Gaussian 16 GINC-CIBELES2-308 PAULAPLA Optimization propiconazole_RS CONF117 octanol EM64L-G16RevC.01 18-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2651803/Gau-22015.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2651803/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF117 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 propiconazole_RS CONF117 octanol 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7315 1.728 1.3924 1.4259 1.3942 1.4172 1.3348 1.4377 1.3359 1.3078 1.3109 1.3486 1.5326 1.53 1.5272 1.5191 1.0936 1.09 1.0952 1.5248 1.0948 1.0951 1.0871 1.0897 1.3942 1.3919 1.5226 1.0915 1.0928 1.3872 1.3846 1.0813 1.0919 1.0931 1.0914 1.3835 1.0813 1.3831 1.0812 1.0783 1.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 110.06 106.5664 121.6852 109.8219 128.4403 102.7133 102.6044 106.4553 111.1291 111.2676 107.8036 111.0243 109.0929 102.8407 110.5629 108.6211 113.633 110.4965 110.3661 102.9461 108.6491 111.1924 113.6104 111.889 108.4552 114.5273 109.2759 107.3973 109.5969 109.5082 106.1887 112.175 107.9254 109.0802 110.7814 109.1617 107.5957 123.3023 119.4901 117.1748 113.9829 109.3405 108.0842 109.9811 109.1307 105.9983 121.8868 116.2993 121.8019 122.2353 119.4763 118.2883 112.2408 111.5243 110.994 107.53 106.9345 107.358 119.0344 120.2224 120.7431 118.7926 120.1574 121.0499 110.0492 123.1887 126.7577 119.1749 119.8749 120.9485 114.8097 121.8236 123.3649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -15.3944 -132.5195 105.6961 -5.1385 116.506 -122.2533 31.2061 150.5219 -90.0399 -33.4458 -154.1974 86.515 177.9096 0.3378 -95.6466 26.6659 143.2866 81.4366 -156.2509 -39.6303 -0.4171 -179.6989 -177.7789 2.9393 -0.1591 179.3733 0.2934 179.5432 -0.0805 -179.6049 55.549 -65.1258 176.5689 -60.7503 178.5749 60.2696 178.5923 57.9175 -60.3878 45.7913 -136.3549 164.167 -17.9793 -77.1692 100.6846 23.1723 140.4671 -96.3069 -96.3634 20.9314 144.1574 138.9475 -103.7577 19.4683 55.5316 -67.8452 177.3772 170.5712 47.1944 -67.5831 -64.6695 171.9537 57.1761 62.8367 -60.7028 -175.6564 -173.959 62.5015 -52.4521 -57.8488 178.6117 63.6581 0.3815 179.0789 -177.5186 1.1789 -179.208 0.8104 -1.2243 178.7941 -66.3203 54.4162 174.0767 56.8716 177.6081 -62.7314 172.7543 -66.5093 53.1512 178.3904 -1.4944 -0.376 179.7392 0.4588 -179.6783 -179.5595 0.3034 -179.9733 -0.4435 -0.0891 179.4407 179.931 0.4044 0.0693 -179.4572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2188.5249927637 39 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= 602 RedAO= T EigKep= 2.33D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.06D-07 NBFU= 599 Berny optimization. local minimum Step number 10 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00423 0.00457 0.00488 0.00604 0.00991 0.01242 0.01502 0.01655 0.02021 0.02202 0.02252 0.02262 0.02282 0.02299 0.02305 0.02310 0.02479 0.02642 0.02659 0.03234 0.03489 0.03592 0.03883 0.04588 0.04861 0.04870 0.04897 0.05218 0.05484 0.05587 0.05610 0.05678 0.05899 0.07023 0.07889 0.08635 0.08657 0.09294 0.09826 0.10650 0.10981 0.11215 0.12434 0.12467 0.12894 0.15324 0.15806 0.15950 0.15996 0.16000 0.16000 0.16006 0.16020 0.16097 0.16468 0.18553 0.19941 0.21410 0.21968 0.22237 0.22427 0.23391 0.24494 0.24653 0.24930 0.25008 0.26094 0.27205 0.27755 0.29066 0.30023 0.30152 0.30402 0.31780 0.32487 0.33107 0.34188 0.34266 0.34334 0.34438 0.34495 0.34519 0.34635 0.34696 0.34803 0.34812 0.34890 0.35308 0.35603 0.35806 0.35860 0.36102 0.36203 0.36874 0.37903 0.40062 0.41108 0.41965 0.44051 0.44968 0.45851 0.47859 0.48413 0.48937 0.49997 0.52075 0.53233 0.57590 0.60370 0.64805 -2.40599193e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A67 A68 A69 A70 A71 A72 A73 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33596 3.32930 2.67417 2.74527 2.67184 2.71705 2.57087 2.74144 2.54347 2.49569 2.50460 2.57535 2.91008 2.91111 2.89395 2.87968 2.06310 2.05863 2.06865 2.89922 2.06922 2.07398 2.05383 2.06062 2.64809 2.64236 2.89389 2.06707 2.07049 2.63245 2.62774 2.04488 2.06763 2.07089 2.06818 2.62417 2.04378 2.62396 2.04545 2.03726 2.03977 1.91841 1.86060 2.12317 1.91184 2.24697 1.79382 1.79638 1.85320 1.93844 1.93895 1.87132 1.94289 1.91727 1.79472 1.91995 1.87348 1.99165 1.93485 1.94039 1.80152 1.88118 1.92177 1.98348 1.95319 1.91779 1.99636 1.89020 1.87373 1.91520 1.91536 1.86836 1.96042 1.88035 1.90272 1.92816 1.88934 1.90212 2.16085 2.07729 2.04476 1.99270 1.90130 1.88605 1.91553 1.90726 1.85588 2.13338 2.02267 2.12707 2.13491 2.06937 2.07889 1.95137 1.94230 1.93450 1.88100 1.87204 1.87935 2.07238 2.10163 2.10917 2.06805 2.10551 2.10962 1.92273 2.14280 2.21765 2.07516 2.08900 2.11902 1.99999 2.12730 2.15589 -0.24542 -2.27411 1.86951 -0.11592 2.01209 -2.15762 0.53275 2.60617 -1.57964 -0.59314 -2.69681 1.49456 3.09882 0.00565 -1.70001 0.42743 2.48920 1.38306 -2.77268 -0.71091 -0.00591 3.13536 -3.09465 0.04662 -0.00371 3.13706 0.00337 -3.13788 0.00033 -3.14042 0.94714 -1.15286 3.04886 -1.07035 3.11284 1.03137 3.09921 0.99921 -1.08226 0.86132 -2.30649 2.92272 -0.24509 -1.29045 1.82493 0.42437 2.45672 -1.64156 -1.65433 0.37802 2.56293 2.42194 -1.82889 0.35602 0.99152 -1.15013 3.12119 2.99782 0.85617 -1.15570 -1.08134 3.06019 1.04832 1.10829 -1.03964 -3.04900 -3.04687 1.08838 -0.92097 -0.99845 3.13680 1.12745 0.00655 3.13493 -3.10928 0.01910 -3.13632 0.01021 -0.01921 3.12732 -1.12505 0.97943 3.07039 1.01514 3.11963 -1.07260 3.04394 -1.13476 0.95620 3.12251 -0.01735 -0.00666 3.13666 0.00676 -3.13452 -3.13980 0.00211 3.13935 -0.00671 -0.00398 3.13315 -3.13941 0.00668 0.00187 -3.13523 -0.00001 -0.00001 0.00006 -0.00004 0.00003 -0.00001 -0.00007 0.00005 0.00001 0.00003 -0.00002 -0.00002 -0.00004 0.00003 0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 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0.00006 -0.00002 0.00019 0.00006 -0.00003 -0.00004 0.00007 -0.00002 -0.00003 0.00011 0.00002 0.00002 -0.00018 -0.00005 -0.00003 -0.00011 0.00002 0.00005 -0.00014 -0.00001 0.00002 -0.00000 0.00013 -0.00016 -0.00003 -0.00016 -0.00004 -0.00001 0.00010 -0.00007 -0.00012 -0.00015 -0.00028 -0.00032 -0.00035 -0.00029 -0.00034 -0.00037 0.00009 0.00018 -0.00003 0.00006 0.00011 0.00001 -0.00001 -0.00010 0.00011 0.00013 0.00002 0.00004 -0.00015 -0.00017 -0.00005 -0.00007 -0.00004 -0.00006 0.00015 -0.00014 0.00009 -0.00004 -0.00012 0.00011 0.00006 0.00008 -0.00001 0.00001 -0.00009 0.00009 0.00005 0.00008 -0.00001 -0.00002 -0.00001 0.00003 -0.00006 -0.00006 -0.00004 -0.00005 -0.00003 0.00001 0.00005 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00006 0.00004 0.00003 0.00003 -0.00005 0.00003 0.00004 -0.00010 0.00004 -0.00006 -0.00004 0.00005 0.00010 0.00001 0.00003 -0.00004 -0.00000 -0.00005 0.00005 -0.00001 -0.00004 -0.00003 -0.00006 -0.00004 0.00017 -0.00009 -0.00007 0.00002 -0.00004 0.00003 0.00016 0.00010 -0.00010 -0.00006 -0.00011 -0.00004 0.00022 0.00006 -0.00006 0.00000 -0.00003 -0.00014 0.00010 0.00003 0.00001 0.00004 0.00003 -0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00007 -0.00000 0.00003 0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00004 -0.00002 -0.00004 -0.00009 0.00013 0.00001 -0.00001 -0.00000 -0.00006 0.00000 0.00006 0.00009 0.00017 0.00006 -0.00007 -0.00005 -0.00000 -0.00005 -0.00008 0.00005 -0.00001 0.00008 -0.00008 -0.00011 -0.00025 0.00054 0.00040 0.00057 0.00071 0.00056 0.00074 -0.00009 0.00008 -0.00024 -0.00006 0.00052 -0.00006 0.00038 0.00019 -0.00058 0.00001 -0.00037 -0.00023 -0.00041 -0.00025 -0.00011 -0.00029 -0.00034 -0.00021 -0.00038 0.00008 0.00012 -0.00005 -0.00001 -0.00000 0.00004 0.00005 -0.00003 0.00012 0.00001 -0.00008 0.00007 -0.00001 -0.00010 0.00005 0.00017 0.00033 0.00017 0.00020 0.00036 0.00020 0.00017 0.00033 0.00016 0.00001 0.00010 0.00007 -0.00017 -0.00008 -0.00011 0.00002 0.00012 0.00009 -0.00006 0.00004 -0.00010 -0.00000 -0.00005 0.00001 -0.00001 0.00005 -0.00056 -0.00058 -0.00060 -0.00075 -0.00076 -0.00078 -0.00068 -0.00069 -0.00072 0.00009 0.00013 -0.00001 0.00004 0.00003 -0.00012 -0.00003 -0.00018 -0.00001 0.00003 -0.00006 -0.00002 -0.00000 -0.00004 0.00015 0.00011 3.33593 3.32924 2.67432 2.74514 2.67193 2.71701 2.57075 2.74154 2.54354 2.49577 2.50459 2.57535 2.90999 2.91120 2.89400 2.87976 2.06309 2.05861 2.06863 2.89926 2.06916 2.07392 2.05380 2.06057 2.64806 2.64237 2.89394 2.06705 2.07047 2.63241 2.62772 2.04486 2.06762 2.07087 2.06817 2.62411 2.04380 2.62396 2.04545 2.03725 2.03975 1.91847 1.86065 2.12320 1.91186 2.24692 1.79386 1.79642 1.85310 1.93847 1.93889 1.87129 1.94294 1.91737 1.79473 1.91998 1.87344 1.99165 1.93479 1.94044 1.80151 1.88114 1.92174 1.98342 1.95315 1.91796 1.99627 1.89012 1.87374 1.91517 1.91539 1.86852 1.96052 1.88025 1.90265 1.92804 1.88930 1.90234 2.16091 2.07723 2.04476 1.99267 1.90116 1.88615 1.91555 1.90727 1.85592 2.13341 2.02266 2.12705 2.13491 2.06936 2.07890 1.95137 1.94223 1.93449 1.88103 1.87208 1.87937 2.07241 2.10164 2.10913 2.06804 2.10555 2.10960 1.92269 2.14271 2.21778 2.07517 2.08899 2.11902 1.99993 2.12730 2.15595 -0.24533 -2.27394 1.86956 -0.11599 2.01203 -2.15762 0.53270 2.60609 -1.57959 -0.59316 -2.69673 1.49447 3.09870 0.00540 -1.69947 0.42783 2.48977 1.38377 -2.77212 -0.71018 -0.00600 3.13544 -3.09489 0.04655 -0.00319 3.13700 0.00375 -3.13768 -0.00025 -3.14041 0.94678 -1.15308 3.04846 -1.07060 3.11272 1.03108 3.09886 0.99900 -1.08264 0.86139 -2.30638 2.92266 -0.24511 -1.29045 1.82497 0.42442 2.45669 -1.64144 -1.65432 0.37794 2.56301 2.42193 -1.82899 0.35607 0.99169 -1.14980 3.12135 2.99803 0.85653 -1.15550 -1.08117 3.06052 1.04849 1.10829 -1.03954 -3.04893 -3.04704 1.08830 -0.92108 -0.99843 3.13692 1.12754 0.00648 3.13497 -3.10938 0.01910 -3.13637 0.01023 -0.01922 3.12738 -1.12561 0.97886 3.06979 1.01440 3.11887 -1.07338 3.04326 -1.13545 0.95548 3.12260 -0.01722 -0.00667 3.13670 0.00679 -3.13463 -3.13983 0.00193 3.13934 -0.00668 -0.00403 3.13314 -3.13941 0.00664 0.00201 -3.13512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.001487 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.169872e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7653 1.7618 1.4151 1.4527 1.4139 1.4378 1.3604 1.4507 1.3459 1.3207 1.3254 1.3628 1.5399 1.5405 1.5314 1.5239 1.0917 1.0894 1.0947 1.5342 1.095 1.0975 1.0868 1.0904 1.4013 1.3983 1.5314 1.0938 1.0957 1.393 1.3905 1.0821 1.0941 1.0959 1.0944 1.3886 1.0815 1.3885 1.0824 1.0781 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.9169 106.6047 121.6489 109.5401 128.7419 102.7786 102.9248 106.1803 111.0642 111.0937 107.219 111.3194 109.8514 102.8301 110.0051 107.3427 114.113 110.8585 111.1762 103.2196 107.7838 110.1094 113.6451 111.9095 109.8815 114.383 108.3002 107.3565 109.7331 109.7421 107.0492 112.3238 107.7362 109.0176 110.4752 108.2513 108.9835 123.8077 119.0201 117.1561 114.1735 108.9367 108.0629 109.7517 109.278 106.3338 122.2336 115.8905 121.872 122.3215 118.5665 119.1115 111.8054 111.2855 110.8385 107.7732 107.2602 107.679 118.7388 120.4146 120.8466 118.4906 120.637 120.8724 110.1643 122.7735 127.0622 118.8977 119.691 121.4108 114.5912 121.8853 123.5235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 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-0.9944 -0.3816 179.7172 0.3873 -179.5946 -179.8971 0.1209 179.8715 -0.3844 -0.2278 179.5163 -179.875 0.3829 0.