Gaussian 16 GINC-DEPAZ02 PAULAPLA Optimization imibenconazole_trans CONF12 octanol EM64L-G16RevC.01 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2568418/Gau-13871.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568418/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/CON #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 imibenconazole_trans CONF12 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 35 35 35 32 14 14 14 14 12 12 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 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 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 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 3 3 3 0 2 2 2 2 0 0 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 -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 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7264 1.7333 1.7316 1.8187 1.7539 1.3355 1.437 1.3377 1.258 1.3858 1.307 1.3089 1.3498 1.5159 1.0902 1.0918 1.4986 1.0916 1.089 1.3925 1.3903 1.3851 1.0835 1.3874 1.0816 1.3943 1.3937 1.3871 1.0816 1.3844 1.0816 1.0789 1.3841 1.3827 1.0822 1.3847 1.0812 1.3851 1.0813 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.2118 121.6294 109.9165 128.4479 125.8389 102.6277 102.7383 113.8202 108.1096 109.1805 109.3873 109.4486 106.6413 113.009 103.9429 108.7464 111.2774 111.9204 107.5092 119.999 111.1073 128.8845 120.5837 120.7816 118.6346 121.0836 120.0673 118.8491 121.0667 119.9117 119.0216 120.6877 121.0335 117.9115 119.0941 120.214 120.6917 119.1163 120.0973 120.7862 109.9053 123.1661 126.9273 118.812 119.4677 121.7177 121.272 119.1708 119.5521 119.4449 119.5512 121.0038 118.7736 120.2286 120.9964 119.2936 119.8901 120.8162 119.1909 119.7937 121.0146 114.8121 121.8324 123.3554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -66.7941 172.4323 58.1258 -13.6525 165.3395 -179.037 0.1279 109.7349 -12.0108 -127.6547 -69.2626 168.9918 53.3479 -0.1326 179.472 178.9594 -1.4359 170.2808 -8.5111 114.7874 -72.3156 -0.0855 -179.9685 0.0735 -179.5126 0.0095 179.8905 153.2979 -27.8236 -85.6672 93.2113 30.8346 -150.2869 -66.0858 114.0299 50.4211 -129.4632 170.7351 -9.1492 179.9668 0.0653 -0.1465 179.952 -179.9434 0.0805 0.1701 -179.8059 -0.086 179.8011 179.8166 -0.2962 0.0396 179.8629 -179.9841 -0.1608 -5.9502 174.6386 -179.0637 1.5251 -173.768 5.4068 -0.6795 178.4953 -179.8301 0.3031 0.2832 -179.5835 179.8532 -0.2802 0.0312 179.8978 179.2301 -0.3535 -1.3624 179.0539 -0.2957 179.8581 -179.4674 0.6864 -179.3401 0.3353 0.2402 179.9156 -179.8494 0.4771 -0.0047 -179.6782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2774.9551176219 38 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= 660 RedAO= T EigKep= 1.06D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.33D-07 NBFU= 657 Berny optimization. local minimum Step number 17 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00409 0.00644 0.00745 0.01609 0.01639 0.01773 0.02095 0.02099 0.02212 0.02226 0.02240 0.02241 0.02256 0.02264 0.02266 0.02275 0.02277 0.02283 0.02291 0.02294 0.02303 0.02318 0.02347 0.02608 0.02636 0.02709 0.03359 0.03975 0.04963 0.06084 0.06609 0.06767 0.06898 0.10157 0.10574 0.11771 0.13703 0.14207 0.15788 0.15966 0.15997 0.16000 0.16000 0.16002 0.16011 0.16046 0.16162 0.18219 0.21914 0.22263 0.22376 0.22955 0.23051 0.23425 0.23665 0.23877 0.24522 0.24632 0.24905 0.24999 0.25005 0.25156 0.25415 0.25746 0.25852 0.28313 0.29212 0.30469 0.31011 0.32256 0.32658 0.32806 0.34623 0.34695 0.34789 0.34991 0.35577 0.35731 0.35776 0.35798 0.35805 0.35836 0.35848 0.36146 0.36192 0.40261 0.42465 0.43063 0.43243 0.43385 0.44096 0.45512 0.47066 0.47322 0.47629 0.47896 0.48104 0.48284 0.48383 0.48986 0.51611 0.53501 0.53869 0.57904 0.62041 0.65454 0.83613 -1.18407923e-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 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 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 3.32321 3.34158 3.33478 3.49606 3.35017 2.57157 2.75044 2.54612 2.39650 2.64461 2.49465 2.50108 2.57602 2.88885 2.06127 2.06289 2.84411 2.06370 2.05781 2.64499 2.64139 2.62991 2.05021 2.63414 2.04588 2.64931 2.64841 2.63072 2.04640 2.62609 2.04629 2.03864 2.62653 2.62422 2.04729 2.62650 2.04407 2.62751 2.04550 2.03948 1.77290 2.12269 1.91322 2.24722 2.15997 1.79247 1.79862 1.97347 1.87447 1.90355 1.90432 1.92534 1.87977 1.97963 1.79936 1.88057 1.94658 1.95423 1.89526 2.10237 1.95404 2.22666 2.10504 2.10562 2.07251 2.11331 2.09195 2.07791 2.11193 2.08966 2.08156 2.11280 2.10950 2.05621 2.07301 2.10592 2.10426 2.07432 2.10350 2.10535 1.92046 2.14430 2.21836 2.08404 2.07323 2.12580 2.11873 2.07040 2.09406 2.08033 2.08164 2.12122 2.06810 2.10095 2.11413 2.07624 2.10054 2.10637 2.07543 2.08714 2.12061 2.00000 2.12697 2.15622 -1.18662 2.98892 0.98674 -0.24674 2.87996 3.13572 0.00421 2.07862 -0.02316 -2.05564 -1.07516 3.10625 1.07377 -0.00524 -3.13564 -3.13582 0.01697 2.97915 -0.14501 2.06016 -1.18737 -0.00193 3.13754 0.00375 3.13356 -0.00108 -3.14051 2.47060 -0.68719 -1.72790 1.39749 0.33378 -2.82401 -1.21498 1.92182 0.80739 -2.33900 2.93526 -0.21113 3.12937 -0.00757 -0.00752 3.13873 -3.13032 0.00307 0.00657 3.13996 -0.00004 3.14103 3.13693 -0.00519 0.00191 3.13750 -3.13152 0.00407 -0.07825 3.07995 -3.11704 0.04116 -3.06645 0.07550 -0.02746 3.11450 -3.13447 0.00888 0.00765 -3.13218 3.13354 -0.00981 -0.00204 3.13779 3.13193 -0.01014 -0.02616 3.11495 -0.00051 -3.13292 3.14072 0.00831 3.13824 -0.00347 -0.00286 3.13861 -3.12518 0.01654 0.00720 -3.13427 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -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 -0.00001 -0.00001 0.00002 -0.00000 0.00000 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0.00000 -0.00003 -0.00002 0.00002 -0.00000 0.00002 -0.00000 -0.00007 -0.00008 0.00006 0.00005 0.00009 0.00003 -0.00004 -0.00010 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 -0.00004 0.00004 0.00002 -0.00011 -0.00006 -0.00008 -0.00003 0.00013 0.00007 0.00015 0.00009 0.00004 0.00003 0.00003 0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 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 -0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00004 -0.00004 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00010 0.00012 0.00011 0.00006 0.00008 -0.00005 -0.00012 0.00002 0.00004 0.00005 0.00011 0.00013 0.00014 0.00010 0.00003 0.00002 -0.00005 -0.00023 -0.00025 0.00040 0.00029 0.00011 0.00002 -0.00003 0.00005 -0.00005 0.00004 0.00006 0.00008 0.00002 0.00004 0.00004 0.00006 0.00025 0.00025 0.00021 0.00022 0.00022 0.00023 0.00002 0.00004 0.00001 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00004 -0.00006 0.00006 0.00004 0.00008 0.00003 -0.00002 -0.00007 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 0.00007 0.00005 0.00008 0.00006 3.32325 3.34161 3.33480 3.49608 3.35015 2.57159 2.75045 2.54614 2.39651 2.64460 2.49466 2.50109 2.57605 2.88885 2.06127 2.06290 2.84412 2.06370 2.05782 2.64499 2.64139 2.62991 2.05021 2.63413 2.04588 2.64932 2.64842 2.63072 2.04640 2.62609 2.04629 2.03864 2.62653 2.62421 2.04729 2.62651 2.04407 2.62753 2.04551 2.03948 1.77288 2.12269 1.91323 2.24721 2.15999 1.79245 1.79861 1.97344 1.87446 1.90357 1.90433 1.92537 1.87976 1.97966 1.79932 1.88057 1.94657 1.95422 1.89528 2.10235 1.95403 2.22669 2.10504 2.10562 2.07252 2.11331 2.09196 2.07791 2.11193 2.08966 2.08156 2.11278 2.10952 2.05622 2.07301 2.10591 2.10426 2.07432 2.10349 2.10536 1.92046 2.14431 2.21835 2.08409 2.07320 2.12578 2.11874 2.07039 2.09406 2.08033 2.08164 2.12122 2.06812 2.10093 2.11413 2.07624 2.10053 2.10638 2.07544 2.08715 2.12060 2.00002 2.12696 2.15621 -1.18652 2.98904 0.98685 -0.24668 2.88003 3.13567 0.00409 2.07864 -0.02312 -2.05559 -1.07504 3.10638 1.07391 -0.00514 -3.13561 -3.13580 0.01691 2.97893 -0.14526 2.06055 -1.18708 -0.00182 3.13757 0.00372 3.13360 -0.00114 -3.14048 2.47066 -0.68711 -1.72788 1.39753 0.33383 -2.82395 -1.21474 1.92207 0.80760 -2.33878 2.93548 -0.21090 3.12939 -0.00753 -0.00751 3.13876 -3.13034 0.00304 0.00655 3.13994 -0.00005 3.14102 3.13690 -0.00521 0.00192 3.13749 -3.13150 0.00407 -0.07829 3.07988 -3.11698 0.04120 -3.06637 0.07553 -0.02748 3.11442 -3.13447 0.00888 0.00764 -3.13219 3.13355 -0.00981 -0.00202 3.13781 3.13190 -0.01019 -0.02617 3.11493 -0.00053 -3.13295 3.14075 0.00833 3.13819 -0.00350 -0.00291 3.13859 -3.12511 0.01658 0.00728 -3.13421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001603 0.000450 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.033428e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7586 1.7683 1.7647 1.85 1.7728 1.3608 1.4555 1.3474 1.2682 1.3995 1.3201 1.3235 1.3632 1.5287 1.0908 1.0916 1.505 1.0921 1.0889 