Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF11 octanol EM64L-G16RevC.01 10-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-2639469/Gau-16345.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2639469/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF11/ #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_RR CONF11 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 1.7288 1.395 1.427 1.3959 1.4176 1.3348 1.4389 1.3365 1.3076 1.3107 1.3483 1.5337 1.5291 1.5309 1.5157 1.0956 1.0973 1.0888 1.5248 1.0937 1.0952 1.0876 1.0904 1.3927 1.3918 1.5207 1.0946 1.0942 1.3868 1.3841 1.0811 1.0916 1.0918 1.0908 1.3834 1.0812 1.3828 1.0811 1.0787 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 109.4208 105.9848 121.194 109.8529 128.7564 102.6727 102.6272 105.8782 108.0479 112.4241 108.4708 110.5785 111.2165 103.1513 111.4754 107.5656 114.2769 110.5296 109.5205 103.3404 111.152 108.5419 111.7061 113.6032 108.4131 111.9999 108.9765 109.5618 109.2845 110.1135 106.7572 112.0334 107.8137 109.4674 110.4159 109.0262 107.9952 123.4372 119.3209 117.1161 112.4834 110.1633 109.3441 109.0788 109.4913 106.0756 121.8551 116.2615 121.8725 122.3035 119.5824 118.1136 111.4189 111.3708 111.3165 107.5408 107.4935 107.4922 119.0055 120.2914 120.7014 118.7425 120.172 121.0849 109.9953 123.204 126.7968 119.1985 119.8468 120.954 114.8487 121.7709 123.3791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22.9504 138.9982 -97.8938 -2.4124 120.6562 -119.2661 -35.3361 -151.0966 86.6975 32.849 -87.1054 153.751 175.821 0.4941 -94.9165 26.7726 144.0149 79.4442 -158.8667 -41.6245 -0.6097 -179.9377 -175.4824 5.1896 -0.2331 179.3579 0.4286 179.7264 -0.1174 -179.7009 172.1296 51.9454 -66.5473 -73.5259 166.2899 47.7972 48.2904 -71.8938 169.6135 -46.8397 137.3589 -164.944 19.2546 74.4739 -101.3275 -18.3931 101.181 -135.7978 -139.5791 -20.005 103.0162 96.3431 -144.0828 -21.0615 176.1998 55.1623 -61.3091 -67.3347 171.6278 55.1564 57.2813 -63.7562 179.7724 -178.9899 59.0838 -57.1186 -58.1306 179.9431 63.7407 58.8334 -63.093 -179.2953 1.9425 -176.8124 177.8299 -0.925 176.8532 -2.8957 0.7892 -178.9598 -61.4193 58.6567 178.6016 61.1202 -178.8038 -58.8589 176.793 -63.131 56.8139 -178.2673 1.2602 0.5534 -179.9191 -0.2807 179.991 179.4718 -0.2566 179.6866 -0.0059 0.1611 -179.5314 -179.818 -0.1275 -0.0923 179.5983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2196.5824198108 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= 1.95D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.10D-07 NBFU= 599 Berny optimization. local minimum Step number 41 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00219 0.00289 0.00378 0.00449 0.00505 0.00578 0.01339 0.01521 0.01650 0.02179 0.02253 0.02282 0.02299 0.02309 0.02315 0.02413 0.02586 0.02650 0.03550 0.03613 0.03689 0.04004 0.04603 0.04733 0.04820 0.04895 0.04990 0.05232 0.05523 0.05589 0.05596 0.05837 0.06512 0.06743 0.07967 0.08242 0.08354 0.09264 0.09537 0.10915 0.11174 0.11374 0.12009 0.12167 0.12558 0.14604 0.15174 0.15719 0.15900 0.15971 0.15998 0.16011 0.16033 0.16062 0.16105 0.18510 0.19535 0.21033 0.21452 0.21807 0.22132 0.22664 0.23145 0.24022 0.24548 0.24991 0.25450 0.26975 0.28155 0.28931 0.29251 0.29916 0.30573 0.31106 0.31592 0.32254 0.33821 0.34050 0.34166 0.34270 0.34337 0.34386 0.34479 0.34616 0.34700 0.34716 0.34837 0.34922 0.35382 0.35708 0.35814 0.35886 0.36138 0.36188 0.36977 0.39597 0.40452 0.41661 0.42229 0.43796 0.45536 0.47645 0.48281 0.48931 0.49413 0.49854 0.52573 0.54880 0.59942 0.64612 -2.46058465e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33522 3.32965 2.67053 2.74653 2.67623 2.71901 2.57173 2.74543 2.54358 2.49572 2.50374 2.57446 2.90491 2.90933 2.91401 2.87650 2.06546 2.06875 2.05765 2.89606 2.06948 2.07132 2.05438 2.05872 2.64582 2.64180 2.89104 2.07228 2.07253 2.63162 2.62653 2.04441 2.06955 2.06951 2.06786 2.62401 2.04397 2.62350 2.04521 2.03820 2.03973 1.89478 1.85097 2.11969 1.91191 2.24792 1.79331 1.79716 1.83708 1.87629 1.96513 1.88269 1.93560 1.96075 1.80440 1.93483 1.85173 1.99875 1.93839 1.92686 1.81842 1.92210 1.87864 1.94525 1.98324 1.91264 1.96649 1.88894 1.89831 1.91400 1.92365 1.86961 1.95724 1.88550 1.90782 1.92047 1.88251 1.91006 2.16136 2.07613 2.04451 1.96062 1.91661 1.90531 1.90837 1.91331 1.85672 2.13349 2.02175 2.12775 2.13540 2.07003 2.07775 1.93837 1.93824 1.94341 1.87900 1.88093 1.88117 2.07171 2.10193 2.10951 2.06744 2.10560 2.11015 1.92231 2.14190 2.21898 2.07594 2.08792 2.11930 2.00004 2.12718 2.15595 0.51035 2.51407 -1.60034 -0.18472 1.96507 -2.22579 -0.64131 -2.64059 1.48862 0.51215 -1.57587 2.62308 3.06579 0.00841 -1.65580 0.46351 2.54057 1.38392 -2.77995 -0.70290 -0.00952 3.13372 -3.05893 0.08432 -0.00478 3.13239 0.00611 -3.13723 -0.00067 -3.13777 3.08828 0.98916 -1.09334 -1.22176 2.96231 0.87981 0.91686 -1.18226 3.01842 -0.85203 2.34349 -2.90535 0.29017 1.26941 -1.81825 -0.19874 1.87355 -2.23828 -2.30566 -0.23337 1.93798 1.78033 -2.43057 -0.25921 3.05701 0.93759 -1.08795 -1.19300 2.97076 0.94523 1.01018 -1.10924 -3.13478 -3.13157 1.02384 -1.00547 -1.02645 3.12897 1.09966 1.02769 -1.10008 -3.12940 0.00610 -3.11304 3.09467 -0.02448 3.11252 -0.02669 0.02126 -3.11795 -1.04950 1.04090 3.13740 1.08295 -3.10983 -1.01333 3.11214 -1.08064 1.01586 -3.10888 0.02360 0.01161 -3.13909 -0.00518 3.13951 3.13402 -0.00448 3.14086 0.00563 0.00841 -3.12681 3.13923 -0.00877 -0.00547 3.12971 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00001 -0.00002 0.00001 0.00008 0.00007 0.00007 0.00009 0.00007 0.00008 0.00007 0.00006 0.00006 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00007 -0.00001 0.00006 -0.00004 -0.00005 -0.00003 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00004 -0.00005 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00007 0.00008 0.00007 -0.00008 -0.00008 -0.00009 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 0.00001 -0.00001 -0.00010 -0.00010 -0.00011 -0.00008 -0.00009 -0.00010 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00009 -0.00009 -0.00006 -0.00008 -0.00007 -0.00005 -0.00007 -0.00007 -0.00004 0.00002 0.00003 0.00002 0.00003 0.00000 0.00002 0.00006 0.00007 0.00006 0.00006 0.00006 0.00005 0.00006 0.00007 0.00006 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00003 -0.00003 0.00002 -0.00004 -0.00001 -0.00003 -0.00000 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00005 -0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 3.33523 3.32965 2.67054 2.74654 2.67620 2.71902 2.57174 2.74542 2.54357 2.49572 2.50375 2.57446 2.90491 2.90933 2.91400 2.87650 2.06546 2.06874 2.05765 2.89606 2.06948 2.07132 2.05438 2.05872 2.64582 2.64179 2.89104 2.07228 2.07253 2.63161 2.62653 2.04440 2.06955 2.06950 2.06786 2.62401 2.04396 2.62349 2.04521 2.03819 2.03973 1.89474 1.85097 2.11968 1.91189 2.24795 1.79333 1.79716 1.83708 1.87628 1.96512 1.88270 1.93560 1.96075 1.80441 1.93484 1.85172 1.99874 1.93840 1.92686 1.81843 1.92210 1.87864 1.94525 1.98325 1.91263 1.96648 1.88894 1.89831 1.91400 1.92365 1.86961 1.95726 1.88549 1.90784 1.92046 1.88250 1.91005 2.16137 2.07612 2.04451 1.96062 1.91661 1.90531 1.90837 1.91331 1.85672 2.13349 2.02175 2.12774 2.13541 2.07003 2.07774 1.93837 1.93824 1.94341 1.87900 1.88093 1.88117 2.07172 2.10192 2.10951 2.06743 2.10559 2.11016 1.92232 2.14189 2.21898 2.07594 2.08793 2.11930 2.00004 2.12719 2.15595 0.51041 2.51415 -1.60027 -0.18479 1.96499 -2.22588 -0.64133 -2.64062 1.48858 0.51213 -1.57591 2.62306 3.06580 0.00840 -1.65590 0.46341 2.54045 1.38384 -2.78004 -0.70299 -0.00953 3.13374 -3.05894 0.08433 -0.00477 3.13239 0.00612 -3.13725 -0.00069 -3.13776 3.08819 0.98907 -1.09340 -1.22184 2.96224 0.87976 0.91678 -1.18233 3.01838 -0.85201 2.34352 -2.90533 0.29020 1.26942 -1.81824 -0.19867 1.87362 -2.23822 -2.30560 -0.23331 1.93804 1.78040 -2.43050 -0.25915 3.05698 0.93756 -1.08798 -1.19302 2.97074 0.94520 1.01017 -1.10926 -3.13480 -3.13160 1.02382 -1.00549 -1.02648 3.12894 1.09963 1.02766 -1.10010 -3.12942 0.00608 -3.11301 3.09464 -0.02446 3.11248 -0.02670 0.02123 -3.11795 -1.04947 1.04093 3.13743 1.08298 -3.10981 -1.01331 3.11217 -1.08062 1.01589 -3.10884 0.02365 0.01161 -3.13909 -0.00516 3.13953 3.13401 -0.00448 3.14086 0.00563 0.00841 -3.12682 3.13922 -0.00878 -0.00549 3.12970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000605 0.000134 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.897820e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7649 1.762 1.4132 1.4534 1.4162 1.4388 1.3609 1.4528 1.346 1.3207 1.3249 1.3623 1.5372 1.5395 1.542 1.5222 1.093 1.0947 1.0889 1.5325 1.0951 1.0961 1.0871 1.0894 1.4001 1.398 1.5299 1.0966 1.0967 1.3926 1.3899 1.0819 1.0952 1.0951 1.0943 1.3886 1.0816 1.3883 1.0823 1.0786 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 108.5628 106.0528 121.4496 109.5443 128.7964 102.7493 102.9694 105.2567 107.5034 112.5936 107.8699 110.902 112.3429 103.3847 110.8577 106.0961 114.5199 111.0614 110.4011 104.1881 110.1282 107.6384 111.4547 113.6315 109.5861 112.6715 108.2283 108.7651 109.664 110.2172 107.1206 112.1414 108.0314 109.3103 110.0346 107.8599 109.4385 123.837 118.9533 117.1417 112.3354 109.8138 109.1661 109.3415 109.6244 106.3825 122.2399 115.8375 121.911 122.3496 118.6041 119.0461 111.0604 111.0529 111.3491 107.6588 107.7692 107.7828 118.7002 120.4315 120.8661 118.4554 120.6418 120.9026 110.1401 122.7218 127.138 118.9427 119.6291 121.4271 114.5941 121.8786 123.5268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 29.2407 144.0454 -91.693 -10.5834 112.5901 -127.5286 -36.7441 -151.2944 85.2915 29.3442 -90.2909 150.2913 175.6571 0.4816 -94.8705 26.5572 145.5638 79.2927 -159.2795 -40.273 -0.5456 179.549 -175.2635 4.8311 -0.2742 179.4728 0.3498 -179.75 -0.0386 -179.7808 176.9454 56.6748 -62.6437 -70.0016 169.7278 50.4093 52.5321 -67.7386 172.943 -48.8175 134.2722 -166.4642 16.6256 72.7321 -104.1782 -11.3868 107.3464 -128.244 -132.1045 -13.3712 111.0383 102.0056 -139.2612 -14.8516 175.1539 53.7197 -62.3348 -68.3538 170.212 54.1575 57.8793 -63.5549 -179.6094 -179.4258 58.6619 -57.6091 -58.811 179.2766 63.0056 58.8822 -63.0301 -179.3011 0.3495 -178.3643 177.3114 -1.4024 178.3343 -1.5293 1.2181 -178.6455 -60.132 59.639 179.7596 62.0486 -178.1804 -58.0598 178.3127 -61.9163 58.2043 -178.1259 1.3523 0.6654 -179.8565 -0.297 179.8805 179.566 -0.2565 179.9579 0.3227 0.4821 -179.1531 179.8646 -0.5027 -0.3134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0483840424 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 5.327984 0.000000 2.942619 6.758306 0.000000 4.507483 6.651359 2.227082 0.000000 4.240682 6.362797 3.649859 2.976480 0.000000 4.107367 5.710084 4.432104 4.055785 1.334833 0.000000 6.110219 6.662456 5.636224 4.339048 2.168437 2.238149 0.000000 3.155414 6.048830 1.394953 1.395892 2.465463 3.305106 4.306172 0.000000 4.117039 7.322623 1.427030 2.314016 4.688207 5.597987 6.460025 2.303497 0.000000 4.859971 6.983270 2.318205 1.417615 4.342280 