Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization hexaconazole CONF21 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-2523556/Gau-103743.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523556/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF21/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 CONF21 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 1.7285 1.4125 0.9649 1.3364 1.4433 1.3335 1.3063 1.3113 1.3461 1.5375 1.5366 1.5349 1.524 1.0885 1.0944 1.0902 1.0861 1.5235 1.0941 1.096 1.3961 1.3942 1.5202 1.094 1.0938 1.3869 1.3845 1.0794 1.0916 1.0905 1.0914 1.3824 1.0809 1.381 1.0808 1.0774 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 109.3435 121.1522 109.5883 128.4679 102.3966 101.915 108.7805 104.6085 109.6698 109.2274 114.3635 109.7335 114.6396 110.856 106.5172 109.1129 109.5098 105.8063 112.1379 109.1552 107.4053 109.1523 111.3358 107.5229 111.9149 110.0052 110.8225 109.0801 108.7178 106.1149 125.3248 118.755 115.8622 112.7194 109.1463 109.4354 109.5457 109.629 106.1509 122.5204 114.9704 122.5007 123.0604 119.4907 117.448 111.3547 111.4533 111.3001 107.4951 107.5205 107.509 119.1898 120.1704 120.6386 118.8317 119.9862 121.182 110.5971 123.2668 126.1178 119.3379 120.1333 120.5283 115.4939 121.443 123.0615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56.8296 173.4507 -68.9222 -171.4686 -0.8387 96.4545 -142.4632 -26.1727 -72.2476 48.8347 165.1252 1.0292 179.5558 170.7783 -10.6951 0.4117 -179.1488 -0.7121 -179.1871 0.1758 179.7284 -73.3852 162.5427 47.8969 172.9907 48.9187 -65.7271 49.5899 -74.4822 170.872 70.0965 -50.9874 -169.5318 -173.5916 65.3245 -53.2199 -47.4869 -168.5709 72.8847 176.6146 -6.2765 54.1219 -128.7692 -69.006 108.1028 176.1401 -62.4308 54.6014 -58.8667 62.5624 179.5946 56.5132 177.9424 -65.0254 179.3277 57.369 -58.4007 57.3668 -64.5919 179.6384 -57.9294 -179.8882 64.3422 0.1645 179.0554 -177.0188 1.8721 -178.9099 0.7412 -1.5311 178.12 60.9358 -179.0339 -59.0231 -177.3312 -57.3009 62.7099 -61.2268 58.8034 178.8143 178.0262 -1.5858 -0.9422 179.4457 0.2567 -179.7821 -179.4011 0.5601 179.7956 -0.4468 -0.5942 179.1634 -179.4668 0.7776 0.5726 -179.183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1897.1231671839 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= 1.22D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.29D-07 NBFU= 555 Berny optimization. local minimum Step number 12 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00317 0.00349 0.00428 0.00463 0.00496 0.00896 0.01401 0.01534 0.01825 0.02138 0.02236 0.02266 0.02292 0.02314 0.02317 0.02328 0.02575 0.02668 0.02700 0.03258 0.03610 0.03617 0.03795 0.04434 0.04822 0.04877 0.04908 0.05368 0.05554 0.05614 0.05619 0.06074 0.06876 0.08390 0.08420 0.08667 0.09286 0.09619 0.12239 0.12480 0.12562 0.12906 0.15843 0.15950 0.15997 0.16000 0.16007 0.16011 0.16030 0.16040 0.16445 0.18302 0.20376 0.21810 0.22012 0.22117 0.22381 0.22455 0.23460 0.24316 0.24721 0.24913 0.25081 0.26359 0.26898 0.28961 0.29125 0.29834 0.30224 0.30462 0.32198 0.32609 0.33937 0.34225 0.34363 0.34393 0.34436 0.34531 0.34641 0.34686 0.34761 0.34892 0.35061 0.35543 0.35892 0.35903 0.36179 0.36334 0.36523 0.40448 0.41440 0.43754 0.44405 0.46498 0.47967 0.48692 0.49456 0.50688 0.53329 0.54531 0.56361 0.60738 0.63123 0.63883 -5.23020176e-09 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 3.34382 3.33051 2.71550 1.82523 2.57688 2.75469 2.53900 2.49592 2.50909 2.57466 2.92184 2.91967 2.91737 2.89260 2.05945 2.06802 2.05970 2.05301 2.89342 2.07021 2.07395 2.65149 2.64713 2.89065 2.07244 2.07189 2.63180 2.62758 2.04185 2.06939 2.06741 2.06930 2.62160 2.04349 2.62040 2.04488 2.03566 2.03874 1.90548 2.12230 1.90899 2.24126 1.79250 1.79116 1.89120 1.81447 1.91693 1.90358 2.00530 1.92243 2.00245 1.92650 1.84297 1.90941 1.91647 1.85991 1.96509 1.89237 1.87493 1.89165 1.93799 1.90050 1.95930 1.91440 1.92592 1.90452 1.90138 1.85529 2.18360 2.07498 2.02333 1.96612 1.90322 1.90611 1.91351 1.91437 1.85728 2.14006 2.00247 2.14048 2.14695 2.07279 2.06340 1.93738 1.94539 1.93722 1.88106 1.87878 1.88127 2.07254 2.10100 2.10961 2.06931 2.10277 2.11109 1.92804 2.14387 2.21119 2.07788 2.09171 2.11359 2.00393 2.12493 2.15429 0.97763 3.00087 -1.22568 -3.01176 -0.01403 1.67194 -2.51840 -0.46709 -1.29618 0.79667 2.84798 0.01743 -3.13762 3.00254 -0.15251 0.00651 -3.12723 -0.01246 -3.13996 0.00346 3.13706 -1.35473 2.76173 0.75809 2.96391 0.79718 -1.20646 0.79612 -1.37061 2.90894 1.14300 -0.95027 -3.03704 -3.12567 1.06425 -1.02252 -0.90984 -3.00310 1.19332 3.07733 -0.12089 0.94029 -2.25794 -1.21751 1.86745 3.03116 -1.13161 0.90664 -1.07627 1.04414 3.08240 0.95917 3.07959 -1.16535 3.12105 0.99249 -1.03044 0.99499 -1.13357 3.12669 -1.02367 3.13096 1.10803 -0.01336 3.10717 -3.09982 0.02071 -3.10750 0.02383 -0.01741 3.11392 1.04305 3.14017 -1.04574 -3.11740 -1.02029 1.07699 -1.08398 1.01314 3.11042 3.11073 -0.02259 -0.01133 3.13854 0.00477 -3.14139 -3.12661 0.01042 -3.13900 -0.00260 -0.00572 3.13068 -3.14106 0.00577 0.00512 -3.13123 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00010 0.00002 -0.00007 -0.00001 0.00011 0.00010 0.00010 0.00005 0.00005 0.00005 0.00008 0.00007 0.00007 -0.00007 -0.00006 -0.00006 -0.00001 -0.00000 -0.00000 -0.00004 -0.00003 -0.00003 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00003 0.00021 0.00020 0.00022 0.00022 0.00021 0.00024 0.00021 0.00020 0.00022 0.00010 0.00012 0.00011 0.00010 0.00011 0.00010 0.00009 0.00010 0.00009 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00011 0.00011 0.00010 0.00009 0.00009 0.00009 0.00010 0.00011 0.00010 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 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0.00026 0.00025 0.00029 0.00013 0.00014 0.00013 0.00012 0.00014 0.00013 0.00010 0.00012 0.00011 0.00003 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00013 0.00013 0.00012 0.00011 0.00011 0.00010 0.00013 0.00013 0.00012 -0.00002 -0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 3.34384 3.33053 2.71549 1.82523 2.57685 2.75472 2.53900 2.49592 2.50908 2.57466 2.92184 2.91966 2.91736 2.89261 2.05945 2.06802 2.05970 2.05301 2.89343 2.07021 2.07395 2.65147 2.64713 2.89066 2.07244 2.07189 2.63180 2.62759 2.04186 2.06938 2.06741 2.06930 2.62161 2.04348 2.62040 2.04488 2.03566 2.03874 1.90549 2.12229 1.90898 2.24126 1.79250 1.79114 1.89122 1.81450 1.91690 1.90356 2.00530 1.92242 2.00247 1.92653 1.84297 1.90940 1.91645 1.85991 1.96510 1.89235 1.87493 1.89165 1.93800 1.90051 1.95928 1.91442 1.92591 1.90451 1.90137 1.85531 2.18359 2.07498 2.02333 1.96611 1.90322 1.90612 1.91351 1.91437 1.85730 2.14005 2.00247 2.14049 2.14695 2.07278 2.06341 1.93738 1.94538 1.93721 1.88107 1.87879 1.88127 2.07251 2.10102 2.10962 2.06930 2.10277 2.11110 1.92806 2.14386 2.21117 2.07786 2.09170 2.11361 2.00395 2.12493 2.15428 0.97781 3.00106 -1.22549 -3.01172 -0.01403 1.67186 -2.51849 -0.46718 -1.29620 0.79663 2.84795 0.01736 -3.13763 3.00242 -0.15257 0.00657 -3.12727 -0.01236 -3.13992 0.00336 3.13705 -1.35477 2.76168 0.75803 2.96383 0.79709 -1.20656 0.79606 -1.37068 2.90886 1.14290 -0.95034 -3.03712 -3.12574 1.06421 -1.02257 -0.90992 -3.00316 1.19325 3.07729 -0.12093 0.94023 -2.25799 -1.21755 1.86742 3.03141 -1.13137 0.90692 -1.07598 1.04442 3.08271 0.95943 3.07983 -1.16506 3.12118 0.99264 -1.03031 0.99512 -1.13343 3.12681 -1.02356 3.13108 1.10813 -0.01334 3.10717 -3.09980 0.02070 -3.10749 0.02383 -0.01740 3.11392 1.04318 3.14030 -1.04562 -3.11729 -1.02017 1.07709 -1.08385 1.01327 3.11053 3.11071 -0.02259 -0.01133 3.13855 0.00475 -3.14140 -3.12662 0.01042 -3.13901 -0.00261 -0.00575 3.13065 -3.14104 0.00579 0.00514 -3.13122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000791 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.667613e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7695 1.7624 1.437 0.9659 1.3636 1.4577 1.3436 1.3208 1.3278 1.3625 1.5462 1.545 1.5438 1.5307 1.0898 1.0943 1.0899 1.0864 1.5311 1.0955 1.0975 1.4031 1.4008 1.5297 1.0967 1.0964 1.3927 1.3905 1.0805 1.0951 1.094 1.095 1.3873 1.0814 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 37 109.1757 121.5989 109.3771 128.4145 102.7027 102.6262 108.3576 103.9616 109.8317 109.0669 114.8952 110.1471 114.732 110.3805 105.5944 109.4013 109.8056 106.5652 112.5912 108.4251 107.4256 108.3837 111.0389 108.8909 112.2597 109.6868 110.3468 109.1211 108.9408 106.3002 125.1111 118.8877 115.928 112.6504 109.0466 109.2122 109.6363 109.6852 106.4145 122.6165 114.7331 122.6405 123.0113 118.7618 118.2243 111.0037 111.4626 110.9942 107.777 107.6463 107.789 118.7477 120.3786 120.8719 118.5626 120.48 120.9568 110.4686 122.8346 126.6917 119.0535 119.8461 121.0997 114.8168 121.7496 123.4319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 56.0139 171.937 -70.2262 -172.5614 -0.804 95.7949 -144.2938 -26.762 -74.2657 45.6456 163.1774 0.9986 -179.7722 172.0328 -8.7379 0.3728 -179.1773 -0.7139 -179.9063 0.1985 179.74 -77.62 158.2357 43.4353 169.8195 45.6752 -69.1251 45.6143 -78.53 166.6697 65.4889 -54.4464 -174.0094 -179.0879 60.9769 -58.5861 -52.1297 -172.065 68.372 176.3182 -6.9266 53.8745 -129.3702 -69.7584 106.9968 173.6725 -64.8366 51.9466 -61.6658 59.8251 176.6082 54.9565 176.4473 -66.7695 178.8229 56.8656 -59.04 57.0088 -64.9485 179.1459 -58.6519 179.3908 63.4852 -0.7657 178.0275 -177.6068 1.1864 -178.0464 1.3656 -0.9976 178.4145 59.7625 179.9186 -59.9165 -178.6141 -58.4581 61.7069 -62.1074 58.0487 178.2137 178.2319 -1.2943 -0.6489 179.8249 0.2733 -179.9882 -179.1418 0.5968 -179.8513 -0.1492 -0.3275 179.3746 -179.9694 0.3309 0.2934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0469943310 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 5.310947 0.000000 4.613779 6.631124 0.000000 4.072856 6.384252 2.889511 0.000000 3.847772 5.773563 3.992268 1.336399 0.000000 5.850477 6.504583 4.156345 2.174442 2.243201 0.000000 3.223731 6.072723 1.412497 2.473045 3.326290 4.254238 0.000000 3.224477 6.894678 2.399466 3.800561 4.595275 5.742277 1.537512 0.000000 3.412713 6.752055 2.334780 1.443331 2.421740 3.573920 1.536621 2.506236 0.000000 3.801020 6.717941 3.090650 5.033221 5.734257 6.772161 2.576843 1.523960 3.897432 0.000000 2.751018 4.539853 2.410498 2.831567 3.127812 4.196554 1.534879 2.582020 2.511921 3.039167 0.000000 4.625671 7.958371 4.412297 6.308751 7.019542 8.170925 3.919758 2.525158 5.027970 1.523458 4.496190 0.000000 1.735894 3.978460 3.745654 3.529126 3.347861 4.922551 2.604405 3.201242 3.223966 3.549617 1.396089 4.795502 0.000000 4.001620 3.979685 2.686834 3.354337 3.603556 3.993325 2.521640 3.696545 3.479541 3.864088 1.394230 5.378137 2.364545 0.000000 5.637876 8.214161 5.458563 7.561777 8.216651 9.286584 5.109617 3.887008 6.374392 2.533914 5.410023 1.520165 5.637294 6.061857 0.000000 2.639952 2.690777 4.839900 4.493424 4.016093 5.436281 3.877986 4.518468 4.483935 4.608826 2.439905 5.815569 1.386867 2.751039 6.410432 0.000000 4.492126 2.700321 4.064947 4.352803 4.231557 4.594399 3.823534 4.889483 4.672603 4.863476 2.442738 6.316120 2.760372 1.384545 6.798107 2.399523 0.000000 5.302219 6.772139 3.034240 1.333508 2.181544 1.311337 3.216098 4.644891 2.501212 5.754174 3.556232 7.092175 4.487742 3.598873 8.270045 5.296289 4.552715 0.000000 3.941379 1.728522 4.955878 4.834931 4.410062 5.285465 4.344317 5.210789 5.074647 5.164004 2.811419 6.492784 2.388396 2.380826 6.941991 1.382386 1.381018 5.316841 0.000000 5.026373 5.857077 4.551647 2.059580 1.306283 1.346078 4.219816 5.635704 3.443315 6.687151 3.901215 8.058220 4.254050 3.931811 9.188336 4.656159 4.355202 2.064074 4.699744 0.000000 2.571816 7.025843 3.328928 4.006747 4.588210 6.093655 2.177272 1.088526 2.666521 2.143285 2.961949 2.747683 3.127577 4.270015 4.161000 4.454712 5.333022 5.069024 5.394280 5.771364 0.000000 4.168207 7.910949 2.512642 4.095601 5.089572 6.021498 2.125653 1.094393 2.738423 2.152706 3.480258 2.737680 4.233615 4.473290 4.164411 5.570559 5.759047 4.802033 6.207897 6.084279 1.741137 0.000000 4.313151 7.795076 2.494327 2.074728 3.232450 3.986661 2.156173 2.771810 1.090239 4.226095 3.447494 5.179333 4.258626 4.317630 6.591357 5.548460 5.592988 2.766823 6.104497 4.108542 3.013802 2.552961 0.000000 2.766835 6.836600 3.293414 2.049583 2.510785 4.200284 2.180685 2.704954 1.086146 4.118820 2.872841 5.080617 3.107773 4.057007 6.469101 4.371029 5.098547 3.317281 5.217194 3.745977 2.407347 3.052165 1.755393 0.000000 3.311401 5.817315 3.565415 5.172229 5.643188 6.818160 2.850937 2.158755 4.198378 1.094065 2.730838 2.146532 2.920762 3.513140 2.750215 3.776268 4.263799 5.955609 4.359434 6.581006 2.494757 3.060250 4.762082 4.307876 0.000000 4.668032 6.831999 2.799768 5.240270 6.056465 6.743488 2.805286 2.170496 4.250424 1.095973 3.267457 2.143292 4.072903 3.725214 2.749698 5.028157 4.751921 5.722649 5.306548 6.850261 3.060579 2.532824 4.495489 4.711529 1.750363 0.000000 4.194890 8.084425 4.970983 6.422426 7.004641 8.411427 4.203342 2.738426 5.094785 2.147362 4.724143 1.094042 4.749139 5.790017 2.149572 5.773555 6.672333 7.364881 6.649937 8.144460 2.508265 3.036337 5.293734 4.912630 2.497496 3.046629 0.000000 5.332108 8.841610 4.455817 6.478956 7.342829 8.352093 4.174424 2.750917 5.139964 2.150882 5.054056 1.093808 5.533146 5.921280 2.150456 6.659716 6.993928 7.179294 7.305305 8.364454 3.074661 2.508610 5.058102 5.272362 3.050619 2.495572 1.749028 0.000000 4.942664 6.581861 0.964896 3.787840 4.795730 4.923512 1.956796 2.541172 3.197290 2.719171 2.651072 4.033586 3.967907 2.719453 4.873852 4.956551 4.014906 3.891184 4.963329 5.322586 3.586037 2.705399 3.377205 4.061625 3.200006 2.131597 4.757690 4.117377 0.000000 4.885899 4.812112 2.269755 3.457477 3.987763 3.830204 2.694796 3.928171 3.644099 4.108073 2.142615 5.615418 3.353304 1.079433 6.291026 3.829980 2.111852 3.344283 3.345403 4.132976 4.694976 4.489441 4.270896 4.445053 3.994905 3.714330 6.177068 5.999809 2.225943 0.000000 6.295520 8.357804 5.347732 7.747517 8.491957 9.314972 5.276575 4.224977 6.639270 2.810772 5.593976 2.170455 6.029761 6.029553 1.091559 6.767625 6.773650 8.295651 7.101019 9.356917 4.735717 4.407845 6.806059 6.901822 3.123026 2.578854 3.066854 2.511623 4.622874 6.096130 0.000000 6.374770 9.194647 6.398863 8.452271 9.116419 10.253254 6.028653 4.690819 7.195133 3.484842 6.413141 2.170895 6.570846 7.128852 1.090524 7.352808 7.868235 9.200041 7.956281 10.137748 4.834045 4.835874 7.333299 7.214285 3.750177 3.756015 2.486744 2.497237 5.848893 7.359547 1.759674 0.000000 5.348803 7.524448 5.772177 7.686356 8.184853 9.352181 5.285788 4.207456 6.592987 2.795162 5.277635 2.169682 5.297188 5.878789 1.091434 5.872276 6.416078 8.442931 6.398235 9.143368 4.380487 4.724499 6.975340 6.619988 2.562923 3.103063 2.519154 3.067125 5.189043 6.251190 1.760695 1.759730 0.000000 2.738749 2.839382 5.821341 5.268846 4.628716 6.242648 4.747290 5.210674 5.225084 5.275890 3.412304 6.312788 2.144429 3.831898 6.851342 1.080915 3.381474 6.168251 2.145312 5.309711 4.954302 6.278997 6.292198 4.918053 4.375511 5.821757 6.111539 7.217475 5.952356 4.910843 7.325688 7.711741 6.213660 0.000000 5.572657 2.865698 4.637223 5.048563 4.956306 4.884780 4.661636 5.771568 5.506274 5.663868 3.411801 7.114378 3.841013 2.140311 7.484256 3.385156 1.080812 4.992078 2.149651 4.830009 6.310399 6.568613 6.355382 6.034993 5.108896 5.385905 7.565905 7.755044 4.504212 2.422399 7.330923 8.567199 7.105675 4.283595 0.000000 5.950239 7.479153 2.762433 2.124875 3.208399 2.132098 3.367135 4.682635 2.837879 5.743431 4.001587 7.025039 5.126606 3.969500 8.185110 6.021165 5.054269 1.077363 5.982083 3.119598 5.267651 4.633971 2.754427 3.812026 6.107450 5.561548 7.414724 6.973687 3.578395 3.450113 8.104296 9.093472 8.475071 6.954926 5.402486 0.000000 5.510260 5.736532 5.555077 3.098453 2.083256 2.135337 5.159698 6.547747 4.427465 7.537605 4.632106 8.913300 4.755439 4.569207 9.996374 4.885334 4.697227 3.105898 4.856552 1.078668 6.608519 7.069390 5.137671 4.589669 7.320523 7.731521 8.950242 9.290078 6.276642 4.868477 10.193080 10.953427 9.865558 5.395756 5.088231 4.131948 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3041297 0.2450911 0.1720736 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.370342 0.000000 4.668501 6.698648 0.000000 4.236510 6.498679 2.865250 0.000000 4.093297 5.847718 3.977622 1.363624 0.000000 6.113218 6.799975 4.135028 2.194493 2.260821 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0.000000 6.190809 8.303613 5.392832 7.773358 8.541382 9.369737 5.279172 4.237937 6.660525 2.810004 5.545472 2.177125 5.940124 5.996380 1.095073 6.671764 6.725738 8.331589 7.022459 9.423517 4.766566 4.434911 6.819839 6.935627 3.113832 2.585394 3.077448 2.524745 4.661559 6.088227 0.000000 6.355191 9.283204 6.443427 8.514395 9.245088 10.345861 6.059400 4.718480 7.233764 3.501311 6.440910 2.182068 6.585623 7.173738 1.094026 7.384193 7.924051 9.248559 8.004334 10.279021 4.892243 4.858340 7.323478 7.288905 3.768664 3.775015 2.507265 2.505318 5.882816 7.401632 1.768511 0.000000 5.235985 7.612057 5.868465 7.757145 8.296312 9.504831 5.321683 4.226392 6.613967 2.811034 5.306022 2.176970 5.270136 5.960526 1.095025 5.865781 6.506129 8.548941 6.447143 9.302965 4.402719 4.744088 6.959348 6.628529 2.575831 3.134839 2.521419 3.077447 5.306889 6.356342 1.767845 1.768607 0.000000 2.763535 2.864311 5.865121 5.404044 4.795014 6.543426 4.766734 5.246596 5.254855 5.246033 3.426506 6.348537 2.152239 3.849569 6.828250 1.081366 3.397409 6.391493 2.152549 5.590996 5.041578 6.319234 6.307856 4.888709 4.325449 5.706877 6.231938 7.258506 6.009390 4.929838 7.214114 7.739121 6.177017 0.000000 5.620672 2.883665 4.677573 5.098070 4.930253 5.075205 4.688323 5.818917 