2.208583 1.327957 3.413380 2.520746 4.763519 3.374704 4.015343 3.560841 6.744340 4.706319 4.314641 0.000000 3.988452 1.763073 4.325880 6.372672 4.831466 6.744533 5.035689 5.139312 5.908288 5.430198 4.321950 5.116060 5.057974 2.804117 2.387886 2.387325 5.191581 1.387129 1.390285 4.817171 0.000000 4.772046 6.847894 2.354641 2.364908 1.365122 1.365178 2.365862 7.061390 7.532186 8.709226 4.609488 6.050940 3.747700 4.562011 4.606135 5.095293 1.538393 5.178828 5.623847 7.827290 5.646863 0.000000 4.631886 7.390555 7.661418 8.468623 8.003062 8.793599 6.443764 2.094327 1.321831 1.361758 4.178969 3.495322 5.627054 4.424403 4.626536 5.127193 7.613676 5.452323 5.886859 2.098950 6.013513 8.486438 0.000000 2.579105 6.551167 4.277593 4.697760 4.480445 4.893012 2.560141 2.694348 2.875585 4.468517 1.089541 2.130311 2.117674 2.143343 2.658546 3.415972 3.833873 4.049777 4.587088 3.770665 4.815553 4.683342 3.958825 0.000000 4.912165 7.886199 5.390154 5.450161 6.511912 6.574779 3.999825 2.073322 2.657461 4.227123 2.168076 1.089919 2.707033 3.481846 4.564655 4.090771 5.104195 5.815355 5.439733 3.289695 6.157333 6.363648 3.857843 2.448159 0.000000 5.100986 6.717240 4.793274 5.396528 6.429956 6.909394 4.160577 2.062218 3.309819 3.926622 2.193571 1.089576 2.794866 2.831820 4.140001 2.835535 4.975328 5.118912 4.111796 2.654781 5.083013 6.349496 4.141133 3.056691 1.766012 0.000000 4.883601 6.595991 2.460929 2.730108 4.457357 4.626020 2.103304 4.185368 5.126899 6.148698 2.184323 2.829470 1.089767 2.768816 3.975766 2.869141 2.482940 4.947570 4.091158 4.951642 4.970942 3.993107 6.162011 3.047100 3.152609 2.688359 0.000000 4.762508 7.836493 3.692132 3.116451 4.810598 4.392154 2.063548 4.061528 4.608125 6.214393 2.174233 2.712545 1.089694 3.467854 4.478301 4.131942 3.012548 5.729257 5.453358 5.190642 6.115169 4.288181 5.848105 2.466157 2.461636 3.094531 1.779719 0.000000 4.909566 4.860256 3.423631 4.830206 5.403008 6.408176 3.886613 3.591363 4.838365 4.880355 2.708502 2.873940 3.027519 2.147049 3.368981 1.083311 4.194051 3.860503 2.129357 3.645428 3.364168 5.456316 5.414487 3.756116 3.792936 2.284556 2.469077 3.897186 0.000000 2.804326 2.863728 5.153376 6.932897 4.426206 6.423581 5.223390 5.590267 5.890189 5.724653 4.724634 5.763802 5.607351 3.423804 2.156217 3.858445 5.578666 1.081142 3.405045 5.478353 2.153587 5.592538 5.935674 4.730857 6.679165 6.118318 5.911527 6.563762 4.941630 0.000000 5.624596 2.878962 4.308292 6.304229 5.909737 7.512135 5.495806 5.326060 6.451141 5.802183 4.679702 5.067098 5.125837 3.423110 3.858032 2.152348 5.464286 3.404400 1.081984 4.875276 2.155662 6.310342 6.633731 5.535785 6.095274 4.579409 4.608566 6.135752 2.456919 4.300129 0.000000 5.316618 5.796149 6.273752 7.471261 7.564365 8.604271 5.944027 2.129026 3.234905 2.154591 3.696857 2.842676 4.880355 3.420096 4.200972 3.165544 6.735597 4.696520 3.778117 1.078229 4.492790 7.888648 3.156271 4.303033 3.719898 2.558674 4.831982 5.413026 3.097705 5.561264 4.139901 0.000000 5.727233 7.102977 2.613259 2.624294 2.014366 2.014399 3.305535 7.967944 8.523529 9.593281 5.520095 6.917769 4.575321 5.355690 5.412775 5.676331 2.188799 5.796672 6.046528 