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0489728317 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.327892 0.000000 2.922608 6.712414 0.000000 4.508421 6.654891 2.232111 0.000000 4.477725 8.125031 2.853865 2.839899 0.000000 4.557418 8.909082 3.182288 3.890476 1.334824 0.000000 6.508833 10.188783 4.459733 4.158189 2.168877 2.238136 0.000000 3.154725 6.050684 1.392381 1.394204 2.465575 3.317405 4.329397 0.000000 4.170928 7.391709 1.425899 2.304456 3.662319 4.011133 4.735501 2.309525 0.000000 4.888986 7.027718 2.309411 1.417204 3.847445 4.623738 4.867161 2.253667 1.527181 0.000000 5.181094 8.878079 2.421274 3.207976 3.720194 3.737190 4.107817 3.366513 1.519125 2.549525 0.000000 3.476487 6.702138 2.413683 2.366249 1.437725 2.421743 3.568497 1.532555 3.514184 3.544578 4.132259 0.000000 2.737182 4.521381 2.413560 2.411531 3.787636 4.616868 5.780412 1.530048 3.285826 3.065456 4.623224 2.494754 0.000000 5.109034 9.499606 2.940861 4.414393 4.165345 3.678962 4.508194 4.161827 2.560494 3.918277 1.524848 4.680295 5.350222 0.000000 1.731510 3.976377 2.962450 3.712826 4.553367 5.103046 6.657133 2.574323 4.020321 4.191791 5.338439 3.244665 1.394159 5.741491 0.000000 4.000275 3.978199 3.581403 2.745089 4.668745 5.699011 6.508247 2.524877 4.112898 3.385909 5.487103 3.405190 1.391856 6.440597 2.377686 0.000000 5.272350 9.563328 3.610192 5.333870 5.471801 4.991006 6.021433 4.974940 3.128413 4.586960 2.555563 5.730234 5.863761 1.522607 6.013805 6.956397 0.000000 2.655334 2.688958 4.299208 4.827067 5.854911 6.444124 7.976334 3.851338 5.224055 5.248342 6.617933 4.482577 2.430284 7.036802 1.387183 2.761600 7.162648 0.000000 4.497458 2.698090 4.752073 4.119814 5.945772 6.930770 7.849942 3.818400 5.295925 4.621561 6.738848 4.601806 2.431143 7.623795 2.768124 1.384644 7.979038 2.407265 0.000000 5.744540 8.989744 3.742410 3.070834 1.335932 2.185372 1.310926 3.281855 4.149145 4.029916 3.944267 2.497992 4.655534 4.620451 5.634336 5.276125 6.053481 6.899563 6.605897 0.000000 3.951146 1.727964 5.025205 4.974084 6.437223 7.236615 8.489189 4.322749 5.750489 5.410124 7.214878 5.029864 2.793441 7.867817 2.387684 2.382214 8.054231 1.383455 1.383090 7.305268 0.000000 5.831436 10.077928 4.109880 4.492279 2.064118 1.307840 1.348579 4.268279 4.601183 5.122625 3.937654 3.449339 5.687592 3.896125 6.315245 6.654716 5.351445 7.668098 7.952493 2.075756 8.383935 0.000000 4.221213 7.249485 2.055507 3.170698 4.667353 4.915369 5.791049 3.050598 1.093640 2.167479 2.158743 4.375191 3.630288 2.858911 4.114008 4.418658 2.853191 5.164454 5.412790 5.234116 5.718557 5.560901 0.000000 5.932528 7.970625 3.205198 2.045593 4.252279 5.021601 4.792610 3.164983 2.203121 1.089983 2.637568 4.237939 4.087393 4.150849 5.266417 4.257730 4.914713 6.310067 5.484756 4.097640 6.386836 5.256148 2.835560 0.000000 5.005132 6.369430 2.889502 2.080914 4.750571 5.564172 5.926060 2.747659 2.186076 1.095226 3.425942 4.190168 3.002603 4.705636 4.054782 3.024235 5.102759 4.881431 4.054982 5.012814 4.865603 6.163366 2.343977 1.772962 0.000000 5.550924 9.192072 2.735069 2.975714 3.072536 3.188576 3.100920 3.322428 2.145772 2.697082 1.094783 3.771021 4.759752 2.154885 5.630514 5.553447 3.486749 6.954281 6.890126 3.016678 7.485870 3.152970 3.054516 2.587253 3.743783 0.000000 6.093189 9.444509 3.342461 3.796768 4.692460 4.765900 4.822082 4.210480 2.121758 2.824889 1.095118 5.102095 5.364952 2.154004 6.133514 6.066356 2.787429 7.337145 7.279191 4.723691 7.829143 4.810404 2.437616 2.585624 3.554397 1.751100 0.000000 2.825717 6.547694 2.732513 3.315058 2.052066 2.525492 4.183880 2.170899 4.060436 4.358811 4.691786 1.087117 2.722657 4.938858 2.981987 3.814677 5.856776 4.177304 4.815039 3.304694 4.949863 3.750569 4.775295 5.152556 4.916249 4.463898 5.729383 0.000000 4.168725 6.517843 3.337328 2.613942 2.068539 3.232897 3.934643 2.152342 4.305446 3.982806 4.988066 1.089726 2.719347 5.686678 3.593687 3.219288 6.758150 4.624984 4.337458 2.717272 4.922196 4.089175 5.169726 4.594867 4.518937 4.528522 5.877323 1.756578 0.000000 4.415375 9.147414 2.627946 4.344664 3.552752 2.869646 4.158533 3.805265 2.812984 4.172000 2.149194 4.057449 4.983619 1.091526 5.245972 6.197863 2.155362 6.573837 7.364129 4.240789 7.509957 3.305975 3.238513 4.581541 4.982194 2.494385 3.053469 4.137962 5.116428 0.000000 6.091721 10.549402 3.906829 5.130457 4.577863 3.946872 4.406280 5.014591 3.474996 4.671985 2.133956 5.352401 6.308015 1.092760 6.760042 7.365668 2.145465 8.079691 8.597681 4.813324 8.897960 3.812239 3.843130 4.697638 5.537525 2.411517 2.482910 5.647811 6.321662 1.744429 0.000000 4.875062 4.820604 3.863190 2.370289 4.605062 5.769014 6.195609 2.705509 4.146627 3.075678 5.398861 3.537896 2.141890 6.540639 3.363919 1.081326 7.191633 3.842755 2.122646 4.939736 3.354741 6.555971 4.590899 3.734376 2.768085 5.326218 5.878034 4.202985 3.201869 6.399836 7.376861 0.000000 4.491500 8.639802 3.213689 5.110444 5.505412 5.149215 6.424897 4.589814 2.898669 4.370901 2.891859 5.486092 5.231937 2.183798 5.221680 6.334208 1.091856 6.276508 7.238805 6.251116 7.197694 5.746943 2.368617 4.904936 4.707594 3.892848 3.236508 5.524811 6.499994 2.504265 3.069162 6.696257 0.000000 6.135317 10.039956 4.263482 5.697692 6.187132 5.821786 6.565490 5.564512 3.441382 4.728852 2.792033 6.461074 6.433806 2.175884 6.690646 7.389585 1.093094 7.786038 8.400417 6.610755 8.562722 6.057557 3.027053 4.881718 5.159864 3.769632 2.577952 6.709555 7.435068 3.073325 2.543520 7.532430 1.762380 0.000000 5.693932 10.274635 4.422759 6.277645 6.054949 5.361735 6.513483 5.798844 4.144131 5.630199 3.495955 6.388917 6.671365 2.168018 6.675131 7.843858 1.091426 7.803874 8.835254 6.688013 8.801787 5.678375 3.889848 5.966283 6.163372 4.302322 3.759043 6.379360 7.454516 2.522187 2.450159 8.140963 1.754304 1.760093 0.000000 2.768650 2.838311 4.981721 5.796722 6.576277 7.009595 8.718190 4.718665 5.956870 6.163132 7.298685 5.245795 3.405771 7.534070 2.145570 3.842861 7.520488 1.081286 3.388864 7.708406 2.147677 8.278619 5.797823 7.242318 5.808469 7.702248 8.039092 4.761906 5.459604 7.013169 8.584071 4.924013 6.575342 8.191658 8.047245 0.000000 5.578458 2.859267 5.664004 4.721686 6.716120 7.789071 8.507127 4.667356 6.065252 5.189026 7.489189 5.423248 3.404573 8.486834 3.849223 2.142493 8.860954 3.390831 1.081158 7.231559 2.150438 8.739400 6.185022 5.921566 4.533604 7.594626 7.940701 5.732229 5.018537 8.291200 9.433865 2.440310 8.145720 9.206183 9.760209 4.287868 0.000000 6.223210 8.822273 4.175146 2.881741 2.127081 3.211888 2.138467 3.441136 4.443635 3.936721 4.416747 2.829348 4.668975 5.346365 5.813319 5.004038 6.730546 6.979814 6.312474 1.078282 7.180356 3.133192 5.523483 3.887029 4.827886 3.493459 5.057899 3.789088 2.687822 5.088382 5.583239 4.476474 6.874085 7.186827 7.465083 7.878739 6.798408 0.000000 6.452658 10.980813 4.862304 5.480101 3.104300 2.089034 2.141175 5.210525 5.288554 5.976747 4.419123 4.436127 6.616383 4.056508 7.135496 7.651331 5.445836 8.493988 8.935914 3.117813 9.295929 1.079325 6.163838 6.068667 7.025377 3.725985 5.222508 4.598854 5.121362 3.474698 3.736712 7.591944 5.973838 6.158649 5.582764 9.028486 9.754672 4.146356 0.000000 C15H17Cl2N3O2 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4386531 0.1426158 0.1337971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.384956 0.000000 3.027056 6.769934 0.000000 4.591393 6.711358 2.262004 0.000000 4.486087 8.218342 2.869280 2.860650 0.000000 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6.586801 2.533422 4.119101 3.381731 5.493395 3.464215 1.398279 6.457275 2.389032 0.000000 5.509017 9.692142 3.662222 5.383410 5.492419 5.039726 5.953461 5.043625 3.151857 4.609926 2.573540 5.791312 5.951833 1.531382 6.167545 6.995810 0.000000 2.684113 2.719704 4.348352 4.870699 5.895743 6.496726 8.034738 3.876912 5.319290 5.322167 6.700808 4.512991 2.442475 7.123206 1.393034 2.775829 7.314011 0.000000 4.545333 2.730454 4.765030 4.134010 6.018045 7.017978 7.938323 3.835112 5.315400 4.627223 6.758319 4.667279 2.442942 7.651796 2.782359 1.390539 8.033515 2.422030 0.000000 5.765042 9.094162 3.735109 3.071110 1.345949 2.210715 1.325378 3.294812 4.103001 4.009363 3.841282 2.521908 4.695235 4.550006 5.666510 5.345651 6.006182 6.949403 6.685824 0.000000 3.986110 1.761790 5.051537 4.999746 6.493189 7.305445 8.562401 4.340302 5.804281 5.447274 7.263416 5.077214 2.800789 7.921378 2.393555 2.388243 8.153633 1.388649 1.388541 7.370190 0.000000 5.854941 10.191399 4.144096 4.553413 2.095174 1.320662 1.362815 4.320398 4.617246 5.169449 3.903169 3.491186 5.749176 3.864121 6.364171 6.741540 5.340654 7.729921 8.046619 2.102832 8.461032 0.000000 4.412462 7.336171 2.061042 3.194599 4.665286 4.948206 5.743917 3.082251 1.091746 2.174337 2.171641 4.399284 3.685067 2.856941 4.231737 4.417633 2.864701 5.274934 5.427224 5.185317 5.777821 5.561356 0.000000 6.063337 8.028734 3.231119 2.052025 4.258437 5.080809 4.776872 3.190307 2.206849 1.089382 2.657652 4.250167 4.126022 4.178294 5.340380 4.249018 4.933080 6.378651 5.483868 4.056252 6.418396 5.298142 2.848173 0.000000 5.129941 6.412193 2.891381 2.085156 4.760659 5.615476 5.926572 2.756945 2.189664 1.094682 3.449265 4.202291 3.026103 4.725198 4.120938 2.986280 5.127141 4.941007 4.030186 4.995205 4.882450 6.203043 2.356354 1.787786 0.000000 5.608597 9.230340 2.716030 2.964190 2.980929 3.151269 2.977305 3.299662 2.137526 2.710470 1.094983 3.707896 4.755466 2.164990 5.650976 5.534527 3.505312 6.977800 6.881583 2.872623 7.490504 3.095566 3.056755 2.625833 3.762441 0.000000 6.264868 9.539908 3.366660 3.798997 4.640025 4.762950 4.684042 4.232995 2.127090 2.829348 1.097504 5.090183 5.415507 2.166983 6.239361 6.070525 2.804787 7.443706 7.299947 4.590713 7.891922 4.754593 2.472304 2.587186 3.586022 