5.338378 5.710866 2.246779 1.530870 0.000000 4.232612 7.184964 2.432589 3.587411 5.868084 6.583104 7.627287 3.405028 1.515703 2.559087 0.000000 3.478456 6.717044 2.371444 2.378502 1.438923 2.417003 3.569788 1.533691 3.520948 3.550657 4.738385 0.000000 2.735484 4.521930 2.431319 2.405638 2.860304 3.137961 4.331400 1.529088 3.216762 3.013545 3.788789 2.527391 0.000000 5.746591 8.204530 3.783801 4.455406 7.092657 7.907834 8.706377 4.651657 2.520658 3.131108 1.524754 6.006974 5.072404 0.000000 1.731482 3.976780 2.994019 3.709405 3.630031 3.475184 5.148305 2.573801 3.951625 4.148812 4.155072 3.261343 1.392667 5.561618 0.000000 3.998469 3.977700 3.600055 2.735540 3.286786 3.485760 4.056751 2.521837 4.042497 3.324557 4.561968 3.442008 1.391823 5.595983 2.375640 0.000000 6.363885 8.490703 4.962894 5.819148 8.327371 9.009557 9.946291 5.867507 3.879226 4.523531 2.531920 7.255948 6.025350 1.520652 6.257624 6.512366 0.000000 2.654459 2.689995 4.338634 4.823651 4.562466 4.097043 5.669594 3.849949 5.152754 5.203898 5.131462 4.496552 2.429474 6.428101 1.386796 2.760070 6.909522 0.000000 4.496536 2.698256 4.783046 4.112280 4.289639 4.105238 4.685207 3.815356 5.224592 4.566096 5.472281 4.630146 2.431458 6.460179 2.767202 1.384126 7.146546 2.407015 0.000000 5.498055 6.884258 4.544426 3.218154 1.336478 2.186241 1.310710 3.269910 5.319226 4.626278 6.587126 2.502882 3.676987 7.638318 4.667853 3.655660 8.947193 5.471674 4.624967 0.000000 3.950160 1.728837 5.064972 4.969097 4.827303 4.368080 5.453290 4.320235 5.678650 5.361438 5.705428 5.048561 2.793115 6.825057 2.386931 2.380906 7.319985 1.383378 1.382804 5.440040 0.000000 5.326791 5.914550 5.506592 4.682539 2.063339 1.307582 1.348276 4.244799 6.534909 6.017595 7.560090 3.446340 3.989680 8.792127 4.463400 3.903997 9.922130 4.850481 4.333044 2.075681 4.780863 0.000000 4.842913 8.399490 2.044626 2.880193 5.174195 6.201118 6.975082 3.016700 1.095615 2.172631 2.146511 3.914425 4.175961 2.739327 4.906850 5.022451 4.153835 6.166627 6.260530 5.745023 6.739208 7.143256 0.000000 4.981423 6.309888 2.938308 2.082385 4.804850 5.625364 5.984138 2.745983 2.188651 1.097303 2.618040 4.195262 2.941288 3.062651 4.007592 2.936090 4.234686 4.828564 3.974249 5.063110 4.800733 6.226888 3.028715 0.000000 5.900358 7.930933 3.188330 2.043744 4.984359 6.099251 6.171915 3.156952 2.205439 1.088837 3.199011 4.247294 4.043659 3.325461 5.226301 4.207552 4.780619 6.268838 5.437658 5.048700 6.343827 6.671111 2.380143 1.773252 0.000000 3.993346 7.585598 2.644646 4.322148 6.247380 6.881594 8.164730 3.864865 2.138120 3.482323 1.093668 5.003019 4.272630 2.149989 4.352923 5.251425 2.756200 5.348983 6.113452 7.117881 6.141076 7.972484 2.489497 3.658876 4.123288 0.000000 3.866848 6.182311 2.701067 3.666022 5.759592 6.305561 7.401609 3.364744 2.146692 2.770544 1.095154 4.801788 3.284363 2.161641 3.512057 3.929955 2.775043 4.288208 4.643867 6.496461 4.786241 7.236769 3.052566 2.443689 3.595731 1.756737 0.000000 2.859560 6.766740 2.575210 3.310860 2.052074 2.516197 4.188142 2.167703 3.936406 4.304725 4.967329 1.087637 2.872494 6.357373 3.129895 4.003051 7.489672 4.358233 5.029539 3.312841 5.160332 3.747162 4.308338 4.905818 5.081895 5.007105 5.014639 0.000000 4.334914 7.766012 2.668731 2.533267 2.074937 3.237136 3.957406 2.152123 3.592285 3.642041 4.979552 1.090428 3.457059 6.104829 4.276264 4.291341 7.458412 5.552230 5.562742 2.739613 6.082432 4.103365 3.683157 4.494734 4.097150 5.233587 5.259569 1.762039 0.000000 6.218686 8.070192 4.105259 4.201941 7.030275 7.890930 8.430079 4.683730 2.765344 2.792798 2.161863 6.097910 5.048979 1.094608 5.738453 5.311919 2.144459 6.537816 6.163880 7.401680 6.717570 8.641173 3.076178 2.533394 2.800030 3.060265 2.519777 6.611586 6.191739 0.000000 6.275459 9.170686 4.043418 4.759734 7.405636 8.328783 9.078019 5.028099 2.737250 3.479246 2.151177 6.228769 5.716133 1.094242 6.264873 6.328583 2.149456 7.256253 7.313373 7.923533 7.720542 9.236250 2.499092 3.702559 3.434467 2.498772 3.061328 6.577410 6.141227 1.748963 0.000000 4.874308 4.818208 3.871613 2.358528 3.328655 3.806766 3.797726 2.703638 4.085575 3.011702 4.796804 3.582113 2.142783 5.637844 3.362438 1.081073 6.687657 3.840943 2.120080 3.322944 3.352192 4.012431 4.960438 2.669706 3.682393 5.618333 4.313337 4.374710 4.225258 5.184897 6.288892 0.000000 6.202908 7.712536 5.166296 5.921807 8.319032 8.879941 9.836810 5.909695 4.220466 4.690865 2.812422 7.366204 5.788440 2.171743 5.922190 6.143912 1.091637 6.375746 6.588045 8.942579 6.687472 9.745822 4.733148 4.168555 5.086516 3.137179 2.610737 7.594293 7.713156 2.504510 3.067350 6.400549 0.000000 6.235942 8.845130 5.104493 6.328381 8.630488 9.260250 10.393325 6.177399 4.195277 5.130646 2.790401 7.464919 6.367891 2.171243 6.416399 7.035647 1.091766 7.093210 7.667376 9.375354 7.682113 10.268960 4.375448 4.969010 5.468507 2.566241 3.121653 7.550122 7.664995 3.064043 2.522818 7.322355 1.761253 0.000000 7.442926 9.365442 5.884575 6.546543 9.202101 9.946560 10.749287 6.754770 4.684463 5.178079 3.483042 8.145659 6.968001 2.169871 7.285891 7.354509 1.090847 7.918352 7.984794 9.732348 8.240448 10.812329 4.822192 4.881826 5.237286 3.753113 3.782889 8.444222 8.272575 2.488194 2.481557 7.425602 1.759980 1.760068 0.000000 2.768547 2.838590 5.024269 5.794924 5.369766 4.764105 6.510456 4.718031 5.889697 6.124250 5.714207 5.253150 3.405078 7.029486 2.145912 3.841287 7.350007 1.081242 3.388269 6.366249 2.147135 5.555958 6.868070 5.765087 7.204537 5.759028 4.869316 4.924109 6.306837 7.253655 7.858306 4.922153 6.781716 7.403896 8.383174 0.000000 5.577435 2.859517 5.693350 4.712943 4.949847 4.774946 4.920448 4.663452 5.996585 5.133781 6.248046 5.451988 3.404701 7.077410 3.848194 2.142101 7.739659 3.390729 1.081062 5.026797 2.150464 4.732361 7.012634 4.449809 5.874669 6.979986 5.415903 5.952408 6.318798 6.640634 7.947357 2.436966 7.131177 8.357985 8.491068 4.287396 0.000000 6.093252 7.622753 4.607822 2.978267 2.128068 3.213105 2.138982 3.434513 5.147063 4.318580 6.514690 2.837940 4.129797 7.404343 5.287790 4.071663 8.795001 6.190352 5.174266 1.078683 6.128127 3.133599 5.432837 4.864652 4.517640 7.117544 6.552538 3.802612 2.714750 7.091831 7.588842 3.501105 8.879703 9.280890 9.494294 7.136874 5.506561 0.000000 5.851400 5.798931 6.418294 5.679688 3.103104 2.088005 2.140770 5.182444 7.478214 6.973432 8.411549 4.431423 4.717361 9.670762 4.980192 4.532628 10.728732 5.104442 4.661877 3.117451 4.944153 1.079008 8.136471 7.091307 7.662819 8.798038 8.001093 4.592768 5.134857 9.522552 10.171528 4.737709 10.478481 11.062390 11.639535 5.684111 4.961216 4.146536 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2774055 0.1985709 0.1470001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.384169 0.000000 3.037939 6.811480 0.000000 4.587062 6.705565 2.248551 0.000000 4.308853 6.560519 3.680832 2.955346 0.000000 4.208778 5.924416 4.514020 4.052523 1.360899 0.000000 6.231257 6.997686 5.680760 4.307869 2.189801 2.257830 0.000000 3.206068 6.099771 1.413182 1.416198 2.481355 3.343016 4.341541 0.000000 4.191433 7.242919 1.453399 2.352817 4.731192 5.667095 6.493410 2.327478 0.000000 4.976095 6.995234 2.351133 1.438840 4.350496 5.370601 5.699904 2.280966 1.542025 0.000000 4.219804 6.879756 2.450468 3.582901 5.835636 6.556167 7.583469 3.355774 1.522179 2.577426 0.000000 3.492458 6.819859 2.380508 2.388448 1.452819 2.454764 3.604749 1.537210 3.575590 3.581339 4.725977 0.000000 2.777002 4.561653 2.457446 2.435481 2.938752 3.222604 4.456856 1.539549 3.181536 3.039629 3.616607 2.555887 0.000000 5.730397 7.811918 3.819757 4.499515 7.100165 7.904379 8.690811 4.644161 2.542439 3.175295 1.532528 6.045149 4.921770 0.000000 1.764924 4.013056 3.041091 3.751263 3.725367 3.596272 5.306952 2.594429 3.930352 4.197335 3.982881 3.289822 1.400109 5.390262 0.000000 4.045116 4.014735 3.611136 2.748121 3.395709 3.582937 4.235762 2.531474 3.962979 3.302565 4.321408 3.494805 1.397979 5.353250 2.387569 0.000000 6.281568 7.898847 4.992601 5.837149 8.282075 8.935664 9.871850 5.821806 3.904321 4.567982 2.543848 7.250378 5.802075 1.529875 5.992645 6.176938 0.000000 2.682648 2.720421 4.380666 4.864575 4.697119 4.260903 5.897424 3.875042 5.098997 5.234437 4.891284 4.547709 2.441501 6.156128 1.392591 2.774832 6.501324 0.000000 4.543689 2.729577 4.800272 4.129434 4.434463 4.247518 4.938238 3.832798 5.125934 4.539240 5.177281 4.698950 2.442448 6.126292 2.781455 1.389898 6.677791 2.421937 0.000000 5.586477 7.152154 4.560484 3.184136 1.346005 2.211191 1.324923 3.292642 5.344584 4.611295 6.549041 2.524455 3.785600 7.642342 4.793148 3.818547 8.904383 5.650584 4.836711 0.000000 3.984369 1.761976 5.088663 4.993909 4.978866 4.537656 5.720902 4.337872 5.585196 5.353997 5.404319 5.111439 2.799708 6.474537 2.392627 2.387044 6.813375 1.388567 1.388295 5.652178 0.000000 5.458401 6.225963 5.586305 4.669077 2.095118 1.320679 1.362344 4.290231 6.593917 6.034447 7.525046 3.491276 4.106487 8.775832 4.624279 4.050378 9.833794 5.077123 4.550384 2.102760 5.031900 0.000000 4.899979 8.327590 2.046425 2.968285 5.281887 6.332593 7.072320 3.078842 1.092994 2.187202 2.161385 4.032572 4.170048 2.779957 4.892693 4.983808 4.202231 6.117387 6.192377 5.835357 6.661160 7.265412 0.000000 5.151386 6.319880 3.014903 2.086333 4.812860 5.654983 5.963512 2.791879 2.193442 1.094733 2.614723 4.229753 2.986520 3.035979 4.093204 2.894613 4.215965 4.888019 3.926560 5.042832 4.798091 6.236510 3.017712 0.000000 5.993859 7.970843 3.177959 2.050688 4.958418 6.101380 6.123380 3.170096 2.215753 1.088859 3.273866 4.245850 4.073816 3.471273 5.272470 4.215586 4.939504 6.309150 5.444593 4.994770 6.360909 6.655033 2.385682 1.784162 0.000000 3.914802 7.236939 2.632411 4.309665 6.208249 6.850564 8.122332 3.795725 2.135225 3.492830 1.095120 4.974879 4.073592 2.162738 4.128808 5.000983 2.777949 5.054666 5.801263 7.076936 5.802954 7.938138 2.495132 3.660102 4.178631 0.000000 3.842275 5.818639 2.708447 3.591915 5.632646 6.177262 7.262471 3.246812 2.142872 2.768411 1.096095 4.702559 3.029202 2.170501 3.280290 3.590982 2.787405 3.988204 4.254750 6.367519 4.407304 7.100831 3.056384 2.449428 3.655305 1.762794 0.000000 2.830544 6.822691 2.607261 3.326323 2.066472 2.552708 4.225320 2.165617 4.009208 4.348294 4.966066 1.087131 2.862423 6.399786 3.115731 4.014776 7.482172 4.364569 5.053654 3.335966 5.177302 3.793272 4.443950 4.954419 5.095655 4.990338 4.924090 0.000000 4.322187 7.863312 2.623075 2.535292 2.084300 3.277198 3.986103 2.139410 3.634751 3.651289 4.982953 1.089426 3.473965 6.175734 4.287267 4.342618 7.499083 5.588444 5.630018 2.751056 6.137257 4.147386 3.803845 4.504375 4.069028 5.224267 5.178251 1.776792 0.000000 6.237500 7.724807 4.145777 4.244950 7.032041 7.879527 8.402016 4.685308 2.781142 2.834736 2.165754 6.135572 4.927481 1.096603 5.609703 5.089537 2.157391 6.317172 5.856474 7.397385 6.410546 8.612902 3.108201 2.488063 2.965143 3.069353 2.524284 6.651539 