1.3997 1.3978 1.3917 1.0849 1.3939 1.0826 1.402 1.4015 1.3921 1.0829 1.3897 1.0828 1.0788 1.3899 1.3887 1.0834 1.3899 1.0817 1.3904 1.0824 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.5798 121.6213 109.6193 128.7563 123.7571 102.7008 103.0534 113.0717 107.3995 109.0657 109.1093 110.314 107.7027 113.4242 103.0957 107.7488 111.5311 111.9692 108.5902 120.4568 111.9585 127.5783 120.6099 120.6432 118.7463 121.084 119.8599 119.0555 121.0049 119.7288 119.2647 121.0547 120.8655 117.8124 118.7748 120.6602 120.565 118.8498 120.5216 120.6278 110.0344 122.8592 127.1028 119.4069 118.7873 121.7991 121.394 118.6253 119.9807 119.194 119.2692 121.5368 118.4936 120.3758 121.1306 118.96 120.3519 120.6859 118.9137 119.5842 121.5022 114.5913 121.8662 123.5424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -67.9883 171.2525 56.536 -14.1373 165.0093 179.6634 0.2413 119.0961 -1.3267 -117.7794 -61.6019 177.9752 61.5226 -0.3 -179.6588 -179.669 0.9722 170.6929 -8.3084 118.0384 -68.0315 -0.1105 179.768 0.2151 179.5397 -0.062 -179.9382 141.5551 -39.3732 -99.0016 80.0701 19.1243 -161.8039 -69.6134 110.1122 46.2598 -134.0147 168.1777 -12.0967 179.2998 -0.4334 -0.4309 179.8359 -179.3543 0.176 0.3763 179.9066 -0.0023 179.9675 179.733 -0.2971 0.1095 179.7657 -179.4229 0.2333 -4.4831 176.468 -178.593 2.358 -175.6948 4.326 -1.5731 178.4476 -179.5918 0.509 0.4383 -179.4608 179.5389 -0.562 -0.117 179.7821 179.4464 -0.5811 -1.4989 178.4735 -0.0292 -179.5029 179.9498 0.476 179.8082 -0.1986 -0.1641 179.8292 -179.0594 0.9474 0.4126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0522401151 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.858645 0.000000 5.375734 8.572700 0.000000 4.960475 6.923895 8.439899 0.000000 3.981715 8.403969 5.993733 3.961074 0.000000 2.954417 6.447256 5.896979 2.620145 2.956198 0.000000 4.642047 8.362168 5.254244 5.020360 1.335527 3.693262 0.000000 3.854775 10.093253 5.503583 5.826722 2.166770 4.392774 2.238442 0.000000 4.454804 7.602467 6.864504 2.699846 1.437015 2.504971 2.421066 3.566021 0.000000 5.078054 6.010499 8.496041 1.818664 5.231708 2.842646 6.155340 6.939415 4.135784 0.000000 3.758185 6.808870 6.769184 1.753913 2.474386 1.258007 3.441179 4.316668 1.515919 2.761190 0.000000 5.670516 4.511864 8.108206 2.772029 5.604578 3.109776 6.255716 7.402842 4.528440 1.498640 3.245005 0.000000 6.929315 3.985056 8.938114 3.335720 6.233756 4.167138 6.783993 8.208285 5.016458 2.511656 4.022522 1.392469 0.000000 5.326933 3.986402 7.181305 3.793394 5.815934 3.083558 6.282245 7.387775 5.009225 2.512282 3.694660 1.390326 2.393222 0.000000 2.691635 6.593043 4.515558 3.951472 2.885173 1.385814 3.172594 3.867827 3.026390 4.137413 2.354690 4.114347 5.108183 3.690432 0.000000 7.744804 2.700432 8.947605 4.597711 6.971234 4.985653 7.292772 8.919670 5.855718 3.790737 4.986084 2.418456 1.385080 2.774055 5.653496 0.000000 6.340629 2.699603 7.177059 4.943911 6.598039 4.116696 6.825092 8.165524 5.850376 3.792842 4.724611 2.418410 2.773787 1.387404 4.403944 2.412217 0.000000 3.455480 9.477788 6.121393 4.591008 1.337730 3.495939 2.188685 1.308863 2.499032 5.804164 3.208168 6.398313 7.196529 6.557263 3.363513 8.032027 7.461019 0.000000 1.726402 7.707915 3.975984 4.945115 3.411913 2.415991 3.658895 3.571768 3.959571 5.071766 3.396289 5.230441 6.352845 4.685547 1.394344 6.924125 5.422340 3.364000 0.000000 3.977180 5.856662 3.984316 4.678173 3.359816 2.419596 3.134818 4.424484 3.492081 4.835693 3.130029 4.398691 5.124371 3.827852 1.393731 5.344991 4.107256 4.141527 2.388737 0.000000 7.474444 1.733328 8.106109 5.259910 7.124897 4.950118 7.300855 8.887891 6.218713 4.277177 5.271589 2.778539 2.389751 2.389671 5.335149 1.387105 1.384373 8.139307 6.502889 4.873444 0.000000 2.692057 8.157623 2.693434 6.260916 4.209466 3.688539 4.048613 3.875065 4.996451 6.352026 4.643539 6.333528 7.393874 5.603268 2.426764 7.781402 6.090794 4.112503 1.384103 2.775144 7.182118 0.000000 4.491048 6.405935 2.701916 6.047865 4.174347 3.685485 3.587845 4.689294 4.635506 6.155907 4.449386 5.649714 6.350687 4.888283 2.419733 6.393046 4.929549 4.782725 2.764694 1.382707 5.720889 2.410821 0.000000 3.973631 7.558174 1.731616 6.714169 4.529914 4.165928 4.006977 4.427113 5.266810 6.800214 5.055079 6.495588 7.377126 5.673386 2.783945 7.534623 5.861568 4.756831 2.382864 2.388389 6.825131 1.384657 1.385070 0.000000 4.517521 9.414529 4.914354 5.970422 2.062771 4.422637 1.306982 1.349752 3.447337 7.058731 4.350037 7.263458 7.923811 7.180495 3.703112 8.457538 7.760214 2.077026 3.698023 3.820540 8.370055 3.803392 3.935479 3.915275 0.000000 5.310912 7.066626 6.950750 3.126969 2.056112 3.040588 2.488723 4.192550 1.090238 4.468819 2.140997 4.549925 4.770846 5.035123 3.418142 5.422505 5.658774 3.332092 4.534314 3.454321 5.823143 5.427889 4.560372 5.425476 3.731683 0.000000 5.024212 8.362535 7.873591 2.673903 2.070747 3.300672 3.165394 3.960530 1.091807 4.384130 2.142945 5.012390 5.411038 5.707603 4.008316 6.379549 6.636010 2.788376 4.826839 4.576961 6.922466 5.916332 5.717436 6.289566 4.053109 1.749981 0.000000 5.947017 6.486962 9.578566 2.335743 6.118662 3.898228 7.107729 7.837579 4.947058 1.091553 3.683097 2.150500 2.773927 3.286086 5.215941 4.103486 4.470160 6.646074 6.101910 5.920858 4.782584 7.400760 7.243544 7.885084 8.019613 5.270379 5.007572 0.000000 4.303932 6.497695 8.103460 2.401328 5.254948 2.629965 6.208876 6.695150 4.390404 1.088974 2.906550 2.156451 3.417500 2.629019 3.843562 4.570669 4.012539 5.616345 4.524581 4.755249 4.792508 5.814161 5.988536 6.428941 6.949544 4.906280 4.703932 1.758578 0.000000 7.443329 4.831294 9.758624 3.190779 6.426996 4.668229 7.075128 8.483163 5.087152 2.720765 4.247423 2.150554 1.083537 3.380151 5.742164 2.130908 3.857260 7.388145 6.995175 5.844238 3.367366 8.113279 7.128737 8.155808 8.250379 4.834054 5.270603 2.673129 3.771655 0.000000 4.502266 4.832797 6.677720 4.001227 5.684206 2.781414 6.192398 7.006262 5.074907 2.719258 3.676075 2.145384 3.377668 1.081613 3.265188 3.855628 2.133263 6.234273 4.001767 3.660642 3.366178 4.919634 4.629274 5.172609 6.928466 5.292599 5.803590 3.560782 2.383741 4.280866 0.000000 8.745784 2.850753 9.767495 5.285146 7.652335 5.917993 7.921322 9.670128 6.485735 4.654696 5.780244 3.396837 2.143863 3.855662 6.580939 1.081616 3.393359 8.780696 7.891378 6.180683 2.150706 8.725090 7.190866 8.400964 9.139833 5.931116 6.931693 4.830855 5.522285 2.452242 4.937236 0.000000 6.423707 2.852188 6.676410 5.811505 7.034360 4.573657 7.136560 8.397030 6.472618 4.656151 5.371408 3.395736 3.855427 2.144750 4.573361 3.394452 1.081649 7.828796 5.408340 4.165657 2.149256 5.862242 4.710979 5.537673 7.958628 6.306934 7.343127 5.377673 4.686192 4.938908 2.454573 4.290109 0.000000 3.286906 9.892811 6.892432 4.357301 2.129020 3.618958 3.215365 2.138694 2.830363 5.575533 3.270335 6.402156 7.273407 6.670222 3.790806 8.250745 7.721246 1.078912 3.704840 4.804030 8.438937 4.631030 5.563339 5.476338 3.135546 3.835574 2.828271 6.309068 5.308593 7.389812 6.290418 9.025378 8.145014 0.000000 4.831889 5.079563 4.837036 4.397637 3.610323 2.648684 3.394448 5.062153 3.384979 4.574722 3.068823 3.922963 4.395626 3.498484 2.141046 4.496619 3.616422 4.637825 3.371071 1.082229 4.122759 3.857318 2.135227 3.368904 4.348888 3.055903 4.441921 5.614748 4.732841 5.095422 3.647171 5.247408 3.846851 5.289651 0.000000 2.835382 9.127203 2.846750 7.074637 4.934968 4.556396 4.805664 4.167783 5.836244 7.146547 5.501810 7.234590 8.359143 6.486374 3.402784 8.784408 7.010718 4.575948 2.142810 3.856346 8.160823 1.081221 3.393849 2.151348 4.308280 6.357883 6.677202 8.158186 6.502394 9.071276 5.706437 9.749874 6.721533 4.991635 4.938523 0.000000 5.572321 6.155091 2.857683 6.739434 4.885269 4.553917 4.106414 5.460394 5.283233 6.835917 5.211243 6.145553 6.661273 5.359311 3.395286 6.492166 5.134627 5.620335 3.846005 2.138084 5.747777 3.392705 1.081347 2.149947 4.517795 5.003814 6.365184 7.904764 6.779527 7.456936 5.256015 7.184012 4.847191 6.471056 2.455383 4.291136 0.000000 5.246766 9.837713 4.557879 6.976591 3.102728 5.299605 2.087848 2.141639 4.433921 7.998508 5.324117 8.087809 8.713274 7.894676 4.402863 9.126496 8.342302 3.117978 4.291489 4.281211 8.940870 4.053355 4.055551 3.927034 1.078730 4.570459 5.066610 8.988023 7.882360 9.092096 7.640032 9.782619 8.440776 4.147708 4.830966 4.455154 4.461617 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2197929 0.1199768 0.0937492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.971880 0.000000 5.427852 8.897047 0.000000 5.074977 6.988365 8.493743 0.000000 4.043891 8.692178 6.012189 3.946398 0.000000 3.007733 6.564860 5.954235 2.651499 2.995602 0.000000 4.647217 