1.763007 0.000000 2.787702 6.633440 2.754606 3.328501 2.060680 2.541463 4.216208 2.173380 4.094764 4.387243 4.693154 1.086843 2.740338 4.962000 2.980562 3.871500 5.935909 4.201314 4.882835 3.329697 4.997902 3.781353 4.806815 5.168814 4.928850 4.402734 5.730487 0.000000 4.165002 6.618684 3.354398 2.597992 2.079552 3.263626 3.974400 2.147626 4.316490 3.987547 4.963116 1.090433 2.746891 5.691693 3.604784 3.295783 6.808035 4.661156 4.423433 2.745615 4.984195 4.131663 5.184687 4.578013 4.515440 4.447277 5.840090 1.772373 0.000000 4.493160 9.194512 2.622319 4.374571 3.562945 2.909152 4.139035 3.824063 2.807820 4.185261 2.153947 4.077412 5.000549 1.093844 5.285757 6.199478 2.161899 6.611680 7.371723 4.219606 7.527658 3.322936 3.203947 4.608564 4.979010 2.499188 3.063048 4.157478 5.132140 0.000000 6.203554 10.627378 3.918906 5.152488 4.525347 3.914031 4.271607 5.033558 3.486504 4.696458 2.143976 5.338155 6.342139 1.095655 6.829554 7.376960 2.157196 8.151838 8.620779 4.703407 8.942946 3.725518 3.854097 4.733052 5.567196 2.425293 2.503478 5.636382 6.293721 1.752444 0.000000 4.913555 4.867649 3.832449 2.338336 4.665826 5.846084 6.270974 2.692448 4.094458 3.009369 5.353470 3.594127 2.138500 6.511560 3.370020 1.082105 7.169929 3.857924 2.137443 5.007407 3.368038 6.638450 4.527373 3.665899 2.660980 5.273080 5.817826 4.257598 3.285553 6.371510 7.345951 0.000000 4.782663 8.771972 3.267475 5.150621 5.553474 5.233023 6.389061 4.663809 2.899833 4.365137 2.889585 5.572613 5.326521 2.187936 5.400254 6.366729 1.094143 6.448471 7.287476 6.229367 7.302795 5.772255 2.339248 4.888361 4.694155 3.892181 3.224422 5.640952 6.576281 2.512547 3.079073 6.660632 0.000000 6.414766 10.217943 4.339194 5.760467 6.197088 5.857366 6.460878 5.653142 3.489847 4.772611 2.819354 6.526224 6.556072 2.182768 6.888827 7.457302 1.095868 7.988110 8.489144 6.538319 8.707851 6.019183 3.091348 4.912094 5.222685 3.795680 2.605572 6.794422 7.485582 3.080455 2.543344 7.527631 1.769205 0.000000 5.887221 10.377831 4.452921 6.319312 6.066239 5.393466 6.446731 5.849180 4.159288 5.649574 3.515473 6.434406 6.735040 2.176084 6.795858 7.867273 1.094435 7.923858 8.871410 6.641499 8.875966 5.658375 3.888757 5.989076 6.179665 4.322744 3.788704 6.439178 7.493018 2.519030 2.470910 8.111276 1.762255 1.768380 0.000000 2.789564 2.861208 5.042299 5.845819 6.610555 7.053449 8.770335 4.747501 6.072357 6.251071 7.402221 5.268938 3.419196 7.642788 2.153062 3.857340 7.709089 1.081523 3.402838 7.752372 2.153641 8.332751 5.936161 7.326357 5.884946 7.737668 8.173284 4.776939 5.485691 7.064871 8.676503 4.939431 6.794056 8.436451 8.203122 0.000000 5.627507 2.880107 5.671439 4.733116 6.804071 7.890754 8.613664 4.687306 6.065992 5.176981 7.494166 5.503211 3.420415 8.501138 3.864759 2.153886 8.889321 3.403859 1.082407 7.330099 2.154549 8.849426 6.174424 5.901904 4.486108 7.583129 7.939333 5.815374 5.125621 8.293055 9.446554 2.468627 8.161154 9.263567 9.773836 4.298928 0.000000 6.240207 8.924624 4.143283 2.839911 2.131843 3.236636 2.154332 3.431531 4.359057 3.869848 4.278660 2.846703 4.696792 5.249897 5.836738 5.065951 6.650466 7.023938 6.387953 1.078070 7.241094 3.160366 5.440622 3.787385 4.772016 3.323860 4.879233 3.813982 2.717794 5.044742 5.453248 4.540433 6.814111 7.079134 7.390329 7.917469 6.896164 0.000000 6.477034 11.091123 4.902605 5.547255 3.136229 2.101244 2.155734 5.266368 5.314470 6.031661 4.403896 4.478796 6.678251 4.038727 7.185772 7.735652 5.440358 8.555215 9.027074 3.144856 9.370860 1.079397 6.171161 6.123398 7.071984 3.701736 5.185715 4.630985 5.164151 3.509996 3.663542 7.670621 6.005909 6.119491 5.568300 9.082758 9.860580 4.174025 0.000000 C15H17Cl2N3O2 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4360670 0.1384849 0.1320072 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2166.8770438210 39 39 39 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 -0.0487691633 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2167.2197931333 39 39 39 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 -0.0487569196 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.8890261760 39 39 39 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 -0.0490067561 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.1438379623 39 39 39 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 -0.0490536743 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2169.1354131917 39 39 39 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 -0.0489161800 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.0401021859 39 39 39 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 -0.0490330126 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2169.7970755764 39 39 39 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 -0.0490083548 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2169.7933753114 39 39 39 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 -0.0490243194 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2169.6849329690 39 39 39 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 -0.0490269206 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 602 RedAO= T EigKep= 2.40D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.48D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.73506079569 -1816.95030279705 -0.215242001363 -1817.24070226271 -0.290399465661 -1817.25561985099 -0.014917588276 -1817.26691094771 -0.011291096727 -1817.26732997237 -0.000419024654 -1817.26737491990 -0.000044947535 -1817.26737787715 -0.000002957248 -1817.26737816716 -0.000000290008 -1817.26737819603 -0.000000028867 -1817.26737819887 -0.000000002841 -1817.26737819942 -0.000000000556 -1817.26737819929 0.000000000137 -1817.26737819921 0.000000000077 -1817.26737819938 -0.000000000175 -1817.26737820 15 1.812044626452e+03 -8.653687101151e+03 2.835904652138e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. -1.07993685e+00 1.03779415e-02 1.64122882e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006485665 -0.005024769 -0.013553157 0.015106799 -0.002269711 -0.000847326 -0.005317222 -0.006772633 -0.012123381 -0.001614254 0.012603181 0.008904093 0.011210090 0.002333285 0.004691843 -0.000069481 -0.010022138 -0.016305287 -0.013362714 0.005267102 0.006045298 0.010615719 0.007894812 -0.006142561 -0.004503939 -0.008285597 0.009712567 -0.001895437 -0.008270384 0.010154683 -0.003198826 0.002080336 0.002329441 0.006074662 0.003226982 -0.003647447 0.001109478 0.000230389 0.000781703 -0.001891716 0.000634750 -0.001738868 0.003559317 0.002009057 0.004281089 -0.000674297 0.002521733 0.004392347 0.000762991 -0.003716931 -0.001310687 0.002547312 -0.002556091 -0.003623643 0.001481911 0.002285239 0.004526005 0.007799040 0.007539488 0.012666900 -0.007378187 0.000861672 0.000039869 -0.016304236 -0.002217167 -0.007685369 0.000594653 0.000568154 -0.001272187 -0.000719945 0.000995977 -0.000720376 0.001691604 0.000733276 -0.001281644 0.001554172 0.001647885 -0.000788796 -0.000023852 -0.001218492 0.001400958 -0.000186205 -0.001681895 -0.000158966 0.000364994 -0.000281254 0.002118849 0.001115744 0.000659684 -0.001160401 -0.002105135 0.000337695 0.000250625 -0.001936692 -0.000192743 0.000110630 0.001787912 0.000353592 -0.000025123 -0.000656059 -0.000629758 0.001797054 -0.001110247 -0.000633138 -0.001779304 0.000264725 -0.000097467 -0.000337419 0.001177793 0.000105624 0.000457567 0.000863400 -0.000667715 -0.000082571 -0.000248207 -0.000352029 -0.000077012 0.016305287 0.005243830 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27187385402 -1817.27190118489 -0.000027330863 -1817.27190116355 0.000000021333 -1817.27190146294 -0.000000299391 -1817.27190147611 -0.000000013164 -1817.27190147854 -0.000000002432 -1817.27190147861 -0.000000000067 -1817.27190147850 0.000000000111 -1817.27190147853 -0.000000000035 -1817.27190148 9 1.811339801806e+03 -8.615533193278e+03 2.817290681211e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT95553.300S Sat Sep 18 20:39:13 2021 -1.03090404e+00 9.43896111e-02 1.76428560e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2719015 4.626E-9 3.034E-5 -11.1909679,3.1442797,8.0466883,10.6851825,0.0275,-1.6432328 C01 [X(C15H17Cl2N3O2)] 1.0354372 -0.2696822 1.7434212 0.000003915 -0.000011150 0.000007458 -0.000011407 -0.000005470 0.000002004 -0.000046940 -0.000081913 0.000044668 -0.000031742 -0.000007012 0.000032863 -0.000081498 -0.000023705 -0.000086791 0.000075534 0.000041922 0.000039062 0.000055047 0.000046923 -0.000067210 0.000068266 0.000107656 -0.000063505 0.000013828 0.000020494 -0.000049180 0.000014912 0.000006156 0.000046821 -0.000041784 0.000025342 0.000059706 0.000062799 -0.000004007 0.000009952 0.000009705 -0.000032444 -0.000036689 -0.000032981 0.000010283 -0.000001945 0.000005484 0.000003694 0.000012331 0.000016929 0.000012644 0.000008915 0.000005813 -0.000034678 0.000007786 -0.000001100 -0.000006608 0.000019688 -0.000001172 -0.000011310 0.000007251 -0.000047846 -0.000006854 0.000027934 -0.000010154 -0.000011453 -0.000025879 -0.000060934 -0.000049478 0.000041583 0.000004613 0.000007997 0.000005110 -0.000006413 0.000017052 -0.000018368 0.000000545 0.000013795 -0.000015719 0.000016798 -0.000010892 -0.000015388 0.000011912 0.000012364 -0.000018227 -0.000013418 -0.000018337 0.000006238 -0.000014389 -0.000022573 0.000011776 0.000009599 0.000003935 0.000019964 0.000004048 -0.000003772 -0.000004547 0.000002696 -0.000001760 -0.000011187 -0.000010084 0.000003080 0.000009114 0.000001142 0.000018260 0.000009899 -0.000006536 0.000001131 0.000021947 0.000005817 -0.000009930 0.000000672 0.000004226 0.000003878 -0.000013019 0.000018365 -0.000001765 -0.000016649 0.000006410 -0.000001494 -0.000008437 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-308 PAULAPLA Optimization propiconazole_RS CONF117 octanol EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RS CONF117 octanol 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 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/propiconazole_RS/octanol/CONF117/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7653 1.7618 1.4151 1.4527 1.4139 1.4378 1.3604 1.4507 1.3459 1.3207 1.3254 1.3628 1.5399 1.5405 1.5314 1.5239 1.0917 1.0894 1.0947 1.5342 1.095 1.0975 1.0868 1.0904 1.4013 1.3983 1.5314 1.0938 1.0957 1.393 1.3905 1.0821 1.0941 1.0959 1.0944 1.3886 1.0815 1.3885 1.0824 1.0781 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.9169 106.6047 121.6489 109.5401 128.7419 102.7786 102.9248 106.1803 111.0642 111.0937 107.219 111.3194 109.8514 102.8301 