Gaussian 16 GINC-CIBELES2-325 PAULAPLA Optimization imibenconazole_cis CONF136octanol EM64L-G16RevC.01 23-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-2564830/Gau-2421.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564830/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/octanol/CONF1 #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_cis CONF136 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 1.7258 1.7336 1.73 1.8189 1.7538 1.3339 1.4395 1.3359 1.2602 1.3862 1.3078 1.3092 1.3475 1.514 1.0897 1.0904 1.5003 1.0888 1.092 1.3921 1.39 1.3855 1.0832 1.3874 1.0822 1.3949 1.3939 1.3868 1.0816 1.3846 1.0816 1.0786 1.3842 1.384 1.0826 1.3853 1.0814 1.3851 1.0811 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 100.1764 121.6049 109.9295 128.2087 124.0888 102.5671 102.6305 111.7422 109.8267 107.6803 110.6015 109.5428 107.3026 112.2768 109.5404 103.9294 111.6838 111.5024 107.5334 119.9707 114.023 126.0056 120.8624 120.5081 118.6215 121.0593 120.1247 118.8121 121.118 119.9108 118.9689 120.8113 120.9864 117.9851 119.1349 120.1334 120.7317 119.09 120.1088 120.7977 109.9812 123.3052 126.7112 118.8255 119.5519 121.6213 121.2724 119.2157 119.4967 119.485 119.54 120.9748 118.8548 120.2383 120.9066 119.2357 119.8496 120.9139 119.1725 119.7975 121.0296 114.8861 121.8348 123.2787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 60.4402 -64.2459 -178.9154 17.4383 -162.8547 175.3374 0.7094 -105.4042 131.4704 14.9343 68.1645 -54.9609 -171.4971 -0.7688 179.7607 -174.9447 5.5849 -172.5066 7.8242 -107.094 78.3692 -0.4424 179.3365 0.4555 179.9034 0.0021 -179.7732 47.6983 -132.6154 170.3828 -9.9309 -71.5446 108.1417 56.793 -122.1582 -179.7121 1.3367 -59.374 121.6748 -178.7561 0.5181 0.2145 179.4887 178.969 -0.4725 -0.0053 -179.4469 -0.0838 179.8186 -179.3674 0.535 -0.3293 -179.6514 179.1174 -0.2047 5.4959 -174.9185 -179.8074 -0.2217 175.0858 -3.4888 0.3988 -178.1759 179.608 -0.2613 -0.2938 179.8369 -179.4046 0.4646 -0.0873 179.7819 179.5822 -0.2301 -0.0004 -179.8127 -0.3502 179.9739 178.2205 -1.4554 179.7894 0.0557 -0.3996 179.8667 -179.6153 0.1167 0.057 179.7891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2745.3246505467 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.47D-07 NBFU= 658 Berny optimization. local minimum Step number 30 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00380 0.00627 0.00939 0.01440 0.01629 0.01741 0.02122 0.02134 0.02230 0.02248 0.02256 0.02267 0.02270 0.02279 0.02285 0.02288 0.02289 0.02297 0.02302 0.02312 0.02355 0.02423 0.02445 0.02626 0.02670 0.03144 0.03818 0.04053 0.05965 0.06416 0.06738 0.06781 0.07427 0.07562 0.10159 0.11701 0.14041 0.14397 0.15803 0.15900 0.15958 0.15968 0.16004 0.16014 0.16041 0.16071 0.16397 0.18152 0.20975 0.22011 0.22491 0.22622 0.23039 0.23347 0.23865 0.24365 0.24577 0.24927 0.24996 0.25006 0.25157 0.25617 0.26064 0.26809 0.27482 0.28012 0.29971 0.30262 0.32305 0.32619 0.33020 0.34478 0.34786 0.34921 0.34936 0.35417 0.35631 0.35718 0.35797 0.35815 0.35844 0.35909 0.36079 0.36483 0.36654 0.40880 0.43105 0.43268 0.43427 0.43888 0.44915 0.47125 0.47684 0.47710 0.47858 0.48041 0.48160 0.48305 0.49398 0.50205 0.52635 0.54037 0.56472 0.61194 0.62996 0.70144 0.87523 -4.59380278e-06 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 3.32539 3.34178 3.33381 3.49868 3.35389 2.56841 2.75345 2.54537 2.39816 2.64962 2.49654 2.50236 2.57404 2.88326 2.05909 2.06048 2.84661 2.05766 2.06487 2.64441 2.64014 2.63001 2.04952 2.63404 2.04733 2.64860 2.64880 2.63061 2.04628 2.62602 2.04628 2.03841 2.62875 2.62581 2.04643 2.62599 2.04439 2.62904 2.04580 2.03959 1.76436 2.12357 1.91395 2.24339 2.15178 1.79236 1.79808 1.94890 1.90378 1.87371 1.91914 1.92462 1.89228 1.97282 1.89563 1.79530 1.94884 1.94932 1.89443 2.10061 1.99007 2.19225 2.11222 2.09824 2.07245 2.11252 2.09350 2.07702 2.11334 2.08946 2.08025 2.12901 2.09233 2.05807 2.07367 2.10517 2.10433 2.07301 2.10421 2.10584 1.92030 2.14422 2.21867 2.08369 2.07398 2.12542 2.11697 2.07051 2.09562 2.08035 2.08159 2.12123 2.06840 2.10131 2.11346 2.07735 2.09926 2.10657 2.07610 2.08698 2.12010 2.00004 2.12724 2.15590 1.04296 -1.12996 -3.13541 0.33888 -2.77970 3.08394 0.00902 -1.85983 2.29865 0.25168 1.20147 -0.92323 -2.97021 -0.00951 3.13094 -3.07855 0.06189 -3.02370 0.09205 -1.66451 1.57225 -0.00585 3.13195 0.00548 -3.13491 0.00041 -3.13732 1.12033 -1.99684 -3.04704 0.11898 -0.96128 2.20473 1.05171 -2.06434 -3.08786 0.07928 -0.96296 2.20418 -3.10415 