8.894311 5.222764 5.117899 1.360818 3.822119 0.000000 3.899577 10.533024 5.843958 5.746656 2.188346 4.466222 2.258022 0.000000 4.575705 7.699179 6.761307 2.739847 1.455473 2.511938 2.459091 3.607115 0.000000 5.165108 6.057738 8.653050 1.850035 5.276634 2.899091 6.338999 6.932783 4.199407 0.000000 3.861596 6.903112 6.779566 1.772834 2.489830 1.268175 3.545119 4.334172 1.528716 2.807542 0.000000 5.766971 4.552796 8.320804 2.810967 5.743592 3.199199 6.570850 7.549929 4.609823 1.505037 3.314991 0.000000 7.068208 4.023658 9.192813 3.410199 6.464249 4.303628 7.219527 8.447637 5.170142 2.523782 4.148788 1.399667 0.000000 5.369872 4.025258 7.392172 3.801525 5.921967 3.117815 6.562046 7.556840 5.020458 2.522565 3.706387 1.397763 2.407199 0.000000 2.734801 6.760057 4.556621 3.983508 2.936169 1.399466 3.287065 4.055953 2.983453 4.218225 2.353542 4.237790 5.279907 3.772420 0.000000 7.881562 2.732446 9.236908 4.664028 7.243844 5.121761 7.797333 9.250201 6.000125 3.808720 5.105431 2.430481 1.391686 2.790635 5.835179 0.000000 6.390400 2.731456 7.430595 4.961352 6.761964 4.167852 7.189176 8.439262 5.872267 3.809090 4.751547 2.429822 2.789135 1.393926 4.505595 2.427532 0.000000 3.557552 9.736044 6.337850 4.459994 1.347350 3.509681 2.213242 1.323513 2.527648 5.730135 3.174090 6.443297 7.318747 6.610463 3.477241 8.218124 7.590651 0.000000 1.758566 7.860293 4.012224 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5.923699 3.412963 2.155581 3.873529 6.779684 1.082908 3.407058 9.003153 8.075368 6.434575 2.154968 8.941796 7.468326 8.654935 9.698769 6.212533 6.944225 4.837957 5.542308 2.470874 4.956137 0.000000 6.444061 2.871574 6.931715 5.819503 7.173999 4.597466 7.464833 8.682812 6.457664 4.677540 5.373111 3.411268 3.871981 2.156094 4.644351 3.407822 1.082849 7.963328 5.472120 4.311247 2.153371 5.983172 4.915774 5.720972 8.354731 6.195331 7.270947 5.427693 4.713449 4.956874 2.473134 4.299853 0.000000 3.448076 9.983262 7.132294 4.112573 2.134588 3.557533 3.239996 2.153635 2.853064 5.362143 3.163983 6.295842 7.226303 6.586370 3.858638 8.261211 7.704868 1.078802 3.862818 4.887068 8.454704 4.842732 5.706913 5.666804 3.161829 3.863194 2.952206 6.025310 5.071060 7.330766 6.158687 9.064605 8.146569 0.000000 4.876862 5.350829 4.879027 4.376063 3.665742 2.651537 3.620977 5.314375 3.227376 4.654031 3.004704 4.079509 4.619055 3.636071 2.143048 4.761577 3.807284 4.749183 3.380555 1.083381 4.370099 3.872653 2.146094 3.379504 4.671961 2.702749 4.229144 5.695451 4.795406 5.312064 3.702271 5.528094 4.004508 5.313242 0.000000 2.849381 9.313532 2.869825 7.136476 4.946614 4.586989 4.727443 4.386991 5.812933 7.254836 5.529797 7.372953 8.535823 6.598023 3.416512 8.973615 7.139231 4.756038 2.149954 3.870966 8.323990 1.081674 3.408382 2.157845 4.350773 6.111762 6.766076 8.265133 6.601417 9.255654 5.773149 9.954905 6.833284 5.235389 4.954308 0.000000 5.620599 6.508125 2.878102 6.744769 4.919441 4.582820 4.225433 5.808145 5.117808 6.958572 5.173312 6.340332 6.910878 5.556047 3.412387 6.792546 5.395319 5.802288 3.862150 2.149231 6.054477 3.406026 1.082433 2.154314 4.857876 4.587790 6.165059 8.032318 6.896762 7.696450 5.391241 7.501682 5.105188 6.607315 2.477030 4.302944 0.000000 5.204884 10.577867 4.804495 7.042587 3.134972 5.457094 2.100429 2.156119 4.482478 8.174453 5.428981 8.448554 9.205754 8.265056 4.617756 9.739830 8.849833 3.145089 4.394549 4.645404 9.556610 4.174151 4.452150 4.195670 1.079247 4.595261 5.066178 9.112123 7.983572 9.566905 7.883214 10.461247 8.946525 4.174892 5.239255 4.467759 4.923479 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2190117 0.1132764 0.0889908 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= 676 676 676 676 676 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2717.8652252089 38 38 38 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 -0.0486061628 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 685 A 660 A 660 1069 685 105 105 2771.1688307574 38 38 38 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 -0.0529575536 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 685 A 660 A 660 1069 685 105 105 2756.1975233888 38 38 38 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 -0.0524741262 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 685 A 660 A 660 1069 685 105 105 2771.2117736064 38 38 38 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 -0.0521661427 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 685 A 660 A 660 1069 685 105 105 2726.2711146833 38 38 38 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 -0.0502159474 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 685 A 660 A 660 1069 685 105 105 2746.3685157092 38 38 38 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 -0.0511813564 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 685 A 660 A 660 1069 685 105 105 2743.0144553868 38 38 38 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 -0.0512070881 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 685 A 660 A 660 1069 685 105 105 2740.7176968949 38 38 38 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 -0.0509822919 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 685 A 660 A 660 1069 685 105 105 2737.4714605450 38 38 38 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 -0.0509155898 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 685 A 660 A 660 1069 685 105 105 2734.5892611245 38 38 38 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 -0.0507913677 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 685 A 660 A 660 1069 685 105 105 2732.4555158083 38 38 38 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 -0.0507076965 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 685 A 660 A 660 1069 685 105 105 2733.9419653266 38 38 38 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 -0.0507894142 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 685 A 660 A 660 1069 685 105 105 2734.3139580857 38 38 38 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 -0.0508028637 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 685 A 660 A 660 1069 685 105 105 2734.4768357278 38 38 38 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 -0.0508078901 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 685 A 660 A 660 1069 685 105 105 2734.5950316763 38 38 38 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 -0.0508088425 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 685 A 660 A 660 1069 685 105 105 2734.5209126945 38 38 38 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 -0.0508016146 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= 660 RedAO= T EigKep= 1.05D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.20318566738 -2653.41306002350 -0.209874356122 -2653.74668381490 -0.333623791402 -2653.77561991936 -0.028936104461 -2653.80212938493 -0.026509465571 -2653.80282916700 -0.000699782064 -2653.80297191449 -0.000142747494 -2653.80298032738 -0.000008412890 -2653.80298129338 -0.000000965995 -2653.80298151443 -0.000000221049 -2653.80298152536 -0.000000010935 -2653.80298152706 -0.000000001703 -2653.80298152724 -0.000000000173 -2653.80298152724 -0.000000000005 -2653.80298152729 -0.000000000053 -2653.80298152735 -0.000000000052 -2653.80298153 16 2.647005059708e+03 -1.181146765129e+04 3.735765148816e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. 1.67779449e+00 -1.92848973e+00 -1.85011939e-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 17 17 17 16 7 7 7 7 6 6 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 0.000687886 0.004686781 0.014610439 -0.003879578 -0.009584922 -0.011097127 0.009738152 -0.010958967 -0.003302482 -0.002358783 0.012817938 0.001654041 -0.008456795 0.006748022 0.004059620 -0.003887663 -0.005098450 0.004550855 -0.001357331 -0.005338237 -0.018024481 0.013217830 -0.002351758 0.007641396 -0.005160905 0.005622638 -0.003714067 -0.004962026 -0.002930680 0.005319214 0.001006555 0.004177210 -0.002900315 -0.000955528 0.000423681 0.002175936 -0.001841757 0.004251615 -0.000981228 0.002023399 -0.002461816 0.003990539 0.000182822 -0.001236722 -0.001566167 -0.002624045 0.002676823 -0.003625392 0.001725682 -0.004738532 0.001526965 -0.005379750 0.009363107 0.013097703 0.000739104 -0.003765925 -0.005130843 -0.003322612 -0.000641653 -0.004749855 0.002139315 0.004920924 0.005254480 0.003236395 -0.002077732 0.003724601 -0.001507823 -0.001333534 -0.004965469 -0.004706014 0.005462167 0.001730531 0.014693177 -0.008359468 -0.006753653 0.000146565 -0.001235564 -0.000821734 0.000528814 0.000582443 0.000470307 -0.000674764 0.001131256 -0.000404325 0.000998161 -0.000330382 -0.000173712 -0.000121546 0.001024412 0.000244945 