110.0051 107.3427 114.113 110.8585 111.1762 103.2196 107.7838 110.1094 113.6451 111.9095 109.8815 114.383 108.3002 107.3565 109.7331 109.7421 107.0492 112.3238 107.7362 109.0176 110.4752 108.2513 108.9835 123.8077 119.0201 117.1561 114.1735 108.9367 108.0629 109.7517 109.278 106.3338 122.2336 115.8905 121.872 122.3215 118.5665 119.1115 111.8054 111.2855 110.8385 107.7732 107.2602 107.679 118.7388 120.4146 120.8466 118.4906 120.637 120.8724 110.1643 122.7735 127.0622 118.8977 119.691 121.4108 114.5912 121.8853 123.5235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -14.0615 -130.2968 107.1148 -6.6416 115.2841 -123.6225 30.5244 149.3223 -90.5067 -33.9845 -154.5159 85.6318 177.5491 0.3235 -97.4036 24.49 142.6207 79.2436 -158.8628 -40.7322 -0.3385 179.6426 -177.3102 2.6709 -0.2123 179.7401 0.193 -179.7871 0.0187 -179.9328 54.2673 -66.0538 174.687 -61.3267 178.3523 59.0931 177.5714 57.2504 -62.0089 49.3497 -132.1524 167.4593 -14.0428 -73.9371 104.5608 24.3145 140.7597 -94.0542 -94.7861 21.6591 146.8452 138.7671 -104.7877 20.3983 56.8101 -65.8976 178.8307 171.7627 49.0549 -66.2167 -61.9562 175.336 60.0644 63.5001 -59.5673 -174.6946 -174.5728 62.3598 -52.7675 -57.2071 179.7255 64.5981 0.3751 179.6183 -178.1487 1.0945 -179.6977 0.5852 -1.1005 179.1825 -64.4607 56.1174 175.9204 58.1635 178.7415 -61.4554 174.4049 -65.0171 54.786 178.9068 -0.9944 -0.3816 179.7172 0.3873 -179.5946 -179.8971 0.1209 179.8715 -0.3844 -0.2278 179.5163 -179.875 0.3829 0.1069 -179.6352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00172 0.00214 0.00308 0.00396 0.00600 0.00702 0.00800 0.01011 0.01205 0.01455 0.01715 0.01781 0.02103 0.02337 0.02440 0.02509 0.02732 0.03004 0.03475 0.03626 0.03637 0.03717 0.03744 0.03855 0.04047 0.04236 0.04429 0.04536 0.04611 0.05070 0.05365 0.05587 0.05842 0.06200 0.06852 0.07143 0.07316 0.07332 0.08422 0.09203 0.09393 0.10312 0.10469 0.10653 0.10785 0.11339 0.11636 0.11734 0.11829 0.11966 0.12004 0.12329 0.13568 0.14225 0.15166 0.15437 0.15760 0.16434 0.17937 0.18216 0.19307 0.20057 0.20456 0.21236 0.22003 0.22701 0.23145 0.23399 0.23698 0.24436 0.24965 0.25286 0.25566 0.26061 0.27587 0.28565 0.29109 0.30032 0.31341 0.31374 0.32295 0.32387 0.32625 0.32846 0.33000 0.33288 0.33472 0.33771 0.34023 0.34344 0.34386 0.34562 0.35255 0.35458 0.35991 0.36235 0.36422 0.36730 0.36911 0.37357 0.38012 0.40339 0.40736 0.42667 0.44589 0.45070 0.46387 0.49999 0.50113 0.51383 0.55983 Angle between quadratic step and forces= 73.24 degrees. 1 2 0.00084548 0.00000052 0.00000038 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A67 A68 A69 A70 A71 A72 A73 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33596 3.32930 2.67417 2.74527 2.67184 2.71705 2.57087 2.74144 2.54347 2.49569 2.50460 2.57535 2.91008 2.91111 2.89395 2.87968 2.06310 2.05863 2.06865 2.89922 2.06922 2.07398 2.05383 2.06062 2.64809 2.64236 2.89389 2.06707 2.07049 2.63245 2.62774 2.04488 2.06763 2.07089 2.06818 2.62417 2.04378 2.62396 2.04545 2.03726 2.03977 1.91841 1.86060 2.12317 1.91184 2.24697 1.79382 1.79638 1.85320 1.93844 1.93895 1.87132 1.94289 1.91727 1.79472 1.91995 1.87348 1.99165 1.93485 1.94039 1.80152 1.88118 1.92177 1.98348 1.95319 1.91779 1.99636 1.89020 1.87373 1.91520 1.91536 1.86836 1.96042 1.88035 1.90272 1.92816 1.88934 1.90212 2.16085 2.07729 2.04476 1.99270 1.90130 1.88605 1.91553 1.90726 1.85588 2.13338 2.02267 2.12707 2.13491 2.06937 2.07889 1.95137 1.94230 1.93450 1.88100 1.87204 1.87935 2.07238 2.10163 2.10917 2.06805 2.10551 2.10962 1.92273 2.14280 2.21765 2.07516 2.08900 2.11902 1.99999 2.12730 2.15589 -0.24542 -2.27411 1.86951 -0.11592 2.01209 -2.15762 0.53275 2.60617 -1.57964 -0.59314 -2.69681 1.49456 3.09882 0.00565 -1.70001 0.42743 2.48920 1.38306 -2.77268 -0.71091 -0.00591 3.13536 -3.09465 0.04662 -0.00371 3.13706 0.00337 -3.13788 0.00033 -3.14042 0.94714 -1.15286 3.04886 -1.07035 3.11284 1.03137 3.09921 0.99921 -1.08226 0.86132 -2.30649 2.92272 -0.24509 -1.29045 1.82493 0.42437 2.45672 -1.64156 -1.65433 0.37802 2.56293 2.42194 -1.82889 0.35602 0.99152 -1.15013 3.12119 2.99782 0.85617 -1.15570 -1.08134 3.06019 1.04832 1.10829 -1.03964 -3.04900 -3.04687 1.08838 -0.92097 -0.99845 3.13680 1.12745 0.00655 3.13493 -3.10928 0.01910 -3.13632 0.01021 -0.01921 3.12732 -1.12505 0.97943 3.07039 1.01514 3.11963 -1.07260 3.04394 -1.13476 0.95620 3.12251 -0.01735 -0.00666 3.13666 0.00676 -3.13452 -3.13980 0.00211 3.13935 -0.00671 -0.00398 3.13315 -3.13941 0.00668 0.00187 -3.13523 -0.00001 -0.00001 0.00006 -0.00004 0.00003 -0.00001 -0.00007 0.00005 0.00001 0.00003 -0.00002 -0.00002 -0.00004 0.00003 0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00003 0.00001 -0.00004 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 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 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0.00012 -0.00002 -0.00029 0.00017 0.00007 0.00009 -0.00007 -0.00005 -0.00018 0.00003 0.00001 0.00011 -0.00000 -0.00003 -0.00003 0.00007 -0.00007 -0.00010 -0.00004 -0.00006 -0.00005 0.00005 0.00008 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00007 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00006 0.00008 0.00011 0.00006 -0.00014 0.00005 0.00006 -0.00012 0.00023 -0.00027 -0.00011 0.00013 0.00014 -0.00000 0.00017 -0.00007 -0.00005 -0.00004 -0.00000 -0.00010 -0.00006 -0.00004 -0.00004 -0.00004 0.00025 -0.00013 -0.00008 0.00002 -0.00000 0.00002 0.00020 0.00020 -0.00004 -0.00022 0.00004 -0.00024 0.00026 0.00002 -0.00001 -0.00001 -0.00004 -0.00018 0.00014 0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00010 -0.00001 0.00005 0.00006 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00005 -0.00005 -0.00007 -0.00013 0.00020 0.00002 -0.00004 0.00002 -0.00010 0.00000 0.00009 0.00089 0.00098 0.00082 -0.00097 -0.00094 -0.00089 -0.00039 -0.00024 -0.00007 -0.00025 -0.00012 -0.00036 0.00036 -0.00014 0.00136 0.00151 0.00168 0.00198 0.00213 0.00230 -0.00016 0.00009 -0.00072 -0.00048 0.00040 -0.00005 0.00037 0.00012 -0.00050 -0.00004 -0.00028 -0.00040 -0.00059 -0.00019 -0.00031 -0.00050 -0.00037 -0.00048 -0.00068 0.00046 0.00055 0.00022 0.00031 0.00026 0.00034 0.00072 0.00057 0.00084 0.00054 0.00039 0.00066 0.00061 0.00046 0.00073 0.00034 0.00049 0.00029 0.00041 0.00057 0.00037 0.00032 0.00048 0.00028 -0.00000 0.00011 0.00008 -0.00020 -0.00009 -0.00012 0.00005 0.00016 0.00013 -0.00002 0.00008 -0.00010 -0.00000 -0.00012 -0.00005 -0.00005 0.00003 -0.00117 -0.00118 -0.00123 -0.00140 -0.00142 -0.00146 -0.00133 -0.00134 -0.00139 0.00010 0.00018 0.00001 0.00008 0.00008 -0.00010 0.00001 -0.00018 0.00001 0.00003 -0.00007 -0.00004 -0.00005 -0.00008 0.00014 0.00011 -0.00003 -0.00004 0.00036 -0.00022 0.00012 -0.00002 -0.00029 0.00017 0.00007 0.00009 -0.00007 -0.00005 -0.00018 0.00003 0.00001 0.00011 -0.00000 -0.00003 -0.00003 0.00007 -0.00007 -0.00010 -0.00004 -0.00006 -0.00005 0.00005 0.00008 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00007 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00006 0.00008 0.00011 0.00006 -0.00014 0.00005 0.00006 -0.00012 0.00023 -0.00027 -0.00011 0.00013 0.00014 -0.00000 0.00017 -0.00007 -0.00005 -0.00004 -0.00000 -0.00010 -0.00006 -0.00004 -0.00004 -0.00004 0.00025 -0.00013 -0.00008 0.00002 -0.00000 0.00002 0.00020 0.00020 -0.00004 -0.00022 0.00004 -0.00024 0.00026 0.00002 -0.00001 -0.00001 -0.00004 -0.00018 0.00014 0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00010 -0.00001 0.00005 0.00006 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00005 -0.00005 -0.00007 -0.00013 0.00020 0.00002 -0.00004 0.00002 -0.00010 0.00000 0.00009 0.00089 0.00098 0.00082 -0.00097 -0.00094 -0.00089 -0.00039 -0.00024 -0.00007 -0.00025 -0.00012 -0.00036 0.00036 -0.00014 0.00136 0.00151 0.00168 0.00198 0.00213 0.00230 -0.00016 0.00009 -0.00072 -0.00048 0.00040 -0.00005 0.00037 0.00012 -0.00050 -0.00004 -0.00028 -0.00040 -0.00059 -0.00019 -0.00031 -0.00050 -0.00037 -0.00048 -0.00068 0.00046 0.00055 0.00022 0.00031 0.00026 0.00034 0.00072 0.00057 0.00084 0.00054 0.00039 0.00066 0.00061 0.00046 0.00073 0.00034 0.00049 0.00029 0.00041 0.00057 0.00037 0.00032 0.00048 0.00028 -0.00000 0.00011 0.00008 -0.00020 -0.00009 -0.00012 0.00005 0.00016 0.00013 -0.00002 0.00008 -0.00010 -0.00000 -0.00012 -0.00005 -0.00005 0.00003 -0.00117 -0.00118 -0.00123 -0.00140 -0.00142 -0.00146 -0.00133 -0.00134 -0.00139 0.00010 0.00018 0.00001 0.00008 0.00008 -0.00010 0.00001 -0.00018 0.00001 0.00003 -0.00007 -0.00004 -0.00005 -0.00008 0.00014 0.00011 3.33593 3.32926 2.67453 2.74506 2.67196 2.71703 2.57058 2.74160 2.54354 2.49578 2.50453 2.57530 2.90991 2.91114 2.89396 2.87980 2.06310 2.05860 2.06862 2.89929 2.06914 2.07389 2.05379 2.06056 2.64804 2.64241 2.89397 2.06704 2.07046 2.63244 2.62772 2.04486 2.06760 2.07086 2.06816 2.62410 2.04379 2.62397 2.04544 2.03727 2.03975 1.91847 1.86069 2.12329 1.91189 2.24683 1.79387 1.79644 1.85307 1.93866 1.93868 1.87121 1.94302 1.91741 1.79472 1.92012 1.87341 1.99160 1.93481 1.94039 1.80142 1.88112 1.92173 1.98344 1.95315 1.91804 1.99623 1.89011 1.87374 1.91520 1.91538 1.86856 1.96062 1.88031 1.90250 1.92820 1.88910 1.90238 2.16087 2.07729 2.04475 1.99266 1.90112 1.88620 1.91557 1.90726 1.85592 2.13337 2.02266 2.12709 2.13489 2.06935 2.07893 1.95136 1.94220 1.93449 1.88105 1.87210 1.87937 2.07238 2.10167 2.10914 2.06804 2.10557 2.10957 1.92265 2.14267 2.21786 2.07518 2.08896 2.11904 1.99990 2.12730 2.15598 -0.24453 -2.27313 1.87033 -0.11689 2.01114 -2.15851 0.53236 2.60592 -1.57971 -0.59339 -2.69693 1.49420 3.09918 0.00550 -1.69865 0.42894 2.49088 1.38504 -2.77055 -0.70861 -0.00606 3.13544 -3.09537 0.04614 -0.00330 3.13701 0.00374 -3.13776 -0.00017 -3.14046 0.94686 -1.15325 3.04827 -1.07055 3.11253 1.03087 3.09884 0.99873 -1.08294 0.86178 -2.30595 2.92294 -0.24479 -1.29019 1.82527 0.42508 2.45729 -1.64072 -1.65379 0.37841 2.56359 2.42255 -1.82843 0.35675 0.99186 -1.14964 3.12148 2.99824 0.85674 -1.15533 -1.08102 3.06067 1.04860 1.10828 -1.03953 -3.04892 -3.04707 1.08830 -0.92109 -0.99841 3.13697 1.12758 0.00653 3.13501 -3.10938 0.01910 -3.13644 0.01016 -0.01925 3.12735 -1.12622 0.97825 3.06916 1.01374 3.11821 -1.07406 3.04261 -1.13610 0.95481 3.12261 -0.01718 -0.00665 3.13674 0.00684 -3.13462 -3.13979 0.00193 3.13936 -0.00668 -0.00404 3.13311 -3.13946 0.00660 0.00200 -3.13512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.003718 0.000845 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.001636e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2169.6849329690 39 39 39 