6.258072 0.000000 6.265608 8.828345 4.080654 4.852408 7.482366 8.398303 9.137167 5.064016 2.762979 3.534252 2.157566 6.328577 5.613059 1.096733 6.127529 6.150109 2.161105 7.023110 7.045448 7.998390 7.424122 9.295984 2.549681 3.676270 3.582951 2.505880 3.069399 6.682211 6.279166 1.756072 0.000000 4.911713 4.865300 3.854651 2.337704 3.399484 3.856872 3.933273 2.690877 3.991727 2.950225 4.570737 3.615780 2.138433 5.417405 3.368503 1.081853 6.392700 3.856639 2.135959 3.455253 3.366321 4.103736 4.917986 2.561228 3.662770 5.391624 3.996556 4.374346 4.266409 4.973057 6.135656 0.000000 6.088064 7.026543 5.175001 5.888022 8.194319 8.716556 9.678257 5.811456 4.228069 4.716526 2.808940 7.289543 5.506424 2.178084 5.602527 5.734617 1.095160 5.898769 6.030703 8.822713 6.093917 9.566268 4.762795 4.148859 5.231193 3.141266 2.606113 7.510664 7.682987 2.520398 3.078057 6.036982 0.000000 6.120798 8.233772 5.126698 6.346754 8.591020 9.195815 10.331591 6.127067 4.219473 5.173379 2.804973 7.458373 6.135282 2.177971 6.127855 6.703058 1.095135 6.657004 7.200909 9.340209 7.161744 10.194145 4.419481 4.961103 5.609869 2.591795 3.142471 7.542636 7.704909 3.075239 2.523723 7.035169 1.768144 0.000000 7.369786 8.740747 5.924215 6.585167 9.179529 9.888824 10.690468 6.729417 4.716391 5.229030 3.498706 8.167784 6.760508 2.181017 7.032493 7.026428 1.094265 7.510966 7.508998 9.712060 7.724817 10.736231 4.883915 4.850349 5.416427 3.782290 3.794183 8.463816 8.348757 2.498847 2.504137 7.138702 1.768687 1.768820 0.000000 2.788029 2.862684 5.074356 5.839833 5.502217 4.932142 6.740477 4.745746 5.848003 6.165578 5.493902 5.301110 3.418251 6.763004 2.152921 3.856416 6.937858 1.081620 3.402876 6.541653 2.153851 5.789573 6.819934 5.843116 7.251420 5.474329 4.614463 4.929948 6.337711 7.043221 7.618566 4.938197 6.309267 6.952467 7.965085 0.000000 5.625611 2.879075 5.708161 4.729318 5.102108 4.913549 5.196843 4.684600 5.888726 5.093620 5.939535 5.531049 3.419779 6.712972 3.863705 2.153252 7.227238 3.403791 1.082280 5.259171 2.154535 4.953890 6.938084 4.369048 5.876632 6.658695 5.017894 5.986155 6.403278 6.295128 7.653396 2.466804 6.524833 7.854051 7.959630 4.299065 0.000000 6.158988 7.871490 4.587192 2.938581 2.131797 3.237354 2.155048 3.445079 5.151019 4.283831 6.474925 2.849479 4.225314 7.419039 5.390887 4.229906 8.775405 6.344244 5.375545 1.078567 6.319538 3.160941 5.502115 4.823743 4.441326 7.073235 6.429321 3.816439 2.714249 7.100786 7.672271 3.648149 8.790060 9.265324 9.502807 7.285014 5.738707 0.000000 6.001515 6.151885 6.510910 5.664754 3.136208 2.101176 2.155325 5.230064 7.538778 6.990054 8.370811 4.478515 4.833491 9.637869 5.154157 4.670644 10.614699 5.357234 4.884570 3.144692 5.221280 1.079380 8.258336 7.100471 7.646976 8.760593 7.859485 4.644035 5.182036 9.475546 10.215751 4.816535 10.269168 10.964793 11.531953 5.955197 5.186458 4.174569 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2582817 0.2071246 0.1478183 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 2170.5823297791 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 -0.0474303728 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 2170.5162869553 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 -0.0476862847 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 2174.5226111677 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 -0.0478224564 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 2172.4355677921 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 -0.0476934571 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 2172.2102458516 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 -0.0476649231 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 2172.4750951167 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 -0.0476768699 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 2172.6064899206 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 -0.0476854861 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 2172.6224414634 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 -0.0476870884 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 2172.7326740676 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 -0.0476935035 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 2173.1795581898 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 -0.0477225966 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 2173.2077515913 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 -0.0477237190 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 2173.3320041854 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 -0.0477336385 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 2177.2724772679 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 -0.0480064420 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 2181.1025755250 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 -0.0483229762 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 2177.3458429281 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 -0.0481870018 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 2174.9710321005 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 -0.0480051406 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 2177.2307422168 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 -0.0480080228 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 2177.2616530379 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 -0.0480068563 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 2176.2373571734 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 -0.0480114710 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 2181.7683654651 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 -0.0481779176 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 2182.6935151038 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 -0.0481360710 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 2177.3792857508 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 -0.0480098789 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 2174.7844574235 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 -0.0478595164 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 2176.6128104937 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 -0.0479649312 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 2177.1535155171 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 -0.0479965937 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 2177.2977767739 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 -0.0480050783 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 2193.6950736958 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 -0.0494014630 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 2178.8293933804 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 -0.0481113509 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 2182.0152337997 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 -0.0483803834 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 2182.2250347606 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 -0.0483638805 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 2180.9205009137 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 -0.0482742412 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 2180.2099979611 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 -0.0482033384 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 2181.1779225888 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 -0.0482708966 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 2181.2293230114 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 -0.0482783896 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 2181.3768866806 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 -0.0482934889 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 2181.1647157801 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 -0.0482822473 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 2180.6983900932 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 -0.0482512170 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 2180.7680251780 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 -0.0482543277 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 2180.8153995812 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 -0.0482561912 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 2180.8664882118 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 -0.0482595134 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= 2.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.17D-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= 618 618 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.73538157391 -1816.95050524392 -0.215123670012 -1817.24088362583 -0.290378381906 -1817.25388247142 -0.012998845592 -1817.26655160384 -0.012669132422 -1817.26703461775 -0.000483013910 -1817.26708536285 -0.000050745099 -1817.26708904968 -0.000003686835 -1817.26708931485 -0.000000265162 -1817.26708934123 -0.000000026382 -1817.26708934328 -0.000000002055 -1817.26708934375 -0.000000000470 -1817.26708934382 -0.000000000068 -1817.26708934397 -0.000000000146 -1817.26708934 14 1.812038702970e+03 -8.669905825352e+03 2.844071632667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.45969210e+00 -4.53129963e-01 -8.17060805e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 -0.004588837 0.001345377 0.014731715 0.006803742 -0.013282245 -0.001553337 -0.004836070 0.001653441 0.014733867 0.007519470 0.010060181 -0.009991854 -0.010259738 0.007155598 -0.000816856 0.002458364 -0.011853686 0.014601329 0.011711161 0.002460637 -0.009731905 0.010616248 -0.002631599 0.004742108 -0.010489603 0.000839742 -0.006138188 -0.009057174 -0.002332449 -0.008593919 -0.000562323 -0.002194404 0.001590101 -0.005127639 0.004698778 0.005905165 -0.000025576 -0.001147590 -0.001488669 -0.001175084 0.001109270 -0.002243718 0.002051870 -0.001619427 -0.004897220 0.000500690 0.002063403 -0.004851787 -0.002519365 -0.002242540 -0.000198393 0.000224390 -0.003811756 0.003402833 0.001484142 0.000355191 -0.004891937 -0.009104612 0.010859093 -0.008335155 -0.003435186 0.006261797 0.001163910 0.016520407 -0.007183439 0.001363293 0.001044010 0.000342222 0.000622464 0.001262323 -0.000309722 0.001440041 0.000502031 0.001098702 0.000248185 0.000227603 0.000661331 0.001474317 0.001493854 -0.000004856 -0.000377669 -0.000658855 -0.001761920 -0.000526259 -0.001189541 -0.000700231 -0.001871050 0.001115068 0.000189607 -0.001213019 -0.000738533 0.001589683 0.000653907 -0.000979674 0.001716764 0.000545499 0.001590543 -0.001839877 -0.000332066 -0.000626784 0.000045367 0.002304193 -0.001856505 0.000114630 -0.001632839 0.000004152 -0.000186547 0.000400852 0.000696146 -0.000780096 -0.000673422 -0.001027475 -0.000398662 0.000394828 0.000432360 -0.000339767 0.000040654 0.016520407 0.005146695 