Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization hexaconazole CONF29 water EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17Cl2N3O)] C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 297.0752999999998 0 1 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523563/Gau-116778.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523563/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF29/opt-b3 #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 hexaconazole CONF29 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7359 1.7286 1.4126 0.9647 1.3366 1.4434 1.3337 1.3065 1.3114 1.3461 1.5376 1.5368 1.535 1.5245 1.0876 1.0946 1.0902 1.0863 1.5259 1.0941 1.0952 1.3961 1.3942 1.5221 1.094 1.0927 1.3869 1.3845 1.0795 1.0919 1.0907 1.0907 1.3823 1.081 1.3811 1.0809 1.0775 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 109.2944 121.1916 109.5824 128.4578 102.3957 101.9211 108.8378 104.6516 109.6563 109.3178 114.4339 109.486 114.1954 110.4926 106.5723 109.9021 109.4694 105.8195 112.0722 109.1833 107.4013 109.2208 111.2805 107.5553 113.0193 109.9612 110.3133 108.9312 108.2915 106.07 125.3236 118.7179 115.8807 113.7763 109.4641 108.4518 109.6962 109.0548 106.1055 122.5403 114.9557 122.4997 123.0481 119.415 117.5352 111.1737 111.0361 112.3222 107.5215 107.4784 107.0692 119.1799 120.1641 120.6548 118.8356 119.9861 121.1782 110.5981 123.2521 126.13 119.3297 120.131 120.5385 115.4919 121.4459 123.0582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 55.7231 172.4971 -70.1476 -171.562 -0.7954 96.5691 -142.2859 -25.9449 -72.2997 48.8453 165.1863 1.1254 179.5974 171.0301 -10.4979 0.2395 -179.0559 -0.8967 -179.3147 0.4034 179.6861 -73.9012 161.6034 47.0931 172.3459 47.8505 -66.6598 49.1493 -75.3461 170.1436 69.4181 -51.7053 -170.2993 -174.1393 64.7373 -53.8567 -48.054 -169.1773 72.2286 176.3805 -6.9684 53.7729 -129.5759 -69.333 107.3182 174.308 -63.7307 52.9157 -60.8823 61.079 177.7253 54.9344 176.8957 -66.458 64.0175 -59.097 -174.4433 -58.5202 178.3653 63.019 -173.4551 63.4304 -51.9159 -0.8974 178.3047 -177.6332 1.569 -178.1763 1.3451 -1.2129 178.3085 54.6038 174.2659 -65.8751 177.5915 -62.7465 57.1125 -66.5996 53.0624 172.9214 178.353 -1.2316 -0.9051 179.5102 0.1924 -179.9166 -179.3375 0.5535 -179.8909 -0.2096 -0.3083 179.3729 -179.7677 0.5537 0.3427 -179.3359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 578 A 558 A 890 578 1908.4597311952 37 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= 558 RedAO= T EigKep= 1.46D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.12D-07 NBFU= 555 Berny optimization. local minimum Step number 10 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00361 0.00408 0.00431 0.00450 0.00809 0.01113 0.01329 0.01541 0.01825 0.02174 0.02236 0.02262 0.02290 0.02315 0.02318 0.02333 0.02543 0.02652 0.02693 0.02720 0.03176 0.03516 0.03561 0.03617 0.04681 0.04798 0.04869 0.04884 0.05431 0.05504 0.05604 0.05709 0.07478 0.08533 0.08570 0.08641 0.08952 0.09651 0.12289 0.12370 0.12460 0.12960 0.15281 0.15886 0.15969 0.16000 0.16000 0.16005 0.16021 0.16047 0.16053 0.17886 0.18640 0.21402 0.21729 0.21946 0.22236 0.22485 0.22814 0.23286 0.24695 0.24789 0.25005 0.25991 0.26356 0.28529 0.29106 0.29793 0.29963 0.30208 0.32114 0.32523 0.33470 0.34230 0.34309 0.34377 0.34412 0.34521 0.34617 0.34744 0.34765 0.34931 0.34983 0.35516 0.35867 0.35906 0.36141 0.36330 0.36408 0.40138 0.40850 0.43158 0.44215 0.46057 0.48059 0.48753 0.49292 0.50014 0.53199 0.54548 0.55166 0.57429 0.60013 0.63078 -4.85492115e-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 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.34402 3.33082 2.71491 1.82552 2.57693 2.75484 2.53894 2.49592 2.50920 2.57463 2.92033 2.91951 2.91788 2.89495 2.05600 2.06856 2.05973 2.05318 2.90060 2.07046 2.07217 2.65162 2.64756 2.89495 2.07248 2.07007 2.63229 2.62739 2.04194 2.06973 2.06744 2.06653 2.62163 2.04342 2.62047 2.04479 2.03569 2.03880 1.90149 2.12081 1.90888 2.24233 1.79260 1.79114 1.89174 1.81773 1.91628 1.90249 2.00653 1.91938 1.99747 1.91789 1.84577 1.92127 1.91423 1.86106 1.96579 1.89414 1.87336 1.89243 1.93623 1.90066 1.97466 1.91259 1.91655 1.90181 1.89809 1.85630 2.18571 2.07264 2.02339 1.98624 1.90708 1.89267 1.91357 1.90248 1.85730 2.14044 2.00251 2.14003 2.14712 2.07282 2.06320 1.93387 1.93691 1.95360 1.88207 1.87880 1.87561 2.07283 2.10130 2.10901 2.06923 2.10246 2.11149 1.92811 2.14372 2.21127 2.07810 2.09150 2.11356 2.00389 2.12492 2.15434 0.99377 3.01761 -1.21103 -3.00874 -0.01438 1.68379 -2.50395 -0.45237 -1.28008 0.81536 2.86694 0.01797 -3.13727 2.99911 -0.15612 0.00657 -3.12700 -0.01292 -3.14022 0.00371 3.13713 -1.33645 2.77488 0.77252 2.97863 0.80678 -1.19558 0.81484 -1.35701 2.92381 1.16214 -0.93429 -3.02068 -3.10475 1.08201 -1.00438 -0.89027 -2.98670 1.21010 3.06366 -0.13816 0.92550 -2.27632 -1.22933 1.85203 3.03667 -1.12045 0.91252 -1.07646 1.04961 3.08258 0.96599 3.09205 -1.15816 1.13537 -1.00984 -3.02750 -0.99673 3.14124 1.12358 -3.01332 1.12465 -0.89301 -0.01365 3.10530 -3.09653 0.02242 -3.10433 0.02712 -0.01743 3.11401 0.97216 3.06256 -1.12521 3.11381 -1.07897 1.01644 -1.14269 0.94772 3.04313 3.10719 -0.02452 -0.01340 3.13807 0.00352 3.14080 -3.12798 0.00930 -3.13732 -0.00189 -0.00565 3.12977 -3.14114 0.00667 0.00479 -3.13059 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00000 -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 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00003 0.00002 0.00008 0.00004 0.00020 0.00018 0.00013 0.00014 0.00001 0.00007 0.00007 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00000 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00004 0.00006 0.00002 -0.00003 -0.00002 0.00008 0.00009 0.00003 -0.00014 0.00001 0.00005 0.00000 0.00003 0.00008 0.00003 -0.00011 -0.00002 0.00004 -0.00012 -0.00005 0.00004 0.00002 0.00008 -0.00006 0.00003 -0.00007 0.00002 -0.00001 0.00009 -0.00001 0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00017 0.00011 0.00006 0.00001 0.00000 -0.00005 0.00002 0.00000 0.00002 -0.00001 0.00009 -0.00008 -0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00002 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-0.00010 0.00030 0.00007 -0.00022 -0.00006 0.00013 0.00006 0.00005 0.00018 0.00011 0.00010 0.00016 0.00009 0.00008 -0.00005 -0.00010 -0.00001 -0.00005 -0.00010 -0.00001 -0.00000 -0.00005 0.00004 -0.00001 0.00004 -0.00007 -0.00002 -0.00008 -0.00003 -0.00028 -0.00036 -0.00031 -0.00011 -0.00018 -0.00014 -0.00024 -0.00032 -0.00027 -0.00025 -0.00015 -0.00016 -0.00019 -0.00009 -0.00010 -0.00020 -0.00010 -0.00012 0.00008 0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00005 0.00006 0.00015 0.00015 0.00017 0.00005 0.00005 0.00007 0.00003 0.00004 0.00005 -0.00005 -0.00004 0.00001 0.00003 -0.00003 0.00002 -0.00005 0.00000 -0.00005 -0.00000 -0.00006 -0.00002 0.00006 0.00001 0.00001 -0.00004 -0.00005 -0.00005 -0.00002 -0.00001 -0.00003 0.00003 0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00005 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00006 0.00001 -0.00006 -0.00002 0.00000 0.00004 -0.00003 0.00001 -0.00004 0.00001 0.00000 0.00004 -0.00004 0.00003 -0.00006 0.00004 -0.00004 0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00004 0.00004 0.00001 -0.00001 -0.00004 0.00003 -0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00024 0.00025 0.00025 0.00004 -0.00002 0.00011 0.00017 0.00021 0.00018 0.00024 0.00029 -0.00012 0.00002 -0.00018 -0.00005 0.00016 -0.00004 0.00020 0.00006 -0.00023 -0.00003 0.00040 0.00035 0.00033 0.00040 0.00035 0.00033 0.00046 0.00041 0.00039 0.00022 0.00015 0.00012 0.00026 0.00019 0.00016 0.00017 0.00010 0.00007 -0.00014 -0.00006 -0.00019 -0.00011 -0.00014 -0.00006 -0.00048 -0.00051 -0.00048 -0.00041 -0.00044 -0.00041 -0.00041 -0.00044 -0.00041 -0.00023 -0.00016 -0.00018 -0.00021 -0.00014 -0.00015 -0.00024 -0.00017 -0.00018 0.00007 0.00008 -0.00001 -0.00000 -0.00009 -0.00010 -0.00002 -0.00003 -0.00010 -0.00010 -0.00007 -0.00018 -0.00017 -0.00015 -0.00016 -0.00015 -0.00013 0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 3.34397 3.33077 2.71488 1.82552 2.57690 2.75486 2.53898 2.49595 2.50919 2.57464 2.92036 2.91950 2.91790 2.89493 2.05601 2.06855 2.05971 2.05316 2.90059 2.07045 2.07217 2.65164 2.64751 2.89494 2.07246 2.07007 2.63227 2.62739 2.04194 2.06972 2.06742 2.06652 2.62162 2.04342 2.62045 2.04478 2.03567 2.03879 1.90150 2.12081 1.90888 2.24232 1.79260 1.79114 1.89178 1.81772 1.91634 1.90249 2.00647 1.91936 1.99748 1.91793 1.84574 1.92128 1.91419 1.86108 1.96579 1.89418 1.87332 1.89246 1.93617 1.90070 1.97462 1.91260 1.91656 1.90180 1.89811 1.85632 2.18567 2.07268 2.02340 1.98623 1.90704 1.89270 1.91355 1.90251 1.85732 2.14047 2.00251 2.14001 2.14713 2.07283 2.06319 1.93386 1.93692 1.95357 1.88207 1.87880 1.87564 2.07285 2.10130 2.10899 2.06923 2.10249 2.11146 1.92811 2.14369 2.21130 2.07811 2.09151 2.11356 2.00388 2.12491 2.15436 0.99401 3.01786 -1.21078 -3.00870 -0.01441 1.68390 -2.50378 -0.45216 -1.27990 0.81561 2.86723 0.01785 -3.13725 2.99893 -0.15616 0.00673 -3.12704 -0.01273 -3.14017 