0.000824564 0.000144926 0.000719863 -0.000603023 -0.000198101 -0.001122549 0.000018613 -0.001125198 -0.000515169 -0.000811440 -0.000238402 -0.000239836 -0.000610604 0.001132048 0.000048699 0.000526242 -0.000034677 0.000296101 0.000503440 -0.000662032 -0.000763646 0.000285273 -0.000463239 -0.000264184 0.018024481 0.004961940 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80794337405 -2653.80794691984 -0.000003545792 -2653.80794691176 0.000000008084 -2653.80794696119 -0.000000049432 -2653.80794696369 -0.000000002503 -2653.80794696392 -0.000000000225 -2653.80794696419 -0.000000000276 -2653.80794696414 0.000000000049 -2653.80794696441 -0.000000000263 -2653.80794696 9 2.646220613465e+03 -1.172983839609e+04 3.695347799875e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT202567.300S Sun Jul 25 02:17:09 2021 1.80930987e+00 -1.76386209e+00 -3.36608684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.807947 5.404E-9 6.655E-6 -9.9560463,7.9910457,1.9650006,-9.8810024,-7.9859538,-3.2652568 C01 [X(C17H13Cl3N4S1)] -1.8672699 1.7293129 -0.1445572 0.000005340 -0.000001179 0.000012335 -0.000005336 -0.000007933 -0.000003546 0.000007654 -0.000005237 -0.000002915 0.000008029 0.000003953 -0.000004313 -0.000003360 0.000003027 -0.000008436 -0.000003270 -0.000005884 0.000021061 -0.000002864 -0.000019883 -0.000022252 0.000018051 0.000007916 0.000018211 -0.000009617 0.000012995 0.000005132 0.000000636 -0.000004376 0.000001228 0.000003264 0.000005651 -0.000008068 -0.000002506 -0.000004906 0.000005230 -0.000000302 0.000002255 0.000002697 -0.000001066 -0.000004461 -0.000001079 0.000006678 -0.000004997 -0.000021804 -0.000001640 -0.000000187 0.000002455 0.000000142 0.000002860 0.000006662 -0.000011955 0.000003483 0.000014658 -0.000008500 0.000008297 0.000004075 0.000003590 -0.000001612 -0.000001917 0.000001404 0.000006099 0.000007498 -0.000004634 -0.000000181 -0.000006853 -0.000007512 0.000004388 -0.000003487 0.000001883 -0.000003549 0.000004103 0.000000453 -0.000000148 -0.000016104 0.000000262 -0.000001482 -0.000003355 0.000000553 0.000002099 -0.000003477 0.000001729 0.000004182 -0.000002286 0.000003810 -0.000002038 0.000000854 0.000000262 0.000001077 0.000000004 0.000001727 0.000000741 0.000001579 -0.000001555 0.000001111 0.000002646 0.000000928 -0.000000044 0.000003461 0.000004056 -0.000000443 -0.000002101 -0.000002334 -0.000000613 0.000000558 0.000000551 0.000001336 0.000001051 -0.000004047 -0.000002284 -0.000001520 -0.000000504 -0.000000033 -0.000001983 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ02 PAULAPLA Optimization imibenconazole_trans CONF12 octanol EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_trans CONF12 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 35 35 35 32 14 14 14 14 12 12 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 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 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 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 3 3 3 0 2 2 2 2 0 0 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 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/CONF12/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 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7586 1.7683 1.7647 1.85 1.7728 1.3608 1.4555 1.3474 1.2682 1.3995 1.3201 1.3235 1.3632 1.5287 1.0908 1.0916 1.505 1.0921 1.0889 1.3997 1.3978 1.3917 1.0849 1.3939 1.0826 1.402 1.4015 1.3921 1.0829 1.3897 1.0828 1.0788 1.3899 1.3887 1.0834 1.3899 1.0817 1.3904 1.0824 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.5798 121.6213 109.6193 128.7563 123.7571 102.7008 103.0534 113.0717 107.3995 109.0657 109.1093 110.314 107.7027 113.4242 103.0957 107.7488 111.5311 111.9692 108.5902 120.4568 111.9585 127.5783 120.6099 120.6432 118.7463 121.084 119.8599 119.0555 121.0049 119.7288 119.2647 121.0547 120.8655 117.8124 118.7748 120.6602 120.565 118.8498 120.5216 120.6278 110.0344 122.8592 127.1028 119.4069 118.7873 121.7991 121.394 118.6253 119.9807 119.194 119.2692 121.5368 118.4936 120.3758 121.1306 118.96 120.3519 120.6859 118.9137 119.5842 121.5022 114.5913 121.8662 123.5424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -67.9883 171.2525 56.536 -14.1373 165.0093 179.6634 0.2413 119.0961 -1.3267 -117.7794 -61.6019 177.9752 61.5226 -0.3 -179.6588 -179.669 0.9722 170.6929 -8.3084 118.0384 -68.0315 -0.1105 179.768 0.2151 179.5397 -0.062 -179.9382 141.5551 -39.3732 -99.0016 80.0701 19.1243 -161.8039 -69.6134 110.1122 46.2598 -134.0147 168.1777 -12.0967 179.2998 -0.4334 -0.4309 179.8359 -179.3543 0.176 0.3763 179.9066 -0.0023 179.9675 179.733 -0.2971 0.1095 179.7657 -179.4229 0.2333 -4.4831 176.468 -178.593 2.358 -175.6948 4.326 -1.5731 178.4476 -179.5918 0.509 0.4383 -179.4608 179.5389 -0.562 -0.117 179.7821 179.4464 -0.5811 -1.4989 178.4735 -0.0292 -179.5029 179.9498 0.476 179.8082 -0.1986 -0.1641 179.8292 -179.0594 0.9474 0.4126 -179.5806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00176 0.00333 0.00419 0.00759 0.00845 0.01398 0.01473 0.01637 0.01683 0.01710 0.01748 0.01777 0.02022 0.02192 0.02217 0.02371 0.02441 0.02489 0.02533 0.02588 0.02673 0.02739 0.02858 0.02887 0.02918 0.03111 0.03571 0.03647 0.04799 0.05012 0.05192 0.05732 0.07063 0.07212 0.07817 0.08941 0.09125 0.10980 0.11209 0.11229 0.11487 0.11610 0.11728 0.11836 0.12151 0.12473 0.12585 0.13153 0.14622 0.15167 0.15380 0.15550 0.16405 0.17293 0.17901 0.18071 0.18307 0.18842 0.18997 0.19300 0.19805 0.20106 0.20729 0.21325 0.21567 0.23280 0.24816 0.24899 0.24982 0.25325 0.25352 0.27426 0.29179 0.31216 0.31569 0.32433 0.33788 0.33797 0.34591 0.34742 0.35500 0.35720 0.35952 0.36080 0.36135 0.36172 0.36369 0.36901 0.36977 0.37334 0.37442 0.40334 0.40953 0.41761 0.41812 0.44092 0.44547 0.46046 0.46126 0.46253 0.46637 0.47322 0.50118 0.50391 0.50803 0.55969 0.56776 0.81068 Angle between quadratic step and forces= 72.43 degrees. 1 2 0.00055538 0.00000009 0.00000004 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 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 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 3.32321 3.34158 3.33478 3.49606 3.35017 2.57157 2.75044 2.54612 2.39650 2.64461 2.49465 2.50108 2.57602 2.88885 2.06127 2.06289 2.84411 2.06370 2.05781 2.64499 2.64139 2.62991 2.05021 2.63414 2.04588 2.64931 2.64841 2.63072 2.04640 2.62609 2.04629 2.03864 2.62653 2.62422 2.04729 2.62650 2.04407 2.62751 2.04550 2.03948 1.77290 2.12269 1.91322 2.24722 2.15997 1.79247 1.79862 1.97347 1.87447 1.90355 1.90432 1.92534 1.87977 1.97963 1.79936 1.88057 1.94658 1.95423 1.89526 2.10237 1.95404 2.22666 2.10504 2.10562 2.07251 2.11331 2.09195 2.07791 2.11193 2.08966 2.08156 2.11280 2.10950 2.05621 2.07301 2.10592 2.10426 2.07432 2.10350 2.10535 1.92046 2.14430 2.21836 2.08404 2.07323 2.12580 2.11873 2.07040 2.09406 2.08033 2.08164 2.12122 2.06810 2.10095 2.11413 2.07624 2.10054 2.10637 2.07543 2.08714 2.12061 2.00000 2.12697 2.15622 -1.18662 2.98892 0.98674 -0.24674 2.87996 3.13572 0.00421 2.07862 -0.02316 -2.05564 -1.07516 3.10625 1.07377 -0.00524 -3.13564 -3.13582 0.01697 2.97915 -0.14501 2.06016 -1.18737 -0.00193 3.13754 0.00375 3.13356 -0.00108 -3.14051 2.47060 -0.68719 -1.72790 1.39749 0.33378 -2.82401 -1.21498 1.92182 0.80739 -2.33900 2.93526 -0.21113 3.12937 -0.00757 -0.00752 3.13873 -3.13032 0.00307 0.00657 3.13996 -0.00004 3.14103 3.13693 -0.00519 0.00191 3.13750 -3.13152 0.00407 -0.07825 3.07995 -3.11704 0.04116 -3.06645 0.07550 -0.02746 3.11450 -3.13447 0.00888 0.00765 -3.13218 3.13354 -0.00981 -0.00204 3.13779 3.13193 -0.01014 -0.02616 3.11495 -0.00051 -3.13292 3.14072 0.00831 3.13824 -0.00347 -0.00286 3.13861 -3.12518 0.01654 0.00720 -3.13427 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -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 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 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3.12941 -0.00751 -0.00748 3.13879 -3.13035 0.00302 0.00653 3.13990 -0.00006 3.14102 3.13689 -0.00521 0.00192 3.13748 -3.13149 0.00407 -0.07833 3.07985 -3.11697 0.04121 -3.06633 0.07556 -0.02748 3.11441 -3.13448 0.00887 0.00763 -3.13221 3.13356 -0.00979 -0.00200 3.13784 3.13189 -0.01018 -0.02618 3.11492 -0.00054 -3.13298 3.14076 0.00831 3.13818 -0.00350 -0.00293 3.13858 -3.12508 0.01659 0.00733 -3.13418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001881 0.000555 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.296002e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.5209126945 38 38 38 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 -0.0508016146 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.971880 0.000000 5.427852 8.897047 0.000000 5.074977 