5.528080 5.713072 3.426943 7.178837 3.855610 2.151912 7.543243 3.398765 1.082106 5.167036 2.153479 4.896160 6.387857 6.575966 6.400842 5.997052 5.230471 5.346243 7.690875 7.765537 4.575664 2.450436 7.302011 8.635939 7.227565 4.295923 0.000000 6.095304 7.733385 2.749096 2.129591 3.235359 2.152338 3.405088 4.664059 2.847532 5.779458 4.139080 7.009974 5.287476 4.145524 8.212452 6.220333 5.265254 1.077224 6.194295 3.155927 5.225465 4.533394 2.729879 3.818146 6.210715 5.599005 7.391020 6.894959 3.576334 3.598385 8.125317 9.090243 8.555250 7.154121 5.627501 0.000000 5.845809 5.955857 5.539298 3.136962 2.099528 2.154033 5.231159 6.660537 4.482594 7.653884 4.771991 9.064558 5.008323 4.638830 10.143947 5.165747 4.799837 3.141927 5.058011 1.078855 6.762202 7.137586 5.180640 4.646140 7.481931 7.765093 9.162075 9.402179 6.284749 4.848416 10.265440 11.122598 10.047761 5.726753 5.130056 4.169146 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2910525 0.2429107 0.1664732 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= 573 572 572 572 573 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 1872.3018929047 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 -0.0460359837 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 1876.3855585906 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 -0.0464836211 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 1876.3746619464 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 -0.0467214585 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 1875.3419043890 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 -0.0464815397 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 1875.8067683667 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 -0.0464620691 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 1875.8146329155 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 -0.0464811253 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 1875.6355148341 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 -0.0464711095 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 1875.5163362558 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 -0.0464623604 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 1875.4731648501 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 -0.0464556739 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 1875.4345091915 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 -0.0464507057 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 1875.4303421966 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 -0.0464501718 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= 1.33D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.80D-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= 572 570 570 570 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.36881355726 -1703.58915385686 -0.220340299598 -1703.89182000837 -0.302666151510 -1703.90260055674 -0.010780548375 -1703.91339974795 -0.010799191210 -1703.91380776650 -0.000408018549 -1703.91385411481 -0.000046348311 -1703.91385685287 -0.000002738052 -1703.91385708886 -0.000000235997 -1703.91385712644 -0.000000037581 -1703.91385712878 -0.000000002339 -1703.91385712893 -0.000000000146 -1703.91385712923 -0.000000000301 -1703.91385712926 -0.000000000030 -1703.91385712929 -0.000000000030 -1703.91385713 15 1.698974705942e+03 -7.804383639621e+03 2.504413142786e+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. -2.49085209e+00 -1.56552536e-01 -6.50906627e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 0.005432378 -0.002162175 -0.013749811 -0.009949577 0.011416407 0.000145749 0.002005028 -0.006411999 0.012865425 0.012062154 -0.004925331 0.001958840 -0.003689550 0.008301135 -0.016557666 -0.011624818 -0.003642778 0.009103319 0.000801303 0.002851959 -0.010225965 0.003708751 -0.001710934 -0.002155087 0.006984226 -0.003925352 -0.005273248 -0.000579386 0.001490091 0.000973996 0.000436500 0.000443741 0.001716226 0.001342704 -0.001035976 -0.001414807 -0.001914088 0.001885713 0.004821717 -0.000010960 -0.001136218 0.004678631 0.002233365 0.002560701 0.000772723 -0.001288627 0.003081422 -0.003901762 -0.001648693 0.000008435 0.005029209 0.010477927 -0.007383578 0.010854739 0.005067717 -0.005830311 -0.000496968 -0.018700406 0.003449875 -0.003031565 -0.000815000 0.000265903 -0.000275102 -0.000724687 -0.000803446 0.001299260 0.000247814 0.000386807 0.001868391 -0.000528811 0.001149228 0.000004354 -0.000910974 0.000698995 -0.000607579 -0.000296275 -0.000449097 0.001143237 -0.000366983 0.000026345 -0.001865835 0.000786648 -0.001580387 0.000684032 0.000338865 0.000322230 0.001338791 0.000790830 -0.001021326 0.000052934 -0.000219477 -0.000303907 0.002423163 0.002358364 0.000227123 -0.000888802 -0.001605462 0.001773348 -0.000755892 -0.000126670 0.000233638 -0.000429612 -0.000895982 0.000785128 0.000595779 0.001302574 0.000768253 -0.000490997 -0.000480720 0.000196340 -0.000209819 0.018700406 0.004786359 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.91767103563 -1703.91767337979 -0.000002344166 -1703.91767339777 -0.000000017975 -1703.91767341209 -0.000000014317 -1703.91767341418 -0.000000002095 -1703.91767341438 -0.000000000199 -1703.91767341436 0.000000000025 -1703.91767341454 -0.000000000183 -1703.91767341 8 1.698343799786e+03 -7.760503922269e+03 2.482851977628e+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) PT116509.900S Tue Jul 13 10:51:17 2021 -2.52815649e+00 -2.51540137e-01 -6.56327478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9176734 5.454E-9 5.407E-6 -0.5672055,-3.9336809,4.5008864,-8.6943541,3.480908,3.2176697 C01 [X(C14H17Cl2N3O1)] 2.5735564 0.1553985 0.4881314 0.000003298 -0.000000516 -0.000005711 -0.000003316 0.000008549 0.000009005 0.000001135 0.000001177 -0.000001355 -0.000012908 -0.000004714 -0.000003257 0.000005850 0.000004593 0.000010755 0.000001919 0.000008049 0.000009239 0.000000252 -0.000002403 -0.000000121 -0.000005428 -0.000005385 -0.000006323 0.000003798 0.000012669 -0.000009605 -0.000004893 0.000006831 -0.000000415 0.000000781 0.000000248 -0.000004457 0.000003219 -0.000006127 -0.000007785 -0.000002911 -0.000000753 0.000021766 0.000003701 -0.000001904 0.000002609 0.000002236 0.000000789 0.000001912 -0.000000355 0.000010236 -0.000008663 -0.000003894 0.000003814 0.000007459 -0.000012235 0.000001793 -0.000012762 0.000009226 -0.000010790 0.000010228 0.000004287 -0.000009428 -0.000004270 0.000002815 0.000000939 -0.000005274 -0.000000938 -0.000000329 -0.000002979 -0.000002000 0.000000519 -0.000002432 -0.000002738 0.000001302 -0.000003015 0.000002415 -0.000001086 0.000000375 0.000003640 -0.000004204 -0.000001007 -0.000001518 0.000001631 -0.000001849 -0.000000877 -0.000002102 -0.000003882 -0.000002334 -0.000001864 0.000001382 0.000003561 -0.000003974 0.000003310 0.000003172 -0.000004417 -0.000002386 0.000000444 -0.000002061 -0.000003761 0.000000661 -0.000001259 -0.000000216 -0.000001912 0.000002727 0.000007842 0.000003778 -0.000002411 0.000004769 -0.000000508 -0.000003397 -0.000002584 -0.000001423 0.000003259 0.000003455 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 CONF21 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 CONF21 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/CONF21/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 1.7695 1.7624 1.437 0.9659 1.3636 1.4577 1.3436 1.3208 1.3278 1.3625 1.5462 1.545 1.5438 1.5307 1.0898 1.0943 1.0899 1.0864 1.5311 1.0955 1.0975 1.4031 1.4008 1.5297 1.0967 1.0964 1.3927 1.3905 1.0805 1.0951 1.094 1.095 1.3873 1.0814 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 37 109.1757 121.5989 109.3771 128.4145 102.7027 102.6262 108.3576 103.9616 109.8317 109.0669 114.8952 110.1471 114.732 110.3805 105.5944 109.4013 109.8056 106.5652 112.5912 108.4251 107.4256 108.3837 111.0389 108.8909 112.2597 109.6868 110.3468 109.1211 108.9408 106.3002 125.1111 118.8877 115.928 112.6504 109.0466 109.2122 109.6363 109.6852 106.4145 122.6165 114.7331 122.6405 123.0113 118.7618 118.2243 111.0037 111.4626 110.9942 107.777 107.6463 107.789 118.7477 120.3786 120.8719 118.5626 120.48 120.9568 110.4686 122.8346 126.6917 119.0535 119.8461 121.0997 114.8168 121.7496 123.4319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 56.0139 171.937 -70.2262 -172.5614 -0.804 95.7949 -144.2938 -26.762 -74.2657 45.6456 163.1774 0.9986 -179.7722 172.0328 -8.7379 0.3728 -179.1773 -0.7139 -179.9063 0.1985 179.74 -77.62 158.2357 43.4353 169.8195 45.6752 -69.1251 45.6143 -78.53 166.6697 65.4889 -54.4464 -174.0094 -179.0879 60.9769 -58.5861 -52.1297 -172.065 68.372 176.3182 -6.9266 53.8745 -129.3702 -69.7584 106.9968 173.6725 -64.8366 51.9466 -61.6658 59.8251 176.6082 54.9565 176.4473 -66.7695 178.8229 56.8656 -59.04 57.0088 -64.9485 179.1459 -58.6519 179.3908 63.4852 -0.7657 178.0275 -177.6068 1.1864 -178.0464 1.3656 -0.9976 178.4145 59.7625 179.9186 -59.9165 -178.6141 -58.4581 61.7069 -62.1074 58.0487 178.2137 178.2319 -1.2943 -0.6489 179.8249 0.2733 -179.9882 -179.1418 0.5968 -179.8513 -0.1492 -0.3275 179.3746 -179.9694 0.3309 0.2934 -179.4064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00222 0.00244 0.00275 0.00308 0.00362 0.00490 0.00635 0.00799 0.00941 0.01282 0.01730 0.01778 0.02068 0.02362 0.02390 0.02499 0.02661 0.02942 0.03378 0.03639 0.03663 0.03767 0.03790 0.03826 0.03925 0.04014 0.04256 0.04485 0.04525 0.05055 0.05647 0.05816 0.06918 0.07132 0.07246 0.07458 0.07732 0.08280 0.08481 0.09868 0.11078 0.11289 0.11437 0.11871 0.11937 0.11971 0.12322 0.12380 0.13400 0.13599 0.14806 0.15331 0.15681 0.16302 0.17286 0.17901 0.18086 0.18296 0.19359 0.20422 0.20850 0.21797 0.22335 0.22461 0.22782 0.23905 0.25213 0.25277 0.26221 0.26742 0.28147 0.28368 0.29534 0.30284 0.31903 0.32017 0.32147 0.32771 0.32939 0.33047 0.33049 0.33414 0.33666 0.34042 0.34133 0.34448 0.35349 0.35771 0.36210 0.36437 0.36734 0.37089 0.37343 0.37999 0.39824 0.40015 0.41998 0.43724 0.46035 0.46445 0.48874 0.50422 0.51610 0.55090 0.64007 Angle between quadratic step and forces= 75.28 degrees. 