0.00348 3.13710 -1.33605 2.77523 0.77285 2.97903 0.80713 -1.19525 0.81530 -1.35660 2.92420 1.16236 -0.93414 -3.02056 -3.10449 1.08219 -1.00422 -0.89010 -2.98660 1.21017 3.06352 -0.13822 0.92532 -2.27642 -1.22947 1.85198 3.03619 -1.12096 0.91204 -1.07687 1.04916 3.08216 0.96558 3.09161 -1.15858 1.13514 -1.01000 -3.02768 -0.99694 3.14110 1.12343 -3.01356 1.12448 -0.89320 -0.01357 3.10538 -3.09654 0.02242 -3.10442 0.02702 -0.01746 3.11398 0.97206 3.06247 -1.12529 3.11363 -1.07914 1.01629 -1.14284 0.94757 3.04300 3.10722 -0.02451 -0.01338 3.13808 0.00354 3.14083 -3.12795 0.00933 -3.13736 -0.00192 -0.00568 3.12976 -3.14112 0.00667 0.00480 -3.13059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.001481 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.400318e-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 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7696 1.7626 1.4367 0.966 1.3637 1.4578 1.3436 1.3208 1.3278 1.3624 1.5454 1.5449 1.5441 1.5319 1.088 1.0946 1.09 1.0865 1.5349 1.0956 1.0965 1.4032 1.401 1.5319 1.0967 1.0954 1.3929 1.3904 1.0805 1.0953 1.094 1.0936 1.3873 1.0813 1.3867 1.0821 1.0772 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.9475 121.5134 109.371 128.4759 102.7082 102.6245 108.389 104.1484 109.7949 109.0045 114.9658 109.9723 114.4467 109.8868 105.7548 110.0804 109.6771 106.6312 112.6313 108.526 107.3358 108.4281 110.9379 108.8996 113.1398 109.5836 109.8105 108.9655 108.7525 106.3583 125.2321 118.7534 115.9318 113.803 109.2674 108.4417 109.6398 109.004 106.4156 122.6382 114.7355 122.6148 123.0209 118.7639 118.2127 110.8025 110.9767 111.9328 107.8347 107.6471 107.4646 118.7645 120.3954 120.8376 118.5583 120.462 120.9793 110.4726 122.826 126.6962 119.0666 119.8342 121.0982 114.8146 121.7489 123.4349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 56.939 172.8964 -69.3868 -172.3881 -0.8242 96.4743 -143.4657 -25.9189 -73.3431 46.7169 164.2636 1.0293 -179.7522 171.8366 -8.9449 0.3763 -179.1639 -0.7405 -179.9214 0.2126 179.744 -76.5731 158.9888 44.262 170.663 46.2249 -68.5019 46.6869 -77.7511 167.5221 66.5855 -53.531 -173.072 -177.8892 61.9944 -57.5466 -51.0089 -171.1253 69.3336 175.5348 -7.9161 53.0275 -130.4234 -70.4354 106.1137 173.9884 -64.1971 52.2835 -61.6764 60.138 176.6187 55.3471 177.1616 -66.3578 65.0521 -57.8596 -173.4631 -57.1084 179.9799 64.3764 -172.6507 64.4376 -51.1659 -0.7819 177.9203 -177.4179 1.2844 -177.8649 1.5537 -0.9989 178.4197 55.7004 175.472 -64.47 178.4081 -61.8204 58.2376 -65.4712 54.3003 174.3583 178.0289 -1.4051 -0.7679 179.7982 0.2017 179.9547 -179.22 0.5331 -179.7553 -0.1086 -0.3239 179.3228 -179.9741 0.3819 0.2742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0480928095 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.310654 0.000000 4.613614 6.631454 0.000000 4.105132 6.358993 2.882368 0.000000 3.896072 5.733554 3.984330 1.336616 0.000000 5.894542 6.484961 4.146119 2.174651 2.243371 0.000000 3.224287 6.072385 1.412573 2.472286 3.327037 4.255323 0.000000 3.211050 6.905342 2.400436 3.801702 4.601226 5.743334 1.537575 0.000000 3.426614 6.734092 2.335644 1.443404 2.422459 3.574416 1.536781 2.507822 0.000000 3.763339 6.726533 3.089773 5.027117 5.729351 6.765695 2.570956 1.524541 3.894575 0.000000 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3.588140 7.711736 5.301295 4.537056 0.000000 3.941233 1.728590 4.955928 4.816562 4.380489 5.276359 4.343926 5.218495 5.060475 5.165783 2.811189 6.510243 2.388275 2.380863 6.879116 1.382344 1.381075 5.308343 0.000000 5.077537 5.819627 4.540975 2.059915 1.306513 1.346080 4.220484 5.639926 3.444042 6.680727 3.902908 8.075732 4.270276 3.907852 8.437332 4.658329 4.319071 2.064234 4.675653 0.000000 2.564074 7.041800 3.323807 3.999908 4.591028 6.089641 2.172034 1.087552 2.654617 2.153096 2.964731 2.797799 3.132541 4.275940 2.785940 4.465028 5.343283 5.059167 5.406709 5.773173 0.000000 4.164682 7.918659 2.509063 4.101562 5.101307 6.021314 2.126618 1.094643 2.749424 2.152887 3.480936 2.748203 4.235193 4.474660 3.418966 5.574665 5.762756 4.799439 6.213061 6.090924 1.740713 0.000000 4.318689 7.781048 2.501951 2.075147 3.232626 3.986644 2.157195 2.769675 1.090246 4.225995 3.446373 5.198348 4.255663 4.313520 5.614916 5.541128 5.584508 2.767355 6.094302 4.108826 2.991345 2.561320 0.000000 2.779141 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5.068722 1.092662 5.352559 5.759342 2.143980 6.202880 6.567828 7.851314 6.754244 8.812688 3.801520 3.719165 6.157037 6.082599 2.475905 2.394653 1.747565 0.000000 4.937003 6.605738 0.964651 3.785285 4.794424 4.922402 1.956120 2.533228 3.196605 2.711690 2.660184 4.005224 3.974152 2.740644 5.171190 4.969350 4.038898 3.888086 4.983657 5.320729 3.577535 2.683395 3.378362 4.060827 3.219769 2.103716 4.067697 4.467539 0.000000 4.885780 4.813102 2.267982 3.434516 3.957098 3.806271 2.692820 3.932404 3.632606 4.109984 2.141814 5.611603 3.353027 1.079470 6.556690 3.830333 2.112776 3.324702 3.346086 4.100228 4.697163 4.487675 4.267442 4.428833 4.020164 3.683183 5.980344 5.966618 2.249763 0.000000 3.754763 7.570221 5.661300 6.798527 7.155718 8.754007 4.698605 3.437367 5.580089 2.783688 4.834654 2.170159 4.491588 5.915193 1.091882 5.304670 6.575246 7.834941 6.294215 8.314663 3.006907 4.025394 5.981292 5.245142 2.564547 3.751807 3.068437 2.536839 5.453604 6.495077 0.000000 5.259293 9.231821 6.344980 7.781586 8.342637 9.806040 5.608552 4.121164 6.424604 3.494239 6.112479 2.167521 6.019665 7.175986 1.090660 6.960152 7.999543 8.744438 7.889374 9.513543 3.808868 4.271551 6.547735 6.163494 3.750298 4.286776 2.519101 2.448203 6.084034 7.570973 1.760342 0.000000 3.935550 8.510472 5.250994 6.256885 6.798000 8.359913 4.323774 2.871432 4.877877 2.885601 4.972064 2.183482 4.880037 6.203885 1.090718 5.999968 7.136463 7.303715 7.034420 8.015196 2.271668 3.059248 5.003981 4.505734 3.228574 3.882762 2.502756 3.067777 5.232694 6.635686 1.759903 1.754300 0.000000 2.738262 2.839489 5.821404 5.269231 4.629629 6.259124 4.747319 5.213061 5.218487 5.265130 3.412321 6.332863 2.144455 3.832239 6.209514 1.080978 3.381762 6.177486 2.145495 5.320621 4.964757 6.283297 6.284594 4.900063 4.361647 5.779712 7.242592 6.684005 5.963056 4.911274 5.435061 7.163541 6.251015 0.000000 5.572963 2.865678 4.637334 5.018414 4.909990 4.851393 4.661091 5.781336 5.489524 5.673249 3.411668 7.123640 3.841061 2.140284 7.886076 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AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3166583 0.2490860 0.1759825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370914 0.000000 4.670446 6.696459 0.000000 4.236862 6.469374 2.880731 0.000000 4.085171 5.829773 4.002007 1.363650 0.000000 6.095197 6.718903 4.154815 2.194570 2.260779 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0.000000 3.755679 7.700383 5.737448 6.896737 7.315439 8.907591 4.754230 3.484507 5.627709 2.802436 4.908625 2.176740 4.549113 6.015031 1.095254 5.379328 6.686774 7.940596 6.391022 8.503471 3.072146 4.080088 5.981510 5.299498 2.571309 3.766614 3.077559 2.535374 5.537296 6.590642 0.000000 5.265884 9.358438 6.391841 7.842223 8.471864 9.902445 5.643799 4.147020 6.449377 3.513304 6.169412 2.178013 6.068652 7.257029 1.094040 7.029404 8.095992 8.795283 7.976452 9.658329 3.846474 4.305411 6.519471 6.212731 3.767605 4.311506 2.523501 2.466020 6.142317 7.644824 1.769317 0.000000 3.932568 8.603489 5.282959 6.300264 6.907534 8.433353 4.342011 2.885286 4.887228 2.885545 5.008074 2.189566 4.911421 6.256868 1.093560 6.046347 7.200538 7.335883 7.090607 8.135670 2.291556 3.099154 4.963848 4.542946 3.207665 3.891554 2.514828 3.077278 5.274337 6.678851 1.766817 1.763778 0.000000 2.764236 2.864110 5.864513 5.388376 4.780486 6.490978 4.768735 5.245388 5.259579 5.254710 3.426653 6.347506 2.152624 3.849408 6.261501 1.081332 3.397178 6.352276 2.152177 5.550400 5.026887 6.318142 6.315696 4.904638 4.333189 5.729675 7.257697 6.682470 5.994106 4.929728 5.500373 7.230434 6.297483 0.000000 5.621074 2.883917 4.674227 5.064449 4.918374 4.993835 4.686595 5.826790 5.513314 5.731142 3.426977 7.195806 3.856036 2.151586 7.986098 3.398893 1.082055 5.092901 2.153701 4.853405 6.379820 6.589090 6.380323 5.993228 5.230641 5.380629 7.799966 7.350915 4.566719 2.449835 7.635113 8.997022 8.174902 4.295770 0.000000 6.089823 7.659219 2.747733 2.129492 3.235266 2.152445 3.394888 4.669868 2.848757 5.768227 4.101589 7.028273 5.255652 4.078211 7.803415 6.173439 5.187582 1.077239 6.127827 3.155962 5.228333 4.558240 2.742315 3.821963 6.179507 5.568606 6.932238 7.774710 3.572779 3.522276 8.098446 8.770616 7.391380 7.112803 5.537539 0.000000 5.821831 5.900907 5.568132 3.137078 2.099545 2.154075 5.234555 6.654094 4.481896 7.648784 4.760264 9.066606 4.982699 4.623032 9.396789 5.126063 4.767118 3.141985 5.014514 1.078886 6.731672 7.139570 5.180573 4.640544 7.462199 7.766364 9.413862 9.777773 6.304401 4.844603 9.224945 10.477908 8.959816 5.681711 5.096567 4.169245 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3043560 0.2460385 0.1703486 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= 574 574 