8.664510 6.091458 1.089731 9.455324 5.699210 7.257856 7.098920 4.616991 5.123293 5.982211 6.185582 6.597072 8.628068 0.000000 5.049925 8.067923 8.553115 9.315060 8.644108 9.411820 7.219763 3.134522 2.100411 2.153080 5.067759 4.482464 6.506162 5.317336 5.328875 6.105702 8.428515 6.101542 6.798666 3.140865 6.779253 9.195561 1.078815 4.681200 4.731318 5.189867 7.122749 6.672131 6.457752 6.432153 7.573798 4.169735 10.195212 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2569010 0.1690097 0.1293493 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= 1012 RedAO= T EigKep= 1.04D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 4.55D-07 NBFU= 1009 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= 1129 1129 1129 1129 1129 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67932054731 -2061.71956768099 -0.040247133683 -2061.75982537130 -0.040257690304 -2061.76055610401 -0.000730732718 -2061.76061467927 -0.000058575257 -2061.76061770269 -0.000003023419 -2061.76061833404 -0.000000631347 -2061.76061838184 -0.000000047801 -2061.76061838729 -0.000000005448 -2061.76061838785 -0.000000000563 -2061.76061838761 0.000000000243 -2061.76061838777 -0.000000000164 -2061.76061839 12 2.054999210324e+03 -9.642385812584e+03 3.137876375461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 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. PT35177.600S Tue Aug 24 21:56:40 2021 GINC-CIBELES2-303 PAULAPLA 24-Aug-2021 0 Single Point tetraconazole CONF303 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7606184 RMSD=5.249e-09 Dipole=1.4014963,-0.6134212,2.5287893 Quadrupole=-11.9678033,2.9840608,8.9837425,-3.0378248,2.1487159,-6.9951756 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.5794508785 0.0543597618 -2.4039281743 0 -2.580866688 3.7220982151 1.0092705609 0 2.4106695577 1.1719898579 1.3021124674 0 4.1963339191 -0.0627254124 1.0607256576 0 2.5896667562 1.9943871816 -1.3389153889 0 4.3974333982 0.7605035528 -1.6005858487 0 2.3874312689 -0.5049229656 -0.2111054259 0 -1.7810574597 -2.9438016642 0.3912642785 0 -2.030826703 -3.5041953947 -0.8238286648 0 -3.9469450604 -2.7452907641 0.1073091696 0 0.2749859699 -1.5840112568 0.1629459364 0 -0.4219874261 -2.7538962561 0.8821917878 0 1.720502868 -1.4859486476 0.6457767674 0 -0.4561539282 -0.2650470568 0.3404033687 0 -0.8668798951 0.5384960619 -0.7277995235 0 -0.7235541744 0.216810871 1.6285333017 0 3.1180153105 0.4484071946 0.3672936522 0 -1.5171705479 1.7573124257 -0.5418355824 0 -1.3693352792 1.4250473874 1.8544585189 0 -2.9283850083 -2.4879422669 0.9195751338 0 -1.759926366 2.1825065638 0.7560115959 0 3.650006175 1.4396744355 -0.6820051651 0 -3.3400472956 -3.3656510238 -0.9420779129 0 0.3120417456 -1.8384299457 -0.8958257508 0 0.1318508708 -3.6768350498 0.7108107113 0 -0.4869642999 -2.5896387009 1.9573534848 0 1.784004292 -1.1762092342 1.6886676334 0 2.246133221 -2.4314440859 0.5146908557 0 -0.4091639321 -0.3680855222 2.4844639284 0 -1.8215309608 2.355005006 -1.3897720009 0 -1.5605554056 1.7692055937 2.8622673316 0 -2.9743315975 -1.9951317247 1.8774920991 0 4.2519276278 2.2245511693 -0.2246509493 0 -3.8732008545 -3.7268246379 -1.8076076006