1 2 0.00027692 0.00000006 0.00000006 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 3.34382 3.33051 2.71550 1.82523 2.57688 2.75469 2.53900 2.49592 2.50909 2.57466 2.92184 2.91967 2.91737 2.89260 2.05945 2.06802 2.05970 2.05301 2.89342 2.07021 2.07395 2.65149 2.64713 2.89065 2.07244 2.07189 2.63180 2.62758 2.04185 2.06939 2.06741 2.06930 2.62160 2.04349 2.62040 2.04488 2.03566 2.03874 1.90548 2.12230 1.90899 2.24126 1.79250 1.79116 1.89120 1.81447 1.91693 1.90358 2.00530 1.92243 2.00245 1.92650 1.84297 1.90941 1.91647 1.85991 1.96509 1.89237 1.87493 1.89165 1.93799 1.90050 1.95930 1.91440 1.92592 1.90452 1.90138 1.85529 2.18360 2.07498 2.02333 1.96612 1.90322 1.90611 1.91351 1.91437 1.85728 2.14006 2.00247 2.14048 2.14695 2.07279 2.06340 1.93738 1.94539 1.93722 1.88106 1.87878 1.88127 2.07254 2.10100 2.10961 2.06931 2.10277 2.11109 1.92804 2.14387 2.21119 2.07788 2.09171 2.11359 2.00393 2.12493 2.15429 0.97763 3.00087 -1.22568 -3.01176 -0.01403 1.67194 -2.51840 -0.46709 -1.29618 0.79667 2.84798 0.01743 -3.13762 3.00254 -0.15251 0.00651 -3.12723 -0.01246 -3.13996 0.00346 3.13706 -1.35473 2.76173 0.75809 2.96391 0.79718 -1.20646 0.79612 -1.37061 2.90894 1.14300 -0.95027 -3.03704 -3.12567 1.06425 -1.02252 -0.90984 -3.00310 1.19332 3.07733 -0.12089 0.94029 -2.25794 -1.21751 1.86745 3.03116 -1.13161 0.90664 -1.07627 1.04414 3.08240 0.95917 3.07959 -1.16535 3.12105 0.99249 -1.03044 0.99499 -1.13357 3.12669 -1.02367 3.13096 1.10803 -0.01336 3.10717 -3.09982 0.02071 -3.10750 0.02383 -0.01741 3.11392 1.04305 3.14017 -1.04574 -3.11740 -1.02029 1.07699 -1.08398 1.01314 3.11042 3.11073 -0.02259 -0.01133 3.13854 0.00477 -3.14139 -3.12661 0.01042 -3.13900 -0.00260 -0.00572 3.13068 -3.14106 0.00577 0.00512 -3.13123 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00000 0.00000 -0.00003 0.00003 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00003 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00039 0.00037 0.00037 0.00010 -0.00003 -0.00026 -0.00030 -0.00031 -0.00010 -0.00014 -0.00015 -0.00001 -0.00002 -0.00016 -0.00016 0.00007 -0.00001 0.00005 0.00006 -0.00008 0.00001 -0.00000 -0.00005 -0.00005 -0.00001 -0.00006 -0.00006 -0.00001 -0.00005 -0.00006 -0.00009 -0.00004 -0.00004 -0.00009 -0.00004 -0.00005 -0.00008 -0.00003 -0.00004 -0.00008 -0.00010 -0.00009 -0.00010 -0.00007 -0.00009 0.00036 0.00034 0.00038 0.00043 0.00041 0.00045 0.00040 0.00038 0.00043 0.00023 0.00025 0.00023 0.00021 0.00023 0.00021 0.00018 0.00020 0.00018 0.00002 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00023 0.00024 0.00022 0.00021 0.00021 0.00020 0.00023 0.00023 0.00021 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00005 0.00005 -0.00000 0.00000 -0.00003 0.00003 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00003 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00039 0.00037 0.00037 0.00010 -0.00003 -0.00026 -0.00030 -0.00031 -0.00010 -0.00014 -0.00015 -0.00001 -0.00002 -0.00016 -0.00016 0.00007 -0.00001 0.00005 0.00006 -0.00008 0.00001 -0.00000 -0.00005 -0.00005 -0.00001 -0.00006 -0.00006 -0.00001 -0.00005 -0.00006 -0.00009 -0.00004 -0.00004 -0.00009 -0.00004 -0.00005 -0.00008 -0.00003 -0.00004 -0.00008 -0.00010 -0.00009 -0.00010 -0.00007 -0.00009 0.00036 0.00034 0.00038 0.00043 0.00041 0.00045 0.00040 0.00038 0.00043 0.00023 0.00025 0.00023 0.00021 0.00023 0.00021 0.00018 0.00020 0.00018 0.00002 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00023 0.00024 0.00022 0.00021 0.00021 0.00020 0.00023 0.00023 0.00021 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00001 3.34387 3.33057 2.71550 1.82523 2.57685 2.75472 2.53900 2.49591 2.50907 2.57466 2.92184 2.91966 2.91736 2.89261 2.05946 2.06802 2.05971 2.05301 2.89343 2.07021 2.07395 2.65146 2.64714 2.89067 2.07243 2.07189 2.63180 2.62759 2.04186 2.06938 2.06741 2.06930 2.62161 2.04348 2.62040 2.04488 2.03566 2.03874 1.90549 2.12230 1.90898 2.24125 1.79250 1.79115 1.89119 1.81449 1.91691 1.90355 2.00533 1.92242 2.00246 1.92655 1.84295 1.90941 1.91644 1.85990 1.96510 1.89234 1.87495 1.89163 1.93801 1.90051 1.95927 1.91443 1.92589 1.90450 1.90139 1.85532 2.18360 2.07498 2.02333 1.96612 1.90321 1.90612 1.91351 1.91437 1.85730 2.14004 2.00247 2.14051 2.14694 2.07279 2.06341 1.93739 1.94538 1.93721 1.88107 1.87879 1.88127 2.07250 2.10103 2.10962 2.06930 2.10277 2.11111 1.92806 2.14387 2.21117 2.07786 2.09169 2.11362 2.00394 2.12494 2.15428 0.97802 3.00124 -1.22531 -3.01167 -0.01407 1.67167 -2.51870 -0.46739 -1.29628 0.79653 2.84784 0.01742 -3.13763 3.00238 -0.15267 0.00658 -3.12725 -0.01241 -3.13990 0.00338 3.13706 -1.35473 2.76168 0.75804 2.96390 0.79713 -1.20652 0.79612 -1.37066 2.90888 1.14291 -0.95031 -3.03708 -3.12576 1.06420 -1.02257 -0.90991 -3.00313 1.19328 3.07725 -0.12099 0.94020 -2.25804 -1.21758 1.86736 3.03152 -1.13127 0.90702 -1.07584 1.04456 3.08285 0.95957 3.07997 -1.16492 3.12127 0.99274 -1.03022 0.99520 -1.13333 3.12690 -1.02349 3.13116 1.10821 -0.01335 3.10716 -3.09979 0.02071 -3.10747 0.02384 -0.01740 3.11391 1.04329 3.14041 -1.04552 -3.11720 -1.02007 1.07718 -1.08375 1.01337 3.11063 3.11070 -0.02260 -0.01133 3.13855 0.00475 -3.14140 -3.12662 0.01042 -3.13900 -0.00261 -0.00575 3.13065 -3.14104 0.00579 0.00514 -3.13122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001316 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.650738e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7695 1.7624 1.437 0.9659 1.3636 1.4577 1.3436 1.3208 1.3278 1.3625 1.5462 1.545 1.5438 1.5307 1.0898 1.0943 1.0899 1.0864 1.5311 1.0955 1.0975 1.4031 1.4008 1.5297 1.0967 1.0964 1.3927 1.3905 1.0805 1.0951 1.094 1.095 1.3873 1.0814 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 37 109.1757 121.5989 109.3771 128.4145 102.7027 102.6262 108.3576 103.9616 109.8317 109.0669 114.8952 110.1471 114.732 110.3805 105.5944 109.4013 109.8056 106.5652 112.5912 108.4251 107.4256 108.3837 111.0389 108.8909 112.2597 109.6868 110.3468 109.1211 108.9408 106.3002 125.1111 118.8877 115.928 112.6504 109.0466 109.2122 109.6363 109.6852 106.4145 122.6165 114.7331 122.6405 123.0113 118.7618 118.2243 111.0037 111.4626 110.9942 107.777 107.6463 107.789 118.7477 120.3786 120.8719 118.5626 120.48 120.9568 110.4686 122.8346 126.6917 119.0535 119.8461 121.0997 114.8168 121.7496 123.4319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 56.0139 171.937 -70.2262 -172.5614 -0.804 95.7949 -144.2938 -26.762 -74.2657 45.6456 163.1774 0.9986 -179.7722 172.0328 -8.7379 0.3728 -179.1773 -0.7139 -179.9063 0.1985 179.74 -77.62 158.2357 43.4353 169.8195 45.6752 -69.1251 45.6143 -78.53 166.6697 65.4889 -54.4464 -174.0094 -179.0879 60.9769 -58.5861 -52.1297 -172.065 68.372 176.3182 -6.9266 53.8745 -129.3702 -69.7584 106.9968 173.6725 -64.8366 51.9466 -61.6658 59.8251 176.6082 54.9565 176.4473 -66.7695 178.8229 56.8656 -59.04 57.0088 -64.9485 179.1459 -58.6519 179.3908 63.4852 -0.7657 178.0275 -177.6068 1.1864 -178.0464 1.3656 -0.9976 178.4145 59.7625 179.9186 -59.9165 -178.6141 -58.4581 61.7069 -62.1074 58.0487 178.2137 178.2319 -1.2943 -0.6489 179.8249 0.2733 -179.9882 -179.1418 0.5968 -179.8513 -0.1492 -0.3275 179.3746 -179.9694 0.3309 0.2934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1875.4303421966 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 -0.0464501718 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.370342 0.000000 4.668501 6.698648 0.000000 4.236510 6.498679 2.865250 0.000000 4.093297 5.847718 3.977622 1.363624 0.000000 6.113218 6.799975 4.135028 2.194493 2.260821 0.000000 3.252835 6.120938 1.436980 2.498483 3.371596 4.318494 0.000000 3.241592 6.968172 2.419722 3.833085 4.684740 5.799759 