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27163380680 -1817.27163479845 -0.000000991641 -1817.27163480324 -0.000000004791 -1817.27163480885 -0.000000005610 -1817.27163480955 -0.000000000707 -1817.27163480957 -0.000000000016 -1817.27163480942 0.000000000149 -1817.27163480974 -0.000000000317 -1817.27163481 8 1.811339828405e+03 -8.637917295261e+03 2.828492723591e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT468590.500S Sat Sep 11 01:12:28 2021 2.41277668e+00 -7.02906711e-01 -8.26662046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2716348 4.662E-9 3.236E-6 -2.6934881,1.0462857,1.6472024,-7.9334337,5.9614033,0.4495667 C01 [X(C15H17Cl2N3O2)] -2.3754242 0.5426693 -1.0304412 -0.000003201 0.000004602 0.000000623 -0.000002721 -0.000000561 0.000005179 -0.000006335 -0.000000021 0.000007306 0.000005682 -0.000002586 0.000004425 -0.000010142 0.000005865 0.000001681 0.000004000 0.000000727 -0.000000082 0.000006340 -0.000003212 0.000003236 -0.000000337 0.000006199 -0.000013115 0.000004654 0.000001318 -0.000005383 -0.000001274 -0.000003260 0.000001387 -0.000001233 0.000001022 -0.000002218 0.000005431 -0.000001711 -0.000001478 -0.000000750 -0.000003812 0.000002277 -0.000000091 0.000001874 -0.000003368 -0.000003027 -0.000001178 0.000000205 -0.000002292 0.000000949 0.000002982 0.000000568 0.000002202 -0.000002551 -0.000002055 0.000002431 0.000001804 0.000000869 -0.000005004 0.000004124 -0.000001068 -0.000004838 0.000003453 -0.000000483 -0.000001223 0.000000885 0.000003454 -0.000006834 0.000004694 0.000000610 0.000001419 -0.000002290 0.000001061 0.000000293 -0.000001767 0.000003109 -0.000000487 -0.000002999 -0.000001062 0.000002607 -0.000002478 0.000000029 0.000000541 -0.000001788 -0.000001373 0.000000379 0.000000035 -0.000001174 -0.000000330 -0.000000230 0.000001481 0.000000805 -0.000002925 0.000000621 0.000002176 -0.000004255 0.000001880 -0.000002345 0.000001340 -0.000000328 0.000001700 -0.000002209 -0.000001390 0.000003045 -0.000003563 0.000000464 0.000002294 -0.000004241 -0.000004073 0.000000451 0.000002840 0.000000767 -0.000001142 0.000002853 0.000002471 -0.000002000 0.000001760 0.000000918 -0.000002356 0.000003849 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-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF11 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_RR CONF11 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_RR/octanol/CONF11/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 1.7649 1.762 1.4132 1.4534 1.4162 1.4388 1.3609 1.4528 1.346 1.3207 1.3249 1.3623 1.5372 1.5395 1.542 1.5222 1.093 1.0947 1.0889 1.5325 1.0951 1.0961 1.0871 1.0894 1.4001 1.398 1.5299 1.0966 1.0967 1.3926 1.3899 1.0819 1.0952 1.0951 1.0943 1.3886 1.0816 1.3883 1.0823 1.0786 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 39 108.5628 106.0528 121.4496 109.5443 128.7964 102.7493 102.9694 105.2567 107.5034 112.5936 107.8699 110.902 112.3429 103.3847 110.8577 106.0961 114.5199 111.0614 110.4011 104.1881 110.1282 107.6384 111.4547 113.6315 109.5861 112.6715 108.2283 108.7651 109.664 110.2172 107.1206 112.1414 108.0314 109.3103 110.0346 107.8599 109.4385 123.837 118.9533 117.1417 112.3354 109.8138 109.1661 109.3415 109.6244 106.3825 122.2399 115.8375 121.911 122.3496 118.6041 119.0461 111.0604 111.0529 111.3491 107.6588 107.7692 107.7828 118.7002 120.4315 120.8661 118.4554 120.6418 120.9026 110.1401 122.7218 127.138 118.9427 119.6291 121.4271 114.5941 121.8786 123.5268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 29.2407 144.0454 -91.693 -10.5834 112.5901 -127.5286 -36.7441 -151.2944 85.2915 29.3442 -90.2909 150.2913 175.6571 0.4816 -94.8705 26.5572 145.5638 79.2927 -159.2795 -40.273 -0.5456 179.549 -175.2635 4.8311 -0.2742 179.4728 0.3498 -179.75 -0.0386 -179.7808 176.9454 56.6748 -62.6437 -70.0016 169.7278 50.4093 52.5321 -67.7386 172.943 -48.8175 134.2722 -166.4642 16.6256 72.7321 -104.1782 -11.3868 107.3464 -128.244 -132.1045 -13.3712 111.0383 102.0056 -139.2612 -14.8516 175.1539 53.7197 -62.3348 -68.3538 170.212 54.1575 57.8793 -63.5549 -179.6094 -179.4258 58.6619 -57.6091 -58.811 179.2766 63.0056 58.8822 -63.0301 -179.3011 0.3495 -178.3643 177.3114 -1.4024 178.3343 -1.5293 1.2181 -178.6455 -60.132 59.639 179.7596 62.0486 -178.1804 -58.0598 178.3127 -61.9163 58.2043 -178.1259 1.3523 0.6654 -179.8565 -0.297 179.8805 179.566 -0.2565 179.9579 0.3227 0.4821 -179.1531 179.8646 -0.5027 -0.3134 179.3193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00228 0.00299 0.00308 0.00378 0.00495 0.00872 0.00990 0.01227 0.01579 0.01741 0.01825 0.02137 0.02341 0.02446 0.02553 0.02734 0.02996 0.03513 0.03642 0.03686 0.03791 0.03866 0.03911 0.03951 0.04218 0.04515 0.04554 0.04716 0.04934 0.05059 0.05153 0.05824 0.05885 0.06850 0.06954 0.07272 0.07316 0.08136 0.08676 0.09318 0.10009 0.10614 0.10830 0.10905 0.11354 0.11653 0.11885 0.12068 0.12088 0.12345 0.12437 0.13497 0.13800 0.14057 0.15248 0.15439 0.15820 0.17300 0.17538 0.18227 0.19332 0.20064 0.20779 0.21367 0.22033 0.22937 0.23292 0.23791 0.24092 0.24644 0.25343 0.25413 0.26200 0.27664 0.28464 0.28889 0.29036 0.29864 0.30749 0.32058 0.32152 0.32544 0.32798 0.32945 0.33071 0.33128 0.33260 0.33514 0.33936 0.34147 0.34579 0.34998 0.35293 0.36125 0.36202 0.36336 0.36518 0.36909 0.37294 0.38044 0.38494 0.40329 0.42902 0.44430 0.45373 0.46458 0.49914 0.50477 0.53229 0.55625 Angle between quadratic step and forces= 74.66 degrees. 1 2 0.00015186 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33522 3.32965 2.67053 2.74653 2.67623 2.71901 2.57173 2.74543 2.54358 2.49572 2.50374 2.57446 2.90491 2.90933 2.91401 2.87650 2.06546 2.06875 2.05765 2.89606 2.06948 2.07132 2.05438 2.05872 2.64582 2.64180 2.89104 2.07228 2.07253 2.63162 2.62653 2.04441 2.06955 2.06951 2.06786 2.62401 2.04397 2.62350 2.04521 2.03820 2.03973 1.89478 1.85097 2.11969 1.91191 2.24792 1.79331 1.79716 1.83708 1.87629 1.96513 1.88269 1.93560 1.96075 1.80440 1.93483 1.85173 1.99875 1.93839 1.92686 1.81842 1.92210 1.87864 1.94525 1.98324 1.91264 1.96649 1.88894 1.89831 1.91400 1.92365 1.86961 1.95724 1.88550 1.90782 1.92047 1.88251 1.91006 2.16136 2.07613 2.04451 1.96062 1.91661 1.90531 1.90837 1.91331 1.85672 2.13349 2.02175 2.12775 2.13540 2.07003 2.07775 1.93837 1.93824 1.94341 1.87900 1.88093 1.88117 2.07171 2.10193 2.10951 2.06744 2.10560 2.11015 1.92231 2.14190 2.21898 2.07594 2.08792 2.11930 2.00004 2.12718 2.15595 0.51035 2.51407 -1.60034 -0.18472 1.96507 -2.22579 -0.64131 -2.64059 1.48862 0.51215 -1.57587 2.62308 3.06579 0.00841 -1.65580 0.46351 2.54057 1.38392 -2.77995 -0.70290 -0.00952 3.13372 -3.05893 0.08432 -0.00478 3.13239 0.00611 -3.13723 -0.00067 -3.13777 3.08828 0.98916 -1.09334 -1.22176 2.96231 0.87981 0.91686 -1.18226 3.01842 -0.85203 2.34349 -2.90535 0.29017 1.26941 -1.81825 -0.19874 1.87355 -2.23828 -2.30566 -0.23337 1.93798 1.78033 -2.43057 -0.25921 3.05701 0.93759 -1.08795 -1.19300 2.97076 0.94523 1.01018 -1.10924 -3.13478 -3.13157 1.02384 -1.00547 -1.02645 3.12897 1.09966 1.02769 -1.10008 -3.12940 0.00610 -3.11304 3.09467 -0.02448 3.11252 -0.02669 0.02126 -3.11795 -1.04950 1.04090 3.13740 1.08295 -3.10983 -1.01333 3.11214 -1.08064 1.01586 -3.10888 0.02360 0.01161 -3.13909 -0.00518 3.13951 3.13402 -0.00448 3.14086 0.00563 0.00841 -3.12681 3.13923 -0.00877 -0.00547 3.12971 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00000 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-0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00001 0.00000 -0.00005 -0.00006 -0.00007 -0.00007 -0.00008 -0.00009 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00014 -0.00014 -0.00011 -0.00013 -0.00012 -0.00009 -0.00011 -0.00010 -0.00007 0.00001 0.00004 0.00000 0.00003 -0.00003 -0.00000 0.00007 0.00007 0.00007 0.00005 0.00006 0.00006 0.00007 0.00007 0.00007 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00003 -0.00003 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00004 0.00000 0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00000 -0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00006 0.00008 0.00005 -0.00007 -0.00007 -0.00008 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00001 0.00000 -0.00005 -0.00006 -0.00007 -0.00007 -0.00008 -0.00009 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00014 -0.00014 -0.00011 -0.00013 -0.00012 -0.00009 -0.00011 -0.00010 -0.00007 0.00001 0.00004 0.00000 0.00003 -0.00003 -0.00000 0.00007 0.00007 0.00007 0.00005 0.00006 0.00006 0.00007 0.00007 0.00007 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00000 0.00003 -0.00003 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00004 0.00000 0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 3.33522 3.32965 2.67056 2.74652 2.67619 2.71903 2.57174 2.74542 2.54357 2.49572 2.50375 2.57446 2.90491 2.90933 2.91400 2.87651 2.06546 2.06874 2.05765 2.89606 2.06948 2.07132 2.05438 2.05872 2.64582 2.64179 2.89104 2.07228 2.07253 2.63161 2.62653 2.04440 2.06955 2.06950 2.06786 2.62402 2.04396 2.62349 2.04521 2.03819 2.03973 1.89475 1.85097 2.11968 1.91189 2.24795 1.79333 1.79716 1.83709 1.87627 1.96512 1.88271 1.93561 1.96074 1.80442 1.93484 1.85172 1.99874 1.93839 1.92685 1.81843 1.92210 1.87864 1.94526 1.98325 1.91263 1.96649 1.88894 1.89831 1.91400 1.92365 1.86961 1.95727 1.88549 1.90784 1.92045 1.88250 1.91005 2.16136 2.07612 2.04451 1.96062 1.91661 1.90531 1.90837 1.91331 1.85672 2.13348 2.02176 2.12774 2.13540 2.07004 2.07774 1.93837 1.93824 1.94341 1.87900 1.88093 1.88117 2.07172 2.10192 2.10951 2.06743 2.10559 2.11016 1.92232 2.14189 2.21898 2.07594 2.08793 2.11930 2.00004 2.12719 2.15595 0.51041 2.51415 -1.60029 -0.18478 1.96500 -2.22587 -0.64132 -2.64060 1.48860 0.51212 -1.57592 2.62305 3.06578 0.00841 -1.65585 0.46345 2.54050 1.38385 -2.78003 -0.70298 -0.00953 3.13374 -3.05892 0.08435 -0.00478 3.13238 0.00612 -3.13724 -0.00068 -3.13776 3.08814 0.98902 -1.09345 -1.22188 2.96219 0.87972 0.91675 -1.18236 3.01835 -0.85201 2.34353 -2.90534 0.29020 1.26939 -1.81825 -0.19867 1.87362 -2.23821 -2.30560 -0.23331 1.93804 1.78040 -2.43049 -0.25914 3.05697 0.93755 -1.08799 -1.19303 2.97073 0.94520 1.01015 -1.10927 -3.13481 -3.13159 1.02383 -1.00549 -1.02647 3.12895 1.09963 1.02767 -1.10010 -3.12941 0.00610 -3.11302 3.09464 -0.02447 3.11248 -0.02671 0.02125 -3.11795 -1.04946 1.04094 3.13744 1.08299 -3.10980 -1.01330 3.11218 -1.08060 1.01590 -3.10885 0.02364 0.01162 -3.13908 -0.00517 3.13953 3.13401 -0.00447 3.14085 0.00563 0.00840 -3.12682 3.13923 -0.00878 -0.00548 3.12970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000739 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.635585e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7649 1.762 1.4132 1.4534 1.4162 1.4388 1.3609 1.4528 1.346 1.3207 1.3249 1.3623 1.5372 1.5395 1.542 1.5222 1.093 1.0947 1.0889 1.5325 1.0951 1.0961 1.0871 1.0894 1.4001 1.398 1.5299 1.0966 1.0967 1.3926 1.3899 1.0819 1.0952 1.0951 1.0943 1.3886 1.0816 1.3883 1.0823 1.0786 