574 574 574 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1883.2858038176 37 37 37 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 -0.0470444085 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 578 A 558 A 558 890 578 82 82 1887.8127284400 37 37 37 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 -0.0475549339 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 578 A 558 A 558 890 578 82 82 1888.3634493528 37 37 37 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 -0.0474751855 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 578 A 558 A 558 890 578 82 82 1887.1708607195 37 37 37 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 -0.0475906553 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 578 A 558 A 558 890 578 82 82 1886.6020012882 37 37 37 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 -0.0474528459 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 578 A 558 A 558 890 578 82 82 1887.0542074753 37 37 37 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 -0.0475009188 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 578 A 558 A 558 890 578 82 82 1887.0941412954 37 37 37 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 -0.0475164053 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 578 A 558 A 558 890 578 82 82 1887.1818164559 37 37 37 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 -0.0475265730 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 578 A 558 A 558 890 578 82 82 1887.1797681682 37 37 37 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 -0.0475299004 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= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.96D-07 NBFU= 555 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.36813621470 -1703.58711906452 -0.218982849819 -1703.89232839074 -0.305209326224 -1703.90262373527 -0.010295344526 -1703.91312345573 -0.010499720465 -1703.91351189443 -0.000388438701 -1703.91356149610 -0.000049601671 -1703.91356405472 -0.000002558620 -1703.91356429713 -0.000000242409 -1703.91356433460 -0.000000037464 -1703.91356433689 -0.000000002294 -1703.91356433728 -0.000000000386 -1703.91356433728 -0.000000000005 -1703.91356433750 -0.000000000214 -1703.91356433737 0.000000000125 -1703.91356434 15 1.698974094696e+03 -7.827091441757e+03 2.515786487047e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.41258506e+00 -1.55379652e-01 -1.00308496e+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 35 36 37 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006774149 -0.001677490 -0.013332334 -0.010320030 0.011162391 -0.000284149 0.001097558 -0.007006216 0.012463509 0.011800494 -0.004743963 0.002654026 -0.002706531 0.009031353 -0.016192664 -0.012080716 -0.003823531 0.008306489 0.001624427 0.003337421 -0.009564671 0.003672224 -0.001767950 -0.002380687 0.007514867 -0.003338229 -0.004953625 -0.000703336 0.001825365 0.002369919 0.000310708 0.000403684 0.001658830 0.002069724 0.000641523 0.001866401 -0.002174111 0.001784004 0.004745907 -0.000548284 -0.001346711 0.004579327 0.001815301 0.000447763 -0.003629831 -0.001086611 0.003241826 -0.003879852 -0.002101394 -0.000225989 0.004964869 0.009878618 -0.007838322 0.011059680 0.005215948 -0.005651496 -0.000292113 -0.018360747 0.002732199 -0.004638753 -0.001044814 0.000188174 0.000160860 -0.000718002 -0.000786479 0.001220321 0.000071726 0.000317811 0.001914281 -0.000502730 0.001096885 0.000064876 -0.000971867 0.000661792 -0.000854519 -0.000846173 -0.000692970 0.001301452 0.000789492 -0.001717626 0.000468891 0.000574844 0.001699556 0.000934225 0.000374340 0.000448389 0.001096735 0.000856235 -0.000984494 0.000116639 -0.001602264 0.001744794 -0.000415702 0.002370019 0.000611910 -0.000239694 -0.000734229 -0.001753164 -0.000728809 -0.000140293 0.000261021 -0.000375220 -0.000946359 0.000676340 0.000508399 0.001199353 0.000793126 -0.000487165 -0.000421537 0.000247302 -0.000205848 0.018360747 0.004775435 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.91721484209 -1703.91721961827 -0.000004776177 -1703.91721962586 -0.000000007590 -1703.91721967713 -0.000000051269 -1703.91721967801 -0.000000000882 -1703.91721967824 -0.000000000226 -1703.91721967844 -0.000000000206 -1703.91721967831 0.000000000134 -1703.91721967837 -0.000000000059 -1703.91721968 9 1.698345238293e+03 -7.784020883569e+03 2.494619745347e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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) PT100890.800S Tue Jul 13 16:07:21 2021 2.41585418e+00 -1.39163472e-01 -1.02880482e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9172197 2.332E-9 8.325E-6 -0.7793923,-4.0510116,4.8304039,-8.1664762,3.5001123,2.6311995 C01 [X(C14H17Cl2N3O1)] 2.5126594 0.2139366 0.744937 -0.000003761 -0.000001598 0.000012151 0.000005543 -0.000006949 -0.000001634 0.000016307 -0.000005082 -0.000000476 -0.000015163 -0.000000582 -0.000010864 0.000022985 0.000002105 0.000012502 0.000014972 0.000016853 0.000007381 -0.000005361 -0.000006265 0.000014901 0.000004721 0.000007532 -0.000011605 0.000019888 -0.000010892 0.000008301 -0.000004162 0.000001500 0.000003965 -0.000017983 -0.000000256 0.000022981 0.000002763 0.000003342 0.000003232 0.000004301 0.000001685 -0.000014706 0.000012618 0.000004467 -0.000025436 0.000007077 -0.000002603 -0.000013554 0.000002421 -0.000005684 0.000000145 -0.000004234 0.000008636 -0.000004791 -0.000020560 -0.000006016 0.000007518 0.000000049 -0.000006029 0.000005199 -0.000013767 -0.000022576 0.000006042 -0.000002742 0.000004967 -0.000007810 -0.000001280 0.000006114 -0.000002281 -0.000002611 0.000004416 0.000000174 -0.000004369 0.000006065 0.000008987 0.000005408 -0.000001934 -0.000004076 -0.000002773 0.000000220 -0.000002719 -0.000006592 0.000004804 -0.000005368 0.000000581 -0.000001057 -0.000005862 -0.000003805 0.000000920 -0.000000309 -0.000003495 0.000001803 0.000000024 0.000000392 -0.000005536 -0.000000786 -0.000008053 0.000001192 -0.000002112 -0.000001285 0.000002993 0.000003806 -0.000004484 -0.000002310 0.000000148 0.000000524 0.000004449 -0.000005377 0.000002355 0.000002937 -0.000001835 0.000003574 -0.000001631 0.000004143 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization hexaconazole CONF29 water EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization hexaconazole CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/hexaconazole/water/CONF29/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7696 1.7626 1.4367 0.966 1.3637 1.4578 1.3436 1.3208 1.3278 1.3624 1.5454 1.5449 1.5441 1.5319 1.088 1.0946 1.09 1.0865 1.5349 1.0956 1.0965 1.4032 1.401 1.5319 1.0967 1.0954 1.3929 1.3904 1.0805 1.0953 1.094 1.0936 1.3873 1.0813 1.3867 1.0821 1.0772 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.9475 121.5134 109.371 128.4759 102.7082 102.6245 108.389 104.1484 109.7949 109.0045 114.9658 109.9723 114.4467 109.8868 105.7548 110.0804 109.6771 106.6312 112.6313 108.526 107.3358 108.4281 110.9379 108.8996 113.1398 109.5836 109.8105 108.9655 108.7525 106.3583 125.2321 118.7534 115.9318 113.803 109.2674 108.4417 109.6398 109.004 106.4156 122.6382 114.7355 122.6148 123.0209 118.7639 118.2127 110.8025 110.9767 111.9328 107.8347 107.6471 107.4646 118.7645 120.3954 120.8376 118.5583 120.462 120.9793 110.4726 122.826 126.6962 119.0666 119.8342 121.0982 114.8146 121.7489 123.4349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 56.939 172.8964 -69.3868 -172.3881 -0.8242 96.4743 -143.4657 -25.9189 -73.3431 46.7169 164.2636 1.0293 -179.7522 171.8366 -8.9449 0.3763 -179.1639 -0.7405 -179.9214 0.2126 179.744 -76.5731 158.9888 44.262 170.663 46.2249 -68.5019 46.6869 -77.7511 167.5221 66.5855 -53.531 -173.072 -177.8892 61.9944 -57.5466 -51.0089 -171.1253 69.3336 175.5348 -7.9161 53.0275 -130.4234 -70.4354 106.1137 173.9884 -64.1971 52.2835 -61.6764 60.138 176.6187 55.3471 177.1616 -66.3578 65.0521 -57.8596 -173.4631 -57.1084 179.9799 64.3764 -172.6507 64.4376 -51.1659 -0.7819 177.9203 -177.4179 1.2844 -177.8649 1.5537 -0.9989 178.4197 55.7004 175.472 -64.47 178.4081 -61.8204 58.2376 -65.4712 54.3003 174.3583 178.0289 -1.4051 -0.7679 179.7982 0.2017 179.9547 -179.22 0.5331 -179.7553 -0.1086 -0.3239 179.3228 -179.9741 0.3819 0.2742 -179.3698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00202 0.00254 0.00321 0.00380 0.00424 0.00509 0.00824 0.00984 0.01318 0.01733 0.01785 0.02056 0.02370 0.02396 0.02503 0.02665 0.02937 0.03396 0.03584 0.03669 0.03731 0.03760 0.03837 0.03885 0.04128 0.04248 0.04496 0.04624 0.04983 0.05451 0.05783 0.07014 0.07146 0.07252 0.07518 0.07699 0.08267 0.08501 0.10166 0.10899 0.11061 0.11331 0.11934 0.11949 0.11962 0.12310 0.12423 0.13271 0.14000 0.14794 0.15323 0.15730 0.15885 0.17229 0.17688 0.18139 0.19041 0.19608 0.20516 0.21223 0.22307 0.22408 0.22557 0.22972 0.23887 0.25254 0.25291 0.26065 0.26676 0.28018 0.28672 0.30166 0.30588 0.31738 0.32172 0.32447 0.32836 0.32975 0.33035 0.33086 0.33659 0.33959 0.34075 0.34401 0.34816 0.35199 0.35544 0.36258 0.36448 0.36727 0.37112 0.37343 0.38006 0.39836 0.39986 0.42011 0.43963 0.46086 0.46487 0.48883 0.50432 0.51774 0.55084 0.63721 Angle between quadratic step and forces= 79.19 degrees. 