1.546169 0.000000 3.466290 6.796252 2.350176 1.457720 2.463228 3.609690 1.545020 2.517632 0.000000 3.733084 6.760397 3.153575 5.075134 5.811839 6.861930 2.591141 1.530695 3.912126 0.000000 2.788586 4.579347 2.439977 2.910238 3.203748 4.365205 1.543807 2.604541 2.532491 3.035741 0.000000 4.616970 8.047714 4.446240 6.359987 7.137090 8.249111 3.942093 2.542241 5.056497 1.531130 4.522695 0.000000 1.769471 4.014032 3.781200 3.652530 3.503350 5.163363 2.616065 3.224363 3.252824 3.513122 1.403106 4.814815 0.000000 4.046921 4.017278 2.715391 3.403157 3.608039 4.152750 2.536737 3.728075 3.496501 3.893373 1.400802 5.420225 2.376915 0.000000 5.574034 8.266942 5.519688 7.618553 8.321600 9.386632 5.136428 3.910085 6.405591 2.547190 5.420326 1.529668 5.615970 6.098588 0.000000 2.670712 2.721299 4.882776 4.616872 4.153427 5.717640 3.896875 4.554002 4.511424 4.589810 2.452798 5.852837 1.392686 2.768246 6.401096 0.000000 4.538943 2.731574 4.099345 4.416928 4.241360 4.806082 3.843299 4.929879 4.691656 4.893682 2.453143 6.369988 2.773564 1.390457 6.837937 2.415509 0.000000 5.497023 7.010068 3.012422 1.343579 2.209168 1.327753 3.264665 4.667541 2.522705 5.813504 3.701059 7.128247 4.675388 3.748446 8.332429 5.512081 4.735582 0.000000 3.976353 1.762433 4.990726 4.924924 4.472819 5.546348 4.358660 5.247041 5.090582 5.168963 2.816945 6.541132 2.392199 2.387446 6.958974 1.387291 1.386657 5.522234 0.000000 5.321976 6.059388 4.539580 2.096666 1.320783 1.362451 4.289260 5.732644 3.495747 6.791566 4.042026 8.184980 4.487029 4.015175 9.316075 4.905645 4.468306 2.100013 4.886175 0.000000 2.623069 7.145118 3.338843 4.036985 4.704530 6.160787 2.179901 1.089813 2.645414 2.153833 3.011528 2.792177 3.194458 4.326472 4.203162 4.537164 5.407540 5.084227 5.473745 5.895320 0.000000 4.218127 7.963455 2.478075 4.102528 5.163301 6.008683 2.120842 1.094348 2.765111 2.162357 3.485101 2.747795 4.258420 4.468800 4.188883 5.601319 5.765551 4.758673 6.223461 6.136837 1.750813 0.000000 4.324392 7.846800 2.516835 2.077808 3.271486 3.996847 2.153431 2.732992 1.089948 4.213568 3.463918 5.156033 4.270939 4.349261 6.587394 5.567641 5.627318 2.758528 6.125603 4.147592 2.911763 2.532768 0.000000 2.792563 6.811088 3.315395 2.062461 2.551729 4.232391 2.184617 2.751958 1.086407 4.137512 2.851388 5.147655 3.086270 4.026836 6.517265 4.337001 5.059184 3.335430 5.168587 3.795804 2.431659 3.155891 1.770602 0.000000 3.171566 5.896470 3.672030 5.234907 5.731430 6.975530 2.879165 2.161709 4.200374 1.095510 2.754901 2.154854 2.869004 3.604770 2.760205 3.756795 4.356452 6.072558 4.401405 6.728042 2.484004 3.065844 4.736556 4.273640 0.000000 4.566154 6.773241 2.852423 5.248851 6.070660 6.785403 2.792655 2.171573 4.259887 1.097487 3.190968 2.154001 3.963057 3.671812 2.771013 4.920850 4.687996 5.756331 5.213671 6.886622 3.065906 2.548665 4.514363 4.719216 1.754857 0.000000 4.234603 8.258307 5.004534 6.490013 7.165634 8.517739 4.235310 2.751596 5.117595 2.154770 4.796145 1.096688 4.832699 5.880329 2.161040 5.888294 6.789620 7.411065 6.774521 8.317073 2.553341 3.031235 5.234469 4.981739 2.508035 3.057037 0.000000 5.365919 8.900451 4.444607 6.511943 7.449107 8.371028 4.185210 2.771150 5.179309 2.156682 5.062049 1.096398 5.554820 5.921056 2.161447 6.690564 7.003855 7.163884 7.325279 8.454106 3.136638 2.524337 5.050006 5.382621 3.058154 2.498820 1.756239 0.000000 4.992434 6.677068 0.965868 3.778878 4.799002 4.925926 1.977268 2.551863 3.211414 2.789333 2.689623 4.055830 4.010010 2.771088 4.934018 5.014565 4.076246 3.888406 5.022223 5.333202 3.600344 2.638447 3.384675 4.084056 3.343147 2.190453 4.786291 4.068120 0.000000 4.923757 4.857904 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4.402719 4.744088 6.959348 6.628529 2.575831 3.134839 2.521419 3.077447 5.306889 6.356342 1.767845 1.768607 0.000000 2.763535 2.864311 5.865121 5.404044 4.795014 6.543426 4.766734 5.246596 5.254855 5.246033 3.426506 6.348537 2.152239 3.849569 6.828250 1.081366 3.397409 6.391493 2.152549 5.590996 5.041578 6.319234 6.307856 4.888709 4.325449 5.706877 6.231938 7.258506 6.009390 4.929838 7.214114 7.739121 6.177017 0.000000 5.620672 2.883665 4.677573 5.098070 4.930253 5.075205 4.688323 5.818917 5.528080 5.713072 3.426943 7.178837 3.855610 2.151912 7.543243 3.398765 1.082106 5.167036 2.153479 4.896160 6.387857 6.575966 6.400842 5.997052 5.230471 5.346243 7.690875 7.765537 4.575664 2.450436 7.302011 8.635939 7.227565 4.295923 0.000000 6.095304 7.733385 2.749096 2.129591 3.235359 2.152338 3.405088 4.664059 2.847532 5.779458 4.139080 7.009974 5.287476 4.145524 8.212452 6.220333 5.265254 1.077224 6.194295 3.155927 5.225465 4.533394 2.729879 3.818146 6.210715 5.599005 7.391020 6.894959 3.576334 3.598385 8.125317 9.090243 8.555250 7.154121 5.627501 0.000000 5.845809 5.955857 5.539298 3.136962 2.099528 2.154033 5.231159 6.660537 4.482594 7.653884 4.771991 9.064558 5.008323 4.638830 10.143947 5.165747 4.799837 3.141927 5.058011 1.078855 6.762202 7.137586 5.180640 4.646140 7.481931 7.765093 9.162075 9.402179 6.284749 4.848416 10.265440 11.122598 10.047761 5.726753 5.130056 4.169146 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2910525 0.2429107 0.1664732 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= 1.33D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.80D-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= 572 570 570 570 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91767341436 -1703.91767341448 -0.000000000115 -1703.91767341 2 1.698343798767e+03 -7.760503920053e+03 2.482851976431e+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= 820000000 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= 1.87D+02 5.11D+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= 3.01D+01 8.26D-01. 111 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 2.29D-01 4.03D-02. 111 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 1.39D-03 2.44D-03. 111 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 3.92D-06 1.70D-04. 100 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 8.45D-09 8.51D-06. 44 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.25D-11 2.65D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.62D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 702 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.183 41.064 300.746 -28.375 18.227 294.186 305.714 46.672 312.732 -35.871 24.358 325.090 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT104361.800S Tue Jul 13 12:40:21 2021 -2.52815642e+00 -2.51539921e-01 -6.56327003e-01 2.99182742e+02 4.10640301e+01 3.00746184e+02 -2.83746933e+01 1.82273901e+01 2.94186277e+02 -6.4497 -0.0018 0.0015 0.0021 3.2900 7.0117 25.0771 33.5874 39.0563 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 24.9084 33.4320 38.9678 55.2749 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0.000000444 -0.000002061 -0.000003761 0.000000661 -0.000001258 -0.000000216 -0.000001911 0.000002724 0.000007848 0.000003778 -0.000002411 0.000004768 -0.000000499 -0.000003403 -0.000002578 -0.000001426 0.000003261 0.000003453 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/CONF21/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 CONF21 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 1875.4303421966 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 -0.0464501718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370342 0.000000 4.668501 6.698648 0.000000 4.236510 6.498679 2.865250 0.000000 4.093297 5.847718 3.977622 1.363624 0.000000 6.113218 6.799975 4.135028 2.194493 2.260821 0.000000 3.252835 6.120938 1.436980 2.498483 3.371596 4.318494 0.000000 3.241592 6.968172 2.419722 3.833085 4.684740 5.799759 1.546169 0.000000 3.466290 6.796252 2.350176 1.457720 2.463228 3.609690 1.545020 2.517632 0.000000 3.733084 6.760397 3.153575 5.075134 5.811839 6.861930 2.591141 1.530695 3.912126 0.000000 2.788586 4.579347 2.439977 2.910238 3.203748 4.365205 1.543807 2.604541 2.532491 3.035741 0.000000 4.616970 8.047714 4.446240 6.359987 7.137090 8.249111 3.942093 2.542241 5.056497 1.531130 4.522695 0.000000 1.769471 4.014032 3.781200 3.652530 3.503350 5.163363 2.616065 3.224363 3.252824 3.513122 1.403106 4.814815 0.000000 4.046921 4.017278 2.715391 3.403157 3.608039 4.152750 2.536737 3.728075 3.496501 3.893373 1.400802 5.420225 2.376915 0.000000 5.574034 8.266942 5.519688 7.618553 8.321600 9.386632 5.136428 3.910085 6.405591 2.547190 5.420326 1.529668 5.615970 6.098588 0.000000 2.670712 2.721299 4.882776 4.616872 4.153427 5.717640 3.896875 4.554002 4.511424 4.589810 2.452798 5.852837 1.392686 2.768246 6.401096 0.000000 4.538943 2.731574 4.099345 4.416928 4.241360 4.806082 3.843299 4.929879 4.691656 4.893682 2.453143 6.369988 2.773564 1.390457 6.837937 2.415509 0.000000 5.497023 7.010068 3.012422 1.343579 2.209168 1.327753 3.264665 4.667541 2.522705 5.813504 