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 -0.0490269206 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.384956 0.000000 3.027056 6.769934 0.000000 4.591393 6.711358 2.262004 0.000000 4.486087 8.218342 2.869280 2.860650 0.000000 4.567688 9.012701 3.230782 3.955675 1.360444 0.000000 6.534726 10.300999 4.463656 4.185382 2.190449 2.258178 0.000000 3.207130 6.102045 1.415108 1.413876 2.484578 3.369772 4.360434 0.000000 4.338599 7.474265 1.452737 2.327994 3.665945 4.058341 4.698494 2.348107 0.000000 5.024237 7.091778 2.333179 1.437800 3.865955 4.687852 4.866349 2.286519 1.531413 0.000000 5.321543 8.958505 2.438704 3.222228 3.680700 3.743911 4.006449 3.388280 1.523863 2.564013 0.000000 3.475701 6.785984 2.437302 2.378982 1.450706 2.454894 3.603956 1.539949 3.540929 3.570634 4.125983 0.000000 2.778284 4.562540 2.438188 2.440473 3.823528 4.672949 5.831691 1.540493 3.340658 3.111309 4.664406 2.521057 0.000000 5.251833 9.584142 2.961849 4.446382 4.150159 3.693209 4.425095 4.196310 2.570268 3.939152 1.534202 4.697026 5.396873 0.000000 1.765315 4.013226 3.016944 3.757318 4.577987 5.143280 6.699770 2.595964 4.123718 4.272675 5.422487 3.256350 1.401309 5.829235 0.000000 4.046994 4.016171 3.584353 2.752034 4.733127 5.780386 6.586801 2.533422 4.119101 3.381731 5.493395 3.464215 1.398279 6.457275 2.389032 0.000000 5.509017 9.692142 3.662222 5.383410 5.492419 5.039726 5.953461 5.043625 3.151857 4.609926 2.573540 5.791312 5.951833 1.531382 6.167545 6.995810 0.000000 2.684113 2.719704 4.348352 4.870699 5.895743 6.496726 8.034738 3.876912 5.319290 5.322167 6.700808 4.512991 2.442475 7.123206 1.393034 2.775829 7.314011 0.000000 4.545333 2.730454 4.765030 4.134010 6.018045 7.017978 7.938323 3.835112 5.315400 4.627223 6.758319 4.667279 2.442942 7.651796 2.782359 1.390539 8.033515 2.422030 0.000000 5.765042 9.094162 3.735109 3.071110 1.345949 2.210715 1.325378 3.294812 4.103001 4.009363 3.841282 2.521908 4.695235 4.550006 5.666510 5.345651 6.006182 6.949403 6.685824 0.000000 3.986110 1.761790 5.051537 4.999746 6.493189 7.305445 8.562401 4.340302 5.804281 5.447274 7.263416 5.077214 2.800789 7.921378 2.393555 2.388243 8.153633 1.388649 1.388541 7.370190 0.000000 5.854941 10.191399 4.144096 4.553413 2.095174 1.320662 1.362815 4.320398 4.617246 5.169449 3.903169 3.491186 5.749176 3.864121 6.364171 6.741540 5.340654 7.729921 8.046619 2.102832 8.461032 0.000000 4.412462 7.336171 2.061042 3.194599 4.665286 4.948206 5.743917 3.082251 1.091746 2.174337 2.171641 4.399284 3.685067 2.856941 4.231737 4.417633 2.864701 5.274934 5.427224 5.185317 5.777821 5.561356 0.000000 6.063337 8.028734 3.231119 2.052025 4.258437 5.080809 4.776872 3.190307 2.206849 1.089382 2.657652 4.250167 4.126022 4.178294 5.340380 4.249018 4.933080 6.378651 5.483868 4.056252 6.418396 5.298142 2.848173 0.000000 5.129941 6.412193 2.891381 2.085156 4.760659 5.615476 5.926572 2.756945 2.189664 1.094682 3.449265 4.202291 3.026103 4.725198 4.120938 2.986280 5.127141 4.941007 4.030186 4.995205 4.882450 6.203043 2.356354 1.787786 0.000000 5.608597 9.230340 2.716030 2.964190 2.980929 3.151269 2.977305 3.299662 2.137526 2.710470 1.094983 3.707896 4.755466 2.164990 5.650976 5.534527 3.505312 6.977800 6.881583 2.872623 7.490504 3.095566 3.056755 2.625833 3.762441 0.000000 6.264868 9.539908 3.366660 3.798997 4.640025 4.762950 4.684042 4.232995 2.127090 2.829348 1.097504 5.090183 5.415507 2.166983 6.239361 6.070525 2.804787 7.443706 7.299947 4.590713 7.891922 4.754593 2.472304 2.587186 3.586022 1.763007 0.000000 2.787702 6.633440 2.754606 3.328501 2.060680 2.541463 4.216208 2.173380 4.094764 4.387243 4.693154 1.086843 2.740338 4.962000 2.980562 3.871500 5.935909 4.201314 4.882835 3.329697 4.997902 3.781353 4.806815 5.168814 4.928850 4.402734 5.730487 0.000000 4.165002 6.618684 3.354398 2.597992 2.079552 3.263626 3.974400 2.147626 4.316490 3.987547 4.963116 1.090433 2.746891 5.691693 3.604784 3.295783 6.808035 4.661156 4.423433 2.745615 4.984195 4.131663 5.184687 4.578013 4.515440 4.447277 5.840090 1.772373 0.000000 4.493160 9.194512 2.622319 4.374571 3.562945 2.909152 4.139035 3.824063 2.807820 4.185261 2.153947 4.077412 5.000549 1.093844 5.285757 6.199478 2.161899 6.611680 7.371723 4.219606 7.527658 3.322936 3.203947 4.608564 4.979010 2.499188 3.063048 4.157478 5.132140 0.000000 6.203554 10.627378 3.918906 5.152488 4.525347 3.914031 4.271607 5.033558 3.486504 4.696458 2.143976 5.338155 6.342139 1.095655 6.829554 7.376960 2.157196 8.151838 8.620779 4.703407 8.942946 3.725518 3.854097 4.733052 5.567196 2.425293 2.503478 5.636382 6.293721 1.752444 0.000000 4.913555 4.867649 3.832449 2.338336 4.665826 5.846084 6.270974 2.692448 4.094458 3.009369 5.353470 3.594127 2.138500 6.511560 3.370020 1.082105 7.169929 3.857924 2.137443 5.007407 3.368038 6.638450 4.527373 3.665899 2.660980 5.273080 5.817826 4.257598 3.285553 6.371510 7.345951 0.000000 4.782663 8.771972 3.267475 5.150621 5.553474 5.233023 6.389061 4.663809 2.899833 4.365137 2.889585 5.572613 5.326521 2.187936 5.400254 6.366729 1.094143 6.448471 7.287476 6.229367 7.302795 5.772255 2.339248 4.888361 4.694155 3.892181 3.224422 5.640952 6.576281 2.512547 3.079073 6.660632 0.000000 6.414766 10.217943 4.339194 5.760467 6.197088 5.857366 6.460878 5.653142 3.489847 4.772611 2.819354 6.526224 6.556072 2.182768 6.888827 7.457302 1.095868 7.988110 8.489144 6.538319 8.707851 6.019183 3.091348 4.912094 5.222685 3.795680 2.605572 6.794422 7.485582 3.080455 2.543344 7.527631 1.769205 0.000000 5.887221 10.377831 4.452921 6.319312 6.066239 5.393466 6.446731 5.849180 4.159288 5.649574 3.515473 6.434406 6.735040 2.176084 6.795858 7.867273 1.094435 7.923858 8.871410 6.641499 8.875966 5.658375 3.888757 5.989076 6.179665 4.322744 3.788704 6.439178 7.493018 2.519030 2.470910 8.111276 1.762255 1.768380 0.000000 2.789564 2.861208 5.042299 5.845819 6.610555 7.053449 8.770335 4.747501 6.072357 6.251071 7.402221 5.268938 3.419196 7.642788 2.153062 3.857340 7.709089 1.081523 3.402838 7.752372 2.153641 8.332751 5.936161 7.326357 5.884946 7.737668 8.173284 4.776939 5.485691 7.064871 8.676503 4.939431 6.794056 8.436451 8.203122 0.000000 5.627507 2.880107 5.671439 4.733116 6.804071 7.890754 8.613664 4.687306 6.065992 5.176981 7.494166 5.503211 3.420415 8.501138 3.864759 2.153886 8.889321 3.403859 1.082407 7.330099 2.154549 8.849426 6.174424 5.901904 4.486108 7.583129 7.939333 5.815374 5.125621 8.293055 9.446554 2.468627 8.161154 9.263567 9.773836 4.298928 0.000000 6.240207 8.924624 4.143283 2.839911 2.131843 3.236636 2.154332 3.431531 4.359057 3.869848 4.278660 2.846703 4.696792 5.249897 5.836738 5.065951 6.650466 7.023938 6.387953 1.078070 7.241094 3.160366 5.440622 3.787385 4.772016 3.323860 4.879233 3.813982 2.717794 5.044742 5.453248 4.540433 6.814111 7.079134 7.390329 7.917469 6.896164 0.000000 6.477034 11.091123 4.902605 5.547255 3.136229 2.101244 2.155734 5.266368 5.314470 6.031661 4.403896 4.478796 6.678251 4.038727 7.185772 7.735652 5.440358 8.555215 9.027074 3.144856 9.370860 1.079397 6.171161 6.123398 7.071984 3.701736 5.185715 4.630985 5.164151 3.509996 3.663542 7.670621 6.005909 6.119491 5.568300 9.082758 9.860580 4.174025 0.000000 C15H17Cl2N3O2 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4360670 0.1384849 0.1320072 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= 602 RedAO= T EigKep= 2.40D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.48D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27190147865 -1817.27190148 1 1.811339802578e+03 -8.615533196208e+03 2.817290683368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.56D+02 6.28D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.33D+01 7.05D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.19D-01 4.53D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.02D-03 3.02D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.51D-06 2.69D-04. 107 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.39D-08 1.26D-05. 44 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.02D-11 3.99D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.36D-14 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 739 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.318 -0.318 237.950 -11.003 -35.404 284.749 389.623 -2.094 266.835 -9.967 -50.192 333.730 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103915.800S Sat Sep 18 21:54:20 2021 -1.03090338e+00 9.43895612e-02 1.76428602e+00 3.68317722e+02 -3.18250233e-01 2.37950484e+02 -1.10026746e+01 -3.54036404e+01 2.84748736e+02 -12.1341 -0.0016 -0.0014 0.0006 3.7485 9.8103 26.3998 37.7177 45.0151 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 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2310 37.6890 44.6271 53.3138 66.2623 78.6547 84.3207 98.6928 138.0502 150.1066 168.5327 169.7441 178.7505 207.3879 243.8462 267.1758 280.5680 303.5655 342.7208 353.6625 363.6326 387.4039 401.0053 431.0519 463.3986 486.3479 513.5889 531.9600 577.3856 640.0928 670.7490 678.0936 690.9212 715.5040 733.1362 746.8173 770.5604 794.4293 816.5345 841.7964 852.4994 866.3167 873.9468 888.0058 892.8632 899.3527 927.4988 951.1697 961.5211 986.9484 994.6633 1008.7413 1024.1718 1033.1119 1058.8091 1065.1478 1077.2186 1084.9290 1116.9644 1133.4076 1141.9860 1155.1935 1166.3273 1189.7333 1208.2735 1220.9887 1230.7811 1246.9012 1264.8618 1288.0418 1290.8703 1295.4297 1307.0643 1325.9447 1339.9903 1357.9394 1374.4100 1382.5710 1388.4616 1398.9735 1407.0426 1411.0293 1421.9945 1454.5145 1471.7233 1480.5157 1481.1506 1491.8415 1492.9621 1497.7349 1512.3752 1532.2518 1591.9662 1618.8336 3010.9303 3012.7576 3023.4224 3034.6932 3055.8650 3059.6443 3074.9416 3079.2720 3083.4472 3098.5659 3123.6679 3169.5525 3199.5993 3211.7480 3212.9377 3247.5112 3266.6684 6.3360 4.6620 6.2257 4.7820 4.7967 3.8347 4.7145 4.3191 2.2598 5.8772 4.6980 6.2706 4.8269 11.4662 1.8541 8.6532 2.5418 5.0518 3.0587 5.0722 4.0914 1.8659 8.9994 2.5969 3.5721 3.4105 5.2310 5.5946 4.2575 4.1583 4.5607 4.6131 3.7037 5.2475 2.1842 4.4763 2.3531 6.2830 6.3279 1.4851 1.7511 2.4365 1.4978 1.4484 2.3339 1.4255 1.6149 6.9101 3.4464 1.7992 2.6226 3.0504 4.8940 2.3016 2.0905 3.3298 3.3684 2.2985 2.9102 1.7525 2.0037 2.1631 1.5987 3.5518 2.0488 2.0741 2.5510 1.2501 1.2920 1.5733 2.2890 1.2582 6.1610 1.5436 2.0458 1.2703 1.4116 1.5104 1.7469 1.8549 2.6493 1.2552 1.4799 1.3461 1.0963 2.3608 1.0525 1.0518 2.4106 1.0737 1.0925 3.7915 7.5498 6.3485 1.0602 1.0418 1.0656 1.0678 1.0949 1.0950 1.0975 1.0952 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0.000001141 