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 108.5628 106.0528 121.4496 109.5443 128.7964 102.7493 102.9694 105.2567 107.5034 112.5936 107.8699 110.902 112.3429 103.3847 110.8577 106.0961 114.5199 111.0614 110.4011 104.1881 110.1282 107.6384 111.4547 113.6315 109.5861 112.6715 108.2283 108.7651 109.664 110.2172 107.1206 112.1414 108.0314 109.3103 110.0346 107.8599 109.4385 123.837 118.9533 117.1417 112.3354 109.8138 109.1661 109.3415 109.6244 106.3825 122.2399 115.8375 121.911 122.3496 118.6041 119.0461 111.0604 111.0529 111.3491 107.6588 107.7692 107.7828 118.7002 120.4315 120.8661 118.4554 120.6418 120.9026 110.1401 122.7218 127.138 118.9427 119.6291 121.4271 114.5941 121.8786 123.5268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 29.2407 144.0454 -91.693 -10.5834 112.5901 -127.5286 -36.7441 -151.2944 85.2915 29.3442 -90.2909 150.2913 175.6571 0.4816 -94.8705 26.5572 145.5638 79.2927 -159.2795 -40.273 -0.5456 179.549 -175.2635 4.8311 -0.2742 179.4728 0.3498 -179.75 -0.0386 -179.7808 176.9454 56.6748 -62.6437 -70.0016 169.7278 50.4093 52.5321 -67.7386 172.943 -48.8175 134.2722 -166.4642 16.6256 72.7321 -104.1782 -11.3868 107.3464 -128.244 -132.1045 -13.3712 111.0383 102.0056 -139.2612 -14.8516 175.1539 53.7197 -62.3348 -68.3538 170.212 54.1575 57.8793 -63.5549 -179.6094 -179.4258 58.6619 -57.6091 -58.811 179.2766 63.0056 58.8822 -63.0301 -179.3011 0.3495 -178.3643 177.3114 -1.4024 178.3343 -1.5293 1.2181 -178.6455 -60.132 59.639 179.7596 62.0486 -178.1804 -58.0598 178.3127 -61.9163 58.2043 -178.1259 1.3523 0.6654 -179.8565 -0.297 179.8805 179.566 -0.2565 179.9579 0.3227 0.4821 -179.1531 179.8646 -0.5027 -0.3134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2180.8664882118 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 -0.0482595134 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.384169 0.000000 3.037939 6.811480 0.000000 4.587062 6.705565 2.248551 0.000000 4.308853 6.560519 3.680832 2.955346 0.000000 4.208778 5.924416 4.514020 4.052523 1.360899 0.000000 6.231257 6.997686 5.680760 4.307869 2.189801 2.257830 0.000000 3.206068 6.099771 1.413182 1.416198 2.481355 3.343016 4.341541 0.000000 4.191433 7.242919 1.453399 2.352817 4.731192 5.667095 6.493410 2.327478 0.000000 4.976095 6.995234 2.351133 1.438840 4.350496 5.370601 5.699904 2.280966 1.542025 0.000000 4.219804 6.879756 2.450468 3.582901 5.835636 6.556167 7.583469 3.355774 1.522179 2.577426 0.000000 3.492458 6.819859 2.380508 2.388448 1.452819 2.454764 3.604749 1.537210 3.575590 3.581339 4.725977 0.000000 2.777002 4.561653 2.457446 2.435481 2.938752 3.222604 4.456856 1.539549 3.181536 3.039629 3.616607 2.555887 0.000000 5.730397 7.811918 3.819757 4.499515 7.100165 7.904379 8.690811 4.644161 2.542439 3.175295 1.532528 6.045149 4.921770 0.000000 1.764924 4.013056 3.041091 3.751263 3.725367 3.596272 5.306952 2.594429 3.930352 4.197335 3.982881 3.289822 1.400109 5.390262 0.000000 4.045116 4.014735 3.611136 2.748121 3.395709 3.582937 4.235762 2.531474 3.962979 3.302565 4.321408 3.494805 1.397979 5.353250 2.387569 0.000000 6.281568 7.898847 4.992601 5.837149 8.282075 8.935664 9.871850 5.821806 3.904321 4.567982 2.543848 7.250378 5.802075 1.529875 5.992645 6.176938 0.000000 2.682648 2.720421 4.380666 4.864575 4.697119 4.260903 5.897424 3.875042 5.098997 5.234437 4.891284 4.547709 2.441501 6.156128 1.392591 2.774832 6.501324 0.000000 4.543689 2.729577 4.800272 4.129434 4.434463 4.247518 4.938238 3.832798 5.125934 4.539240 5.177281 4.698950 2.442448 6.126292 2.781455 1.389898 6.677791 2.421937 0.000000 5.586477 7.152154 4.560484 3.184136 1.346005 2.211191 1.324923 3.292642 5.344584 4.611295 6.549041 2.524455 3.785600 7.642342 4.793148 3.818547 8.904383 5.650584 4.836711 0.000000 3.984369 1.761976 5.088663 4.993909 4.978866 4.537656 5.720902 4.337872 5.585196 5.353997 5.404319 5.111439 2.799708 6.474537 2.392627 2.387044 6.813375 1.388567 1.388295 5.652178 0.000000 5.458401 6.225963 5.586305 4.669077 2.095118 1.320679 1.362344 4.290231 6.593917 6.034447 7.525046 3.491276 4.106487 8.775832 4.624279 4.050378 9.833794 5.077123 4.550384 2.102760 5.031900 0.000000 4.899979 8.327590 2.046425 2.968285 5.281887 6.332593 7.072320 3.078842 1.092994 2.187202 2.161385 4.032572 4.170048 2.779957 4.892693 4.983808 4.202231 6.117387 6.192377 5.835357 6.661160 7.265412 0.000000 5.151386 6.319880 3.014903 2.086333 4.812860 5.654983 5.963512 2.791879 2.193442 1.094733 2.614723 4.229753 2.986520 3.035979 4.093204 2.894613 4.215965 4.888019 3.926560 5.042832 4.798091 6.236510 3.017712 0.000000 5.993859 7.970843 3.177959 2.050688 4.958418 6.101380 6.123380 3.170096 2.215753 1.088859 3.273866 4.245850 4.073816 3.471273 5.272470 4.215586 4.939504 6.309150 5.444593 4.994770 6.360909 6.655033 2.385682 1.784162 0.000000 3.914802 7.236939 2.632411 4.309665 6.208249 6.850564 8.122332 3.795725 2.135225 3.492830 1.095120 4.974879 4.073592 2.162738 4.128808 5.000983 2.777949 5.054666 5.801263 7.076936 5.802954 7.938138 2.495132 3.660102 4.178631 0.000000 3.842275 5.818639 2.708447 3.591915 5.632646 6.177262 7.262471 3.246812 2.142872 2.768411 1.096095 4.702559 3.029202 2.170501 3.280290 3.590982 2.787405 3.988204 4.254750 6.367519 4.407304 7.100831 3.056384 2.449428 3.655305 1.762794 0.000000 2.830544 6.822691 2.607261 3.326323 2.066472 2.552708 4.225320 2.165617 4.009208 4.348294 4.966066 1.087131 2.862423 6.399786 3.115731 4.014776 7.482172 4.364569 5.053654 3.335966 5.177302 3.793272 4.443950 4.954419 5.095655 4.990338 4.924090 0.000000 4.322187 7.863312 2.623075 2.535292 2.084300 3.277198 3.986103 2.139410 3.634751 3.651289 4.982953 1.089426 3.473965 6.175734 4.287267 4.342618 7.499083 5.588444 5.630018 2.751056 6.137257 4.147386 3.803845 4.504375 4.069028 5.224267 5.178251 1.776792 0.000000 6.237500 7.724807 4.145777 4.244950 7.032041 7.879527 8.402016 4.685308 2.781142 2.834736 2.165754 6.135572 4.927481 1.096603 5.609703 5.089537 2.157391 6.317172 5.856474 7.397385 6.410546 8.612902 3.108201 2.488063 2.965143 3.069353 2.524284 6.651539 6.258072 0.000000 6.265608 8.828345 4.080654 4.852408 7.482366 8.398303 9.137167 5.064016 2.762979 3.534252 2.157566 6.328577 5.613059 1.096733 6.127529 6.150109 2.161105 7.023110 7.045448 7.998390 7.424122 9.295984 2.549681 3.676270 3.582951 2.505880 3.069399 6.682211 6.279166 1.756072 0.000000 4.911713 4.865300 3.854651 2.337704 3.399484 3.856872 3.933273 2.690877 3.991727 2.950225 4.570737 3.615780 2.138433 5.417405 3.368503 1.081853 6.392700 3.856639 2.135959 3.455253 3.366321 4.103736 4.917986 2.561228 3.662770 5.391624 3.996556 4.374346 4.266409 4.973057 6.135656 0.000000 6.088064 7.026543 5.175001 5.888022 8.194319 8.716556 9.678257 5.811456 4.228069 4.716526 2.808940 7.289543 5.506424 2.178084 5.602527 5.734617 1.095160 5.898769 6.030703 8.822713 6.093917 9.566268 4.762795 4.148859 5.231193 3.141266 2.606113 7.510664 7.682987 2.520398 3.078057 6.036982 0.000000 6.120798 8.233772 5.126698 6.346754 8.591020 9.195815 10.331591 6.127067 4.219473 5.173379 2.804973 7.458373 6.135282 2.177971 6.127855 6.703058 1.095135 6.657004 7.200909 9.340209 7.161744 10.194145 4.419481 4.961103 5.609869 2.591795 3.142471 7.542636 7.704909 3.075239 2.523723 7.035169 1.768144 0.000000 7.369786 8.740747 5.924215 6.585167 9.179529 9.888824 10.690468 6.729417 4.716391 5.229030 3.498706 8.167784 6.760508 2.181017 7.032493 7.026428 1.094265 7.510966 7.508998 9.712060 7.724817 10.736231 4.883915 4.850349 5.416427 3.782290 3.794183 8.463816 8.348757 2.498847 2.504137 7.138702 1.768687 1.768820 0.000000 2.788029 2.862684 5.074356 5.839833 5.502217 4.932142 6.740477 4.745746 5.848003 6.165578 5.493902 5.301110 3.418251 6.763004 2.152921 3.856416 6.937858 1.081620 3.402876 6.541653 2.153851 5.789573 6.819934 5.843116 7.251420 5.474329 4.614463 4.929948 6.337711 7.043221 7.618566 4.938197 6.309267 6.952467 7.965085 0.000000 5.625611 2.879075 5.708161 4.729318 5.102108 4.913549 5.196843 4.684600 5.888726 5.093620 5.939535 5.531049 3.419779 6.712972 3.863705 2.153252 7.227238 3.403791 1.082280 5.259171 2.154535 4.953890 6.938084 4.369048 5.876632 6.658695 5.017894 5.986155 6.403278 6.295128 7.653396 2.466804 6.524833 7.854051 7.959630 4.299065 0.000000 6.158988 7.871490 4.587192 2.938581 2.131797 3.237354 2.155048 3.445079 5.151019 4.283831 6.474925 2.849479 4.225314 7.419039 5.390887 4.229906 8.775405 6.344244 5.375545 1.078567 6.319538 3.160941 5.502115 4.823743 4.441326 7.073235 6.429321 3.816439 2.714249 7.100786 7.672271 3.648149 8.790060 9.265324 9.502807 7.285014 5.738707 0.000000 6.001515 6.151885 6.510910 5.664754 3.136208 2.101176 2.155325 5.230064 7.538778 6.990054 8.370811 4.478515 4.833491 9.637869 5.154157 4.670644 10.614699 5.357234 4.884570 3.144692 5.221280 1.079380 8.258336 7.100471 7.646976 8.760593 7.859485 4.644035 5.182036 9.475546 10.215751 4.816535 10.269168 10.964793 11.531953 5.955197 5.186458 4.174569 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2582817 0.2071246 0.1478183 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= 2.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.17D-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= 618 618 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27163480974 -1817.27163481 1 1.811339826918e+03 -8.637917299109e+03 2.828492728926e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. 12064 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 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= 2.12D+02 6.01D+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= 3.40D+01 1.05D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 2.95D-01 4.23D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.62D-03 3.15D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 4.58D-06 1.93D-04. 106 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 9.18D-09 9.59D-06. 