1 2 0.00108730 0.00000074 0.00000042 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.34402 3.33082 2.71491 1.82552 2.57693 2.75484 2.53894 2.49592 2.50920 2.57463 2.92033 2.91951 2.91788 2.89495 2.05600 2.06856 2.05973 2.05318 2.90060 2.07046 2.07217 2.65162 2.64756 2.89495 2.07248 2.07007 2.63229 2.62739 2.04194 2.06973 2.06744 2.06653 2.62163 2.04342 2.62047 2.04479 2.03569 2.03880 1.90149 2.12081 1.90888 2.24233 1.79260 1.79114 1.89174 1.81773 1.91628 1.90249 2.00653 1.91938 1.99747 1.91789 1.84577 1.92127 1.91423 1.86106 1.96579 1.89414 1.87336 1.89243 1.93623 1.90066 1.97466 1.91259 1.91655 1.90181 1.89809 1.85630 2.18571 2.07264 2.02339 1.98624 1.90708 1.89267 1.91357 1.90248 1.85730 2.14044 2.00251 2.14003 2.14712 2.07282 2.06320 1.93387 1.93691 1.95360 1.88207 1.87880 1.87561 2.07283 2.10130 2.10901 2.06923 2.10246 2.11149 1.92811 2.14372 2.21127 2.07810 2.09150 2.11356 2.00389 2.12492 2.15434 0.99377 3.01761 -1.21103 -3.00874 -0.01438 1.68379 -2.50395 -0.45237 -1.28008 0.81536 2.86694 0.01797 -3.13727 2.99911 -0.15612 0.00657 -3.12700 -0.01292 -3.14022 0.00371 3.13713 -1.33645 2.77488 0.77252 2.97863 0.80678 -1.19558 0.81484 -1.35701 2.92381 1.16214 -0.93429 -3.02068 -3.10475 1.08201 -1.00438 -0.89027 -2.98670 1.21010 3.06366 -0.13816 0.92550 -2.27632 -1.22933 1.85203 3.03667 -1.12045 0.91252 -1.07646 1.04961 3.08258 0.96599 3.09205 -1.15816 1.13537 -1.00984 -3.02750 -0.99673 3.14124 1.12358 -3.01332 1.12465 -0.89301 -0.01365 3.10530 -3.09653 0.02242 -3.10433 0.02712 -0.01743 3.11401 0.97216 3.06256 -1.12521 3.11381 -1.07897 1.01644 -1.14269 0.94772 3.04313 3.10719 -0.02452 -0.01340 3.13807 0.00352 3.14080 -3.12798 0.00930 -3.13732 -0.00189 -0.00565 3.12977 -3.14114 0.00667 0.00479 -3.13059 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00000 -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 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 -0.00003 -0.00001 -0.00005 0.00006 0.00002 0.00003 -0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00004 -0.00007 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00011 0.00002 -0.00010 -0.00002 -0.00002 0.00007 -0.00003 -0.00002 -0.00001 0.00002 -0.00000 0.00007 -0.00009 0.00007 -0.00009 0.00006 -0.00005 -0.00003 0.00005 0.00002 -0.00000 0.00001 -0.00006 0.00007 -0.00000 -0.00000 -0.00007 0.00004 -0.00004 0.00004 0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00005 0.00000 -0.00000 0.00005 0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00060 0.00062 0.00065 0.00009 -0.00006 0.00039 0.00052 0.00057 0.00058 0.00070 0.00075 -0.00001 0.00001 -0.00018 -0.00016 0.00011 -0.00000 0.00007 0.00005 -0.00012 0.00000 0.00008 0.00008 0.00004 0.00009 0.00009 0.00004 0.00016 0.00016 0.00012 0.00028 0.00015 0.00010 0.00029 0.00016 0.00010 0.00017 0.00004 -0.00002 -0.00016 -0.00006 -0.00018 -0.00008 -0.00012 -0.00003 -0.00160 -0.00163 -0.00160 -0.00155 -0.00157 -0.00155 -0.00154 -0.00156 -0.00154 -0.00071 -0.00061 -0.00063 -0.00065 -0.00055 -0.00057 -0.00067 -0.00058 -0.00059 0.00018 0.00016 0.00008 0.00006 -0.00017 -0.00018 -0.00008 -0.00010 -0.00028 -0.00028 -0.00024 -0.00040 -0.00039 -0.00035 -0.00037 -0.00036 -0.00032 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00005 0.00005 -0.00007 -0.00007 -0.00007 -0.00006 0.00005 0.00004 0.00004 0.00004 -0.00006 -0.00003 -0.00003 -0.00001 -0.00005 0.00006 0.00002 0.00003 -0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00004 -0.00007 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00011 0.00002 -0.00010 -0.00002 -0.00002 0.00007 -0.00003 -0.00002 -0.00001 0.00002 -0.00000 0.00007 -0.00009 0.00007 -0.00009 0.00006 -0.00005 -0.00003 0.00005 0.00002 -0.00000 0.00001 -0.00006 0.00007 -0.00000 -0.00000 -0.00007 0.00004 -0.00004 0.00004 0.00003 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00005 0.00000 -0.00000 0.00005 0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00060 0.00062 0.00065 0.00009 -0.00006 0.00039 0.00052 0.00057 0.00058 0.00070 0.00075 -0.00001 0.00001 -0.00018 -0.00016 0.00011 -0.00000 0.00007 0.00005 -0.00012 0.00000 0.00008 0.00008 0.00004 0.00009 0.00009 0.00004 0.00016 0.00016 0.00012 0.00028 0.00015 0.00010 0.00029 0.00016 0.00010 0.00017 0.00004 -0.00002 -0.00016 -0.00006 -0.00018 -0.00008 -0.00012 -0.00003 -0.00160 -0.00163 -0.00160 -0.00155 -0.00157 -0.00155 -0.00154 -0.00156 -0.00154 -0.00071 -0.00061 -0.00063 -0.00065 -0.00055 -0.00057 -0.00067 -0.00058 -0.00059 0.00018 0.00016 0.00008 0.00006 -0.00017 -0.00018 -0.00008 -0.00010 -0.00028 -0.00028 -0.00024 -0.00040 -0.00039 -0.00035 -0.00037 -0.00036 -0.00032 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00004 0.00005 0.00005 -0.00007 -0.00007 -0.00007 -0.00006 0.00005 0.00004 0.00004 0.00004 3.34396 3.33078 2.71488 1.82551 2.57688 2.75489 2.53897 2.49594 2.50917 2.57461 2.92037 2.91949 2.91789 2.89496 2.05601 2.06855 2.05970 2.05316 2.90060 2.07045 2.07217 2.65166 2.64749 2.89495 2.07246 2.07006 2.63227 2.62741 2.04195 2.06972 2.06741 2.06651 2.62163 2.04342 2.62042 2.04478 2.03567 2.03879 1.90155 2.12076 1.90887 2.24236 1.79261 1.79115 1.89175 1.81771 1.91640 1.90251 2.00643 1.91936 1.99745 1.91795 1.84574 1.92124 1.91422 1.86109 1.96578 1.89420 1.87327 1.89250 1.93614 1.90071 1.97461 1.91256 1.91661 1.90183 1.89809 1.85631 2.18565 2.07271 2.02339 1.98624 1.90701 1.89271 1.91354 1.90252 1.85733 2.14049 2.00249 2.14001 2.14714 2.07284 2.06316 1.93386 1.93693 1.95354 1.88207 1.87879 1.87566 2.07284 2.10132 2.10898 2.06921 2.10250 2.11147 1.92811 2.14368 2.21130 2.07809 2.09150 2.11357 2.00387 2.12491 2.15437 0.99437 3.01823 -1.21038 -3.00865 -0.01444 1.68419 -2.50343 -0.45180 -1.27950 0.81607 2.86770 0.01796 -3.13726 2.99893 -0.15628 0.00668 -3.12700 -0.01285 -3.14017 0.00359 3.13713 -1.33637 2.77496 0.77256 2.97872 0.80686 -1.19554 0.81501 -1.35685 2.92393 1.16242 -0.93414 -3.02058 -3.10446 1.08216 -1.00428 -0.89011 -2.98666 1.21008 3.06350 -0.13822 0.92533 -2.27640 -1.22945 1.85201 3.03507 -1.12208 0.91092 -1.07800 1.04803 3.08103 0.96445 3.09049 -1.15970 1.13467 -1.01045 -3.02813 -0.99738 3.14069 1.12301 -3.01400 1.12407 -0.89361 -0.01346 3.10545 -3.09644 0.02248 -3.10450 0.02694 -0.01752 3.11392 0.97187 3.06228 -1.12545 3.11341 -1.07936 1.01608 -1.14306 0.94736 3.04281 3.10718 -0.02453 -0.01339 3.13808 0.00355 3.14084 -3.12793 0.00936 -3.13739 -0.00196 -0.00572 3.12971 -3.14109 0.00671 0.00483 -3.13056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.004110 0.001087 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.333669e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.1797681682 37 37 37 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 -0.0475299004 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.370914 0.000000 4.670446 6.696459 0.000000 4.236862 6.469374 2.880731 0.000000 4.085171 5.829773 4.002007 1.363650 0.000000 6.095197 6.718903 4.154815 2.194570 2.260779 0.000000 3.256440 6.121257 1.436667 2.499059 3.377030 4.315317 0.000000 3.233292 6.972985 2.419293 3.831762 4.678555 5.799067 1.545372 0.000000 3.481203 6.790033 2.352852 1.457797 2.462293 3.609931 1.544937 2.515939 0.000000 3.730697 6.777961 3.138636 5.071764 5.810283 6.852663 2.587378 1.531942 3.910817 0.000000 2.789028 4.579649 2.439400 2.897161 3.202242 4.334796 1.544077 2.605120 2.529945 3.039913 0.000000 4.610973 8.057068 4.448462 6.373285 7.143646 8.258501 3.952170 2.559485 5.072962 1.534931 4.529828 0.000000 1.769581 4.014690 3.781044 3.640903 3.495291 5.127438 2.617798 3.221781 3.257151 3.517485 1.403175 4.816029 0.000000 4.047424 4.017218 2.713216 3.378335 3.603715 4.100491 2.535412 3.733846 3.485117 3.904967 1.401027 5.433833 2.377214 0.000000 4.254565 8.391190 5.435428 6.802997 7.405518 8.852425 4.601541 3.142392 5.436765 2.569220 5.086794 1.531939 4.994758 6.206581 0.000000 2.671053 2.721636 4.881688 4.598452 4.140360 5.663834 3.898118 4.553957 4.512685 4.599310 2.452787 5.855117 1.392948 2.768119 6.003348 0.000000 4.539425 2.731586 4.096794 4.386868 4.230153 4.733951 3.842388 4.936231 4.680466 4.909649 2.453361 6.383846 2.774050 1.390353 7.061698 2.415536 0.000000 5.488452 6.944670 3.024305 1.343552 2.209083 1.327810 3.259102 4.669368 2.523403 5.804719 3.669889 7.142313 4.645846 3.693693 7.775236 5.468849 4.669710 0.000000 3.976737 1.762593 4.988737 4.898354 4.458319 5.476344 4.358851 5.250838 5.085007 5.183626 2.817083 6.549683 2.392646 2.387333 6.954313 1.387307 1.386691 5.463334 0.000000 5.303313 6.005393 4.565476 2.096767 1.320781 1.362436 4.291238 5.727893 3.495262 6.786044 4.026307 8.190394 4.461300 3.990599 8.585080 4.866821 4.427908 2.100022 4.840423 0.000000 2.602841 7.134251 3.334691 4.023253 4.677175 6.145088 2.171580 1.087989 2.638573 2.162193 2.998157 2.821569 3.177514 4.317333 2.827974 4.522565 5.398077 5.076595 5.461941 5.869795 0.000000 4.207776 7.971010 2.486374 4.106144 5.159545 6.023055 2.122503 1.094634 2.760060 2.162028 3.488644 2.769248 4.256830 4.479236 3.462236 5.602425 5.776183 4.774871 6.229976 6.141002 1.750333 0.000000 4.346716 7.838923 