6.988365 8.493743 0.000000 4.043891 8.692178 6.012189 3.946398 0.000000 3.007733 6.564860 5.954235 2.651499 2.995602 0.000000 4.647217 8.894311 5.222764 5.117899 1.360818 3.822119 0.000000 3.899577 10.533024 5.843958 5.746656 2.188346 4.466222 2.258022 0.000000 4.575705 7.699179 6.761307 2.739847 1.455473 2.511938 2.459091 3.607115 0.000000 5.165108 6.057738 8.653050 1.850035 5.276634 2.899091 6.338999 6.932783 4.199407 0.000000 3.861596 6.903112 6.779566 1.772834 2.489830 1.268175 3.545119 4.334172 1.528716 2.807542 0.000000 5.766971 4.552796 8.320804 2.810967 5.743592 3.199199 6.570850 7.549929 4.609823 1.505037 3.314991 0.000000 7.068208 4.023658 9.192813 3.410199 6.464249 4.303628 7.219527 8.447637 5.170142 2.523782 4.148788 1.399667 0.000000 5.369872 4.025258 7.392172 3.801525 5.921967 3.117815 6.562046 7.556840 5.020458 2.522565 3.706387 1.397763 2.407199 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AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2190117 0.1132764 0.0889908 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= 660 RedAO= T EigKep= 1.05D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80794696405 -2653.80794696415 -0.000000000105 -2653.80794696 2 2.646220613894e+03 -1.172983839490e+04 3.695347798261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.81D+02 6.14D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 6.45D+01 1.33D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 6.07D-01 5.66D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.66D-03 5.01D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.10D-05 2.00D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 2.39D-08 7.89D-06. 66 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 3.82D-11 3.53D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 5.44D-14 1.94D-08. 1 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 8.76D-17 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 754 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.900 -37.335 440.235 -44.492 -30.689 309.405 439.673 -42.542 511.422 -65.514 -39.420 381.138 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT117157.800S Sun Jul 25 04:22:18 2021 1.80930973e+00 -1.76386208e+00 -3.36608659e-01 4.01899997e+02 -3.73348764e+01 4.40235165e+02 -4.44917428e+01 -3.06890972e+01 3.09405076e+02 -5.8628 -0.0020 0.0014 0.0022 1.6698 7.9551 11.8621 17.7367 30.7438 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9099 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-0.000003367 0.000003030 -0.000008445 -0.000003274 -0.000005879 0.000021063 -0.000002862 -0.000019887 -0.000022257 0.000018054 0.000007911 0.000018202 -0.000009621 0.000013000 0.000005129 0.000000633 -0.000004378 0.000001232 0.000003268 0.000005642 -0.000008067 -0.000002503 -0.000004912 0.000005228 -0.000000306 0.000002250 0.000002697 -0.000001062 -0.000004452 -0.000001079 0.000006680 -0.000005003 -0.000021797 -0.000001640 -0.000000186 0.000002457 0.000000142 0.000002863 0.000006662 -0.000011945 0.000003479 0.000014664 -0.000008505 0.000008309 0.000004079 0.000003585 -0.000001604 -0.000001918 0.000001403 0.000006101 0.000007497 -0.000004635 -0.000000181 -0.000006842 -0.000007519 0.000004391 -0.000003495 0.000001896 -0.000003563 0.000004094 0.000000457 -0.000000144 -0.000016090 0.000000262 -0.000001482 -0.000003356 0.000000553 0.000002097 -0.000003477 0.000001730 0.000004182 -0.000002286 0.000003810 -0.000002038 0.000000854 0.000000262 0.000001076 0.000000004 0.000001727 0.000000741 0.000001577 -0.000001555 0.000001111 0.000002647 0.000000928 -0.000000045 0.000003461 0.000004053 -0.000000441 -0.000002098 -0.000002333 -0.000000614 0.000000558 0.000000553 0.000001334 0.000001052 -0.000004046 -0.000002284 -0.000001522 -0.000000508 -0.000000031 -0.000001983 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/ #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 imibenconazole_trans CONF12 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 35 35 35 32 14 14 14 14 12 12 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 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 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 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 3 3 3 0 2 2 2 2 0 0 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 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.5209126945 38 38 38 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 -0.0508016146 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.971880 0.000000 5.427852 8.897047 0.000000 5.074977 6.988365 8.493743 0.000000 4.043891 8.692178 6.012189 3.946398 0.000000 3.007733 6.564860 5.954235 2.651499 2.995602 0.000000 4.647217 8.894311 5.222764 5.117899 1.360818 3.822119 0.000000 3.899577 10.533024 5.843958 5.746656 2.188346 4.466222 2.258022 0.000000 4.575705 7.699179 6.761307 2.739847 1.455473 2.511938 2.459091 3.607115 0.000000 5.165108 6.057738 8.653050 1.850035 5.276634 2.899091 6.338999 6.932783 4.199407 0.000000 3.861596 6.903112 6.779566 1.772834 2.489830 1.268175 3.545119 4.334172 1.528716 2.807542 0.000000 5.766971 4.552796 8.320804 2.810967 5.743592 3.199199 6.570850 7.549929 4.609823 1.505037 3.314991 0.000000 7.068208 4.023658 9.192813 3.410199 6.464249 4.303628 7.219527 8.447637 5.170142 2.523782 4.148788 1.399667 0.000000 5.369872 4.025258 7.392172 3.801525 5.921967 3.117815 6.562046 7.556840 5.020458 2.522565 3.706387 1.397763 2.407199 0.000000 2.734801 6.760057 4.556621 3.983508 2.936169 1.399466 3.287065 4.055953 2.983453 4.218225 2.353542 4.237790 5.279907 3.772420 0.000000 7.881562 2.732446 9.236908 4.664028 7.243844 5.121761 7.797333 9.250201 6.000125 3.808720 5.105431 2.430481 1.391686 2.790635 5.835179 0.000000 6.390400 2.731456 7.430595 4.961352 6.761964 4.167852 7.189176 8.439262 5.872267 3.809090 4.751547 2.429822 2.789135 1.393926 4.505595 2.427532 0.000000 3.557552 9.736044 6.337850 4.459994 1.347350 3.509681 2.213242 1.323513 2.527648 5.730135 3.174090 6.443297 7.318747 6.610463 3.477241 8.218124 7.590651 0.000000 1.758566 7.860293 4.012224 5.002497 3.449809 2.438893 3.677604 3.756179 3.957813 5.160014 3.426167 5.347328 6.512465 4.762108 1.401957 7.090663 5.512875 3.510877 0.000000 4.025280 6.097292 4.021038 4.686213 3.414431 2.436197 3.304337 4.698482 3.368527 4.930686 3.095165 4.556235 5.335687 3.963751 1.401477 5.584006 4.280597 4.287772 2.400646 0.000000 7.566509 1.768286 8.393278 5.294964 7.359646 5.043684 7.765867 9.227473 6.296040 4.289513 5.340889 2.784531 2.395824 2.396572 5.480800 1.392117 1.389667 8.321054 6.633858 5.091519 0.000000 2.716332 8.357277 2.723533 6.312676 4.231437 3.717273 4.020528 4.130104 4.953114 6.459253 4.660371 6.477778 7.579307 5.721751 2.439442 7.982197 6.230075 4.296402 1.389898 2.789307 7.357868 0.000000 4.538206 6.694212 2.733155 6.060744 4.209484 3.710756 3.688607 5.019724 4.495468 6.269259 4.419312 5.826058 6.576830 5.057386 2.433144 6.655582 5.145598 4.964948 2.779726 1.388676 5.976838 2.425833 0.000000 4.005195 7.817091 1.764687 6.740582 4.543851 4.189590 4.008150 4.742919 5.156874 6.913734 5.040181 6.661629 7.587306 5.828606 2.792048 7.773486 6.053396 4.947101 2.388885 2.394058 7.052745 1.389886 1.390421 0.000000 4.512891 10.010117 5.108506 6.006916 2.093907 4.555157 1.320112 1.363172 3.494974 7.189348 4.434512 7.554816 8.331019 7.472678 3.894657 8.961300 8.164163 2.103546 3.805800 4.120292 8.866445 3.923912 4.243563 4.129776 0.000000 5.284403 7.139333 6.587385 3.285130 2.063415 2.964201 2.498046 4.221384 1.090778 4.596153 2.149081 4.671326 5.020526 5.010158 3.202292 5.635559 5.627736 3.356247 4.342211 3.111878 5.898011 5.160458 4.171454 5.068122 3.756735 0.000000 5.301443 8.323689 7.805629 2.679341 2.085201 3.346836 3.146437 4.013423 1.091635 4.422404 2.165025 5.018503 5.435778 5.670844 4.016502 6.376299 6.581301 2.861192 4.924789 4.450850 6.876803 5.962144 5.578036 6.223725 4.066064 1.762275 0.000000 6.024713 6.544161 9.739760 2.351759 6.127911 3.946602 7.258693 7.761141 5.000975 1.092064 3.717284 2.159666 2.765435 3.321315 5.291149 4.111581 4.508480 6.510846 6.185328 6.014697 4.803296 7.506042 7.358568 7.999535 8.098205 5.426904 5.030409 0.000000 4.358976 6.545880 8.259533 2.415928 5.252323 2.653143 6.323524 6.636960 4.424299 1.088947 2.923391 2.162684 3.426902 2.642139 3.901823 4.587289 4.031207 5.503803 4.594220 4.835207 4.805823 5.910665 6.094613 6.536482 7.014041 4.960434 4.762764 1.771056 0.000000 7.603290 4.872564 10.007890 3.290710 6.672526 4.819332 7.520121 8.701516 5.288325 2.729304 4.402222 2.155976 1.084925 3.393541 5.922988 2.140191 3.874037 7.501850 7.166893 6.054174 3.377014 8.304790 7.349618 8.364324 8.646168 5.188971 5.333611 