0.000018259 0.000009902 -0.000006536 0.000001131 0.000021946 0.000005824 -0.000009932 0.000000671 0.000004236 0.000003880 -0.000013014 0.000018359 -0.000001769 -0.000016655 0.000006413 -0.000001492 -0.000008435 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 18-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RS CONF117 octanol 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 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 624 A 602 A 602 962 624 89 89 2169.6849329690 39 39 39 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 -0.0490269206 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384956 0.000000 3.027056 6.769934 0.000000 4.591393 6.711358 2.262004 0.000000 4.486087 8.218342 2.869280 2.860650 0.000000 4.567688 9.012701 3.230782 3.955675 1.360444 0.000000 6.534726 10.300999 4.463656 4.185382 2.190449 2.258178 0.000000 3.207130 6.102045 1.415108 1.413876 2.484578 3.369772 4.360434 0.000000 4.338599 7.474265 1.452737 2.327994 3.665945 4.058341 4.698494 2.348107 0.000000 5.024237 7.091778 2.333179 1.437800 3.865955 4.687852 4.866349 2.286519 1.531413 0.000000 5.321543 8.958505 2.438704 3.222228 3.680700 3.743911 4.006449 3.388280 1.523863 2.564013 0.000000 3.475701 6.785984 2.437302 2.378982 1.450706 2.454894 3.603956 1.539949 3.540929 3.570634 4.125983 0.000000 2.778284 4.562540 2.438188 2.440473 3.823528 4.672949 5.831691 1.540493 3.340658 3.111309 4.664406 2.521057 0.000000 5.251833 9.584142 2.961849 4.446382 4.150159 3.693209 4.425095 4.196310 2.570268 3.939152 1.534202 4.697026 5.396873 0.000000 1.765315 4.013226 3.016944 3.757318 4.577987 5.143280 6.699770 2.595964 4.123718 4.272675 5.422487 3.256350 1.401309 5.829235 0.000000 4.046994 4.016171 3.584353 2.752034 4.733127 5.780386 6.586801 2.533422 4.119101 3.381731 5.493395 3.464215 1.398279 6.457275 2.389032 0.000000 5.509017 9.692142 3.662222 5.383410 5.492419 5.039726 5.953461 5.043625 3.151857 4.609926 2.573540 5.791312 5.951833 1.531382 6.167545 6.995810 0.000000 2.684113 2.719704 4.348352 4.870699 5.895743 6.496726 8.034738 3.876912 5.319290 5.322167 6.700808 4.512991 2.442475 7.123206 1.393034 2.775829 7.314011 0.000000 4.545333 2.730454 4.765030 4.134010 6.018045 7.017978 7.938323 3.835112 5.315400 4.627223 6.758319 4.667279 2.442942 7.651796 2.782359 1.390539 8.033515 2.422030 0.000000 5.765042 9.094162 3.735109 3.071110 1.345949 2.210715 1.325378 3.294812 4.103001 4.009363 3.841282 2.521908 4.695235 4.550006 5.666510 5.345651 6.006182 6.949403 6.685824 0.000000 3.986110 1.761790 5.051537 4.999746 6.493189 7.305445 8.562401 4.340302 5.804281 5.447274 7.263416 5.077214 2.800789 7.921378 2.393555 2.388243 8.153633 1.388649 1.388541 7.370190 0.000000 5.854941 10.191399 4.144096 4.553413 2.095174 1.320662 1.362815 4.320398 4.617246 5.169449 3.903169 3.491186 5.749176 3.864121 6.364171 6.741540 5.340654 7.729921 8.046619 2.102832 8.461032 0.000000 4.412462 7.336171 2.061042 3.194599 4.665286 4.948206 5.743917 3.082251 1.091746 2.174337 2.171641 4.399284 3.685067 2.856941 4.231737 4.417633 2.864701 5.274934 5.427224 5.185317 5.777821 5.561356 0.000000 6.063337 8.028734 3.231119 2.052025 4.258437 5.080809 4.776872 3.190307 2.206849 1.089382 2.657652 4.250167 4.126022 4.178294 5.340380 4.249018 4.933080 6.378651 5.483868 4.056252 6.418396 5.298142 2.848173 0.000000 5.129941 6.412193 2.891381 2.085156 4.760659 5.615476 5.926572 2.756945 2.189664 1.094682 3.449265 4.202291 3.026103 4.725198 4.120938 2.986280 5.127141 4.941007 4.030186 4.995205 4.882450 6.203043 2.356354 1.787786 0.000000 5.608597 9.230340 2.716030 2.964190 2.980929 3.151269 2.977305 3.299662 2.137526 2.710470 1.094983 3.707896 4.755466 2.164990 5.650976 5.534527 3.505312 6.977800 6.881583 2.872623 7.490504 3.095566 3.056755 2.625833 3.762441 0.000000 6.264868 9.539908 3.366660 3.798997 4.640025 4.762950 4.684042 4.232995 2.127090 2.829348 1.097504 5.090183 5.415507 2.166983 6.239361 6.070525 2.804787 7.443706 7.299947 4.590713 7.891922 4.754593 2.472304 2.587186 3.586022 1.763007 0.000000 2.787702 6.633440 2.754606 3.328501 2.060680 2.541463 4.216208 2.173380 4.094764 4.387243 4.693154 1.086843 2.740338 4.962000 2.980562 3.871500 5.935909 4.201314 4.882835 3.329697 4.997902 3.781353 4.806815 5.168814 4.928850 4.402734 5.730487 0.000000 4.165002 6.618684 3.354398 2.597992 2.079552 3.263626 3.974400 2.147626 4.316490 3.987547 4.963116 1.090433 2.746891 5.691693 3.604784 3.295783 6.808035 4.661156 4.423433 2.745615 4.984195 4.131663 5.184687 4.578013 4.515440 4.447277 5.840090 1.772373 0.000000 4.493160 9.194512 2.622319 4.374571 3.562945 2.909152 4.139035 3.824063 2.807820 4.185261 2.153947 4.077412 5.000549 1.093844 5.285757 6.199478 2.161899 6.611680 7.371723 4.219606 7.527658 3.322936 3.203947 4.608564 4.979010 2.499188 3.063048 4.157478 5.132140 0.000000 6.203554 10.627378 3.918906 5.152488 4.525347 3.914031 4.271607 5.033558 3.486504 4.696458 2.143976 5.338155 6.342139 1.095655 6.829554 7.376960 2.157196 8.151838 8.620779 4.703407 8.942946 3.725518 3.854097 4.733052 5.567196 2.425293 2.503478 5.636382 6.293721 1.752444 0.000000 4.913555 4.867649 3.832449 2.338336 4.665826 5.846084 6.270974 2.692448 4.094458 3.009369 5.353470 3.594127 2.138500 6.511560 3.370020 1.082105 7.169929 3.857924 2.137443 5.007407 3.368038 6.638450 4.527373 3.665899 2.660980 5.273080 5.817826 4.257598 3.285553 6.371510 7.345951 0.000000 4.782663 8.771972 3.267475 5.150621 5.553474 5.233023 6.389061 4.663809 2.899833 4.365137 2.889585 5.572613 5.326521 2.187936 5.400254 6.366729 1.094143 6.448471 7.287476 6.229367 7.302795 5.772255 2.339248 4.888361 4.694155 3.892181 3.224422 5.640952 6.576281 2.512547 3.079073 6.660632 0.000000 6.414766 10.217943 4.339194 5.760467 6.197088 5.857366 6.460878 5.653142 3.489847 4.772611 2.819354 6.526224 6.556072 2.182768 6.888827 7.457302 1.095868 7.988110 8.489144 6.538319 8.707851 6.019183 3.091348 4.912094 5.222685 3.795680 2.605572 6.794422 7.485582 3.080455 2.543344 7.527631 1.769205 0.000000 5.887221 10.377831 4.452921 6.319312 6.066239 5.393466 6.446731 5.849180 4.159288 5.649574 3.515473 6.434406 6.735040 2.176084 6.795858 7.867273 1.094435 7.923858 8.871410 6.641499 8.875966 5.658375 3.888757 5.989076 6.179665 4.322744 3.788704 6.439178 7.493018 2.519030 2.470910 8.111276 1.762255 1.768380 0.000000 2.789564 2.861208 5.042299 5.845819 6.610555 7.053449 8.770335 4.747501 6.072357 6.251071 7.402221 5.268938 3.419196 7.642788 2.153062 3.857340 7.709089 1.081523 3.402838 7.752372 2.153641 8.332751 5.936161 7.326357 5.884946 7.737668 8.173284 4.776939 5.485691 7.064871 8.676503 4.939431 6.794056 8.436451 8.203122 0.000000 5.627507 2.880107 5.671439 4.733116 6.804071 7.890754 8.613664 4.687306 6.065992 5.176981 7.494166 5.503211 3.420415 8.501138 3.864759 2.153886 8.889321 3.403859 1.082407 7.330099 2.154549 8.849426 6.174424 5.901904 4.486108 7.583129 7.939333 5.815374 5.125621 8.293055 9.446554 2.468627 8.161154 9.263567 9.773836 4.298928 0.000000 6.240207 8.924624 4.143283 2.839911 2.131843 3.236636 2.154332 3.431531 4.359057 3.869848 4.278660 2.846703 4.696792 5.249897 5.836738 5.065951 6.650466 7.023938 6.387953 1.078070 7.241094 3.160366 5.440622 3.787385 4.772016 3.323860 4.879233 3.813982 2.717794 5.044742 5.453248 4.540433 6.814111 7.079134 7.390329 7.917469 6.896164 0.000000 6.477034 11.091123 4.902605 5.547255 3.136229 2.101244 2.155734 5.266368 5.314470 6.031661 4.403896 4.478796 6.678251 4.038727 7.185772 7.735652 5.440358 8.555215 9.027074 3.144856 9.370860 1.079397 6.171161 6.123398 7.071984 3.701736 5.185715 4.630985 5.164151 3.509996 3.663542 7.670621 6.005909 6.119491 5.568300 9.082758 9.860580 4.174025 0.000000 C15H17Cl2N3O2 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4360670 0.1384849 0.1320072 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= 602 RedAO= T EigKep= 2.40D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.48D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27190147875 -1817.27190148 1 1.811339801566e+03 -8.615533195396e+03 2.817290683569e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT1268.300S Sat Sep 18 21:55:22 2021 GINC-CIBELES2-308 PAULAPLA 18-Sep-2021 0 Wavefunction propiconazole_RS CONF117 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2719015 RMSD=6.831e-09 Dipole=1.0354379,-0.2696825,1.7434211 Quadrupole=-11.1909616,3.1442755,8.0466861,10.6851824,0.0275026,-1.6432331 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9385215838 -0.8494020532 -2.2935507677 0 5.7724714611 -0.436384634 0.0431339124 0 -0.9924491001 -0.6966672527 0.0326247654 0 -0.615008631 0.7716232882 1.7114104691 0 -2.0879775793 1.9088431237 -0.4612406304 0 -2.91724635 1.4437336489 -1.4342748149 0 -4.0985083586 2.5060823093 0.1705317798 0 -0.2540421679 0.4592900016 0.3805471755 0 -1.556563805 -1.3016034068 1.2268905391 0 -0.9319849188 -0.4746979493 2.3544337572 0 -3.0781367803 -1.2355731499 1.1757638068 0 -0.6592951892 1.6593352876 -0.4952974659 0 1.2606686305 0.2081148741 0.2553194616 0 -3.6994658507 -1.8948227351 -0.0624266475 0 1.8658745973 -0.3617619565 -0.8727904318 0 2.1009101541 0.591475915 1.3051829719 0 -3.4522626283 -3.4029331256 -0.1605325538 0 3.2422445814 -0.5636977031 -0.9460738038 0 3.4779518241 0.4030625909 1.2621037137 0 -2.811537096 2.5338675602 0.4860627802 0 4.0316316228 -0.1797869983 0.1299501998 0 -4.107906389 1.8285050527 -1.011866641 0 -1.207698378 -2.3354476306 1.2638678022 0 -1.6192730753 -0.2617352511 3.1723789692 0 -0.0208900689 -0.9390579944 2.7450787602 0 -3.3784662456 -0.1837111486 1.2245216775 0 -3.4576163863 -1.7209946505 2.0839905201 0 -0.3779756224 1.4864665574 -1.5307695312 0 -0.1355118108 2.5424387646 -0.1281153547 0 -3.3165245595 -1.3983811954 -0.9587506999 0 -4.7784875098 -1.7056655427 -0.0426181121 0 1.6589601199 1.0463409393 2.1819544727 0 -2.389630709 -3.6335386128 -0.2821196237 0 -3.807029577 -3.9233775294 0.7362425054 0 -3.9774405758 -3.8283574399 -1.021341041 0 3.6840565477 -1.0098271759 -1.8266776396 0 4.102183172 0.7043624069 2.0934633577 0 -2.3665731001 2.9794300622 1.3611152073 0 -5.00697089 1.6163425757 -1.5702290619 Gaussian 16 18-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 propiconazole_RS CONF117 octanol 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 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 624 A 602 A 602 962 624 89 89 2169.6849329690 39 39 39 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 -0.0490269206 