2.513574 2.079161 3.268800 4.002730 2.153942 2.740518 1.089960 4.216640 3.461512 5.184387 4.277788 4.334373 5.596210 5.570519 5.612490 2.766540 6.118867 4.148623 2.923988 2.535496 0.000000 2.814942 6.817190 3.315930 2.061443 2.545567 4.231333 2.183343 2.740369 1.086494 4.134315 2.854973 5.157230 3.099078 4.024215 5.208921 4.348998 5.058604 3.336646 5.174305 3.791455 2.412135 3.134488 1.770778 0.000000 3.176497 5.904225 3.644783 5.222534 5.722918 6.945759 2.868037 2.161586 4.198363 1.095641 2.746793 2.156286 2.868877 3.598832 2.785210 3.761176 4.356391 6.045935 4.405327 6.707826 2.494922 3.065292 4.740217 4.278295 0.000000 4.569167 6.809783 2.822485 5.237912 6.070922 6.771328 2.781217 2.165153 4.245798 1.096545 3.200684 2.154207 3.976505 3.693615 3.494025 4.944126 4.719292 5.736254 5.244743 6.883124 3.065694 2.537029 4.495787 4.706644 1.754875 0.000000 5.349839 8.920024 4.461142 6.529389 7.457425 8.396976 4.198803 2.783647 5.191559 2.160956 5.075757 1.096707 5.557042 5.948293 2.163095 6.696301 7.031731 7.192400 7.343206 8.469159 3.151410 2.543162 5.072884 5.378735 3.060465 2.506349 0.000000 5.310517 8.166025 5.086717 7.206098 7.941540 8.979151 4.724344 3.484353 5.984513 2.149370 5.092328 1.095435 5.350304 5.811856 2.154005 6.212771 6.624499 7.908167 6.787423 8.931698 3.828741 3.736329 6.149582 6.117179 2.495761 2.407378 1.755496 0.000000 4.982166 6.663052 0.966024 3.788092 4.815344 4.937408 1.974460 2.555661 3.213069 2.771846 2.679278 4.056365 3.997117 2.762389 5.235805 4.999790 4.065498 3.893983 5.008473 5.350054 3.598954 2.660417 3.387513 4.082175 3.303911 2.159080 4.094184 4.523641 0.000000 4.924356 4.857740 2.276109 3.431950 3.934731 3.862845 2.694761 3.952138 3.629535 4.159165 2.141827 5.665806 3.362063 1.080547 6.629164 3.848454 2.126292 3.380374 3.359151 4.117682 4.719419 4.472411 4.274675 4.402038 4.100450 3.710467 6.012325 6.028329 2.261996 0.000000 3.755679 7.700383 5.737448 6.896737 7.315439 8.907591 4.754230 3.484507 5.627709 2.802436 4.908625 2.176740 4.549113 6.015031 1.095254 5.379328 6.686774 7.940596 6.391022 8.503471 3.072146 4.080088 5.981510 5.299498 2.571309 3.766614 3.077559 2.535374 5.537296 6.590642 0.000000 5.265884 9.358438 6.391841 7.842223 8.471864 9.902445 5.643799 4.147020 6.449377 3.513304 6.169412 2.178013 6.068652 7.257029 1.094040 7.029404 8.095992 8.795283 7.976452 9.658329 3.846474 4.305411 6.519471 6.212731 3.767605 4.311506 2.523501 2.466020 6.142317 7.644824 1.769317 0.000000 3.932568 8.603489 5.282959 6.300264 6.907534 8.433353 4.342011 2.885286 4.887228 2.885545 5.008074 2.189566 4.911421 6.256868 1.093560 6.046347 7.200538 7.335883 7.090607 8.135670 2.291556 3.099154 4.963848 4.542946 3.207665 3.891554 2.514828 3.077278 5.274337 6.678851 1.766817 1.763778 0.000000 2.764236 2.864110 5.864513 5.388376 4.780486 6.490978 4.768735 5.245388 5.259579 5.254710 3.426653 6.347506 2.152624 3.849408 6.261501 1.081332 3.397178 6.352276 2.152177 5.550400 5.026887 6.318142 6.315696 4.904638 4.333189 5.729675 7.257697 6.682470 5.994106 4.929728 5.500373 7.230434 6.297483 0.000000 5.621074 2.883917 4.674227 5.064449 4.918374 4.993835 4.686595 5.826790 5.513314 5.731142 3.426977 7.195806 3.856036 2.151586 7.986098 3.398893 1.082055 5.092901 2.153701 4.853405 6.379820 6.589090 6.380323 5.993228 5.230641 5.380629 7.799966 7.350915 4.566719 2.449835 7.635113 8.997022 8.174902 4.295770 0.000000 6.089823 7.659219 2.747733 2.129492 3.235266 2.152445 3.394888 4.669868 2.848757 5.768227 4.101589 7.028273 5.255652 4.078211 7.803415 6.173439 5.187582 1.077239 6.127827 3.155962 5.228333 4.558240 2.742315 3.821963 6.179507 5.568606 6.932238 7.774710 3.572779 3.522276 8.098446 8.770616 7.391380 7.112803 5.537539 0.000000 5.821831 5.900907 5.568132 3.137078 2.099545 2.154075 5.234555 6.654094 4.481896 7.648784 4.760264 9.066606 4.982699 4.623032 9.396789 5.126063 4.767118 3.141985 5.014514 1.078886 6.731672 7.139570 5.180573 4.640544 7.462199 7.766364 9.413862 9.777773 6.304401 4.844603 9.224945 10.477908 8.959816 5.681711 5.096567 4.169245 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3043560 0.2460385 0.1703486 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= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.96D-07 NBFU= 555 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91721967834 -1703.91721968 1 1.698345237553e+03 -7.784020884047e+03 2.494619746565e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.05D+02 5.15D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 3.67D+01 9.09D-01. 111 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 2.70D-01 4.55D-02. 111 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 1.61D-03 2.69D-03. 111 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 4.62D-06 1.77D-04. 100 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 9.09D-09 8.02D-06. 40 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.35D-11 2.83D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.88D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 698 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.318 34.351 287.479 24.952 -30.157 285.607 331.967 38.459 299.787 32.844 -37.796 312.755 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT106178.500S Tue Jul 13 17:58:24 2021 2.41585425e+00 -1.39163387e-01 -1.02880502e+00 3.21318214e+02 3.43509249e+01 2.87478811e+02 2.49523543e+01 -3.01574003e+01 2.85606958e+02 -9.8250 -5.9966 -0.0009 0.0011 0.0015 3.9353 22.4204 26.5896 33.2726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1549 26.5643 33.0103 38.3049 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-0.0359874 0.4050467 0.1634907 0.0067531 0.0260567 0.0119956 0.1434093 0.0553776 0.018357 0.055861 0.0460175 -0.0002752 0.1427818 -0.0690875 0.1277207 -0.0957977 0.1120201 -0.0273844 0.0774192 -0.0047489 -0.2240988 -0.0729398 0.0812441 -0.0740213 0.0833683 0.0271172 0.060507 0.0190165 0.0322982 0.0905435 -0.0636525 -0.047967 -0.0563889 -0.112556 -0.1452184 -0.026249 -0.1039928 -0.0510866 0.1589585 0.0403511 0.0097556 0.0413934 0.1291325 0.0484036 0.0113125 0.0543062 0.0802337 0.095052 0.0608767 0.0895217 0.0606669 0.142561 -0.0209169 0.0814194 -0.0110162 0.0606641 0.1038282 0.0101281 -0.0076713 0.0236021 0.1842797 0.0453722 -0.0330739 0.038029 0.1429938 0.0279255 0.0222133 -0.0442579 0.0245387 0.1696287 0.0427449 -0.034222 0.0515084 0.1161959 315.1672508|-40.6315175|281.8205451|-23.6832282|-25.0170997|297.4161863 -0.000003762 -0.000001599 0.000012156 0.000005544 -0.000006949 -0.000001636 0.000016308 -0.000005081 -0.000000477 -0.000015168 -0.000000579 -0.000010859 0.000023000 0.000002099 0.000012509 0.000014967 0.000016849 0.000007388 -0.000005350 -0.000006270 0.000014912 0.000004719 0.000007526 -0.000011607 0.000019873 -0.000010899 0.000008299 -0.000004162 0.000001495 0.000003967 -0.000017991 -0.000000258 0.000022996 0.000002772 0.000003343 0.000003225 0.000004309 0.000001688 -0.000014726 0.000012604 0.000004480 -0.000025434 0.000007074 -0.000002602 -0.000013552 0.000002415 -0.000005674 0.000000146 -0.000004223 0.000008631 -0.000004791 -0.000020541 -0.000006010 0.000007505 0.000000049 -0.000006035 0.000005207 -0.000013775 -0.000022572 0.000006036 -0.000002742 0.000004967 -0.000007809 -0.000001280 0.000006115 -0.000002281 -0.000002610 0.000004416 0.000000174 -0.000004368 0.000006066 0.000008985 0.000005406 -0.000001930 -0.000004077 -0.000002774 0.000000220 -0.000002716 -0.000006594 0.000004805 -0.000005367 0.000000580 -0.000001057 -0.000005861 -0.000003808 0.000000918 -0.000000312 -0.000003495 0.000001805 0.000000020 0.000000393 -0.000005538 -0.000000785 -0.000008054 0.000001192 -0.000002112 -0.000001285 0.000002993 0.000003806 -0.000004483 -0.000002310 0.000000146 0.000000527 0.000004448 -0.000005382 0.000002353 0.000002937 -0.000001835 0.000003571 -0.000001631 0.000004143 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF29/opt #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 hexaconazole CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 578 A 558 A 558 890 578 82 82 1887.1797681682 37 37 37 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 -0.0475299004 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370914 0.000000 4.670446 6.696459 0.000000 4.236862 6.469374 2.880731 0.000000 4.085171 5.829773 4.002007 1.363650 0.000000 6.095197 6.718903 4.154815 2.194570 2.260779 0.000000 3.256440 6.121257 1.436667 2.499059 3.377030 4.315317 0.000000 3.233292 6.972985 2.419293 3.831762 4.678555 5.799067 1.545372 0.000000 3.481203 6.790033 2.352852 1.457797 2.462293 3.609931 1.544937 2.515939 0.000000 3.730697 6.777961 3.138636 5.071764 5.810283 6.852663 2.587378 1.531942 3.910817 0.000000 2.789028 4.579649 2.439400 2.897161 3.202242 4.334796 1.544077 2.605120 2.529945 3.039913 0.000000 4.610973 8.057068 4.448462 6.373285 7.143646 8.258501 3.952170 2.559485 5.072962 1.534931 4.529828 0.000000 1.769581 4.014690 3.781044 3.640903 3.495291 5.127438 2.617798 3.221781 3.257151 3.517485 1.403175 4.816029 0.000000 4.047424 4.017218 2.713216 3.378335 3.603715 4.100491 2.535412 3.733846 3.485117 3.904967 