3.701059 7.128247 4.675388 3.748446 8.332429 5.512081 4.735582 0.000000 3.976353 1.762433 4.990726 4.924924 4.472819 5.546348 4.358660 5.247041 5.090582 5.168963 2.816945 6.541132 2.392199 2.387446 6.958974 1.387291 1.386657 5.522234 0.000000 5.321976 6.059388 4.539580 2.096666 1.320783 1.362451 4.289260 5.732644 3.495747 6.791566 4.042026 8.184980 4.487029 4.015175 9.316075 4.905645 4.468306 2.100013 4.886175 0.000000 2.623069 7.145118 3.338843 4.036985 4.704530 6.160787 2.179901 1.089813 2.645414 2.153833 3.011528 2.792177 3.194458 4.326472 4.203162 4.537164 5.407540 5.084227 5.473745 5.895320 0.000000 4.218127 7.963455 2.478075 4.102528 5.163301 6.008683 2.120842 1.094348 2.765111 2.162357 3.485101 2.747795 4.258420 4.468800 4.188883 5.601319 5.765551 4.758673 6.223461 6.136837 1.750813 0.000000 4.324392 7.846800 2.516835 2.077808 3.271486 3.996847 2.153431 2.732992 1.089948 4.213568 3.463918 5.156033 4.270939 4.349261 6.587394 5.567641 5.627318 2.758528 6.125603 4.147592 2.911763 2.532768 0.000000 2.792563 6.811088 3.315395 2.062461 2.551729 4.232391 2.184617 2.751958 1.086407 4.137512 2.851388 5.147655 3.086270 4.026836 6.517265 4.337001 5.059184 3.335430 5.168587 3.795804 2.431659 3.155891 1.770602 0.000000 3.171566 5.896470 3.672030 5.234907 5.731430 6.975530 2.879165 2.161709 4.200374 1.095510 2.754901 2.154854 2.869004 3.604770 2.760205 3.756795 4.356452 6.072558 4.401405 6.728042 2.484004 3.065844 4.736556 4.273640 0.000000 4.566154 6.773241 2.852423 5.248851 6.070660 6.785403 2.792655 2.171573 4.259887 1.097487 3.190968 2.154001 3.963057 3.671812 2.771013 4.920850 4.687996 5.756331 5.213671 6.886622 3.065906 2.548665 4.514363 4.719216 1.754857 0.000000 4.234603 8.258307 5.004534 6.490013 7.165634 8.517739 4.235310 2.751596 5.117595 2.154770 4.796145 1.096688 4.832699 5.880329 2.161040 5.888294 6.789620 7.411065 6.774521 8.317073 2.553341 3.031235 5.234469 4.981739 2.508035 3.057037 0.000000 5.365919 8.900451 4.444607 6.511943 7.449107 8.371028 4.185210 2.771150 5.179309 2.156682 5.062049 1.096398 5.554820 5.921056 2.161447 6.690564 7.003855 7.163884 7.325279 8.454106 3.136638 2.524337 5.050006 5.382621 3.058154 2.498820 1.756239 0.000000 4.992434 6.677068 0.965868 3.778878 4.799002 4.925926 1.977268 2.551863 3.211414 2.789333 2.689623 4.055830 4.010010 2.771088 4.934018 5.014565 4.076246 3.888406 5.022223 5.333202 3.600344 2.638447 3.384675 4.084056 3.343147 2.190453 4.786291 4.068120 0.000000 4.923757 4.857904 2.278748 3.455855 3.934211 3.908747 2.697155 3.944714 3.645079 4.148513 2.141565 5.648990 3.361737 1.080503 6.338659 3.848529 2.126475 3.435951 3.359268 4.132219 4.725780 4.458564 4.296965 4.409667 4.109711 3.692840 6.244313 5.977667 2.264343 0.000000 6.190809 8.303613 5.392832 7.773358 8.541382 9.369737 5.279172 4.237937 6.660525 2.810004 5.545472 2.177125 5.940124 5.996380 1.095073 6.671764 6.725738 8.331589 7.022459 9.423517 4.766566 4.434911 6.819839 6.935627 3.113832 2.585394 3.077448 2.524745 4.661559 6.088227 0.000000 6.355191 9.283204 6.443427 8.514395 9.245088 10.345861 6.059400 4.718480 7.233764 3.501311 6.440910 2.182068 6.585623 7.173738 1.094026 7.384193 7.924051 9.248559 8.004334 10.279021 4.892243 4.858340 7.323478 7.288905 3.768664 3.775015 2.507265 2.505318 5.882816 7.401632 1.768511 0.000000 5.235985 7.612057 5.868465 7.757145 8.296312 9.504831 5.321683 4.226392 6.613967 2.811034 5.306022 2.176970 5.270136 5.960526 1.095025 5.865781 6.506129 8.548941 6.447143 9.302965 4.402719 4.744088 6.959348 6.628529 2.575831 3.134839 2.521419 3.077447 5.306889 6.356342 1.767845 1.768607 0.000000 2.763535 2.864311 5.865121 5.404044 4.795014 6.543426 4.766734 5.246596 5.254855 5.246033 3.426506 6.348537 2.152239 3.849569 6.828250 1.081366 3.397409 6.391493 2.152549 5.590996 5.041578 6.319234 6.307856 4.888709 4.325449 5.706877 6.231938 7.258506 6.009390 4.929838 7.214114 7.739121 6.177017 0.000000 5.620672 2.883665 4.677573 5.098070 4.930253 5.075205 4.688323 5.818917 5.528080 5.713072 3.426943 7.178837 3.855610 2.151912 7.543243 3.398765 1.082106 5.167036 2.153479 4.896160 6.387857 6.575966 6.400842 5.997052 5.230471 5.346243 7.690875 7.765537 4.575664 2.450436 7.302011 8.635939 7.227565 4.295923 0.000000 6.095304 7.733385 2.749096 2.129591 3.235359 2.152338 3.405088 4.664059 2.847532 5.779458 4.139080 7.009974 5.287476 4.145524 8.212452 6.220333 5.265254 1.077224 6.194295 3.155927 5.225465 4.533394 2.729879 3.818146 6.210715 5.599005 7.391020 6.894959 3.576334 3.598385 8.125317 9.090243 8.555250 7.154121 5.627501 0.000000 5.845809 5.955857 5.539298 3.136962 2.099528 2.154033 5.231159 6.660537 4.482594 7.653884 4.771991 9.064558 5.008323 4.638830 10.143947 5.165747 4.799837 3.141927 5.058011 1.078855 6.762202 7.137586 5.180640 4.646140 7.481931 7.765093 9.162075 9.402179 6.284749 4.848416 10.265440 11.122598 10.047761 5.726753 5.130056 4.169146 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2910525 0.2429107 0.1664732 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= 1.33D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.80D-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= 572 570 570 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91767341442 -1703.91767341 1 1.698343799056e+03 -7.760503918918e+03 2.482851975009e+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. PT1049.500S Tue Jul 13 12:41:32 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Wavefunction hexaconazole CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9176734 RMSD=2.736e-09 Dipole=2.5735559,0.1553988,0.4881312 Quadrupole=-0.5672035,-3.9336834,4.5008869,-8.6943524,3.4809068,3.2176696 PG=C01 [X(C14H17Cl2N3O1)] 0 0.6450518061 0.5654468986 -2.4382994242 0 -2.8234347022 3.5922379519 0.3273307198 0 1.2073194041 -1.5879174728 1.665574488 0 -0.8593856835 -2.591246201 -0.0466519456 0 -1.9420789032 -2.0947518011 -0.7105328699 0 -2.5905262375 -3.1499335158 1.1808735831 0 1.1099244708 -1.0975904748 0.3183535632 0 2.5390297865 -0.8254193527 -0.2053066675 0 0.50187165 -2.2815743957 -0.4662107791 0 3.1728754571 0.4702486279 0.3070533163 0 0.1579946202 0.1168565886 0.2705295101 0 4.6370567371 0.6077061936 -0.1191356878 0 -0.1104710856 0.8873514748 -0.8709478786 0 -0.5566154202 0.4624170071 1.4247244252 0 5.2711311094 1.9132524597 0.3639608663 0 -1.0107149233 1.9499442339 -0.8653070481 0 -1.4654928859 1.5138736245 1.4665813566 0 -1.267738635 -3.2016316807 1.0784625863 0 -1.6794171107 2.2516554598 0.3121414049 0 -2.9491163942 -2.4600360436 0.0620669654 0 2.5508190059 -0.8279412306 -1.2950533097 0 3.1381351357 -1.6832987368 0.1151841053 0 1.1229746729 -3.1611418098 -0.2971558977 0 0.4738562856 -2.0702319796 -1.5314941795 0 2.6078030272 1.3307966126 -0.0675027642 0 3.1147278878 0.5165182778 1.4020217978 0 4.6983680774 0.5507505659 -1.2126261875 0 5.2070851657 -0.2451125382 0.2679761612 0 1.6974840859 -0.9503980785 2.2005584475 0 -0.4045998619 -0.1177081966 2.3235192376 0 5.2439215853 1.9820651402 1.4565308156 0 6.3163758286 1.9906699077 0.0503310161 0 4.736494064 2.780841377 -0.0367038201 0 -1.1878182962 2.5214218156 -1.766084925 0 -1.9954290218 1.745237695 2.3812347902 0 -0.5863886775 -3.6686029074 1.7699193218 0 -3.9719744765 -2.2287665472 -0.1913189358 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/CONF21/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 CONF21 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 1875.4303421966 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 -0.0464501718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370342 0.000000 4.668501 6.698648 0.000000 4.236510 6.498679 2.865250 0.000000 4.093297 5.847718 3.977622 1.363624 0.000000 6.113218 6.799975 4.135028 2.194493 2.260821 0.000000 3.252835 6.120938 1.436980 2.498483 3.371596 4.318494 0.000000 3.241592 6.968172 2.419722 3.833085 4.684740 5.799759 1.546169 0.000000 3.466290 6.796252 2.350176 1.457720 2.463228 3.609690 1.545020 2.517632 0.000000 3.733084 6.760397 3.153575 5.075134 5.811839 6.861930 2.591141 1.530695 3.912126 0.000000 2.788586 4.579347 2.439977 2.910238 3.203748 4.365205 1.543807 2.604541 2.532491 3.035741 0.000000 4.616970 8.047714 4.446240 6.359987 7.137090 8.249111 3.942093 2.542241 5.056497 1.531130 4.522695 0.000000 1.769471 4.014032 3.781200 3.652530 3.503350 5.163363 2.616065 3.224363 3.252824 3.513122 1.403106 4.814815 0.000000 4.046921 4.017278 2.715391 3.403157 3.608039 4.152750 2.536737 3.728075 3.496501 3.893373 1.400802 5.420225 2.376915 0.000000 5.574034 8.266942 5.519688 7.618553 8.321600 9.386632 5.136428 3.910085 6.405591 2.547190 5.420326 1.529668 5.615970 6.098588 0.000000 2.670712 2.721299 4.882776 4.616872 4.153427 5.717640 3.896875 4.554002 4.511424 4.589810 2.452798 5.852837 1.392686 2.768246 6.401096 0.000000 4.538943 2.731574 4.099345 4.416928 4.241360 4.806082 3.843299 