46 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.35D-11 3.01D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 1.57D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 740 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.656 -31.420 313.620 21.669 5.348 293.726 290.640 -39.908 347.451 30.355 8.651 351.885 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT136947.900S Sat Sep 11 03:45:19 2021 2.41277735e+00 -7.02908325e-01 -8.26661979e-01 2.76656396e+02 -3.14195797e+01 3.13619960e+02 2.16687529e+01 5.34790363e+00 2.93726062e+02 -6.7299 -0.0013 -0.0012 -0.0008 8.0192 9.1006 18.6861 26.2353 40.9578 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 17.9045 25.9729 40.8715 46.7158 58.0658 79.5531 96.8615 102.0564 130.7098 155.4568 164.9463 170.3835 174.0852 207.3618 237.0680 254.0483 277.8262 290.1110 332.7897 342.4974 354.1197 401.4700 410.3007 439.1906 464.4682 479.7187 507.3495 534.9513 567.7923 628.7224 665.1289 682.4148 691.2434 700.0596 737.6344 747.2560 764.0443 776.7324 811.6702 841.9548 859.0048 878.1762 884.1258 887.7708 901.3666 904.0853 920.1355 947.0514 989.6570 1001.2591 1003.6372 1017.4517 1030.0017 1033.1329 1050.1566 1062.4983 1086.5697 1089.8733 1117.4819 1137.9813 1141.4860 1165.0780 1173.1585 1180.2054 1202.9015 1226.5891 1238.4061 1246.8581 1271.9709 1287.7387 1291.3820 1300.8119 1307.8640 1329.9687 1333.0555 1356.7344 1368.6722 1381.0541 1389.5196 1393.2747 1405.3548 1409.3208 1413.7999 1462.0300 1475.4950 1479.0770 1485.2596 1486.1102 1494.7587 1499.7012 1513.9559 1532.6736 1593.1281 1619.6768 3006.4902 3013.0824 3022.1197 3030.2934 3034.3723 3051.7086 3068.4138 3076.6972 3078.7130 3104.6807 3127.5010 3170.9483 3200.0576 3212.4869 3213.7122 3248.8734 3263.9500 4.9522 7.6636 6.7463 6.0340 5.6307 2.6442 2.4850 2.8427 3.6574 4.2698 6.7458 5.7858 5.7519 12.9482 5.1276 1.1992 5.0184 8.0619 3.3976 8.2434 4.5268 9.8174 2.3422 4.7233 3.1944 2.6613 6.0701 6.1625 4.8868 3.9852 3.9352 5.5522 3.6974 4.3824 5.6395 3.8644 1.1709 5.5189 8.6299 1.4233 2.0617 1.4889 2.1306 1.4415 1.4239 1.6079 2.1488 6.9900 1.4318 2.0671 3.0341 4.6410 5.8320 2.6680 3.2431 3.2021 4.0174 2.4303 2.8992 2.2129 2.0053 1.7413 1.8138 2.2484 2.6185 1.7433 2.1222 1.6323 1.2722 2.3986 1.5264 1.2629 6.0255 1.4446 1.7766 1.3573 1.2207 1.4889 2.6000 1.5293 2.5100 1.2694 1.5600 1.5244 1.0586 2.0476 1.0625 1.0462 2.3888 1.0934 1.0909 3.7679 7.6107 6.3539 1.0581 1.0369 1.0596 1.0955 1.0735 1.0904 1.1005 1.1031 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-0.000004256 0.000001883 -0.000002358 0.000001348 -0.000000329 0.000001702 -0.000002209 -0.000001389 0.000003046 -0.000003565 0.000000466 0.000002294 -0.000004240 -0.000004070 0.000000442 0.000002843 0.000000773 -0.000001150 0.000002843 0.000002482 -0.000002014 0.000001770 0.000000925 -0.000002359 0.000003850 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 11-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_RR/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_RR CONF11 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 2180.8664882118 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 -0.0482595134 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384169 0.000000 3.037939 6.811480 0.000000 4.587062 6.705565 2.248551 0.000000 4.308853 6.560519 3.680832 2.955346 0.000000 4.208778 5.924416 4.514020 4.052523 1.360899 0.000000 6.231257 6.997686 5.680760 4.307869 2.189801 2.257830 0.000000 3.206068 6.099771 1.413182 1.416198 2.481355 3.343016 4.341541 0.000000 4.191433 7.242919 1.453399 2.352817 4.731192 5.667095 6.493410 2.327478 0.000000 4.976095 6.995234 2.351133 1.438840 4.350496 5.370601 5.699904 2.280966 1.542025 0.000000 4.219804 6.879756 2.450468 3.582901 5.835636 6.556167 7.583469 3.355774 1.522179 2.577426 0.000000 3.492458 6.819859 2.380508 2.388448 1.452819 2.454764 3.604749 1.537210 3.575590 3.581339 4.725977 0.000000 2.777002 4.561653 2.457446 2.435481 2.938752 3.222604 4.456856 1.539549 3.181536 3.039629 3.616607 2.555887 0.000000 5.730397 7.811918 3.819757 4.499515 7.100165 7.904379 8.690811 4.644161 2.542439 3.175295 1.532528 6.045149 4.921770 0.000000 1.764924 4.013056 3.041091 3.751263 3.725367 3.596272 5.306952 2.594429 3.930352 4.197335 3.982881 3.289822 1.400109 5.390262 0.000000 4.045116 4.014735 3.611136 2.748121 3.395709 3.582937 4.235762 2.531474 3.962979 3.302565 4.321408 3.494805 1.397979 5.353250 2.387569 0.000000 6.281568 7.898847 4.992601 5.837149 8.282075 8.935664 9.871850 5.821806 3.904321 4.567982 2.543848 7.250378 5.802075 1.529875 5.992645 6.176938 0.000000 2.682648 2.720421 4.380666 4.864575 4.697119 4.260903 5.897424 3.875042 5.098997 5.234437 4.891284 4.547709 2.441501 6.156128 1.392591 2.774832 6.501324 0.000000 4.543689 2.729577 4.800272 4.129434 4.434463 4.247518 4.938238 3.832798 5.125934 4.539240 5.177281 4.698950 2.442448 6.126292 2.781455 1.389898 6.677791 2.421937 0.000000 5.586477 7.152154 4.560484 3.184136 1.346005 2.211191 1.324923 3.292642 5.344584 4.611295 6.549041 2.524455 3.785600 7.642342 4.793148 3.818547 8.904383 5.650584 4.836711 0.000000 3.984369 1.761976 5.088663 4.993909 4.978866 4.537656 5.720902 4.337872 5.585196 5.353997 5.404319 5.111439 2.799708 6.474537 2.392627 2.387044 6.813375 1.388567 1.388295 5.652178 0.000000 5.458401 6.225963 5.586305 4.669077 2.095118 1.320679 1.362344 4.290231 6.593917 6.034447 7.525046 3.491276 4.106487 8.775832 4.624279 4.050378 9.833794 5.077123 4.550384 2.102760 5.031900 0.000000 4.899979 8.327590 2.046425 2.968285 5.281887 6.332593 7.072320 3.078842 1.092994 2.187202 2.161385 4.032572 4.170048 2.779957 4.892693 4.983808 4.202231 6.117387 6.192377 5.835357 6.661160 7.265412 0.000000 5.151386 6.319880 3.014903 2.086333 4.812860 5.654983 5.963512 2.791879 2.193442 1.094733 2.614723 4.229753 2.986520 3.035979 4.093204 2.894613 4.215965 4.888019 3.926560 5.042832 4.798091 6.236510 3.017712 0.000000 5.993859 7.970843 3.177959 2.050688 4.958418 6.101380 6.123380 3.170096 2.215753 1.088859 3.273866 4.245850 4.073816 3.471273 5.272470 4.215586 4.939504 6.309150 5.444593 4.994770 6.360909 6.655033 2.385682 1.784162 0.000000 3.914802 7.236939 2.632411 4.309665 6.208249 6.850564 8.122332 3.795725 2.135225 3.492830 1.095120 4.974879 4.073592 2.162738 4.128808 5.000983 2.777949 5.054666 5.801263 7.076936 5.802954 7.938138 2.495132 3.660102 4.178631 0.000000 3.842275 5.818639 2.708447 3.591915 5.632646 6.177262 7.262471 3.246812 2.142872 2.768411 1.096095 4.702559 3.029202 2.170501 3.280290 3.590982 2.787405 3.988204 4.254750 6.367519 4.407304 7.100831 3.056384 2.449428 3.655305 1.762794 0.000000 2.830544 6.822691 2.607261 3.326323 2.066472 2.552708 4.225320 2.165617 4.009208 4.348294 4.966066 1.087131 2.862423 6.399786 3.115731 4.014776 7.482172 4.364569 5.053654 3.335966 5.177302 3.793272 4.443950 4.954419 5.095655 4.990338 4.924090 0.000000 4.322187 7.863312 2.623075 2.535292 2.084300 3.277198 3.986103 2.139410 3.634751 3.651289 4.982953 1.089426 3.473965 6.175734 4.287267 4.342618 7.499083 5.588444 5.630018 2.751056 6.137257 4.147386 3.803845 4.504375 4.069028 5.224267 5.178251 1.776792 0.000000 6.237500 7.724807 4.145777 4.244950 7.032041 7.879527 8.402016 4.685308 2.781142 2.834736 2.165754 6.135572 4.927481 1.096603 5.609703 5.089537 2.157391 6.317172 5.856474 7.397385 6.410546 8.612902 3.108201 2.488063 2.965143 3.069353 2.524284 6.651539 6.258072 0.000000 6.265608 8.828345 4.080654 4.852408 7.482366 8.398303 9.137167 5.064016 2.762979 3.534252 2.157566 6.328577 5.613059 1.096733 6.127529 6.150109 2.161105 7.023110 7.045448 7.998390 7.424122 9.295984 2.549681 3.676270 3.582951 2.505880 3.069399 6.682211 6.279166 1.756072 0.000000 4.911713 4.865300 3.854651 2.337704 3.399484 3.856872 3.933273 2.690877 3.991727 2.950225 4.570737 3.615780 2.138433 5.417405 3.368503 1.081853 6.392700 3.856639 2.135959 3.455253 3.366321 4.103736 4.917986 2.561228 3.662770 5.391624 3.996556 4.374346 4.266409 4.973057 6.135656 0.000000 6.088064 7.026543 5.175001 5.888022 8.194319 8.716556 9.678257 5.811456 4.228069 4.716526 2.808940 7.289543 5.506424 2.178084 5.602527 5.734617 1.095160 5.898769 6.030703 8.822713 6.093917 9.566268 4.762795 4.148859 5.231193 3.141266 2.606113 7.510664 7.682987 2.520398 3.078057 6.036982 0.000000 6.120798 8.233772 5.126698 6.346754 8.591020 9.195815 10.331591 6.127067 4.219473 5.173379 2.804973 7.458373 6.135282 2.177971 6.127855 6.703058 1.095135 6.657004 7.200909 9.340209 7.161744 10.194145 4.419481 4.961103 5.609869 2.591795 3.142471 7.542636 7.704909 3.075239 2.523723 7.035169 1.768144 0.000000 7.369786 8.740747 5.924215 6.585167 9.179529 9.888824 10.690468 6.729417 4.716391 5.229030 3.498706 8.167784 6.760508 2.181017 7.032493 7.026428 1.094265 7.510966 7.508998 9.712060 7.724817 10.736231 4.883915 4.850349 5.416427 3.782290 3.794183 8.463816 8.348757 2.498847 2.504137 7.138702 1.768687 1.768820 0.000000 2.788029 2.862684 5.074356 5.839833 5.502217 4.932142 6.740477 4.745746 5.848003 6.165578 5.493902 5.301110 3.418251 6.763004 2.152921 3.856416 6.937858 1.081620 3.402876 6.541653 2.153851 5.789573 6.819934 5.843116 7.251420 5.474329 4.614463 4.929948 6.337711 7.043221 7.618566 4.938197 6.309267 6.952467 7.965085 0.000000 5.625611 2.879075 5.708161 4.729318 5.102108 4.913549 5.196843 4.684600 5.888726 5.093620 5.939535 5.531049 3.419779 6.712972 3.863705 2.153252 7.227238 3.403791 1.082280 5.259171 2.154535 4.953890 6.938084 4.369048 5.876632 6.658695 5.017894 5.986155 6.403278 6.295128 7.653396 2.466804 6.524833 7.854051 7.959630 4.299065 0.000000 6.158988 7.871490 4.587192 2.938581 2.131797 3.237354 2.155048 3.445079 5.151019 4.283831 6.474925 2.849479 4.225314 7.419039 5.390887 4.229906 8.775405 6.344244 5.375545 1.078567 6.319538 3.160941 5.502115 4.823743 4.441326 7.073235 6.429321 3.816439 2.714249 7.100786 7.672271 3.648149 8.790060 9.265324 9.502807 7.285014 5.738707 0.000000 6.001515 6.151885 6.510910 5.664754 3.136208 2.101176 2.155325 5.230064 7.538778 6.990054 8.370811 4.478515 4.833491 9.637869 5.154157 4.670644 10.614699 5.357234 4.884570 3.144692 5.221280 1.079380 8.258336 7.100471 7.646976 8.760593 7.859485 4.644035 5.182036 9.475546 10.215751 4.816535 10.269168 10.964793 11.531953 5.955197 5.186458 4.174569 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2582817 0.2071246 0.1478183 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= 2.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.17D-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= 618 618 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27163480979 -1817.27163480979 -0.000000000002 -1817.27163480967 0.000000000122 -1817.27163481 3 1.811339827691e+03 -8.637917297877e+03 2.828492726921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT2838.300S Sat Sep 11 03:48:33 2021 GINC-COPERNICIO PAULAPLA 11-Sep-2021 0 Wavefunction propiconazole_RR CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2716348 RMSD=2.724e-10 Dipole=-2.3754245,0.5426699,-1.0304413 Quadrupole=-2.6934893,1.0462862,1.6472031,-7.9334323,5.9614028,0.4495659 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.5229538287 -0.573464171 2.6517964112 0 1.7650994777 -4.2321963205 -0.5681059326 0 -1.7634353519 1.4433900569 0.7484895449 0 -0.6947546247 1.9781035294 -1.1562378073 0 1.8082179109 2.257836346 0.3900303076 0 2.7477030778 1.4205851161 0.9081264256 0 3.5700108738 2.5213528378 -0.8834980403 0 -0.5002493667 1.3897069099 0.1171724097 0 -2.7945754186 1.3876698164 -0.2742582133 0 -2.0059238927 1.570845315 -1.5866293874 0 -3.5774244287 0.0853382691 -0.1842108726 0 0.453664755 2.2942093275 0.9140019346 0 0.0328822943 -0.0482621811 -0.0178386523 0 -4.7521533591 0.033102117 -1.1670253812 0 0.0642349847 -0.9702256208 1.0353971265 0 0.5782226743 -0.4560048867 -1.2387792073 0 -5.5418655917 -1.2728367303 -1.0602780587 0 0.5865027429 -2.2514079291 0.8769125791 0 1.1103515728 -1.7259018746 -1.4285605947 0 2.3161687737 2.8978245814 -0.6796096944 0 1.1016611977 -2.6131136527 -0.3607865478 0 3.7839118052 1.6178068127 0.1134139363 