1.401027 5.433833 2.377214 0.000000 4.254565 8.391190 5.435428 6.802997 7.405518 8.852425 4.601541 3.142392 5.436765 2.569220 5.086794 1.531939 4.994758 6.206581 0.000000 2.671053 2.721636 4.881688 4.598452 4.140360 5.663834 3.898118 4.553957 4.512685 4.599310 2.452787 5.855117 1.392948 2.768119 6.003348 0.000000 4.539425 2.731586 4.096794 4.386868 4.230153 4.733951 3.842388 4.936231 4.680466 4.909649 2.453361 6.383846 2.774050 1.390353 7.061698 2.415536 0.000000 5.488452 6.944670 3.024305 1.343552 2.209083 1.327810 3.259102 4.669368 2.523403 5.804719 3.669889 7.142313 4.645846 3.693693 7.775236 5.468849 4.669710 0.000000 3.976737 1.762593 4.988737 4.898354 4.458319 5.476344 4.358851 5.250838 5.085007 5.183626 2.817083 6.549683 2.392646 2.387333 6.954313 1.387307 1.386691 5.463334 0.000000 5.303313 6.005393 4.565476 2.096767 1.320781 1.362436 4.291238 5.727893 3.495262 6.786044 4.026307 8.190394 4.461300 3.990599 8.585080 4.866821 4.427908 2.100022 4.840423 0.000000 2.602841 7.134251 3.334691 4.023253 4.677175 6.145088 2.171580 1.087989 2.638573 2.162193 2.998157 2.821569 3.177514 4.317333 2.827974 4.522565 5.398077 5.076595 5.461941 5.869795 0.000000 4.207776 7.971010 2.486374 4.106144 5.159545 6.023055 2.122503 1.094634 2.760060 2.162028 3.488644 2.769248 4.256830 4.479236 3.462236 5.602425 5.776183 4.774871 6.229976 6.141002 1.750333 0.000000 4.346716 7.838923 2.513574 2.079161 3.268800 4.002730 2.153942 2.740518 1.089960 4.216640 3.461512 5.184387 4.277788 4.334373 5.596210 5.570519 5.612490 2.766540 6.118867 4.148623 2.923988 2.535496 0.000000 2.814942 6.817190 3.315930 2.061443 2.545567 4.231333 2.183343 2.740369 1.086494 4.134315 2.854973 5.157230 3.099078 4.024215 5.208921 4.348998 5.058604 3.336646 5.174305 3.791455 2.412135 3.134488 1.770778 0.000000 3.176497 5.904225 3.644783 5.222534 5.722918 6.945759 2.868037 2.161586 4.198363 1.095641 2.746793 2.156286 2.868877 3.598832 2.785210 3.761176 4.356391 6.045935 4.405327 6.707826 2.494922 3.065292 4.740217 4.278295 0.000000 4.569167 6.809783 2.822485 5.237912 6.070922 6.771328 2.781217 2.165153 4.245798 1.096545 3.200684 2.154207 3.976505 3.693615 3.494025 4.944126 4.719292 5.736254 5.244743 6.883124 3.065694 2.537029 4.495787 4.706644 1.754875 0.000000 5.349839 8.920024 4.461142 6.529389 7.457425 8.396976 4.198803 2.783647 5.191559 2.160956 5.075757 1.096707 5.557042 5.948293 2.163095 6.696301 7.031731 7.192400 7.343206 8.469159 3.151410 2.543162 5.072884 5.378735 3.060465 2.506349 0.000000 5.310517 8.166025 5.086717 7.206098 7.941540 8.979151 4.724344 3.484353 5.984513 2.149370 5.092328 1.095435 5.350304 5.811856 2.154005 6.212771 6.624499 7.908167 6.787423 8.931698 3.828741 3.736329 6.149582 6.117179 2.495761 2.407378 1.755496 0.000000 4.982166 6.663052 0.966024 3.788092 4.815344 4.937408 1.974460 2.555661 3.213069 2.771846 2.679278 4.056365 3.997117 2.762389 5.235805 4.999790 4.065498 3.893983 5.008473 5.350054 3.598954 2.660417 3.387513 4.082175 3.303911 2.159080 4.094184 4.523641 0.000000 4.924356 4.857740 2.276109 3.431950 3.934731 3.862845 2.694761 3.952138 3.629535 4.159165 2.141827 5.665806 3.362063 1.080547 6.629164 3.848454 2.126292 3.380374 3.359151 4.117682 4.719419 4.472411 4.274675 4.402038 4.100450 3.710467 6.012325 6.028329 2.261996 0.000000 3.755679 7.700383 5.737448 6.896737 7.315439 8.907591 4.754230 3.484507 5.627709 2.802436 4.908625 2.176740 4.549113 6.015031 1.095254 5.379328 6.686774 7.940596 6.391022 8.503471 3.072146 4.080088 5.981510 5.299498 2.571309 3.766614 3.077559 2.535374 5.537296 6.590642 0.000000 5.265884 9.358438 6.391841 7.842223 8.471864 9.902445 5.643799 4.147020 6.449377 3.513304 6.169412 2.178013 6.068652 7.257029 1.094040 7.029404 8.095992 8.795283 7.976452 9.658329 3.846474 4.305411 6.519471 6.212731 3.767605 4.311506 2.523501 2.466020 6.142317 7.644824 1.769317 0.000000 3.932568 8.603489 5.282959 6.300264 6.907534 8.433353 4.342011 2.885286 4.887228 2.885545 5.008074 2.189566 4.911421 6.256868 1.093560 6.046347 7.200538 7.335883 7.090607 8.135670 2.291556 3.099154 4.963848 4.542946 3.207665 3.891554 2.514828 3.077278 5.274337 6.678851 1.766817 1.763778 0.000000 2.764236 2.864110 5.864513 5.388376 4.780486 6.490978 4.768735 5.245388 5.259579 5.254710 3.426653 6.347506 2.152624 3.849408 6.261501 1.081332 3.397178 6.352276 2.152177 5.550400 5.026887 6.318142 6.315696 4.904638 4.333189 5.729675 7.257697 6.682470 5.994106 4.929728 5.500373 7.230434 6.297483 0.000000 5.621074 2.883917 4.674227 5.064449 4.918374 4.993835 4.686595 5.826790 5.513314 5.731142 3.426977 7.195806 3.856036 2.151586 7.986098 3.398893 1.082055 5.092901 2.153701 4.853405 6.379820 6.589090 6.380323 5.993228 5.230641 5.380629 7.799966 7.350915 4.566719 2.449835 7.635113 8.997022 8.174902 4.295770 0.000000 6.089823 7.659219 2.747733 2.129492 3.235266 2.152445 3.394888 4.669868 2.848757 5.768227 4.101589 7.028273 5.255652 4.078211 7.803415 6.173439 5.187582 1.077239 6.127827 3.155962 5.228333 4.558240 2.742315 3.821963 6.179507 5.568606 6.932238 7.774710 3.572779 3.522276 8.098446 8.770616 7.391380 7.112803 5.537539 0.000000 5.821831 5.900907 5.568132 3.137078 2.099545 2.154075 5.234555 6.654094 4.481896 7.648784 4.760264 9.066606 4.982699 4.623032 9.396789 5.126063 4.767118 3.141985 5.014514 1.078886 6.731672 7.139570 5.180573 4.640544 7.462199 7.766364 9.413862 9.777773 6.304401 4.844603 9.224945 10.477908 8.959816 5.681711 5.096567 4.169245 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3043560 0.2460385 0.1703486 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= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.96D-07 NBFU= 555 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91721967838 -1703.91721968 1 1.698345238433e+03 -7.784020884389e+03 2.494619746028e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. PT1088.200S Tue Jul 13 17:59:38 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Wavefunction hexaconazole CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9172197 RMSD=3.268e-09 Dipole=2.5126593,0.2139367,0.7449368 Quadrupole=-0.7793916,-4.0510116,4.8304031,-8.1664745,3.5001129,2.6311988 PG=C01 [X(C14H17Cl2N3O1)] 0 0.8537469929 0.7231114437 -2.2486624254 0 -2.947626947 3.5285459066 0.3059049107 0 1.1382364228 -1.557088648 1.8173945635 0 -0.768246568 -2.5490858503 -0.1009051325 0 -1.7908427797 -2.0646833214 -0.8619521912 0 -2.5992911622 -3.1504565118 0.9487458911 0 1.1311705883 -1.032474452 0.4799559146 0 2.5869224938 -0.7068489406 0.0763094262 0 0.6203661177 -2.2071594862 -0.3837714928 0 3.143176343 0.5802138526 0.69347818 0 0.1485421165 0.1551251352 0.3892828914 0 4.6324113857 0.7987429052 0.3927482776 0 -0.0449756406 0.9610153882 -0.7429680008 0 -0.6775187008 0.431661614 1.4865652196 0 4.9372098673 1.0211032346 -1.0920049499 0 -0.9784188291 1.9943272507 -0.7783885818 0 -1.623411879 1.4506639997 1.4850658973 0 -1.2720078124 -3.1777135169 0.9743544162 0 -1.7594117118 2.2272367717 0.344297993 0 -2.860872693 -2.4554171107 -0.1935011466 0 2.6704650496 -0.667745581 -1.0077622385 0 3.185175111 -1.5622034101 0.4059865476 0 1.2404401552 -3.0800100262 -0.1796827342 0 0.6859611168 -1.9684566487 -1.4416876664 0 2.5750611851 1.4406043937 0.3227985619 0 3.0020477915 0.5621773441 1.7807537009 0 5.2060108303 -0.0598782094 0.7622343878 0 4.9767775844 1.6691031162 0.961837094 0 1.5540732308 -0.9127687065 2.4048761472 0 -0.5851135159 -0.1782389469 2.3737321864 0 4.3521404098 1.8579841189 -1.4881167201 0 5.9959871644 1.2506607572 -1.244374899 0 4.7028331401 0.1385719008 -1.6937357889 0 -1.0955423652 2.5955112472 -1.6695331149 0 -2.2405851616 1.6275281963 2.3560758059 0 -0.6519822016 -3.6395217672 1.7245173069 0 -3.8585942928 -2.2395311871 -0.5426994601 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF29/opt #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 hexaconazole CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 578 A 558 A 558 890 578 82 82 1887.1797681682 37 37 37 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 -0.0475299004 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370914 0.000000 4.670446 6.696459 0.000000 4.236862 6.469374 2.880731 0.000000 4.085171 5.829773 4.002007 1.363650 0.000000 6.095197 6.718903 4.154815 2.194570 2.260779 0.000000 3.256440 6.121257 1.436667 2.499059 3.377030 4.315317 0.000000 3.233292 6.972985 2.419293 3.831762 4.678555 5.799067 1.545372 0.000000 3.481203 6.790033 2.352852 1.457797 2.462293 3.609931 1.544937 2.515939 0.000000 3.730697 6.777961 3.138636 5.071764 5.810283 6.852663 2.587378 1.531942 3.910817 0.000000 2.789028 4.579649 2.439400 2.897161 3.202242 4.334796 1.544077 2.605120 2.529945 3.039913 0.000000 4.610973 8.057068 4.448462 6.373285 7.143646 8.258501 3.952170 2.559485 5.072962 1.534931 4.529828 0.000000 1.769581 4.014690 3.781044 3.640903 3.495291 5.127438 2.617798 3.221781 3.257151 3.517485 1.403175 4.816029 0.000000 4.047424 4.017218 2.713216 3.378335 3.603715 4.100491 2.535412 3.733846 3.485117 3.904967 1.401027 5.433833 2.377214 0.000000 4.254565 8.391190 5.435428 6.802997 7.405518 8.852425 