4.929879 4.691656 4.893682 2.453143 6.369988 2.773564 1.390457 6.837937 2.415509 0.000000 5.497023 7.010068 3.012422 1.343579 2.209168 1.327753 3.264665 4.667541 2.522705 5.813504 3.701059 7.128247 4.675388 3.748446 8.332429 5.512081 4.735582 0.000000 3.976353 1.762433 4.990726 4.924924 4.472819 5.546348 4.358660 5.247041 5.090582 5.168963 2.816945 6.541132 2.392199 2.387446 6.958974 1.387291 1.386657 5.522234 0.000000 5.321976 6.059388 4.539580 2.096666 1.320783 1.362451 4.289260 5.732644 3.495747 6.791566 4.042026 8.184980 4.487029 4.015175 9.316075 4.905645 4.468306 2.100013 4.886175 0.000000 2.623069 7.145118 3.338843 4.036985 4.704530 6.160787 2.179901 1.089813 2.645414 2.153833 3.011528 2.792177 3.194458 4.326472 4.203162 4.537164 5.407540 5.084227 5.473745 5.895320 0.000000 4.218127 7.963455 2.478075 4.102528 5.163301 6.008683 2.120842 1.094348 2.765111 2.162357 3.485101 2.747795 4.258420 4.468800 4.188883 5.601319 5.765551 4.758673 6.223461 6.136837 1.750813 0.000000 4.324392 7.846800 2.516835 2.077808 3.271486 3.996847 2.153431 2.732992 1.089948 4.213568 3.463918 5.156033 4.270939 4.349261 6.587394 5.567641 5.627318 2.758528 6.125603 4.147592 2.911763 2.532768 0.000000 2.792563 6.811088 3.315395 2.062461 2.551729 4.232391 2.184617 2.751958 1.086407 4.137512 2.851388 5.147655 3.086270 4.026836 6.517265 4.337001 5.059184 3.335430 5.168587 3.795804 2.431659 3.155891 1.770602 0.000000 3.171566 5.896470 3.672030 5.234907 5.731430 6.975530 2.879165 2.161709 4.200374 1.095510 2.754901 2.154854 2.869004 3.604770 2.760205 3.756795 4.356452 6.072558 4.401405 6.728042 2.484004 3.065844 4.736556 4.273640 0.000000 4.566154 6.773241 2.852423 5.248851 6.070660 6.785403 2.792655 2.171573 4.259887 1.097487 3.190968 2.154001 3.963057 3.671812 2.771013 4.920850 4.687996 5.756331 5.213671 6.886622 3.065906 2.548665 4.514363 4.719216 1.754857 0.000000 4.234603 8.258307 5.004534 6.490013 7.165634 8.517739 4.235310 2.751596 5.117595 2.154770 4.796145 1.096688 4.832699 5.880329 2.161040 5.888294 6.789620 7.411065 6.774521 8.317073 2.553341 3.031235 5.234469 4.981739 2.508035 3.057037 0.000000 5.365919 8.900451 4.444607 6.511943 7.449107 8.371028 4.185210 2.771150 5.179309 2.156682 5.062049 1.096398 5.554820 5.921056 2.161447 6.690564 7.003855 7.163884 7.325279 8.454106 3.136638 2.524337 5.050006 5.382621 3.058154 2.498820 1.756239 0.000000 4.992434 6.677068 0.965868 3.778878 4.799002 4.925926 1.977268 2.551863 3.211414 2.789333 2.689623 4.055830 4.010010 2.771088 4.934018 5.014565 4.076246 3.888406 5.022223 5.333202 3.600344 2.638447 3.384675 4.084056 3.343147 2.190453 4.786291 4.068120 0.000000 4.923757 4.857904 2.278748 3.455855 3.934211 3.908747 2.697155 3.944714 3.645079 4.148513 2.141565 5.648990 3.361737 1.080503 6.338659 3.848529 2.126475 3.435951 3.359268 4.132219 4.725780 4.458564 4.296965 4.409667 4.109711 3.692840 6.244313 5.977667 2.264343 0.000000 6.190809 8.303613 5.392832 7.773358 8.541382 9.369737 5.279172 4.237937 6.660525 2.810004 5.545472 2.177125 5.940124 5.996380 1.095073 6.671764 6.725738 8.331589 7.022459 9.423517 4.766566 4.434911 6.819839 6.935627 3.113832 2.585394 3.077448 2.524745 4.661559 6.088227 0.000000 6.355191 9.283204 6.443427 8.514395 9.245088 10.345861 6.059400 4.718480 7.233764 3.501311 6.440910 2.182068 6.585623 7.173738 1.094026 7.384193 7.924051 9.248559 8.004334 10.279021 4.892243 4.858340 7.323478 7.288905 3.768664 3.775015 2.507265 2.505318 5.882816 7.401632 1.768511 0.000000 5.235985 7.612057 5.868465 7.757145 8.296312 9.504831 5.321683 4.226392 6.613967 2.811034 5.306022 2.176970 5.270136 5.960526 1.095025 5.865781 6.506129 8.548941 6.447143 9.302965 4.402719 4.744088 6.959348 6.628529 2.575831 3.134839 2.521419 3.077447 5.306889 6.356342 1.767845 1.768607 0.000000 2.763535 2.864311 5.865121 5.404044 4.795014 6.543426 4.766734 5.246596 5.254855 5.246033 3.426506 6.348537 2.152239 3.849569 6.828250 1.081366 3.397409 6.391493 2.152549 5.590996 5.041578 6.319234 6.307856 4.888709 4.325449 5.706877 6.231938 7.258506 6.009390 4.929838 7.214114 7.739121 6.177017 0.000000 5.620672 2.883665 4.677573 5.098070 4.930253 5.075205 4.688323 5.818917 5.528080 5.713072 3.426943 7.178837 3.855610 2.151912 7.543243 3.398765 1.082106 5.167036 2.153479 4.896160 6.387857 6.575966 6.400842 5.997052 5.230471 5.346243 7.690875 7.765537 4.575664 2.450436 7.302011 8.635939 7.227565 4.295923 0.000000 6.095304 7.733385 2.749096 2.129591 3.235359 2.152338 3.405088 4.664059 2.847532 5.779458 4.139080 7.009974 5.287476 4.145524 8.212452 6.220333 5.265254 1.077224 6.194295 3.155927 5.225465 4.533394 2.729879 3.818146 6.210715 5.599005 7.391020 6.894959 3.576334 3.598385 8.125317 9.090243 8.555250 7.154121 5.627501 0.000000 5.845809 5.955857 5.539298 3.136962 2.099528 2.154033 5.231159 6.660537 4.482594 7.653884 4.771991 9.064558 5.008323 4.638830 10.143947 5.165747 4.799837 3.141927 5.058011 1.078855 6.762202 7.137586 5.180640 4.646140 7.481931 7.765093 9.162075 9.402179 6.284749 4.848416 10.265440 11.122598 10.047761 5.726753 5.130056 4.169146 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2910525 0.2429107 0.1664732 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= 1.33D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.80D-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= 572 570 570 572 572 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91767341442 -1703.91767341 1 1.698343799055e+03 -7.760503918918e+03 2.482851975009e+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 5.0127 247.34 0.0037 0.000 81 83 -0.32685 81 84 -0.25542 82 83 -0.36274 82 84 0.43639 -1703.73345935 2 Singlet-A 5.4914 225.78 0.0998 0.000 81 83 -0.18272 81 84 0.22003 82 83 0.49432 82 84 0.39504 3 Singlet-A 5.6698 218.67 0.0010 0.000 82 85 -0.48000 82 86 0.49692 4 Singlet-A 5.8166 213.16 0.0025 0.000 80 83 0.67401 81 84 -0.16095 5 Singlet-A 5.8509 211.91 0.0482 0.000 80 84 0.64204 81 83 0.22647 82 83 -0.10243 82 84 0.13254 6 Singlet-A 5.9760 207.47 0.0325 0.000 81 83 0.12795 81 85 -0.40848 81 86 0.44871 82 85 0.16717 82 86 0.21711 7 Singlet-A 5.9881 207.05 0.0423 0.000 81 83 0.12408 81 85 0.21682 81 86 -0.21324 82 85 0.44903 82 86 0.40998 8 Singlet-A 6.1174 202.68 0.4532 0.000 79 83 0.12536 79 84 0.16810 80 84 -0.18143 81 83 0.45382 81 84 -0.19736 82 84 0.27143 82 85 -0.14228 82 86 -0.13649 9 Singlet-A 6.1248 202.43 0.2877 0.000 79 83 -0.15114 80 83 0.12144 80 84 -0.15929 81 83 0.11788 81 84 0.51347 82 83 -0.28601 82 84 0.13241 10 Singlet-A 6.2958 196.93 0.0343 0.000 77 83 0.23742 78 83 -0.10522 79 83 0.52832 81 84 0.14330 82 87 -0.30475 PT50472.800S Tue Jul 13 13:34:18 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Electronic spectrum hexaconazole CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9176734 RMSD=2.221e-09 PG=C01 [X(C14H17Cl2N3O1)] 0 0.6450518061 0.5654468986 -2.4382994242 0 -2.8234347022 3.5922379519 0.3273307198 0 1.2073194041 -1.5879174728 1.665574488 0 -0.8593856835 -2.591246201 -0.0466519456 0 -1.9420789032 -2.0947518011 -0.7105328699 0 -2.5905262375 -3.1499335158 1.1808735831 0 1.1099244708 -1.0975904748 0.3183535632 0 2.5390297865 -0.8254193527 -0.2053066675 0 0.50187165 -2.2815743957 -0.4662107791 0 3.1728754571 0.4702486279 0.3070533163 0 0.1579946202 0.1168565886 0.2705295101 0 4.6370567371 0.6077061936 -0.1191356878 0 -0.1104710856 0.8873514748 -0.8709478786 0 -0.5566154202 0.4624170071 1.4247244252 0 5.2711311094 1.9132524597 0.3639608663 0 -1.0107149233 1.9499442339 -0.8653070481 0 -1.4654928859 1.5138736245 1.4665813566 0 -1.267738635 -3.2016316807 1.0784625863 0 -1.6794171107 2.2516554598 0.3121414049 0 -2.9491163942 -2.4600360436 0.0620669654 0 2.5508190059 -0.8279412306 -1.2950533097 0 3.1381351357 -1.6832987368 0.1151841053 0 1.1229746729 -3.1611418098 -0.2971558977 0 0.4738562856 -2.0702319796 -1.5314941795 0 2.6078030272 1.3307966126 -0.0675027642 0 3.1147278878 0.5165182778 1.4020217978 0 4.6983680774 0.5507505659 -1.2126261875 0 5.2070851657 -0.2451125382 0.2679761612 0 1.6974840859 -0.9503980785 2.2005584475 0 -0.4045998619 -0.1177081966 2.3235192376 0 5.2439215853 1.9820651402 1.4565308156 0 6.3163758286 1.9906699077 0.0503310161 0 4.736494064 2.780841377 -0.0367038201 0 -1.1878182962 2.5214218156 -1.766084925 0 -1.9954290218 1.745237695 2.3812347902 0 -0.5863886775 -3.6686029074 1.7699193218 0 -3.9719744765 -2.2287665472 -0.1913189358 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/CONF21/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 CONF21 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 1875.4303421966 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 -0.0464501718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370342 0.000000 4.668501 6.698648 0.000000 4.236510 6.498679 2.865250 0.000000 4.093297 5.847718 3.977622 1.363624 0.000000 