2.638593 3.775025 0.000000 4.484465 4.873898 6.844764 3.979209 5.700011 2.738991 6.350680 7.087416 5.019774 2.724927 3.625900 2.150968 3.390830 1.082630 3.272752 3.873247 2.142559 6.215335 4.017014 3.723023 3.376371 4.986834 4.737867 5.276422 7.106322 5.166116 5.749196 3.603932 2.397282 4.292273 0.000000 8.903037 2.871135 10.071448 5.369269 7.967984 6.071873 8.481945 10.044027 6.666882 4.678292 5.923699 3.412963 2.155581 3.873529 6.779684 1.082908 3.407058 9.003153 8.075368 6.434575 2.154968 8.941796 7.468326 8.654935 9.698769 6.212533 6.944225 4.837957 5.542308 2.470874 4.956137 0.000000 6.444061 2.871574 6.931715 5.819503 7.173999 4.597466 7.464833 8.682812 6.457664 4.677540 5.373111 3.411268 3.871981 2.156094 4.644351 3.407822 1.082849 7.963328 5.472120 4.311247 2.153371 5.983172 4.915774 5.720972 8.354731 6.195331 7.270947 5.427693 4.713449 4.956874 2.473134 4.299853 0.000000 3.448076 9.983262 7.132294 4.112573 2.134588 3.557533 3.239996 2.153635 2.853064 5.362143 3.163983 6.295842 7.226303 6.586370 3.858638 8.261211 7.704868 1.078802 3.862818 4.887068 8.454704 4.842732 5.706913 5.666804 3.161829 3.863194 2.952206 6.025310 5.071060 7.330766 6.158687 9.064605 8.146569 0.000000 4.876862 5.350829 4.879027 4.376063 3.665742 2.651537 3.620977 5.314375 3.227376 4.654031 3.004704 4.079509 4.619055 3.636071 2.143048 4.761577 3.807284 4.749183 3.380555 1.083381 4.370099 3.872653 2.146094 3.379504 4.671961 2.702749 4.229144 5.695451 4.795406 5.312064 3.702271 5.528094 4.004508 5.313242 0.000000 2.849381 9.313532 2.869825 7.136476 4.946614 4.586989 4.727443 4.386991 5.812933 7.254836 5.529797 7.372953 8.535823 6.598023 3.416512 8.973615 7.139231 4.756038 2.149954 3.870966 8.323990 1.081674 3.408382 2.157845 4.350773 6.111762 6.766076 8.265133 6.601417 9.255654 5.773149 9.954905 6.833284 5.235389 4.954308 0.000000 5.620599 6.508125 2.878102 6.744769 4.919441 4.582820 4.225433 5.808145 5.117808 6.958572 5.173312 6.340332 6.910878 5.556047 3.412387 6.792546 5.395319 5.802288 3.862150 2.149231 6.054477 3.406026 1.082433 2.154314 4.857876 4.587790 6.165059 8.032318 6.896762 7.696450 5.391241 7.501682 5.105188 6.607315 2.477030 4.302944 0.000000 5.204884 10.577867 4.804495 7.042587 3.134972 5.457094 2.100429 2.156119 4.482478 8.174453 5.428981 8.448554 9.205754 8.265056 4.617756 9.739830 8.849833 3.145089 4.394549 4.645404 9.556610 4.174151 4.452150 4.195670 1.079247 4.595261 5.066178 9.112123 7.983572 9.566905 7.883214 10.461247 8.946525 4.174892 5.239255 4.467759 4.923479 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2190117 0.1132764 0.0889908 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= 660 RedAO= T EigKep= 1.05D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80794696411 -2653.80794696423 -0.000000000114 -2653.80794696 2 2.646220613754e+03 -1.172983839391e+04 3.695347797413e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT1790.700S Sun Jul 25 04:24:18 2021 GINC-DEPAZ02 PAULAPLA 25-Jul-2021 0 Wavefunction imibenconazole_trans CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.807947 RMSD=6.576e-10 Dipole=-1.8672698,1.7293129,-0.1445571 Quadrupole=-9.9560439,7.991044,1.9649999,-9.8810023,-7.9859536,-3.265257 PG=C01 [X(C17H13Cl3N4S1)] 0 1.6441894697 -0.1917781292 3.0902744982 0 -4.7237152186 -2.2214763302 -2.8951034461 0 3.7562368059 -3.5905605277 -0.5770280132 0 -1.5812479326 2.8962216385 0.6785930315 0 2.2219429616 2.204226187 -0.1157233133 0 -0.1615010182 0.6628101364 0.8418048199 0 3.0836214998 1.5745321044 -0.9600101896 0 4.089004374 2.0235439322 1.011349352 0 0.8569722232 2.5172501929 -0.512298315 0 -2.8288138237 1.6916874846 1.3230344635 0 -0.1930447523 1.8384346497 0.3672737184 0 -3.3111448242 0.7161202041 0.2834373821 0 -4.1207177916 1.1446539868 -0.7748722106 0 -2.954593763 -0.633599709 0.3532125883 0 0.7997869469 -0.291854049 0.4910232371 0 -4.5603871278 0.2538491193 -1.7495248596 0 -3.3860436297 -1.5411019978 -0.6128724238 0 2.8422657204 2.4659571355 1.0513450913 0 1.6759870062 -0.8216225943 1.4486776804 0 0.8324811342 -0.8389785507 -0.7988312327 0 -4.1803450571 -1.0821696663 -1.6567314537 0 2.5877418768 -1.8221184711 1.1331958637 0 1.723833786 -1.8498989104 -1.1334216023 0 2.5996753962 -2.3236503821 -0.1629933384 0 4.1859137415 1.4885884418 -0.2387186481 0 0.7313420846 2.1810776605 -1.5423473119 0 0.7208513947 3.6002658009 -0.497642394 0 -3.637518805 2.3366215938 1.6732622073 0 -2.3900435197 1.1872635139 2.1825946032 0 -4.4105731571 2.1877778251 -0.8451515865 0 -2.3277282191 -0.9820581067 1.1642027279 0 -5.186997056 0.5927546181 -2.565118884 0 -3.1020151606 -2.5843342898 -0.5532319164 0 2.3522610547 2.9572991366 1.8773552992 0 0.1432799444 -0.4569206513 -1.5423011794 0 3.270017901 -2.1970165353 1.8841751312 0 1.7400382085 -2.2547476415 -2.1371629243 0 5.0830119878 1.0268871184 -0.6218906748 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/ #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 imibenconazole_trans CONF12 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 35 35 35 32 14 14 14 14 12 12 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 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 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 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 3 3 3 0 2 2 2 2 0 0 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 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2734.5209126945 38 38 38 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 -0.0508016146 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.971880 0.000000 5.427852 8.897047 0.000000 5.074977 6.988365 8.493743 0.000000 4.043891 8.692178 6.012189 3.946398 0.000000 3.007733 6.564860 5.954235 2.651499 2.995602 0.000000 4.647217 8.894311 5.222764 5.117899 1.360818 3.822119 0.000000 3.899577 10.533024 5.843958 5.746656 2.188346 4.466222 2.258022 0.000000 4.575705 7.699179 6.761307 2.739847 1.455473 2.511938 2.459091 3.607115 0.000000 5.165108 6.057738 8.653050 1.850035 5.276634 2.899091 6.338999 6.932783 4.199407 0.000000 3.861596 6.903112 6.779566 1.772834 2.489830 1.268175 3.545119 4.334172 1.528716 2.807542 0.000000 5.766971 4.552796 8.320804 2.810967 5.743592 3.199199 6.570850 7.549929 4.609823 1.505037 3.314991 0.000000 7.068208 4.023658 9.192813 3.410199 6.464249 4.303628 7.219527 8.447637 5.170142 2.523782 4.148788 1.399667 0.000000 5.369872 4.025258 7.392172 3.801525 5.921967 3.117815 6.562046 7.556840 5.020458 2.522565 3.706387 1.397763 2.407199 0.000000 2.734801 6.760057 4.556621 3.983508 2.936169 1.399466 3.287065 4.055953 2.983453 4.218225 2.353542 4.237790 5.279907 3.772420 0.000000 7.881562 2.732446 9.236908 4.664028 7.243844 5.121761 7.797333 9.250201 6.000125 3.808720 5.105431 2.430481 1.391686 2.790635 5.835179 0.000000 6.390400 2.731456 7.430595 4.961352 6.761964 4.167852 7.189176 8.439262 5.872267 3.809090 4.751547 2.429822 2.789135 1.393926 4.505595 2.427532 0.000000 3.557552 9.736044 6.337850 4.459994 1.347350 3.509681 2.213242 1.323513 2.527648 5.730135 3.174090 6.443297 7.318747 6.610463 3.477241 8.218124 7.590651 0.000000 1.758566 7.860293 4.012224 5.002497 3.449809 2.438893 3.677604 3.756179 3.957813 5.160014 3.426167 5.347328 6.512465 4.762108 1.401957 7.090663 5.512875 3.510877 0.000000 4.025280 6.097292 4.021038 4.686213 3.414431 2.436197 3.304337 4.698482 3.368527 4.930686 3.095165 4.556235 5.335687 3.963751 1.401477 5.584006 4.280597 4.287772 2.400646 0.000000 7.566509 1.768286 8.393278 5.294964 7.359646 5.043684 7.765867 9.227473 6.296040 4.289513 5.340889 2.784531 2.395824 2.396572 5.480800 1.392117 1.389667 8.321054 6.633858 5.091519 0.000000 2.716332 8.357277 2.723533 6.312676 4.231437 3.717273 4.020528 4.130104 4.953114 6.459253 4.660371 6.477778 7.579307 5.721751 2.439442 7.982197 6.230075 4.296402 1.389898 2.789307 7.357868 0.000000 4.538206 6.694212 2.733155 6.060744 4.209484 3.710756 3.688607 5.019724 4.495468 6.269259 4.419312 5.826058 6.576830 5.057386 2.433144 6.655582 5.145598 4.964948 2.779726 1.388676 5.976838 2.425833 0.000000 4.005195 7.817091 1.764687 6.740582 4.543851 4.189590 4.008150 4.742919 5.156874 6.913734 5.040181 6.661629 7.587306 5.828606 2.792048 7.773486 6.053396 4.947101 2.388885 2.394058 7.052745 1.389886 1.390421 0.000000 4.512891 10.010117 5.108506 6.006916 2.093907 4.555157 1.320112 1.363172 3.494974 7.189348 4.434512 7.554816 8.331019 7.472678 3.894657 8.961300 8.164163 2.103546 3.805800 4.120292 8.866445 3.923912 4.243563 4.129776 0.000000 5.284403 7.139333 6.587385 3.285130 2.063415 2.964201 2.498046 4.221384 1.090778 4.596153 2.149081 4.671326 5.020526 5.010158 3.202292 5.635559 5.627736 3.356247 4.342211 3.111878 