4.601541 3.142392 5.436765 2.569220 5.086794 1.531939 4.994758 6.206581 0.000000 2.671053 2.721636 4.881688 4.598452 4.140360 5.663834 3.898118 4.553957 4.512685 4.599310 2.452787 5.855117 1.392948 2.768119 6.003348 0.000000 4.539425 2.731586 4.096794 4.386868 4.230153 4.733951 3.842388 4.936231 4.680466 4.909649 2.453361 6.383846 2.774050 1.390353 7.061698 2.415536 0.000000 5.488452 6.944670 3.024305 1.343552 2.209083 1.327810 3.259102 4.669368 2.523403 5.804719 3.669889 7.142313 4.645846 3.693693 7.775236 5.468849 4.669710 0.000000 3.976737 1.762593 4.988737 4.898354 4.458319 5.476344 4.358851 5.250838 5.085007 5.183626 2.817083 6.549683 2.392646 2.387333 6.954313 1.387307 1.386691 5.463334 0.000000 5.303313 6.005393 4.565476 2.096767 1.320781 1.362436 4.291238 5.727893 3.495262 6.786044 4.026307 8.190394 4.461300 3.990599 8.585080 4.866821 4.427908 2.100022 4.840423 0.000000 2.602841 7.134251 3.334691 4.023253 4.677175 6.145088 2.171580 1.087989 2.638573 2.162193 2.998157 2.821569 3.177514 4.317333 2.827974 4.522565 5.398077 5.076595 5.461941 5.869795 0.000000 4.207776 7.971010 2.486374 4.106144 5.159545 6.023055 2.122503 1.094634 2.760060 2.162028 3.488644 2.769248 4.256830 4.479236 3.462236 5.602425 5.776183 4.774871 6.229976 6.141002 1.750333 0.000000 4.346716 7.838923 2.513574 2.079161 3.268800 4.002730 2.153942 2.740518 1.089960 4.216640 3.461512 5.184387 4.277788 4.334373 5.596210 5.570519 5.612490 2.766540 6.118867 4.148623 2.923988 2.535496 0.000000 2.814942 6.817190 3.315930 2.061443 2.545567 4.231333 2.183343 2.740369 1.086494 4.134315 2.854973 5.157230 3.099078 4.024215 5.208921 4.348998 5.058604 3.336646 5.174305 3.791455 2.412135 3.134488 1.770778 0.000000 3.176497 5.904225 3.644783 5.222534 5.722918 6.945759 2.868037 2.161586 4.198363 1.095641 2.746793 2.156286 2.868877 3.598832 2.785210 3.761176 4.356391 6.045935 4.405327 6.707826 2.494922 3.065292 4.740217 4.278295 0.000000 4.569167 6.809783 2.822485 5.237912 6.070922 6.771328 2.781217 2.165153 4.245798 1.096545 3.200684 2.154207 3.976505 3.693615 3.494025 4.944126 4.719292 5.736254 5.244743 6.883124 3.065694 2.537029 4.495787 4.706644 1.754875 0.000000 5.349839 8.920024 4.461142 6.529389 7.457425 8.396976 4.198803 2.783647 5.191559 2.160956 5.075757 1.096707 5.557042 5.948293 2.163095 6.696301 7.031731 7.192400 7.343206 8.469159 3.151410 2.543162 5.072884 5.378735 3.060465 2.506349 0.000000 5.310517 8.166025 5.086717 7.206098 7.941540 8.979151 4.724344 3.484353 5.984513 2.149370 5.092328 1.095435 5.350304 5.811856 2.154005 6.212771 6.624499 7.908167 6.787423 8.931698 3.828741 3.736329 6.149582 6.117179 2.495761 2.407378 1.755496 0.000000 4.982166 6.663052 0.966024 3.788092 4.815344 4.937408 1.974460 2.555661 3.213069 2.771846 2.679278 4.056365 3.997117 2.762389 5.235805 4.999790 4.065498 3.893983 5.008473 5.350054 3.598954 2.660417 3.387513 4.082175 3.303911 2.159080 4.094184 4.523641 0.000000 4.924356 4.857740 2.276109 3.431950 3.934731 3.862845 2.694761 3.952138 3.629535 4.159165 2.141827 5.665806 3.362063 1.080547 6.629164 3.848454 2.126292 3.380374 3.359151 4.117682 4.719419 4.472411 4.274675 4.402038 4.100450 3.710467 6.012325 6.028329 2.261996 0.000000 3.755679 7.700383 5.737448 6.896737 7.315439 8.907591 4.754230 3.484507 5.627709 2.802436 4.908625 2.176740 4.549113 6.015031 1.095254 5.379328 6.686774 7.940596 6.391022 8.503471 3.072146 4.080088 5.981510 5.299498 2.571309 3.766614 3.077559 2.535374 5.537296 6.590642 0.000000 5.265884 9.358438 6.391841 7.842223 8.471864 9.902445 5.643799 4.147020 6.449377 3.513304 6.169412 2.178013 6.068652 7.257029 1.094040 7.029404 8.095992 8.795283 7.976452 9.658329 3.846474 4.305411 6.519471 6.212731 3.767605 4.311506 2.523501 2.466020 6.142317 7.644824 1.769317 0.000000 3.932568 8.603489 5.282959 6.300264 6.907534 8.433353 4.342011 2.885286 4.887228 2.885545 5.008074 2.189566 4.911421 6.256868 1.093560 6.046347 7.200538 7.335883 7.090607 8.135670 2.291556 3.099154 4.963848 4.542946 3.207665 3.891554 2.514828 3.077278 5.274337 6.678851 1.766817 1.763778 0.000000 2.764236 2.864110 5.864513 5.388376 4.780486 6.490978 4.768735 5.245388 5.259579 5.254710 3.426653 6.347506 2.152624 3.849408 6.261501 1.081332 3.397178 6.352276 2.152177 5.550400 5.026887 6.318142 6.315696 4.904638 4.333189 5.729675 7.257697 6.682470 5.994106 4.929728 5.500373 7.230434 6.297483 0.000000 5.621074 2.883917 4.674227 5.064449 4.918374 4.993835 4.686595 5.826790 5.513314 5.731142 3.426977 7.195806 3.856036 2.151586 7.986098 3.398893 1.082055 5.092901 2.153701 4.853405 6.379820 6.589090 6.380323 5.993228 5.230641 5.380629 7.799966 7.350915 4.566719 2.449835 7.635113 8.997022 8.174902 4.295770 0.000000 6.089823 7.659219 2.747733 2.129492 3.235266 2.152445 3.394888 4.669868 2.848757 5.768227 4.101589 7.028273 5.255652 4.078211 7.803415 6.173439 5.187582 1.077239 6.127827 3.155962 5.228333 4.558240 2.742315 3.821963 6.179507 5.568606 6.932238 7.774710 3.572779 3.522276 8.098446 8.770616 7.391380 7.112803 5.537539 0.000000 5.821831 5.900907 5.568132 3.137078 2.099545 2.154075 5.234555 6.654094 4.481896 7.648784 4.760264 9.066606 4.982699 4.623032 9.396789 5.126063 4.767118 3.141985 5.014514 1.078886 6.731672 7.139570 5.180573 4.640544 7.462199 7.766364 9.413862 9.777773 6.304401 4.844603 9.224945 10.477908 8.959816 5.681711 5.096567 4.169245 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3043560 0.2460385 0.1703486 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= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.96D-07 NBFU= 555 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91721967838 -1703.91721968 1 1.698345238433e+03 -7.784020884389e+03 2.494619746028e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0122 247.37 0.0038 0.000 81 83 -0.32522 81 84 -0.25877 82 83 -0.36847 82 84 0.43152 -1703.73302571 2 Singlet-A 5.4931 225.71 0.0955 0.000 81 83 -0.19180 81 84 0.21626 82 83 0.48949 82 84 0.39833 3 Singlet-A 5.6697 218.68 0.0012 0.000 82 85 -0.48008 82 86 0.49552 4 Singlet-A 5.8160 213.18 0.0046 0.000 80 83 0.67919 81 84 0.15251 5 Singlet-A 5.8496 211.95 0.0466 0.000 80 84 0.64739 81 83 -0.22251 82 84 -0.12821 6 Singlet-A 5.9732 207.57 0.0365 0.000 80 84 0.10007 81 83 0.13652 81 85 -0.39923 81 86 0.44058 82 85 0.18523 82 86 0.23076 7 Singlet-A 5.9842 207.18 0.0328 0.000 81 83 0.10281 81 85 0.23054 81 86 -0.22692 82 85 0.44655 82 86 0.40803 8 Singlet-A 6.1110 202.89 0.4857 0.000 79 83 -0.10071 79 84 -0.17562 80 84 0.20501 81 83 0.47139 81 84 -0.13407 81 85 0.10831 82 84 0.28686 82 85 -0.13366 82 86 -0.12594 9 Singlet-A 6.1200 202.59 0.2645 0.000 77 83 -0.10146 79 83 0.16736 80 83 -0.13067 80 84 0.10113 81 84 0.53594 82 83 -0.29485 82 84 0.10302 10 Singlet-A 6.2917 197.06 0.0410 0.000 77 83 -0.26156 78 83 -0.12727 79 83 0.56615 81 84 -0.16133 82 83 0.10012 82 87 0.16159 PT51347.300S Tue Jul 13 18:53:18 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Electronic spectrum hexaconazole CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9172197 RMSD=2.722e-09 PG=C01[X(C14H17Cl2N3O1)] 0 0.8537469929 0.7231114437 -2.2486624254 0 -2.947626947 3.5285459066 0.3059049107 0 1.1382364228 -1.557088648 1.8173945635 0 -0.768246568 -2.5490858503 -0.1009051325 0 -1.7908427797 -2.0646833214 -0.8619521912 0 -2.5992911622 -3.1504565118 0.9487458911 0 1.1311705883 -1.032474452 0.4799559146 0 2.5869224938 -0.7068489406 0.0763094262 0 0.6203661177 -2.2071594862 -0.3837714928 0 3.143176343 0.5802138526 0.69347818 0 0.1485421165 0.1551251352 0.3892828914 0 4.6324113857 0.7987429052 0.3927482776 0 -0.0449756406 0.9610153882 -0.7429680008 0 -0.6775187008 0.431661614 1.4865652196 0 4.9372098673 1.0211032346 -1.0920049499 0 -0.9784188291 1.9943272507 -0.7783885818 0 -1.623411879 1.4506639997 1.4850658973 0 -1.2720078124 -3.1777135169 0.9743544162 0 -1.7594117118 2.2272367717 0.344297993 0 -2.860872693 -2.4554171107 -0.1935011466 0 2.6704650496 -0.667745581 -1.0077622385 0 3.185175111 -1.5622034101 0.4059865476 0 1.2404401552 -3.0800100262 -0.1796827342 0 0.6859611168 -1.9684566487 -1.4416876664 0 2.5750611851 1.4406043937 0.3227985619 0 3.0020477915 0.5621773441 1.7807537009 0 5.2060108303 -0.0598782094 0.7622343878 0 4.9767775844 1.6691031162 0.961837094 0 1.5540732308 -0.9127687065 2.4048761472 0 -0.5851135159 -0.1782389469 2.3737321864 0 4.3521404098 1.8579841189 -1.4881167201 0 5.9959871644 1.2506607572 -1.244374899 0 4.7028331401 0.1385719008 -1.6937357889 0 -1.0955423652 2.5955112472 -1.6695331149 0 -2.2405851616 1.6275281963 2.3560758059 0 -0.6519822016 -3.6395217672 1.7245173069 0 -3.8585942928 -2.2395311871 -0.5426994601 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF29/opt #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 hexaconazole CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1069 A 949 A 949 1381 1069 82 82 1887.1797681682 37 37 37 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 -0.0475299004 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370914 0.000000 4.670446 6.696459 0.000000 4.236862 6.469374 2.880731 0.000000 4.085171 5.829773 4.002007 