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384956 0.000000 3.027056 6.769934 0.000000 4.591393 6.711358 2.262004 0.000000 4.486087 8.218342 2.869280 2.860650 0.000000 4.567688 9.012701 3.230782 3.955675 1.360444 0.000000 6.534726 10.300999 4.463656 4.185382 2.190449 2.258178 0.000000 3.207130 6.102045 1.415108 1.413876 2.484578 3.369772 4.360434 0.000000 4.338599 7.474265 1.452737 2.327994 3.665945 4.058341 4.698494 2.348107 0.000000 5.024237 7.091778 2.333179 1.437800 3.865955 4.687852 4.866349 2.286519 1.531413 0.000000 5.321543 8.958505 2.438704 3.222228 3.680700 3.743911 4.006449 3.388280 1.523863 2.564013 0.000000 3.475701 6.785984 2.437302 2.378982 1.450706 2.454894 3.603956 1.539949 3.540929 3.570634 4.125983 0.000000 2.778284 4.562540 2.438188 2.440473 3.823528 4.672949 5.831691 1.540493 3.340658 3.111309 4.664406 2.521057 0.000000 5.251833 9.584142 2.961849 4.446382 4.150159 3.693209 4.425095 4.196310 2.570268 3.939152 1.534202 4.697026 5.396873 0.000000 1.765315 4.013226 3.016944 3.757318 4.577987 5.143280 6.699770 2.595964 4.123718 4.272675 5.422487 3.256350 1.401309 5.829235 0.000000 4.046994 4.016171 3.584353 2.752034 4.733127 5.780386 6.586801 2.533422 4.119101 3.381731 5.493395 3.464215 1.398279 6.457275 2.389032 0.000000 5.509017 9.692142 3.662222 5.383410 5.492419 5.039726 5.953461 5.043625 3.151857 4.609926 2.573540 5.791312 5.951833 1.531382 6.167545 6.995810 0.000000 2.684113 2.719704 4.348352 4.870699 5.895743 6.496726 8.034738 3.876912 5.319290 5.322167 6.700808 4.512991 2.442475 7.123206 1.393034 2.775829 7.314011 0.000000 4.545333 2.730454 4.765030 4.134010 6.018045 7.017978 7.938323 3.835112 5.315400 4.627223 6.758319 4.667279 2.442942 7.651796 2.782359 1.390539 8.033515 2.422030 0.000000 5.765042 9.094162 3.735109 3.071110 1.345949 2.210715 1.325378 3.294812 4.103001 4.009363 3.841282 2.521908 4.695235 4.550006 5.666510 5.345651 6.006182 6.949403 6.685824 0.000000 3.986110 1.761790 5.051537 4.999746 6.493189 7.305445 8.562401 4.340302 5.804281 5.447274 7.263416 5.077214 2.800789 7.921378 2.393555 2.388243 8.153633 1.388649 1.388541 7.370190 0.000000 5.854941 10.191399 4.144096 4.553413 2.095174 1.320662 1.362815 4.320398 4.617246 5.169449 3.903169 3.491186 5.749176 3.864121 6.364171 6.741540 5.340654 7.729921 8.046619 2.102832 8.461032 0.000000 4.412462 7.336171 2.061042 3.194599 4.665286 4.948206 5.743917 3.082251 1.091746 2.174337 2.171641 4.399284 3.685067 2.856941 4.231737 4.417633 2.864701 5.274934 5.427224 5.185317 5.777821 5.561356 0.000000 6.063337 8.028734 3.231119 2.052025 4.258437 5.080809 4.776872 3.190307 2.206849 1.089382 2.657652 4.250167 4.126022 4.178294 5.340380 4.249018 4.933080 6.378651 5.483868 4.056252 6.418396 5.298142 2.848173 0.000000 5.129941 6.412193 2.891381 2.085156 4.760659 5.615476 5.926572 2.756945 2.189664 1.094682 3.449265 4.202291 3.026103 4.725198 4.120938 2.986280 5.127141 4.941007 4.030186 4.995205 4.882450 6.203043 2.356354 1.787786 0.000000 5.608597 9.230340 2.716030 2.964190 2.980929 3.151269 2.977305 3.299662 2.137526 2.710470 1.094983 3.707896 4.755466 2.164990 5.650976 5.534527 3.505312 6.977800 6.881583 2.872623 7.490504 3.095566 3.056755 2.625833 3.762441 0.000000 6.264868 9.539908 3.366660 3.798997 4.640025 4.762950 4.684042 4.232995 2.127090 2.829348 1.097504 5.090183 5.415507 2.166983 6.239361 6.070525 2.804787 7.443706 7.299947 4.590713 7.891922 4.754593 2.472304 2.587186 3.586022 1.763007 0.000000 2.787702 6.633440 2.754606 3.328501 2.060680 2.541463 4.216208 2.173380 4.094764 4.387243 4.693154 1.086843 2.740338 4.962000 2.980562 3.871500 5.935909 4.201314 4.882835 3.329697 4.997902 3.781353 4.806815 5.168814 4.928850 4.402734 5.730487 0.000000 4.165002 6.618684 3.354398 2.597992 2.079552 3.263626 3.974400 2.147626 4.316490 3.987547 4.963116 1.090433 2.746891 5.691693 3.604784 3.295783 6.808035 4.661156 4.423433 2.745615 4.984195 4.131663 5.184687 4.578013 4.515440 4.447277 5.840090 1.772373 0.000000 4.493160 9.194512 2.622319 4.374571 3.562945 2.909152 4.139035 3.824063 2.807820 4.185261 2.153947 4.077412 5.000549 1.093844 5.285757 6.199478 2.161899 6.611680 7.371723 4.219606 7.527658 3.322936 3.203947 4.608564 4.979010 2.499188 3.063048 4.157478 5.132140 0.000000 6.203554 10.627378 3.918906 5.152488 4.525347 3.914031 4.271607 5.033558 3.486504 4.696458 2.143976 5.338155 6.342139 1.095655 6.829554 7.376960 2.157196 8.151838 8.620779 4.703407 8.942946 3.725518 3.854097 4.733052 5.567196 2.425293 2.503478 5.636382 6.293721 1.752444 0.000000 4.913555 4.867649 3.832449 2.338336 4.665826 5.846084 6.270974 2.692448 4.094458 3.009369 5.353470 3.594127 2.138500 6.511560 3.370020 1.082105 7.169929 3.857924 2.137443 5.007407 3.368038 6.638450 4.527373 3.665899 2.660980 5.273080 5.817826 4.257598 3.285553 6.371510 7.345951 0.000000 4.782663 8.771972 3.267475 5.150621 5.553474 5.233023 6.389061 4.663809 2.899833 4.365137 2.889585 5.572613 5.326521 2.187936 5.400254 6.366729 1.094143 6.448471 7.287476 6.229367 7.302795 5.772255 2.339248 4.888361 4.694155 3.892181 3.224422 5.640952 6.576281 2.512547 3.079073 6.660632 0.000000 6.414766 10.217943 4.339194 5.760467 6.197088 5.857366 6.460878 5.653142 3.489847 4.772611 2.819354 6.526224 6.556072 2.182768 6.888827 7.457302 1.095868 7.988110 8.489144 6.538319 8.707851 6.019183 3.091348 4.912094 5.222685 3.795680 2.605572 6.794422 7.485582 3.080455 2.543344 7.527631 1.769205 0.000000 5.887221 10.377831 4.452921 6.319312 6.066239 5.393466 6.446731 5.849180 4.159288 5.649574 3.515473 6.434406 6.735040 2.176084 6.795858 7.867273 1.094435 7.923858 8.871410 6.641499 8.875966 5.658375 3.888757 5.989076 6.179665 4.322744 3.788704 6.439178 7.493018 2.519030 2.470910 8.111276 1.762255 1.768380 0.000000 2.789564 2.861208 5.042299 5.845819 6.610555 7.053449 8.770335 4.747501 6.072357 6.251071 7.402221 5.268938 3.419196 7.642788 2.153062 3.857340 7.709089 1.081523 3.402838 7.752372 2.153641 8.332751 5.936161 7.326357 5.884946 7.737668 8.173284 4.776939 5.485691 7.064871 8.676503 4.939431 6.794056 8.436451 8.203122 0.000000 5.627507 2.880107 5.671439 4.733116 6.804071 7.890754 8.613664 4.687306 6.065992 5.176981 7.494166 5.503211 3.420415 8.501138 3.864759 2.153886 8.889321 3.403859 1.082407 7.330099 2.154549 8.849426 6.174424 5.901904 4.486108 7.583129 7.939333 5.815374 5.125621 8.293055 9.446554 2.468627 8.161154 9.263567 9.773836 4.298928 0.000000 6.240207 8.924624 4.143283 2.839911 2.131843 3.236636 2.154332 3.431531 4.359057 3.869848 4.278660 2.846703 4.696792 5.249897 5.836738 5.065951 6.650466 7.023938 6.387953 1.078070 7.241094 3.160366 5.440622 3.787385 4.772016 3.323860 4.879233 3.813982 2.717794 5.044742 5.453248 4.540433 6.814111 7.079134 7.390329 7.917469 6.896164 0.000000 6.477034 11.091123 4.902605 5.547255 3.136229 2.101244 2.155734 5.266368 5.314470 6.031661 4.403896 4.478796 6.678251 4.038727 7.185772 7.735652 5.440358 8.555215 9.027074 3.144856 9.370860 1.079397 6.171161 6.123398 7.071984 3.701736 5.185715 4.630985 5.164151 3.509996 3.663542 7.670621 6.005909 6.119491 5.568300 9.082758 9.860580 4.174025 0.000000 C15H17Cl2N3O2 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4360670 0.1384849 0.1320072 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= 602 RedAO= T EigKep= 2.40D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.48D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27190147874 -1817.27190147861 0.000000000132 -1817.27190148 2 1.811339802078e+03 -8.615533196923e+03 2.817290684584e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 5.0027 247.83 0.0044 0.000 87 90 0.36075 87 91 -0.10377 88 90 -0.19599 89 90 0.18364 89 91 0.52317 -1817.08805393 2 Singlet-A 5.4365 228.06 0.0470 0.000 86 90 0.19881 87 90 0.10789 87 91 -0.13610 88 90 0.52597 89 90 0.37578 3 Singlet-A 5.4904 225.82 0.1378 0.000 86 90 -0.14637 87 90 -0.23791 87 91 -0.19139 88 90 -0.31920 88 91 0.13772 89 90 0.47771 89 91 -0.16627 4 Singlet-A 5.5787 222.25 0.0049 0.000 86 91 0.23894 87 91 0.18650 88 91 0.62771 5 Singlet-A 5.7748 214.70 0.0029 0.000 89 92 0.52486 89 93 0.44929 6 Singlet-A 5.8909 210.47 0.0020 0.000 85 90 0.30464 86 90 0.57332 87 90 -0.14651 88 90 -0.19469 7 Singlet-A 5.9473 208.47 0.4827 0.000 85 90 0.35501 86 90 -0.11700 87 90 0.39601 87 91 -0.21141 88 91 0.10233 89 91 -0.31078 8 Singlet-A 5.9966 206.76 0.0397 0.000 85 91 0.11235 86 91 0.50823 87 90 -0.13486 87 91 -0.37973 88 91 -0.12154 89 91 0.12847 9 Singlet-A 6.0162 206.08 0.1321 0.000 85 90 -0.11282 85 91 0.36534 86 91 0.28021 87 90 0.19454 87 91 0.31726 87 92 -0.11328 88 91 -0.18031 89 90 0.16208 89 91 -0.14563 10 Singlet-A 6.0513 204.89 0.0051 0.000 85 90 -0.11230 87 92 0.41815 87 93 0.38297 88 92 -0.26221 88 93 -0.20847 PT43368S Sat Sep 18 22:26:56 2021 GINC-CIBELES2-308 PAULAPLA 18-Sep-2021 0 Electronic spectrum propiconazole_RS CONF117 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2719015 RMSD=4.422e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9385215838 -0.8494020532 -2.2935507677 0 5.7724714611 -0.436384634 0.0431339124 0 -0.9924491001 -0.6966672527 0.0326247654 0 -0.615008631 0.7716232882 1.7114104691 0 -2.0879775793 1.9088431237 -0.4612406304 0 -2.91724635 1.4437336489 -1.4342748149 0 -4.0985083586 2.5060823093 0.1705317798 0 -0.2540421679 0.4592900016 0.3805471755 0 -1.556563805 -1.3016034068 1.2268905391 0 -0.9319849188 -0.4746979493 2.3544337572 0 -3.0781367803 -1.2355731499 1.1757638068 0 -0.6592951892 1.6593352876 -0.4952974659 0 1.2606686305 0.2081148741 0.2553194616 0 -3.6994658507 -1.8948227351 -0.0624266475 0 1.8658745973 -0.3617619565 -0.8727904318 0 2.1009101541 0.591475915 1.3051829719 0 -3.4522626283 -3.4029331256 -0.1605325538 0 3.2422445814 -0.5636977031 -0.9460738038 0 3.4779518241 0.4030625909 1.2621037137 0 -2.811537096 2.5338675602 0.4860627802 0 4.0316316228 -0.1797869983 0.1299501998 0 -4.107906389 1.8285050527 -1.011866641 0 -1.207698378 -2.3354476306 1.2638678022 0 -1.6192730753 -0.2617352511 3.1723789692 0 -0.0208900689 -0.9390579944 2.7450787602 0 -3.3784662456 -0.1837111486 1.2245216775 0 -3.4576163863 -1.7209946505 2.0839905201 0 -0.3779756224 1.4864665574 -1.5307695312 0 -0.1355118108 2.5424387646 -0.1281153547 0 -3.3165245595 -1.3983811954 -0.9587506999 0 -4.7784875098 -1.7056655427 -0.0426181121 0 1.6589601199 1.0463409393 2.1819544727 0 -2.389630709 -3.6335386128 -0.2821196237 0 -3.807029577 -3.9233775294 0.7362425054 0 -3.9774405758 -3.8283574399 -1.021341041 0 3.6840565477 -1.0098271759 -1.8266776396 0 4.102183172 