5.898011 5.160458 4.171454 5.068122 3.756735 0.000000 5.301443 8.323689 7.805629 2.679341 2.085201 3.346836 3.146437 4.013423 1.091635 4.422404 2.165025 5.018503 5.435778 5.670844 4.016502 6.376299 6.581301 2.861192 4.924789 4.450850 6.876803 5.962144 5.578036 6.223725 4.066064 1.762275 0.000000 6.024713 6.544161 9.739760 2.351759 6.127911 3.946602 7.258693 7.761141 5.000975 1.092064 3.717284 2.159666 2.765435 3.321315 5.291149 4.111581 4.508480 6.510846 6.185328 6.014697 4.803296 7.506042 7.358568 7.999535 8.098205 5.426904 5.030409 0.000000 4.358976 6.545880 8.259533 2.415928 5.252323 2.653143 6.323524 6.636960 4.424299 1.088947 2.923391 2.162684 3.426902 2.642139 3.901823 4.587289 4.031207 5.503803 4.594220 4.835207 4.805823 5.910665 6.094613 6.536482 7.014041 4.960434 4.762764 1.771056 0.000000 7.603290 4.872564 10.007890 3.290710 6.672526 4.819332 7.520121 8.701516 5.288325 2.729304 4.402222 2.155976 1.084925 3.393541 5.922988 2.140191 3.874037 7.501850 7.166893 6.054174 3.377014 8.304790 7.349618 8.364324 8.646168 5.188971 5.333611 2.638593 3.775025 0.000000 4.484465 4.873898 6.844764 3.979209 5.700011 2.738991 6.350680 7.087416 5.019774 2.724927 3.625900 2.150968 3.390830 1.082630 3.272752 3.873247 2.142559 6.215335 4.017014 3.723023 3.376371 4.986834 4.737867 5.276422 7.106322 5.166116 5.749196 3.603932 2.397282 4.292273 0.000000 8.903037 2.871135 10.071448 5.369269 7.967984 6.071873 8.481945 10.044027 6.666882 4.678292 5.923699 3.412963 2.155581 3.873529 6.779684 1.082908 3.407058 9.003153 8.075368 6.434575 2.154968 8.941796 7.468326 8.654935 9.698769 6.212533 6.944225 4.837957 5.542308 2.470874 4.956137 0.000000 6.444061 2.871574 6.931715 5.819503 7.173999 4.597466 7.464833 8.682812 6.457664 4.677540 5.373111 3.411268 3.871981 2.156094 4.644351 3.407822 1.082849 7.963328 5.472120 4.311247 2.153371 5.983172 4.915774 5.720972 8.354731 6.195331 7.270947 5.427693 4.713449 4.956874 2.473134 4.299853 0.000000 3.448076 9.983262 7.132294 4.112573 2.134588 3.557533 3.239996 2.153635 2.853064 5.362143 3.163983 6.295842 7.226303 6.586370 3.858638 8.261211 7.704868 1.078802 3.862818 4.887068 8.454704 4.842732 5.706913 5.666804 3.161829 3.863194 2.952206 6.025310 5.071060 7.330766 6.158687 9.064605 8.146569 0.000000 4.876862 5.350829 4.879027 4.376063 3.665742 2.651537 3.620977 5.314375 3.227376 4.654031 3.004704 4.079509 4.619055 3.636071 2.143048 4.761577 3.807284 4.749183 3.380555 1.083381 4.370099 3.872653 2.146094 3.379504 4.671961 2.702749 4.229144 5.695451 4.795406 5.312064 3.702271 5.528094 4.004508 5.313242 0.000000 2.849381 9.313532 2.869825 7.136476 4.946614 4.586989 4.727443 4.386991 5.812933 7.254836 5.529797 7.372953 8.535823 6.598023 3.416512 8.973615 7.139231 4.756038 2.149954 3.870966 8.323990 1.081674 3.408382 2.157845 4.350773 6.111762 6.766076 8.265133 6.601417 9.255654 5.773149 9.954905 6.833284 5.235389 4.954308 0.000000 5.620599 6.508125 2.878102 6.744769 4.919441 4.582820 4.225433 5.808145 5.117808 6.958572 5.173312 6.340332 6.910878 5.556047 3.412387 6.792546 5.395319 5.802288 3.862150 2.149231 6.054477 3.406026 1.082433 2.154314 4.857876 4.587790 6.165059 8.032318 6.896762 7.696450 5.391241 7.501682 5.105188 6.607315 2.477030 4.302944 0.000000 5.204884 10.577867 4.804495 7.042587 3.134972 5.457094 2.100429 2.156119 4.482478 8.174453 5.428981 8.448554 9.205754 8.265056 4.617756 9.739830 8.849833 3.145089 4.394549 4.645404 9.556610 4.174151 4.452150 4.195670 1.079247 4.595261 5.066178 9.112123 7.983572 9.566905 7.883214 10.461247 8.946525 4.174892 5.239255 4.467759 4.923479 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2190117 0.1132764 0.0889908 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= 660 RedAO= T EigKep= 1.05D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.66D-07 NBFU= 658 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= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80794696411 -2653.80794696396 0.000000000147 -2653.80794696 2 2.646220613755e+03 -1.172983839391e+04 3.695347797413e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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 4.0675 304.81 0.1261 0.000 105 106 0.67871 -2653.65846802 2 Singlet-A 4.5518 272.39 0.0193 0.000 102 106 -0.22824 105 107 0.52774 105 108 -0.37620 3 Singlet-A 4.7131 263.07 0.0175 0.000 102 106 0.10452 105 107 0.42823 105 108 0.52379 4 Singlet-A 4.7872 258.99 0.1371 0.000 104 106 0.67914 105 110 -0.11626 5 Singlet-A 4.9969 248.12 0.0643 0.000 103 106 -0.23724 105 109 0.56522 105 110 0.30707 6 Singlet-A 5.0207 246.95 0.0226 0.000 101 107 0.11962 103 106 0.33579 103 107 -0.13733 104 107 -0.11095 104 109 -0.24444 105 109 0.36494 105 110 -0.31537 7 Singlet-A 5.0664 244.72 0.0220 0.000 101 107 -0.24656 101 108 -0.11353 101 109 -0.11285 103 106 0.14874 103 107 0.11470 104 107 -0.26909 104 108 -0.27349 104 109 0.38528 105 109 0.12437 105 110 -0.13885 8 Singlet-A 5.1132 242.48 0.0938 0.000 103 106 0.17714 103 107 -0.22528 104 107 -0.35470 104 109 -0.11095 105 108 0.12168 105 110 0.40929 105 111 -0.23132 9 Singlet-A 5.1519 240.66 0.0113 0.000 104 107 -0.12047 105 111 0.38863 105 112 0.54375 10 Singlet-A 5.1810 239.30 0.0575 0.000 103 106 0.43159 103 107 0.27172 103 108 0.10612 104 107 0.32531 105 110 0.21275 105 111 -0.14204 105 112 0.16939 PT51080.400S Sun Jul 25 05:18:04 2021 GINC-DEPAZ02 PAULAPLA 25-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.807947 RMSD=7.572e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 1.6441894697 -0.1917781292 3.0902744982 0 -4.7237152186 -2.2214763302 -2.8951034461 0 3.7562368059 -3.5905605277 -0.5770280132 0 -1.5812479326 2.8962216385 0.6785930315 0 2.2219429616 2.204226187 -0.1157233133 0 -0.1615010182 0.6628101364 0.8418048199 0 3.0836214998 1.5745321044 -0.9600101896 0 4.089004374 2.0235439322 1.011349352 0 0.8569722232 2.5172501929 -0.512298315 0 -2.8288138237 1.6916874846 1.3230344635 0 -0.1930447523 1.8384346497 0.3672737184 0 -3.3111448242 0.7161202041 0.2834373821 0 -4.1207177916 1.1446539868 -0.7748722106 0 -2.954593763 -0.633599709 0.3532125883 0 0.7997869469 -0.291854049 0.4910232371 0 -4.5603871278 0.2538491193 -1.7495248596 0 -3.3860436297 -1.5411019978 -0.6128724238 0 2.8422657204 2.4659571355 1.0513450913 0 1.6759870062 -0.8216225943 1.4486776804 0 0.8324811342 -0.8389785507 -0.7988312327 0 -4.1803450571 -1.0821696663 -1.6567314537 0 2.5877418768 -1.8221184711 1.1331958637 0 1.723833786 -1.8498989104 -1.1334216023 0 2.5996753962 -2.3236503821 -0.1629933384 0 4.1859137415 1.4885884418 -0.2387186481 0 0.7313420846 2.1810776605 -1.5423473119 0 0.7208513947 3.6002658009 -0.497642394 0 -3.637518805 2.3366215938 1.6732622073 0 -2.3900435197 1.1872635139 2.1825946032 0 -4.4105731571 2.1877778251 -0.8451515865 0 -2.3277282191 -0.9820581067 1.1642027279 0 -5.186997056 0.5927546181 -2.565118884 0 -3.1020151606 -2.5843342898 -0.5532319164 0 2.3522610547 2.9572991366 1.8773552992 0 0.1432799444 -0.4569206513 -1.5423011794 0 3.270017901 -2.1970165353 1.8841751312 0 1.7400382085 -2.2547476415 -2.1371629243 0 5.0830119878 1.0268871184 -0.6218906748 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/octanol/ #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 imibenconazole_trans CONF12 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 35 35 35 32 14 14 14 14 12 12 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 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 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 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 3 3 3 0 2 2 2 2 0 0 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 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2734.5209126945 38 38 38 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 -0.0508016146 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.971880 0.000000 5.427852 8.897047 0.000000 5.074977 6.988365 8.493743 0.000000 4.043891 8.692178 6.012189 3.946398 0.000000 3.007733 6.564860 5.954235 2.651499 2.995602 0.000000 4.647217 8.894311 5.222764 5.117899 1.360818 3.822119 0.000000 3.899577 10.533024 5.843958 5.746656 2.188346 4.466222 2.258022 0.000000 4.575705 7.699179 6.761307 2.739847 1.455473 2.511938 2.459091 3.607115 0.000000 5.165108 6.057738 8.653050 1.850035 5.276634 2.899091 6.338999 6.932783 4.199407 0.000000 3.861596 6.903112 6.779566 1.772834 2.489830 1.268175 3.545119 4.334172 1.528716 2.807542 0.000000 5.766971 4.552796 8.320804 2.810967 5.743592 3.199199 6.570850 7.549929 4.609823 1.505037 3.314991 0.000000 7.068208 4.023658 9.192813 3.410199 6.464249 4.303628 7.219527 8.447637 5.170142 2.523782 4.148788 1.399667 0.000000 5.369872 4.025258 7.392172 