1.363650 0.000000 6.095197 6.718903 4.154815 2.194570 2.260779 0.000000 3.256440 6.121257 1.436667 2.499059 3.377030 4.315317 0.000000 3.233292 6.972985 2.419293 3.831762 4.678555 5.799067 1.545372 0.000000 3.481203 6.790033 2.352852 1.457797 2.462293 3.609931 1.544937 2.515939 0.000000 3.730697 6.777961 3.138636 5.071764 5.810283 6.852663 2.587378 1.531942 3.910817 0.000000 2.789028 4.579649 2.439400 2.897161 3.202242 4.334796 1.544077 2.605120 2.529945 3.039913 0.000000 4.610973 8.057068 4.448462 6.373285 7.143646 8.258501 3.952170 2.559485 5.072962 1.534931 4.529828 0.000000 1.769581 4.014690 3.781044 3.640903 3.495291 5.127438 2.617798 3.221781 3.257151 3.517485 1.403175 4.816029 0.000000 4.047424 4.017218 2.713216 3.378335 3.603715 4.100491 2.535412 3.733846 3.485117 3.904967 1.401027 5.433833 2.377214 0.000000 4.254565 8.391190 5.435428 6.802997 7.405518 8.852425 4.601541 3.142392 5.436765 2.569220 5.086794 1.531939 4.994758 6.206581 0.000000 2.671053 2.721636 4.881688 4.598452 4.140360 5.663834 3.898118 4.553957 4.512685 4.599310 2.452787 5.855117 1.392948 2.768119 6.003348 0.000000 4.539425 2.731586 4.096794 4.386868 4.230153 4.733951 3.842388 4.936231 4.680466 4.909649 2.453361 6.383846 2.774050 1.390353 7.061698 2.415536 0.000000 5.488452 6.944670 3.024305 1.343552 2.209083 1.327810 3.259102 4.669368 2.523403 5.804719 3.669889 7.142313 4.645846 3.693693 7.775236 5.468849 4.669710 0.000000 3.976737 1.762593 4.988737 4.898354 4.458319 5.476344 4.358851 5.250838 5.085007 5.183626 2.817083 6.549683 2.392646 2.387333 6.954313 1.387307 1.386691 5.463334 0.000000 5.303313 6.005393 4.565476 2.096767 1.320781 1.362436 4.291238 5.727893 3.495262 6.786044 4.026307 8.190394 4.461300 3.990599 8.585080 4.866821 4.427908 2.100022 4.840423 0.000000 2.602841 7.134251 3.334691 4.023253 4.677175 6.145088 2.171580 1.087989 2.638573 2.162193 2.998157 2.821569 3.177514 4.317333 2.827974 4.522565 5.398077 5.076595 5.461941 5.869795 0.000000 4.207776 7.971010 2.486374 4.106144 5.159545 6.023055 2.122503 1.094634 2.760060 2.162028 3.488644 2.769248 4.256830 4.479236 3.462236 5.602425 5.776183 4.774871 6.229976 6.141002 1.750333 0.000000 4.346716 7.838923 2.513574 2.079161 3.268800 4.002730 2.153942 2.740518 1.089960 4.216640 3.461512 5.184387 4.277788 4.334373 5.596210 5.570519 5.612490 2.766540 6.118867 4.148623 2.923988 2.535496 0.000000 2.814942 6.817190 3.315930 2.061443 2.545567 4.231333 2.183343 2.740369 1.086494 4.134315 2.854973 5.157230 3.099078 4.024215 5.208921 4.348998 5.058604 3.336646 5.174305 3.791455 2.412135 3.134488 1.770778 0.000000 3.176497 5.904225 3.644783 5.222534 5.722918 6.945759 2.868037 2.161586 4.198363 1.095641 2.746793 2.156286 2.868877 3.598832 2.785210 3.761176 4.356391 6.045935 4.405327 6.707826 2.494922 3.065292 4.740217 4.278295 0.000000 4.569167 6.809783 2.822485 5.237912 6.070922 6.771328 2.781217 2.165153 4.245798 1.096545 3.200684 2.154207 3.976505 3.693615 3.494025 4.944126 4.719292 5.736254 5.244743 6.883124 3.065694 2.537029 4.495787 4.706644 1.754875 0.000000 5.349839 8.920024 4.461142 6.529389 7.457425 8.396976 4.198803 2.783647 5.191559 2.160956 5.075757 1.096707 5.557042 5.948293 2.163095 6.696301 7.031731 7.192400 7.343206 8.469159 3.151410 2.543162 5.072884 5.378735 3.060465 2.506349 0.000000 5.310517 8.166025 5.086717 7.206098 7.941540 8.979151 4.724344 3.484353 5.984513 2.149370 5.092328 1.095435 5.350304 5.811856 2.154005 6.212771 6.624499 7.908167 6.787423 8.931698 3.828741 3.736329 6.149582 6.117179 2.495761 2.407378 1.755496 0.000000 4.982166 6.663052 0.966024 3.788092 4.815344 4.937408 1.974460 2.555661 3.213069 2.771846 2.679278 4.056365 3.997117 2.762389 5.235805 4.999790 4.065498 3.893983 5.008473 5.350054 3.598954 2.660417 3.387513 4.082175 3.303911 2.159080 4.094184 4.523641 0.000000 4.924356 4.857740 2.276109 3.431950 3.934731 3.862845 2.694761 3.952138 3.629535 4.159165 2.141827 5.665806 3.362063 1.080547 6.629164 3.848454 2.126292 3.380374 3.359151 4.117682 4.719419 4.472411 4.274675 4.402038 4.100450 3.710467 6.012325 6.028329 2.261996 0.000000 3.755679 7.700383 5.737448 6.896737 7.315439 8.907591 4.754230 3.484507 5.627709 2.802436 4.908625 2.176740 4.549113 6.015031 1.095254 5.379328 6.686774 7.940596 6.391022 8.503471 3.072146 4.080088 5.981510 5.299498 2.571309 3.766614 3.077559 2.535374 5.537296 6.590642 0.000000 5.265884 9.358438 6.391841 7.842223 8.471864 9.902445 5.643799 4.147020 6.449377 3.513304 6.169412 2.178013 6.068652 7.257029 1.094040 7.029404 8.095992 8.795283 7.976452 9.658329 3.846474 4.305411 6.519471 6.212731 3.767605 4.311506 2.523501 2.466020 6.142317 7.644824 1.769317 0.000000 3.932568 8.603489 5.282959 6.300264 6.907534 8.433353 4.342011 2.885286 4.887228 2.885545 5.008074 2.189566 4.911421 6.256868 1.093560 6.046347 7.200538 7.335883 7.090607 8.135670 2.291556 3.099154 4.963848 4.542946 3.207665 3.891554 2.514828 3.077278 5.274337 6.678851 1.766817 1.763778 0.000000 2.764236 2.864110 5.864513 5.388376 4.780486 6.490978 4.768735 5.245388 5.259579 5.254710 3.426653 6.347506 2.152624 3.849408 6.261501 1.081332 3.397178 6.352276 2.152177 5.550400 5.026887 6.318142 6.315696 4.904638 4.333189 5.729675 7.257697 6.682470 5.994106 4.929728 5.500373 7.230434 6.297483 0.000000 5.621074 2.883917 4.674227 5.064449 4.918374 4.993835 4.686595 5.826790 5.513314 5.731142 3.426977 7.195806 3.856036 2.151586 7.986098 3.398893 1.082055 5.092901 2.153701 4.853405 6.379820 6.589090 6.380323 5.993228 5.230641 5.380629 7.799966 7.350915 4.566719 2.449835 7.635113 8.997022 8.174902 4.295770 0.000000 6.089823 7.659219 2.747733 2.129492 3.235266 2.152445 3.394888 4.669868 2.848757 5.768227 4.101589 7.028273 5.255652 4.078211 7.803415 6.173439 5.187582 1.077239 6.127827 3.155962 5.228333 4.558240 2.742315 3.821963 6.179507 5.568606 6.932238 7.774710 3.572779 3.522276 8.098446 8.770616 7.391380 7.112803 5.537539 0.000000 5.821831 5.900907 5.568132 3.137078 2.099545 2.154075 5.234555 6.654094 4.481896 7.648784 4.760264 9.066606 4.982699 4.623032 9.396789 5.126063 4.767118 3.141985 5.014514 1.078886 6.731672 7.139570 5.180573 4.640544 7.462199 7.766364 9.413862 9.777773 6.304401 4.844603 9.224945 10.477908 8.959816 5.681711 5.096567 4.169245 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3043560 0.2460385 0.1703486 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= 949 RedAO= T EigKep= 1.02D-06 NBF= 949 NBsUse= 945 1.00D-06 EigRej= 8.63D-07 NBFU= 945 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= 1055 1055 1055 1055 1055 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92203318257 -1703.97794838500 -0.055915202426 -1703.97786634525 0.000082039748 -1703.97830246076 -0.000436115503 -1703.97833735024 -0.000034889480 -1703.97834064869 -0.000003298452 -1703.97834121538 -0.000000566695 -1703.97834124337 -0.000000027989 -1703.97834124867 -0.000000005301 -1703.97834124887 -0.000000000200 -1703.97834124872 0.000000000152 -1703.97834124899 -0.000000000266 -1703.97834125 12 1.698082246270e+03 -7.784151984144e+03 2.494952716375e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603716368 LenY= 6602572538 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. PT45686.300S Tue Jul 13 19:41:00 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Single Point hexaconazole CONF29 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9783412 RMSD=5.403e-09 Dipole=2.4883254,0.1824121,0.7504556 Quadrupole=-0.9317245,-3.8669421,4.7986666,-7.9631336,3.5353006,2.555141 PG=C01 [X(C14H17Cl2N3O1)] 0 0.8537469929 0.7231114437 -2.2486624254 0 -2.947626947 3.5285459066 0.3059049107 0 1.1382364228 -1.557088648 1.8173945635 0 -0.768246568 -2.5490858503 -0.1009051325 0 -1.7908427797 -2.0646833214 -0.8619521912 0 -2.5992911622 -3.1504565118 0.9487458911 0 1.1311705883 -1.032474452 0.4799559146 0 2.5869224938 -0.7068489406 0.0763094262 0 0.6203661177 -2.2071594862 -0.3837714928 0 3.143176343 0.5802138526 0.69347818 0 0.1485421165 0.1551251352 0.3892828914 0 4.6324113857 0.7987429052 0.3927482776 0 -0.0449756406 0.9610153882 -0.7429680008 0 -0.6775187008 0.431661614 1.4865652196 0 4.9372098673 1.0211032346 -1.0920049499 0 -0.9784188291 1.9943272507 -0.7783885818 0 -1.623411879 1.4506639997 1.4850658973 0 -1.2720078124 -3.1777135169 0.9743544162 0 -1.7594117118 2.2272367717 0.344297993 0 -2.860872693 -2.4554171107 -0.1935011466 0 2.6704650496 -0.667745581 -1.0077622385 0 3.185175111 -1.5622034101 0.4059865476 0 1.2404401552 -3.0800100262 -0.1796827342 0 0.6859611168 -1.9684566487 -1.4416876664 0 2.5750611851 1.4406043937 0.3227985619 0 3.0020477915 0.5621773441 1.7807537009 0 5.2060108303 -0.0598782094 0.7622343878 0 4.9767775844 1.6691031162 0.961837094 0 1.5540732308 -0.9127687065 2.4048761472 0 -0.5851135159 -0.1782389469 2.3737321864 0 4.3521404098 1.8579841189 -1.4881167201 0 5.9959871644 1.2506607572 -1.244374899 0 4.7028331401 0.1385719008 -1.6937357889 0 -1.0955423652 2.5955112472 -1.6695331149 0 -2.2405851616 1.6275281963 2.3560758059 0 -0.6519822016 -3.6395217672 1.7245173069 0 -3.8585942928 -2.2395311871 -0.5426994601