0.7043624069 2.0934633577 0 -2.3665731001 2.9794300622 1.3611152073 0 -5.00697089 1.6163425757 -1.5702290619 Gaussian 16 18-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RS CONF117 octanol 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 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1159 A 1027 A 1027 1497 1159 89 89 2169.6849329690 39 39 39 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 -0.0490269206 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384956 0.000000 3.027056 6.769934 0.000000 4.591393 6.711358 2.262004 0.000000 4.486087 8.218342 2.869280 2.860650 0.000000 4.567688 9.012701 3.230782 3.955675 1.360444 0.000000 6.534726 10.300999 4.463656 4.185382 2.190449 2.258178 0.000000 3.207130 6.102045 1.415108 1.413876 2.484578 3.369772 4.360434 0.000000 4.338599 7.474265 1.452737 2.327994 3.665945 4.058341 4.698494 2.348107 0.000000 5.024237 7.091778 2.333179 1.437800 3.865955 4.687852 4.866349 2.286519 1.531413 0.000000 5.321543 8.958505 2.438704 3.222228 3.680700 3.743911 4.006449 3.388280 1.523863 2.564013 0.000000 3.475701 6.785984 2.437302 2.378982 1.450706 2.454894 3.603956 1.539949 3.540929 3.570634 4.125983 0.000000 2.778284 4.562540 2.438188 2.440473 3.823528 4.672949 5.831691 1.540493 3.340658 3.111309 4.664406 2.521057 0.000000 5.251833 9.584142 2.961849 4.446382 4.150159 3.693209 4.425095 4.196310 2.570268 3.939152 1.534202 4.697026 5.396873 0.000000 1.765315 4.013226 3.016944 3.757318 4.577987 5.143280 6.699770 2.595964 4.123718 4.272675 5.422487 3.256350 1.401309 5.829235 0.000000 4.046994 4.016171 3.584353 2.752034 4.733127 5.780386 6.586801 2.533422 4.119101 3.381731 5.493395 3.464215 1.398279 6.457275 2.389032 0.000000 5.509017 9.692142 3.662222 5.383410 5.492419 5.039726 5.953461 5.043625 3.151857 4.609926 2.573540 5.791312 5.951833 1.531382 6.167545 6.995810 0.000000 2.684113 2.719704 4.348352 4.870699 5.895743 6.496726 8.034738 3.876912 5.319290 5.322167 6.700808 4.512991 2.442475 7.123206 1.393034 2.775829 7.314011 0.000000 4.545333 2.730454 4.765030 4.134010 6.018045 7.017978 7.938323 3.835112 5.315400 4.627223 6.758319 4.667279 2.442942 7.651796 2.782359 1.390539 8.033515 2.422030 0.000000 5.765042 9.094162 3.735109 3.071110 1.345949 2.210715 1.325378 3.294812 4.103001 4.009363 3.841282 2.521908 4.695235 4.550006 5.666510 5.345651 6.006182 6.949403 6.685824 0.000000 3.986110 1.761790 5.051537 4.999746 6.493189 7.305445 8.562401 4.340302 5.804281 5.447274 7.263416 5.077214 2.800789 7.921378 2.393555 2.388243 8.153633 1.388649 1.388541 7.370190 0.000000 5.854941 10.191399 4.144096 4.553413 2.095174 1.320662 1.362815 4.320398 4.617246 5.169449 3.903169 3.491186 5.749176 3.864121 6.364171 6.741540 5.340654 7.729921 8.046619 2.102832 8.461032 0.000000 4.412462 7.336171 2.061042 3.194599 4.665286 4.948206 5.743917 3.082251 1.091746 2.174337 2.171641 4.399284 3.685067 2.856941 4.231737 4.417633 2.864701 5.274934 5.427224 5.185317 5.777821 5.561356 0.000000 6.063337 8.028734 3.231119 2.052025 4.258437 5.080809 4.776872 3.190307 2.206849 1.089382 2.657652 4.250167 4.126022 4.178294 5.340380 4.249018 4.933080 6.378651 5.483868 4.056252 6.418396 5.298142 2.848173 0.000000 5.129941 6.412193 2.891381 2.085156 4.760659 5.615476 5.926572 2.756945 2.189664 1.094682 3.449265 4.202291 3.026103 4.725198 4.120938 2.986280 5.127141 4.941007 4.030186 4.995205 4.882450 6.203043 2.356354 1.787786 0.000000 5.608597 9.230340 2.716030 2.964190 2.980929 3.151269 2.977305 3.299662 2.137526 2.710470 1.094983 3.707896 4.755466 2.164990 5.650976 5.534527 3.505312 6.977800 6.881583 2.872623 7.490504 3.095566 3.056755 2.625833 3.762441 0.000000 6.264868 9.539908 3.366660 3.798997 4.640025 4.762950 4.684042 4.232995 2.127090 2.829348 1.097504 5.090183 5.415507 2.166983 6.239361 6.070525 2.804787 7.443706 7.299947 4.590713 7.891922 4.754593 2.472304 2.587186 3.586022 1.763007 0.000000 2.787702 6.633440 2.754606 3.328501 2.060680 2.541463 4.216208 2.173380 4.094764 4.387243 4.693154 1.086843 2.740338 4.962000 2.980562 3.871500 5.935909 4.201314 4.882835 3.329697 4.997902 3.781353 4.806815 5.168814 4.928850 4.402734 5.730487 0.000000 4.165002 6.618684 3.354398 2.597992 2.079552 3.263626 3.974400 2.147626 4.316490 3.987547 4.963116 1.090433 2.746891 5.691693 3.604784 3.295783 6.808035 4.661156 4.423433 2.745615 4.984195 4.131663 5.184687 4.578013 4.515440 4.447277 5.840090 1.772373 0.000000 4.493160 9.194512 2.622319 4.374571 3.562945 2.909152 4.139035 3.824063 2.807820 4.185261 2.153947 4.077412 5.000549 1.093844 5.285757 6.199478 2.161899 6.611680 7.371723 4.219606 7.527658 3.322936 3.203947 4.608564 4.979010 2.499188 3.063048 4.157478 5.132140 0.000000 6.203554 10.627378 3.918906 5.152488 4.525347 3.914031 4.271607 5.033558 3.486504 4.696458 2.143976 5.338155 6.342139 1.095655 6.829554 7.376960 2.157196 8.151838 8.620779 4.703407 8.942946 3.725518 3.854097 4.733052 5.567196 2.425293 2.503478 5.636382 6.293721 1.752444 0.000000 4.913555 4.867649 3.832449 2.338336 4.665826 5.846084 6.270974 2.692448 4.094458 3.009369 5.353470 3.594127 2.138500 6.511560 3.370020 1.082105 7.169929 3.857924 2.137443 5.007407 3.368038 6.638450 4.527373 3.665899 2.660980 5.273080 5.817826 4.257598 3.285553 6.371510 7.345951 0.000000 4.782663 8.771972 3.267475 5.150621 5.553474 5.233023 6.389061 4.663809 2.899833 4.365137 2.889585 5.572613 5.326521 2.187936 5.400254 6.366729 1.094143 6.448471 7.287476 6.229367 7.302795 5.772255 2.339248 4.888361 4.694155 3.892181 3.224422 5.640952 6.576281 2.512547 3.079073 6.660632 0.000000 6.414766 10.217943 4.339194 5.760467 6.197088 5.857366 6.460878 5.653142 3.489847 4.772611 2.819354 6.526224 6.556072 2.182768 6.888827 7.457302 1.095868 7.988110 8.489144 6.538319 8.707851 6.019183 3.091348 4.912094 5.222685 3.795680 2.605572 6.794422 7.485582 3.080455 2.543344 7.527631 1.769205 0.000000 5.887221 10.377831 4.452921 6.319312 6.066239 5.393466 6.446731 5.849180 4.159288 5.649574 3.515473 6.434406 6.735040 2.176084 6.795858 7.867273 1.094435 7.923858 8.871410 6.641499 8.875966 5.658375 3.888757 5.989076 6.179665 4.322744 3.788704 6.439178 7.493018 2.519030 2.470910 8.111276 1.762255 1.768380 0.000000 2.789564 2.861208 5.042299 5.845819 6.610555 7.053449 8.770335 4.747501 6.072357 6.251071 7.402221 5.268938 3.419196 7.642788 2.153062 3.857340 7.709089 1.081523 3.402838 7.752372 2.153641 8.332751 5.936161 7.326357 5.884946 7.737668 8.173284 4.776939 5.485691 7.064871 8.676503 4.939431 6.794056 8.436451 8.203122 0.000000 5.627507 2.880107 5.671439 4.733116 6.804071 7.890754 8.613664 4.687306 6.065992 5.176981 7.494166 5.503211 3.420415 8.501138 3.864759 2.153886 8.889321 3.403859 1.082407 7.330099 2.154549 8.849426 6.174424 5.901904 4.486108 7.583129 7.939333 5.815374 5.125621 8.293055 9.446554 2.468627 8.161154 9.263567 9.773836 4.298928 0.000000 6.240207 8.924624 4.143283 2.839911 2.131843 3.236636 2.154332 3.431531 4.359057 3.869848 4.278660 2.846703 4.696792 5.249897 5.836738 5.065951 6.650466 7.023938 6.387953 1.078070 7.241094 3.160366 5.440622 3.787385 4.772016 3.323860 4.879233 3.813982 2.717794 5.044742 5.453248 4.540433 6.814111 7.079134 7.390329 7.917469 6.896164 0.000000 6.477034 11.091123 4.902605 5.547255 3.136229 2.101244 2.155734 5.266368 5.314470 6.031661 4.403896 4.478796 6.678251 4.038727 7.185772 7.735652 5.440358 8.555215 9.027074 3.144856 9.370860 1.079397 6.171161 6.123398 7.071984 3.701736 5.185715 4.630985 5.164151 3.509996 3.663542 7.670621 6.005909 6.119491 5.568300 9.082758 9.860580 4.174025 0.000000 C15H17Cl2N3O2 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 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4360670 0.1384849 0.1320072 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= 1027 RedAO= T EigKep= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.88D-07 NBFU= 1024 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= 1136 1136 1136 1136 1136 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27641317687 -1817.34223045665 -0.065817279780 -1817.34214709955 0.000083357100 -1817.34269423359 -0.000547134042 -1817.34272983544 -0.000035601855 -1817.34273410406 -0.000004268620 -1817.34273458467 -0.000000480606 -1817.34273461987 -0.000000035203 -1817.34273462521 -0.000000005336 -1817.34273462552 -0.000000000308 -1817.34273462539 0.000000000123 -1817.34273462540 -0.000000000006 -1817.34273463 12 1.811022038573e+03 -8.615642119692e+03 2.817646537711e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT41721.800S Sat Sep 18 22:57:10 2021 GINC-CIBELES2-308 PAULAPLA 18-Sep-2021 0 Single Point propiconazole_RS CONF117 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3427346 RMSD=6.107e-09 Dipole=1.0077771,-0.2462052,1.7072654 Quadrupole=-11.2301687,3.3189133,7.9112554,10.5185021,0.0458553,-1.5375469 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9385215838 -0.8494020532 -2.2935507677 0 5.7724714611 -0.436384634 0.0431339124 0 -0.9924491001 -0.6966672527 0.0326247654 0 -0.615008631 0.7716232882 1.7114104691 0 -2.0879775793 1.9088431237 -0.4612406304 0 -2.91724635 1.4437336489 -1.4342748149 0 -4.0985083586 2.5060823093 0.1705317798 0 -0.2540421679 0.4592900016 0.3805471755 0 -1.556563805 -1.3016034068 1.2268905391 0 -0.9319849188 -0.4746979493 2.3544337572 0 -3.0781367803 -1.2355731499 1.1757638068 0 -0.6592951892 1.6593352876 -0.4952974659 0 1.2606686305 0.2081148741 0.2553194616 0 -3.6994658507 -1.8948227351 -0.0624266475 0 1.8658745973 -0.3617619565 -0.8727904318 0 2.1009101541 0.591475915 1.3051829719 0 -3.4522626283 -3.4029331256 -0.1605325538 0 3.2422445814 -0.5636977031 -0.9460738038 0 3.4779518241 0.4030625909 1.2621037137 0 -2.811537096 2.5338675602 0.4860627802 0 4.0316316228 -0.1797869983 0.1299501998 0 -4.107906389 1.8285050527 -1.011866641 0 -1.207698378 -2.3354476306 1.2638678022 0 -1.6192730753 -0.2617352511 3.1723789692 0 -0.0208900689 -0.9390579944 2.7450787602 0 -3.3784662456 -0.1837111486 1.2245216775 0 -3.4576163863 -1.7209946505 2.0839905201 0 -0.3779756224 1.4864665574 -1.5307695312 0 -0.1355118108 2.5424387646 -0.1281153547 0 -3.3165245595 -1.3983811954 -0.9587506999 0 -4.7784875098 -1.7056655427 -0.0426181121 0 1.6589601199 1.0463409393 2.1819544727 0 -2.389630709 -3.6335386128 -0.2821196237 0 -3.807029577 -3.9233775294 0.7362425054 0 -3.9774405758 -3.8283574399 -1.021341041 0 3.6840565477 -1.0098271759 -1.8266776396 0 4.102183172 0.7043624069 2.0934633577 0 -2.3665731001 2.9794300622 1.3611152073 0 -5.00697089 1.6163425757 -1.5702290619