3.801525 5.921967 3.117815 6.562046 7.556840 5.020458 2.522565 3.706387 1.397763 2.407199 0.000000 2.734801 6.760057 4.556621 3.983508 2.936169 1.399466 3.287065 4.055953 2.983453 4.218225 2.353542 4.237790 5.279907 3.772420 0.000000 7.881562 2.732446 9.236908 4.664028 7.243844 5.121761 7.797333 9.250201 6.000125 3.808720 5.105431 2.430481 1.391686 2.790635 5.835179 0.000000 6.390400 2.731456 7.430595 4.961352 6.761964 4.167852 7.189176 8.439262 5.872267 3.809090 4.751547 2.429822 2.789135 1.393926 4.505595 2.427532 0.000000 3.557552 9.736044 6.337850 4.459994 1.347350 3.509681 2.213242 1.323513 2.527648 5.730135 3.174090 6.443297 7.318747 6.610463 3.477241 8.218124 7.590651 0.000000 1.758566 7.860293 4.012224 5.002497 3.449809 2.438893 3.677604 3.756179 3.957813 5.160014 3.426167 5.347328 6.512465 4.762108 1.401957 7.090663 5.512875 3.510877 0.000000 4.025280 6.097292 4.021038 4.686213 3.414431 2.436197 3.304337 4.698482 3.368527 4.930686 3.095165 4.556235 5.335687 3.963751 1.401477 5.584006 4.280597 4.287772 2.400646 0.000000 7.566509 1.768286 8.393278 5.294964 7.359646 5.043684 7.765867 9.227473 6.296040 4.289513 5.340889 2.784531 2.395824 2.396572 5.480800 1.392117 1.389667 8.321054 6.633858 5.091519 0.000000 2.716332 8.357277 2.723533 6.312676 4.231437 3.717273 4.020528 4.130104 4.953114 6.459253 4.660371 6.477778 7.579307 5.721751 2.439442 7.982197 6.230075 4.296402 1.389898 2.789307 7.357868 0.000000 4.538206 6.694212 2.733155 6.060744 4.209484 3.710756 3.688607 5.019724 4.495468 6.269259 4.419312 5.826058 6.576830 5.057386 2.433144 6.655582 5.145598 4.964948 2.779726 1.388676 5.976838 2.425833 0.000000 4.005195 7.817091 1.764687 6.740582 4.543851 4.189590 4.008150 4.742919 5.156874 6.913734 5.040181 6.661629 7.587306 5.828606 2.792048 7.773486 6.053396 4.947101 2.388885 2.394058 7.052745 1.389886 1.390421 0.000000 4.512891 10.010117 5.108506 6.006916 2.093907 4.555157 1.320112 1.363172 3.494974 7.189348 4.434512 7.554816 8.331019 7.472678 3.894657 8.961300 8.164163 2.103546 3.805800 4.120292 8.866445 3.923912 4.243563 4.129776 0.000000 5.284403 7.139333 6.587385 3.285130 2.063415 2.964201 2.498046 4.221384 1.090778 4.596153 2.149081 4.671326 5.020526 5.010158 3.202292 5.635559 5.627736 3.356247 4.342211 3.111878 5.898011 5.160458 4.171454 5.068122 3.756735 0.000000 5.301443 8.323689 7.805629 2.679341 2.085201 3.346836 3.146437 4.013423 1.091635 4.422404 2.165025 5.018503 5.435778 5.670844 4.016502 6.376299 6.581301 2.861192 4.924789 4.450850 6.876803 5.962144 5.578036 6.223725 4.066064 1.762275 0.000000 6.024713 6.544161 9.739760 2.351759 6.127911 3.946602 7.258693 7.761141 5.000975 1.092064 3.717284 2.159666 2.765435 3.321315 5.291149 4.111581 4.508480 6.510846 6.185328 6.014697 4.803296 7.506042 7.358568 7.999535 8.098205 5.426904 5.030409 0.000000 4.358976 6.545880 8.259533 2.415928 5.252323 2.653143 6.323524 6.636960 4.424299 1.088947 2.923391 2.162684 3.426902 2.642139 3.901823 4.587289 4.031207 5.503803 4.594220 4.835207 4.805823 5.910665 6.094613 6.536482 7.014041 4.960434 4.762764 1.771056 0.000000 7.603290 4.872564 10.007890 3.290710 6.672526 4.819332 7.520121 8.701516 5.288325 2.729304 4.402222 2.155976 1.084925 3.393541 5.922988 2.140191 3.874037 7.501850 7.166893 6.054174 3.377014 8.304790 7.349618 8.364324 8.646168 5.188971 5.333611 2.638593 3.775025 0.000000 4.484465 4.873898 6.844764 3.979209 5.700011 2.738991 6.350680 7.087416 5.019774 2.724927 3.625900 2.150968 3.390830 1.082630 3.272752 3.873247 2.142559 6.215335 4.017014 3.723023 3.376371 4.986834 4.737867 5.276422 7.106322 5.166116 5.749196 3.603932 2.397282 4.292273 0.000000 8.903037 2.871135 10.071448 5.369269 7.967984 6.071873 8.481945 10.044027 6.666882 4.678292 5.923699 3.412963 2.155581 3.873529 6.779684 1.082908 3.407058 9.003153 8.075368 6.434575 2.154968 8.941796 7.468326 8.654935 9.698769 6.212533 6.944225 4.837957 5.542308 2.470874 4.956137 0.000000 6.444061 2.871574 6.931715 5.819503 7.173999 4.597466 7.464833 8.682812 6.457664 4.677540 5.373111 3.411268 3.871981 2.156094 4.644351 3.407822 1.082849 7.963328 5.472120 4.311247 2.153371 5.983172 4.915774 5.720972 8.354731 6.195331 7.270947 5.427693 4.713449 4.956874 2.473134 4.299853 0.000000 3.448076 9.983262 7.132294 4.112573 2.134588 3.557533 3.239996 2.153635 2.853064 5.362143 3.163983 6.295842 7.226303 6.586370 3.858638 8.261211 7.704868 1.078802 3.862818 4.887068 8.454704 4.842732 5.706913 5.666804 3.161829 3.863194 2.952206 6.025310 5.071060 7.330766 6.158687 9.064605 8.146569 0.000000 4.876862 5.350829 4.879027 4.376063 3.665742 2.651537 3.620977 5.314375 3.227376 4.654031 3.004704 4.079509 4.619055 3.636071 2.143048 4.761577 3.807284 4.749183 3.380555 1.083381 4.370099 3.872653 2.146094 3.379504 4.671961 2.702749 4.229144 5.695451 4.795406 5.312064 3.702271 5.528094 4.004508 5.313242 0.000000 2.849381 9.313532 2.869825 7.136476 4.946614 4.586989 4.727443 4.386991 5.812933 7.254836 5.529797 7.372953 8.535823 6.598023 3.416512 8.973615 7.139231 4.756038 2.149954 3.870966 8.323990 1.081674 3.408382 2.157845 4.350773 6.111762 6.766076 8.265133 6.601417 9.255654 5.773149 9.954905 6.833284 5.235389 4.954308 0.000000 5.620599 6.508125 2.878102 6.744769 4.919441 4.582820 4.225433 5.808145 5.117808 6.958572 5.173312 6.340332 6.910878 5.556047 3.412387 6.792546 5.395319 5.802288 3.862150 2.149231 6.054477 3.406026 1.082433 2.154314 4.857876 4.587790 6.165059 8.032318 6.896762 7.696450 5.391241 7.501682 5.105188 6.607315 2.477030 4.302944 0.000000 5.204884 10.577867 4.804495 7.042587 3.134972 5.457094 2.100429 2.156119 4.482478 8.174453 5.428981 8.448554 9.205754 8.265056 4.617756 9.739830 8.849833 3.145089 4.394549 4.645404 9.556610 4.174151 4.452150 4.195670 1.079247 4.595261 5.066178 9.112123 7.983572 9.566905 7.883214 10.461247 8.946525 4.174892 5.239255 4.467759 4.923479 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2190117 0.1132764 0.0889908 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= 1124 RedAO= T EigKep= 1.13D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.22D-07 NBFU= 1119 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= 1255 1255 1255 1255 1255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81183646759 -2653.89027908342 -0.078442615826 -2653.89010806435 0.000171019065 -2653.89082360853 -0.000715544184 -2653.89088231607 -0.000058707531 -2653.89088719837 -0.000004882309 -2653.89088812370 -0.000000925324 -2653.89088814745 -0.000000023752 -2653.89088815748 -0.000000010031 -2653.89088815793 -0.000000000445 -2653.89088815772 0.000000000208 -2653.89088815812 -0.000000000404 -2653.89088816 12 2.645855816232e+03 -1.173003612079e+04 3.695827380612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT48770.400S Sun Jul 25 06:09:12 2021 GINC-DEPAZ02 PAULAPLA 25-Jul-2021 0 Single Point imibenconazole_trans CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8908882 RMSD=4.788e-09 Dipole=-1.8808721,1.7393704,-0.1193427 Quadrupole=-9.790397,7.9338065,1.8565904,-9.6757236,-8.0740051,-3.298002 PG=C01 [X(C17H13Cl3N4S1)] 0 1.6441894697 -0.1917781292 3.0902744982 0 -4.7237152186 -2.2214763302 -2.8951034461 0 3.7562368059 -3.5905605277 -0.5770280132 0 -1.5812479326 2.8962216385 0.6785930315 0 2.2219429616 2.204226187 -0.1157233133 0 -0.1615010182 0.6628101364 0.8418048199 0 3.0836214998 1.5745321044 -0.9600101896 0 4.089004374 2.0235439322 1.011349352 0 0.8569722232 2.5172501929 -0.512298315 0 -2.8288138237 1.6916874846 1.3230344635 0 -0.1930447523 1.8384346497 0.3672737184 0 -3.3111448242 0.7161202041 0.2834373821 0 -4.1207177916 1.1446539868 -0.7748722106 0 -2.954593763 -0.633599709 0.3532125883 0 0.7997869469 -0.291854049 0.4910232371 0 -4.5603871278 0.2538491193 -1.7495248596 0 -3.3860436297 -1.5411019978 -0.6128724238 0 2.8422657204 2.4659571355 1.0513450913 0 1.6759870062 -0.8216225943 1.4486776804 0 0.8324811342 -0.8389785507 -0.7988312327 0 -4.1803450571 -1.0821696663 -1.6567314537 0 2.5877418768 -1.8221184711 1.1331958637 0 1.723833786 -1.8498989104 -1.1334216023 0 2.5996753962 -2.3236503821 -0.1629933384 0 4.1859137415 1.4885884418 -0.2387186481 0 0.7313420846 2.1810776605 -1.5423473119 0 0.7208513947 3.6002658009 -0.497642394 0 -3.637518805 2.3366215938 1.6732622073 0 -2.3900435197 1.1872635139 2.1825946032 0 -4.4105731571 2.1877778251 -0.8451515865 0 -2.3277282191 -0.9820581067 1.1642027279 0 -5.186997056 0.5927546181 -2.565118884 0 -3.1020151606 -2.5843342898 -0.5532319164 0 2.3522610547 2.9572991366 1.8773552992 0 0.1432799444 -0.4569206513 -1.5423011794 0 3.270017901 -2.1970165353 1.8841751312 0 1.7400382085 -2.2547476415 -2.1371629243 0 5.0830119878 1.0268871184 -0.6218906748