6.113218 6.799975 4.135028 2.194493 2.260821 0.000000 3.252835 6.120938 1.436980 2.498483 3.371596 4.318494 0.000000 3.241592 6.968172 2.419722 3.833085 4.684740 5.799759 1.546169 0.000000 3.466290 6.796252 2.350176 1.457720 2.463228 3.609690 1.545020 2.517632 0.000000 3.733084 6.760397 3.153575 5.075134 5.811839 6.861930 2.591141 1.530695 3.912126 0.000000 2.788586 4.579347 2.439977 2.910238 3.203748 4.365205 1.543807 2.604541 2.532491 3.035741 0.000000 4.616970 8.047714 4.446240 6.359987 7.137090 8.249111 3.942093 2.542241 5.056497 1.531130 4.522695 0.000000 1.769471 4.014032 3.781200 3.652530 3.503350 5.163363 2.616065 3.224363 3.252824 3.513122 1.403106 4.814815 0.000000 4.046921 4.017278 2.715391 3.403157 3.608039 4.152750 2.536737 3.728075 3.496501 3.893373 1.400802 5.420225 2.376915 0.000000 5.574034 8.266942 5.519688 7.618553 8.321600 9.386632 5.136428 3.910085 6.405591 2.547190 5.420326 1.529668 5.615970 6.098588 0.000000 2.670712 2.721299 4.882776 4.616872 4.153427 5.717640 3.896875 4.554002 4.511424 4.589810 2.452798 5.852837 1.392686 2.768246 6.401096 0.000000 4.538943 2.731574 4.099345 4.416928 4.241360 4.806082 3.843299 4.929879 4.691656 4.893682 2.453143 6.369988 2.773564 1.390457 6.837937 2.415509 0.000000 5.497023 7.010068 3.012422 1.343579 2.209168 1.327753 3.264665 4.667541 2.522705 5.813504 3.701059 7.128247 4.675388 3.748446 8.332429 5.512081 4.735582 0.000000 3.976353 1.762433 4.990726 4.924924 4.472819 5.546348 4.358660 5.247041 5.090582 5.168963 2.816945 6.541132 2.392199 2.387446 6.958974 1.387291 1.386657 5.522234 0.000000 5.321976 6.059388 4.539580 2.096666 1.320783 1.362451 4.289260 5.732644 3.495747 6.791566 4.042026 8.184980 4.487029 4.015175 9.316075 4.905645 4.468306 2.100013 4.886175 0.000000 2.623069 7.145118 3.338843 4.036985 4.704530 6.160787 2.179901 1.089813 2.645414 2.153833 3.011528 2.792177 3.194458 4.326472 4.203162 4.537164 5.407540 5.084227 5.473745 5.895320 0.000000 4.218127 7.963455 2.478075 4.102528 5.163301 6.008683 2.120842 1.094348 2.765111 2.162357 3.485101 2.747795 4.258420 4.468800 4.188883 5.601319 5.765551 4.758673 6.223461 6.136837 1.750813 0.000000 4.324392 7.846800 2.516835 2.077808 3.271486 3.996847 2.153431 2.732992 1.089948 4.213568 3.463918 5.156033 4.270939 4.349261 6.587394 5.567641 5.627318 2.758528 6.125603 4.147592 2.911763 2.532768 0.000000 2.792563 6.811088 3.315395 2.062461 2.551729 4.232391 2.184617 2.751958 1.086407 4.137512 2.851388 5.147655 3.086270 4.026836 6.517265 4.337001 5.059184 3.335430 5.168587 3.795804 2.431659 3.155891 1.770602 0.000000 3.171566 5.896470 3.672030 5.234907 5.731430 6.975530 2.879165 2.161709 4.200374 1.095510 2.754901 2.154854 2.869004 3.604770 2.760205 3.756795 4.356452 6.072558 4.401405 6.728042 2.484004 3.065844 4.736556 4.273640 0.000000 4.566154 6.773241 2.852423 5.248851 6.070660 6.785403 2.792655 2.171573 4.259887 1.097487 3.190968 2.154001 3.963057 3.671812 2.771013 4.920850 4.687996 5.756331 5.213671 6.886622 3.065906 2.548665 4.514363 4.719216 1.754857 0.000000 4.234603 8.258307 5.004534 6.490013 7.165634 8.517739 4.235310 2.751596 5.117595 2.154770 4.796145 1.096688 4.832699 5.880329 2.161040 5.888294 6.789620 7.411065 6.774521 8.317073 2.553341 3.031235 5.234469 4.981739 2.508035 3.057037 0.000000 5.365919 8.900451 4.444607 6.511943 7.449107 8.371028 4.185210 2.771150 5.179309 2.156682 5.062049 1.096398 5.554820 5.921056 2.161447 6.690564 7.003855 7.163884 7.325279 8.454106 3.136638 2.524337 5.050006 5.382621 3.058154 2.498820 1.756239 0.000000 4.992434 6.677068 0.965868 3.778878 4.799002 4.925926 1.977268 2.551863 3.211414 2.789333 2.689623 4.055830 4.010010 2.771088 4.934018 5.014565 4.076246 3.888406 5.022223 5.333202 3.600344 2.638447 3.384675 4.084056 3.343147 2.190453 4.786291 4.068120 0.000000 4.923757 4.857904 2.278748 3.455855 3.934211 3.908747 2.697155 3.944714 3.645079 4.148513 2.141565 5.648990 3.361737 1.080503 6.338659 3.848529 2.126475 3.435951 3.359268 4.132219 4.725780 4.458564 4.296965 4.409667 4.109711 3.692840 6.244313 5.977667 2.264343 0.000000 6.190809 8.303613 5.392832 7.773358 8.541382 9.369737 5.279172 4.237937 6.660525 2.810004 5.545472 2.177125 5.940124 5.996380 1.095073 6.671764 6.725738 8.331589 7.022459 9.423517 4.766566 4.434911 6.819839 6.935627 3.113832 2.585394 3.077448 2.524745 4.661559 6.088227 0.000000 6.355191 9.283204 6.443427 8.514395 9.245088 10.345861 6.059400 4.718480 7.233764 3.501311 6.440910 2.182068 6.585623 7.173738 1.094026 7.384193 7.924051 9.248559 8.004334 10.279021 4.892243 4.858340 7.323478 7.288905 3.768664 3.775015 2.507265 2.505318 5.882816 7.401632 1.768511 0.000000 5.235985 7.612057 5.868465 7.757145 8.296312 9.504831 5.321683 4.226392 6.613967 2.811034 5.306022 2.176970 5.270136 5.960526 1.095025 5.865781 6.506129 8.548941 6.447143 9.302965 4.402719 4.744088 6.959348 6.628529 2.575831 3.134839 2.521419 3.077447 5.306889 6.356342 1.767845 1.768607 0.000000 2.763535 2.864311 5.865121 5.404044 4.795014 6.543426 4.766734 5.246596 5.254855 5.246033 3.426506 6.348537 2.152239 3.849569 6.828250 1.081366 3.397409 6.391493 2.152549 5.590996 5.041578 6.319234 6.307856 4.888709 4.325449 5.706877 6.231938 7.258506 6.009390 4.929838 7.214114 7.739121 6.177017 0.000000 5.620672 2.883665 4.677573 5.098070 4.930253 5.075205 4.688323 5.818917 5.528080 5.713072 3.426943 7.178837 3.855610 2.151912 7.543243 3.398765 1.082106 5.167036 2.153479 4.896160 6.387857 6.575966 6.400842 5.997052 5.230471 5.346243 7.690875 7.765537 4.575664 2.450436 7.302011 8.635939 7.227565 4.295923 0.000000 6.095304 7.733385 2.749096 2.129591 3.235359 2.152338 3.405088 4.664059 2.847532 5.779458 4.139080 7.009974 5.287476 4.145524 8.212452 6.220333 5.265254 1.077224 6.194295 3.155927 5.225465 4.533394 2.729879 3.818146 6.210715 5.599005 7.391020 6.894959 3.576334 3.598385 8.125317 9.090243 8.555250 7.154121 5.627501 0.000000 5.845809 5.955857 5.539298 3.136962 2.099528 2.154033 5.231159 6.660537 4.482594 7.653884 4.771991 9.064558 5.008323 4.638830 10.143947 5.165747 4.799837 3.141927 5.058011 1.078855 6.762202 7.137586 5.180640 4.646140 7.481931 7.765093 9.162075 9.402179 6.284749 4.848416 10.265440 11.122598 10.047761 5.726753 5.130056 4.169146 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2910525 0.2429107 0.1664732 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= 7.85D-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 -1703.92249610446 -1703.97848112483 -0.055985020372 -1703.97840116245 0.000079962384 -1703.97883514894 -0.000433986496 -1703.97887003081 -0.000034881873 -1703.97887329928 -0.000003268465 -1703.97887385620 -0.000000556920 -1703.97887388451 -0.000000028310 -1703.97887388944 -0.000000004932 -1703.97887388972 -0.000000000276 -1703.97887388974 -0.000000000019 -1703.97887388968 0.000000000055 -1703.97887389 12 1.698078201120e+03 -7.760633124084e+03 2.483185577634e+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. PT43890.700S Tue Jul 13 14:20:07 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Single Point hexaconazole CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9788739 RMSD=5.417e-09 Dipole=2.5482525,0.1213481,0.4931832 Quadrupole=-0.704189,-3.7826754,4.4868644,-8.5166675,3.4692434,3.1043945 PG=C01 [X(C14H17Cl2N3O1)] 0 0.6450518061 0.5654468986 -2.4382994242 0 -2.8234347022 3.5922379519 0.3273307198 0 1.2073194041 -1.5879174728 1.665574488 0 -0.8593856835 -2.591246201 -0.0466519456 0 -1.9420789032 -2.0947518011 -0.7105328699 0 -2.5905262375 -3.1499335158 1.1808735831 0 1.1099244708 -1.0975904748 0.3183535632 0 2.5390297865 -0.8254193527 -0.2053066675 0 0.50187165 -2.2815743957 -0.4662107791 0 3.1728754571 0.4702486279 0.3070533163 0 0.1579946202 0.1168565886 0.2705295101 0 4.6370567371 0.6077061936 -0.1191356878 0 -0.1104710856 0.8873514748 -0.8709478786 0 -0.5566154202 0.4624170071 1.4247244252 0 5.2711311094 1.9132524597 0.3639608663 0 -1.0107149233 1.9499442339 -0.8653070481 0 -1.4654928859 1.5138736245 1.4665813566 0 -1.267738635 -3.2016316807 1.0784625863 0 -1.6794171107 2.2516554598 0.3121414049 0 -2.9491163942 -2.4600360436 0.0620669654 0 2.5508190059 -0.8279412306 -1.2950533097 0 3.1381351357 -1.6832987368 0.1151841053 0 1.1229746729 -3.1611418098 -0.2971558977 0 0.4738562856 -2.0702319796 -1.5314941795 0 2.6078030272 1.3307966126 -0.0675027642 0 3.1147278878 0.5165182778 1.4020217978 0 4.6983680774 0.5507505659 -1.2126261875 0 5.2070851657 -0.2451125382 0.2679761612 0 1.6974840859 -0.9503980785 2.2005584475 0 -0.4045998619 -0.1177081966 2.3235192376 0 5.2439215853 1.9820651402 1.4565308156 0 6.3163758286 1.9906699077 0.0503310161 0 4.736494064 2.780841377 -0.0367038201 0 -1.1878182962 2.5214218156 -1.766084925 0 -1.9954290218 1.745237695 2.3812347902 0 -0.5863886775 -3.6686029074 1.7699193218 0 -3.9719744765 -2.2287665472 -0.1913189358