0 -3.4519060179 2.2409586658 -0.0886526243 0 -1.9434582208 0.6344471609 -2.1502758956 0 -2.4017633244 2.3570059138 -2.2276267181 0 -3.9491796799 -0.0207347964 0.8404034586 0 -2.892901201 -0.7509224005 -0.3672991467 0 0.4862768547 1.9771472524 1.9533580386 0 0.0728323678 3.3133450149 0.8576252706 0 -4.3839306945 0.1520364944 -2.1930882621 0 -5.4186119594 0.8831453148 -0.9770681443 0 0.5865303371 0.245447762 -2.0623691622 0 -4.9043778149 -2.1369497932 -1.2754371026 0 -5.9505887734 -1.4041907185 -0.0528000579 0 -6.3784860077 -1.2912363491 -1.7653622985 0 0.5966568419 -2.9453784006 1.7064926939 0 1.5239612674 -2.0131467632 -2.3865515666 0 1.747603208 3.6090039226 -1.2577647633 0 4.7198865064 1.1000144944 0.257996387 Gaussian 16 11-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_RR/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_RR CONF11 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 2180.8664882118 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 -0.0482595134 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384169 0.000000 3.037939 6.811480 0.000000 4.587062 6.705565 2.248551 0.000000 4.308853 6.560519 3.680832 2.955346 0.000000 4.208778 5.924416 4.514020 4.052523 1.360899 0.000000 6.231257 6.997686 5.680760 4.307869 2.189801 2.257830 0.000000 3.206068 6.099771 1.413182 1.416198 2.481355 3.343016 4.341541 0.000000 4.191433 7.242919 1.453399 2.352817 4.731192 5.667095 6.493410 2.327478 0.000000 4.976095 6.995234 2.351133 1.438840 4.350496 5.370601 5.699904 2.280966 1.542025 0.000000 4.219804 6.879756 2.450468 3.582901 5.835636 6.556167 7.583469 3.355774 1.522179 2.577426 0.000000 3.492458 6.819859 2.380508 2.388448 1.452819 2.454764 3.604749 1.537210 3.575590 3.581339 4.725977 0.000000 2.777002 4.561653 2.457446 2.435481 2.938752 3.222604 4.456856 1.539549 3.181536 3.039629 3.616607 2.555887 0.000000 5.730397 7.811918 3.819757 4.499515 7.100165 7.904379 8.690811 4.644161 2.542439 3.175295 1.532528 6.045149 4.921770 0.000000 1.764924 4.013056 3.041091 3.751263 3.725367 3.596272 5.306952 2.594429 3.930352 4.197335 3.982881 3.289822 1.400109 5.390262 0.000000 4.045116 4.014735 3.611136 2.748121 3.395709 3.582937 4.235762 2.531474 3.962979 3.302565 4.321408 3.494805 1.397979 5.353250 2.387569 0.000000 6.281568 7.898847 4.992601 5.837149 8.282075 8.935664 9.871850 5.821806 3.904321 4.567982 2.543848 7.250378 5.802075 1.529875 5.992645 6.176938 0.000000 2.682648 2.720421 4.380666 4.864575 4.697119 4.260903 5.897424 3.875042 5.098997 5.234437 4.891284 4.547709 2.441501 6.156128 1.392591 2.774832 6.501324 0.000000 4.543689 2.729577 4.800272 4.129434 4.434463 4.247518 4.938238 3.832798 5.125934 4.539240 5.177281 4.698950 2.442448 6.126292 2.781455 1.389898 6.677791 2.421937 0.000000 5.586477 7.152154 4.560484 3.184136 1.346005 2.211191 1.324923 3.292642 5.344584 4.611295 6.549041 2.524455 3.785600 7.642342 4.793148 3.818547 8.904383 5.650584 4.836711 0.000000 3.984369 1.761976 5.088663 4.993909 4.978866 4.537656 5.720902 4.337872 5.585196 5.353997 5.404319 5.111439 2.799708 6.474537 2.392627 2.387044 6.813375 1.388567 1.388295 5.652178 0.000000 5.458401 6.225963 5.586305 4.669077 2.095118 1.320679 1.362344 4.290231 6.593917 6.034447 7.525046 3.491276 4.106487 8.775832 4.624279 4.050378 9.833794 5.077123 4.550384 2.102760 5.031900 0.000000 4.899979 8.327590 2.046425 2.968285 5.281887 6.332593 7.072320 3.078842 1.092994 2.187202 2.161385 4.032572 4.170048 2.779957 4.892693 4.983808 4.202231 6.117387 6.192377 5.835357 6.661160 7.265412 0.000000 5.151386 6.319880 3.014903 2.086333 4.812860 5.654983 5.963512 2.791879 2.193442 1.094733 2.614723 4.229753 2.986520 3.035979 4.093204 2.894613 4.215965 4.888019 3.926560 5.042832 4.798091 6.236510 3.017712 0.000000 5.993859 7.970843 3.177959 2.050688 4.958418 6.101380 6.123380 3.170096 2.215753 1.088859 3.273866 4.245850 4.073816 3.471273 5.272470 4.215586 4.939504 6.309150 5.444593 4.994770 6.360909 6.655033 2.385682 1.784162 0.000000 3.914802 7.236939 2.632411 4.309665 6.208249 6.850564 8.122332 3.795725 2.135225 3.492830 1.095120 4.974879 4.073592 2.162738 4.128808 5.000983 2.777949 5.054666 5.801263 7.076936 5.802954 7.938138 2.495132 3.660102 4.178631 0.000000 3.842275 5.818639 2.708447 3.591915 5.632646 6.177262 7.262471 3.246812 2.142872 2.768411 1.096095 4.702559 3.029202 2.170501 3.280290 3.590982 2.787405 3.988204 4.254750 6.367519 4.407304 7.100831 3.056384 2.449428 3.655305 1.762794 0.000000 2.830544 6.822691 2.607261 3.326323 2.066472 2.552708 4.225320 2.165617 4.009208 4.348294 4.966066 1.087131 2.862423 6.399786 3.115731 4.014776 7.482172 4.364569 5.053654 3.335966 5.177302 3.793272 4.443950 4.954419 5.095655 4.990338 4.924090 0.000000 4.322187 7.863312 2.623075 2.535292 2.084300 3.277198 3.986103 2.139410 3.634751 3.651289 4.982953 1.089426 3.473965 6.175734 4.287267 4.342618 7.499083 5.588444 5.630018 2.751056 6.137257 4.147386 3.803845 4.504375 4.069028 5.224267 5.178251 1.776792 0.000000 6.237500 7.724807 4.145777 4.244950 7.032041 7.879527 8.402016 4.685308 2.781142 2.834736 2.165754 6.135572 4.927481 1.096603 5.609703 5.089537 2.157391 6.317172 5.856474 7.397385 6.410546 8.612902 3.108201 2.488063 2.965143 3.069353 2.524284 6.651539 6.258072 0.000000 6.265608 8.828345 4.080654 4.852408 7.482366 8.398303 9.137167 5.064016 2.762979 3.534252 2.157566 6.328577 5.613059 1.096733 6.127529 6.150109 2.161105 7.023110 7.045448 7.998390 7.424122 9.295984 2.549681 3.676270 3.582951 2.505880 3.069399 6.682211 6.279166 1.756072 0.000000 4.911713 4.865300 3.854651 2.337704 3.399484 3.856872 3.933273 2.690877 3.991727 2.950225 4.570737 3.615780 2.138433 5.417405 3.368503 1.081853 6.392700 3.856639 2.135959 3.455253 3.366321 4.103736 4.917986 2.561228 3.662770 5.391624 3.996556 4.374346 4.266409 4.973057 6.135656 0.000000 6.088064 7.026543 5.175001 5.888022 8.194319 8.716556 9.678257 5.811456 4.228069 4.716526 2.808940 7.289543 5.506424 2.178084 5.602527 5.734617 1.095160 5.898769 6.030703 8.822713 6.093917 9.566268 4.762795 4.148859 5.231193 3.141266 2.606113 7.510664 7.682987 2.520398 3.078057 6.036982 0.000000 6.120798 8.233772 5.126698 6.346754 8.591020 9.195815 10.331591 6.127067 4.219473 5.173379 2.804973 7.458373 6.135282 2.177971 6.127855 6.703058 1.095135 6.657004 7.200909 9.340209 7.161744 10.194145 4.419481 4.961103 5.609869 2.591795 3.142471 7.542636 7.704909 3.075239 2.523723 7.035169 1.768144 0.000000 7.369786 8.740747 5.924215 6.585167 9.179529 9.888824 10.690468 6.729417 4.716391 5.229030 3.498706 8.167784 6.760508 2.181017 7.032493 7.026428 1.094265 7.510966 7.508998 9.712060 7.724817 10.736231 4.883915 4.850349 5.416427 3.782290 3.794183 8.463816 8.348757 2.498847 2.504137 7.138702 1.768687 1.768820 0.000000 2.788029 2.862684 5.074356 5.839833 5.502217 4.932142 6.740477 4.745746 5.848003 6.165578 5.493902 5.301110 3.418251 6.763004 2.152921 3.856416 6.937858 1.081620 3.402876 6.541653 2.153851 5.789573 6.819934 5.843116 7.251420 5.474329 4.614463 4.929948 6.337711 7.043221 7.618566 4.938197 6.309267 6.952467 7.965085 0.000000 5.625611 2.879075 5.708161 4.729318 5.102108 4.913549 5.196843 4.684600 5.888726 5.093620 5.939535 5.531049 3.419779 6.712972 3.863705 2.153252 7.227238 3.403791 1.082280 5.259171 2.154535 4.953890 6.938084 4.369048 5.876632 6.658695 5.017894 5.986155 6.403278 6.295128 7.653396 2.466804 6.524833 7.854051 7.959630 4.299065 0.000000 6.158988 7.871490 4.587192 2.938581 2.131797 3.237354 2.155048 3.445079 5.151019 4.283831 6.474925 2.849479 4.225314 7.419039 5.390887 4.229906 8.775405 6.344244 5.375545 1.078567 6.319538 3.160941 5.502115 4.823743 4.441326 7.073235 6.429321 3.816439 2.714249 7.100786 7.672271 3.648149 8.790060 9.265324 9.502807 7.285014 5.738707 0.000000 6.001515 6.151885 6.510910 5.664754 3.136208 2.101176 2.155325 5.230064 7.538778 6.990054 8.370811 4.478515 4.833491 9.637869 5.154157 4.670644 10.614699 5.357234 4.884570 3.144692 5.221280 1.079380 8.258336 7.100471 7.646976 8.760593 7.859485 4.644035 5.182036 9.475546 10.215751 4.816535 10.269168 10.964793 11.531953 5.955197 5.186458 4.174569 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2582817 0.2071246 0.1478183 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= 2.11D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.17D-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= 618 618 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27163480979 -1817.27163480976 0.000000000022 -1817.27163480966 0.000000000107 -1817.27163481 3 1.811339827691e+03 -8.637917297877e+03 2.828492726921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9935 248.29 0.0024 0.000 88 90 0.41468 89 90 -0.13314 89 91 0.53511 -1817.08812785 2 Singlet-A 5.4493 227.52 0.1167 0.000 87 90 0.11874 88 91 -0.26320 89 90 0.61895 89 91 0.11332 3 Singlet-A 5.5380 223.88 0.0102 0.000 86 90 0.14934 87 90 0.63990 88 90 -0.22978 4 Singlet-A 5.6584 219.12 0.0107 0.000 87 91 0.63612 88 91 -0.26397 5 Singlet-A 5.7472 215.73 0.0040 0.000 89 92 0.32670 89 93 0.60457 6 Singlet-A 5.8324 212.58 0.0845 0.000 86 90 0.53074 86 91 -0.10851 87 90 -0.20397 87 91 -0.13872 88 90 -0.25190 88 91 -0.14319 89 91 0.21074 7 Singlet-A 5.8999 210.15 0.0561 0.000 86 90 0.17269 86 91 0.48304 87 91 -0.17947 88 90 0.19209 88 91 -0.31672 89 90 -0.11477 89 91 -0.20326 8 Singlet-A 6.0002 206.63 0.0449 0.000 86 90 -0.10158 89 92 0.57720 89 93 -0.32265 9 Singlet-A 6.0174 206.04 0.0195 0.000 86 90 0.10780 87 93 0.10547 88 92 0.29426 88 93 0.56896 89 92 0.14778 10 Singlet-A 6.0886 203.63 0.2223 0.000 84 90 0.16157 85 90 0.44708 86 90 -0.26701 86 91 0.14067 87 91 -0.10030 88 90 -0.23061 88 91 -0.13699 88 93 0.12415 89 91 0.18223 89 92 -0.11318 PT60575S Sat Sep 11 04:53:08 2021 GINC-COPERNICIO PAULAPLA 11-Sep-2021 0 Electronic spectrum propiconazole_RR CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2716348 RMSD=2.935e-10 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.5229538287 -0.573464171 2.6517964112 0 1.7650994777 -4.2321963205 -0.5681059326 0 -1.7634353519 1.4433900569 0.7484895449 0 -0.6947546247 1.9781035294 -1.1562378073 0 1.8082179109 2.257836346 0.3900303076 0 2.7477030778 1.4205851161 0.9081264256 0 3.5700108738 2.5213528378 -0.8834980403 0 -0.5002493667 1.3897069099 0.1171724097 0 -2.7945754186 1.3876698164 -0.2742582133 0 -2.0059238927 1.570845315 -1.5866293874 0 -3.5774244287 0.0853382691 -0.1842108726 0 0.453664755 2.2942093275 0.9140019346 0 0.0328822943 -0.0482621811 -0.0178386523 0 -4.7521533591 0.033102117 -1.1670253812 0 0.0642349847 -0.9702256208 1.0353971265 0 0.5782226743 -0.4560048867 -1.2387792073 0 -5.5418655917 -1.2728367303 -1.0602780587 0 0.5865027429 -2.2514079291 0.8769125791 0 1.1103515728 -1.7259018746 -1.4285605947 0 2.3161687737 2.8978245814 -0.6796096944 0 1.1016611977 -2.6131136527 -0.3607865478 0 3.7839118052 1.6178068127 0.1134139363 0 -3.4519060179 2.2409586658 -0.0886526243 0 -1.9434582208 0.6344471609 -2.1502758956 0 -2.4017633244 2.3570059138 -2.2276267181 0 -3.9491796799 -0.0207347964 0.8404034586 0 -2.892901201 -0.7509224005 -0.3672991467 0 0.4862768547 1.9771472524 1.9533580386 0 0.0728323678 3.3133450149 0.8576252706 0 -4.3839306945 0.1520364944 -2.1930882621 0 -5.4186119594 0.8831453148 -0.9770681443 0 0.5865303371 0.245447762 -2.0623691622 0 -4.9043778149 -2.1369497932 -1.2754371026 0 -5.9505887734 -1.4041907185 -0.0528000579 0 -6.3784860077 -1.2912363491 -1.7653622985 0 0.5966568419 -2.9453784006 1.7064926939 0 1.5239612674 -2.0131467632 -2.3865515666 0 1.747603208 3.6090039226 -1.2577647633 0 4.7198865064 1.1000144944 0.257996387 Gaussian 16 11-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_RR/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_RR CONF11 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 2180.8664882118 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 -0.0482595134 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384169 0.000000 3.037939 6.811480 0.000000 4.587062 6.705565 2.248551 0.000000 4.308853 6.560519 3.680832 2.955346 0.000000 4.208778 5.924416 4.514020 4.052523 1.360899 0.000000 6.231257 6.997686 5.680760 4.307869 2.189801 2.257830 0.000000 3.206068 6.099771 1.413182 1.416198 2.481355 3.343016 4.341541 0.000000 4.191433 7.242919 1.453399 2.352817 4.731192 5.667095 6.493410 2.327478 0.000000 4.976095 6.995234 2.351133 1.438840 4.350496 5.370601 5.699904 2.280966 1.542025 0.000000 4.219804 6.879756 2.450468 3.582901 5.835636 6.556167 7.583469 3.355774 1.522179 2.577426 0.000000 3.492458 6.819859 2.380508 2.388448 1.452819 2.454764 3.604749 1.537210 3.575590 3.581339 4.725977 0.000000 2.777002 4.561653 2.457446 2.435481 2.938752 3.222604 4.456856 1.539549 3.181536 3.039629 3.616607 2.555887 0.000000 5.730397 7.811918 3.819757 4.499515 7.100165 7.904379 8.690811 4.644161 2.542439 3.175295 1.532528 6.045149 4.921770 0.000000 1.764924 4.013056 3.041091 3.751263 3.725367 3.596272 5.306952 2.594429 3.930352 4.197335 3.982881 3.289822 1.400109 5.390262 0.000000 4.045116 4.014735 3.611136 2.748121 3.395709 3.582937 4.235762 2.531474 3.962979 3.302565 4.321408 3.494805 1.397979 5.353250 2.387569 0.000000 6.281568 7.898847 4.992601 5.837149 8.282075 8.935664 9.871850 5.821806 3.904321 4.567982 2.543848 7.250378 5.802075 1.529875 5.992645 6.176938 0.000000 2.682648 2.720421 4.380666 4.864575 4.697119 4.260903 5.897424 3.875042 5.098997 5.234437 4.891284 4.547709 2.441501 6.156128 1.392591 2.774832 6.501324 0.000000 4.543689 2.729577 4.800272 4.129434 4.434463 4.247518 4.938238 3.832798 5.125934 4.539240 5.177281 4.698950 2.442448 6.126292 2.781455 1.389898 6.677791 2.421937 0.000000 5.586477 7.152154 4.560484 3.184136 1.346005 2.211191 1.324923 3.292642 5.344584 4.611295 6.549041 2.524455 3.785600 7.642342 4.793148 3.818547 8.904383 5.650584 4.836711 0.000000 3.984369 1.761976 5.088663 4.993909 4.978866 4.537656 5.720902 4.337872 5.585196 5.353997 5.404319 5.111439 2.799708 6.474537 2.392627 2.387044 6.813375 1.388567 1.388295 5.652178 0.000000 5.458401 6.225963 5.586305 4.669077 2.095118 1.320679 1.362344 4.290231 6.593917 6.034447 7.525046 3.491276 4.106487 8.775832 4.624279 4.050378 9.833794 5.077123 4.550384 2.102760 5.031900 0.000000 4.899979 8.327590 2.046425 2.968285 5.281887 6.332593 7.072320 3.078842 1.092994 2.187202 2.161385 4.032572 4.170048 2.779957 4.892693 4.983808 4.202231 6.117387 6.192377 5.835357 6.661160 7.265412 0.000000 5.151386 6.319880 3.014903 2.086333 4.812860 5.654983 5.963512 2.791879 2.193442 1.094733 2.614723 4.229753 2.986520 3.035979 4.093204 2.894613 4.215965 4.888019 3.926560 5.042832 4.798091 6.236510 3.017712 0.000000 5.993859 7.970843 3.177959 2.050688 4.958418 6.101380 6.123380 3.170096 2.215753 1.088859 3.273866 4.245850 4.073816 3.471273 5.272470 4.215586 4.939504 6.309150 5.444593 4.994770 6.360909 6.655033 2.385682 1.784162 0.000000 3.914802 7.236939 2.632411 4.309665 6.208249 6.850564 8.122332 3.795725 2.135225 3.492830 1.095120 4.974879 4.073592 2.162738 4.128808 5.000983 2.777949 5.054666 5.801263 7.076936 5.802954 7.938138 2.495132 3.660102 4.178631 0.000000 3.842275 5.818639 2.708447 3.591915 5.632646 6.177262 7.262471 3.246812 2.142872 2.768411 1.096095 4.702559 3.029202 2.170501 3.280290 3.590982 2.787405 3.988204 4.254750 6.367519 4.407304 7.100831 3.056384 2.449428 3.655305 1.762794 0.000000 2.830544 6.822691 2.607261 3.326323 2.066472 2.552708 4.225320 2.165617 4.009208 4.348294 4.966066 1.087131 2.862423 6.399786 3.115731 4.014776 7.482172 4.364569 5.053654 3.335966 5.177302 3.793272 4.443950 4.954419 5.095655 4.990338 4.924090 0.000000 4.322187 7.863312 2.623075 2.535292 2.084300 3.277198 3.986103 2.139410 3.634751 3.651289 4.982953 1.089426 3.473965 6.175734 4.287267 4.342618 7.499083 5.588444 5.630018 2.751056 6.137257 4.147386 3.803845 4.504375 4.069028 5.224267 5.178251 1.776792 0.000000 6.237500 7.724807 4.145777 4.244950 7.032041 7.879527 8.402016 4.685308 2.781142 2.834736 2.165754 6.135572 4.927481 1.096603 5.609703 5.089537 2.157391 6.317172 5.856474 7.397385 6.410546 8.612902 3.108201 2.488063 2.965143 3.069353 2.524284 6.651539 6.258072 0.000000 6.265608 8.828345 4.080654 4.852408 7.482366 8.398303 9.137167 5.064016 2.762979 3.534252 2.157566 6.328577 5.613059 1.096733 6.127529 6.150109 2.161105 7.023110 7.045448 7.998390 7.424122 9.295984 2.549681 3.676270 3.582951 2.505880 3.069399 6.682211 6.279166 1.756072 0.000000 4.911713 4.865300 3.854651 2.337704 3.399484 3.856872 3.933273 2.690877 3.991727 2.950225 4.570737 3.615780 2.138433 5.417405 3.368503 1.081853 6.392700 3.856639 2.135959 3.455253 3.366321 4.103736 4.917986 2.561228 3.662770 5.391624 3.996556 4.374346 4.266409 4.973057 6.135656 0.000000 6.088064 7.026543 5.175001 5.888022 8.194319 8.716556 9.678257 5.811456 4.228069 4.716526 2.808940 7.289543 5.506424 2.178084 5.602527 5.734617 1.095160 5.898769 6.030703 8.822713 6.093917 9.566268 4.762795 4.148859 5.231193 3.141266 2.606113 7.510664 7.682987 2.520398 3.078057 6.036982 0.000000 6.120798 8.233772 5.126698 6.346754 8.591020 9.195815 10.331591 6.127067 4.219473 5.173379 2.804973 7.458373 6.135282 2.177971 6.127855 6.703058 1.095135 6.657004 7.200909 9.340209 7.161744 10.194145 4.419481 4.961103 5.609869 2.591795 3.142471 7.542636 7.704909 3.075239 2.523723 7.035169 1.768144 0.000000 7.369786 8.740747 5.924215 6.585167 9.179529 9.888824 10.690468 6.729417 4.716391 5.229030 3.498706 8.167784 6.760508 2.181017 7.032493 7.026428 1.094265 7.510966 7.508998 9.712060 7.724817 10.736231 4.883915 4.850349 5.416427 3.782290 3.794183 8.463816 8.348757 2.498847 2.504137 7.138702 1.768687 1.768820 0.000000 2.788029 2.862684 5.074356 5.839833 5.502217 4.932142 6.740477 4.745746 5.848003 6.165578 5.493902 5.301110 3.418251 6.763004 2.152921 3.856416 6.937858 1.081620 3.402876 6.541653 2.153851 5.789573 6.819934 5.843116 7.251420 5.474329 4.614463 4.929948 6.337711 7.043221 7.618566 4.938197 6.309267 6.952467 7.965085 0.000000 5.625611 2.879075 5.708161 4.729318 5.102108 4.913549 5.196843 4.684600 5.888726 5.093620 5.939535 5.531049 3.419779 6.712972 3.863705 2.153252 7.227238 3.403791 1.082280 5.259171 2.154535 4.953890 6.938084 4.369048 5.876632 6.658695 5.017894 5.986155 6.403278 6.295128 7.653396 2.466804 6.524833 7.854051 7.959630 4.299065 0.000000 6.158988 7.871490 4.587192 2.938581 2.131797 3.237354 2.155048 3.445079 5.151019 4.283831 6.474925 2.849479 4.225314 7.419039 5.390887 4.229906 8.775405 6.344244 5.375545 1.078567 6.319538 3.160941 5.502115 4.823743 4.441326 7.073235 6.429321 3.816439 2.714249 7.100786 7.672271 3.648149 8.790060 9.265324 9.502807 7.285014 5.738707 0.000000 6.001515 6.151885 6.510910 5.664754 3.136208 2.101176 2.155325 5.230064 7.538778 6.990054 8.370811 4.478515 4.833491 9.637869 5.154157 4.670644 10.614699 5.357234 4.884570 3.144692 5.221280 1.079380 8.258336 7.100471 7.646976 8.760593 7.859485 4.644035 5.182036 9.475546 10.215751 4.816535 10.269168 10.964793 11.531953 5.955197 5.186458 4.174569 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2582817 0.2071246 0.1478183 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= 1.18D-06 NBF= 1027 NBsUse= 1023 1.00D-06 EigRej= 9.96D-07 NBFU= 1023 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= 1141 1141 1141 1141 1141 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27614487469 -1817.34207089369 -0.065926018995 -1817.34197936365 0.000091530037 -1817.34253231894 -0.000552955285 -1817.34256977992 -0.000037460984 -1817.34257433044 -0.000004550519 -1817.34257496936 -0.000000638920 -1817.34257501182 -0.000000042465 -1817.34257501756 -0.000000005735 -1817.34257501825 -0.000000000690 -1817.34257501784 0.000000000409 -1817.34257501816 -0.000000000324 -1817.34257501802 0.000000000144 -1817.34257502 13 1.811024825976e+03 -8.638045282667e+03 2.828864773218e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. PT59420.900S Sat Sep 11 05:55:16 2021 GINC-COPERNICIO PAULAPLA 11-Sep-2021 0 Single Point propiconazole_RR CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.342575 RMSD=1.495e-09 Dipole=-2.3372524,0.5711887,-1.0005489 Quadrupole=-2.7033149,1.0514814,1.6518335,-7.7452626,5.7647078,0.4526531 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.5229538287 -0.573464171 2.6517964112 0 1.7650994777 -4.2321963205 -0.5681059326 0 -1.7634353519 1.4433900569 0.7484895449 0 -0.6947546247 1.9781035294 -1.1562378073 0 1.8082179109 2.257836346 0.3900303076 0 2.7477030778 1.4205851161 0.9081264256 0 3.5700108738 2.5213528378 -0.8834980403 0 -0.5002493667 1.3897069099 0.1171724097 0 -2.7945754186 1.3876698164 -0.2742582133 0 -2.0059238927 1.570845315 -1.5866293874 0 -3.5774244287 0.0853382691 -0.1842108726 0 0.453664755 2.2942093275 0.9140019346 0 0.0328822943 -0.0482621811 -0.0178386523 0 -4.7521533591 0.033102117 -1.1670253812 0 0.0642349847 -0.9702256208 1.0353971265 0 0.5782226743 -0.4560048867 -1.2387792073 0 -5.5418655917 -1.2728367303 -1.0602780587 0 0.5865027429 -2.2514079291 0.8769125791 0 1.1103515728 -1.7259018746 -1.4285605947 0 2.3161687737 2.8978245814 -0.6796096944 0 1.1016611977 -2.6131136527 -0.3607865478 0 3.7839118052 1.6178068127 0.1134139363 0 -3.4519060179 2.2409586658 -0.0886526243 0 -1.9434582208 0.6344471609 -2.1502758956 0 -2.4017633244 2.3570059138 -2.2276267181 0 -3.9491796799 -0.0207347964 0.8404034586 0 -2.892901201 -0.7509224005 -0.3672991467 0 0.4862768547 1.9771472524 1.9533580386 0 0.0728323678 3.3133450149 0.8576252706 0 -4.3839306945 0.1520364944 -2.1930882621 0 -5.4186119594 0.8831453148 -0.9770681443 0 0.5865303371 0.245447762 -2.0623691622 0 -4.9043778149 -2.1369497932 -1.2754371026 0 -5.9505887734 -1.4041907185 -0.0528000579 0 -6.3784860077 -1.2912363491 -1.7653622985 0 0.5966568419 -2.9453784006 1.7064926939 0 1.5239612674 -2.0131467632 -2.3865515666 0 1.747603208 3.6090039226 -1.2577647633 0 4.7198865064 1.1000144944 0.257996387