0.01872 0.01227 3.13514 3.10970 -0.01388 -0.00692 -3.13051 -0.00276 3.13210 -3.12581 0.00905 -0.00775 -3.13229 3.11593 -0.00861 0.09831 -3.05831 -3.13666 -0.01010 3.06187 -0.06563 0.01163 -3.11587 3.12461 -0.01254 -0.01025 3.13579 -3.11943 0.01771 0.00508 -3.14096 3.13034 -0.00564 0.00369 -3.13228 -0.00678 3.13804 3.12052 -0.01785 -3.14087 0.00151 -0.00493 3.13744 -3.14079 0.00002 -0.00243 3.13837 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00006 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00005 -0.00005 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00005 -0.00004 -0.00002 0.00007 0.00000 0.00003 0.00000 0.00007 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00006 0.00005 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00010 -0.00009 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00005 -0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00005 -0.00004 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00007 -0.00009 -0.00014 -0.00013 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 0.00005 -0.00007 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00008 -0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00005 -0.00005 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00008 0.00003 -0.00001 0.00002 0.00004 -0.00012 0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00005 -0.00005 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00007 -0.00014 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-0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00005 -0.00004 0.00007 -0.00005 -0.00001 0.00008 -0.00005 -0.00004 0.00003 0.00001 -0.00005 0.00006 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00006 -0.00003 0.00000 0.00003 -0.00019 -0.00025 -0.00026 -0.00014 -0.00036 -0.00033 -0.00006 -0.00000 -0.00003 -0.00011 -0.00033 -0.00036 -0.00044 -0.00004 0.00001 0.00026 0.00031 -0.00018 0.00007 -0.00036 -0.00019 0.00014 -0.00002 0.00012 0.00006 -0.00017 -0.00000 0.00031 0.00007 0.00045 0.00021 0.00048 0.00024 -0.00026 -0.00025 -0.00013 -0.00012 -0.00012 -0.00011 0.00016 0.00010 0.00015 0.00008 -0.00007 -0.00019 -0.00005 -0.00017 -0.00010 -0.00001 -0.00003 0.00006 -0.00009 -0.00007 0.00003 0.00005 -0.00004 0.00008 -0.00021 -0.00008 -0.00005 0.00023 0.00010 0.00038 -0.00000 -0.00005 -0.00010 -0.00014 0.00010 0.00014 0.00007 0.00012 0.00013 0.00007 0.00001 -0.00006 -0.00005 0.00007 -0.00033 -0.00021 -0.00001 0.00005 0.00005 0.00012 0.00003 -0.00003 -0.00009 -0.00015 3.32532 3.34176 3.33378 3.49860 3.35383 2.56839 2.75345 2.54539 2.39813 2.64955 2.49656 2.50238 2.57406 2.88329 2.05909 2.06050 2.84657 2.05765 2.06487 2.64443 2.64016 2.63003 2.04952 2.63405 2.04731 2.64865 2.64879 2.63062 2.04629 2.62605 2.04627 2.03837 2.62877 2.62580 2.04640 2.62599 2.04439 2.62902 2.04580 2.03959 1.76444 2.12349 1.91395 2.24344 2.15190 1.79238 1.79809 1.94883 1.90394 1.87361 1.91911 1.92462 1.89232 1.97284 1.89573 1.79518 1.94882 1.94932 1.89445 2.10071 1.98993 2.19230 2.11215 2.09832 2.07244 2.11253 2.09352 2.07699 2.11332 2.08949 2.08024 2.12914 2.09227 2.05799 2.07368 2.10516 2.10433 2.07305 2.10417 2.10584 1.92028 2.14427 2.21863 2.08375 2.07392 2.12541 2.11705 2.07046 2.09558 2.08038 2.08161 2.12118 2.06846 2.10129 2.11342 2.07735 2.09925 2.10658 2.07614 2.08700 2.12004 2.00001 2.12724 2.15593 1.04277 -1.13021 -3.13567 0.33874 -2.78006 3.08362 0.00897 -1.85984 2.29862 0.25157 1.20113 -0.92359 -2.97065 -0.00955 3.13095 -3.07829 0.06221 -3.02387 0.09212 -1.66487 1.57206 -0.00571 3.13193 0.00560 -3.13485 0.00024 -3.13733 1.12064 -1.99677 -3.04659 0.11919 -0.96080 2.20497 1.05145 -2.06458 -3.08799 0.07916 -0.96308 2.20407 -3.10399 0.01882 0.01241 3.13522 3.10964 -0.01407 -0.00697 -3.13068 -0.00286 3.13209 -3.12584 0.00911 -0.00785 -3.13236 3.11595 -0.00856 0.09827 -3.05822 -3.13687 -0.01018 3.06183 -0.06539 0.01173 -3.11549 3.12461 -0.01258 -0.01035 3.13565 -3.11933 0.01785 0.00516 -3.14084 3.13048 -0.00557 0.00370 -3.13234 -0.00683 3.13811 3.12019 -0.01806 -3.14088 0.00156 -0.00488 3.13756 -3.14075 -0.00002 -0.00252 3.13822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000026 0.001668 0.000503 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.323227e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.7597 1.7684 1.7642 1.8514 1.7748 1.3591 1.4571 1.347 1.2691 1.4021 1.3211 1.3242 1.3621 1.5258 1.0896 1.0904 1.5064 1.0889 1.0927 1.3994 1.3971 1.3917 1.0846 1.3939 1.0834 1.4016 1.4017 1.3921 1.0828 1.3896 1.0828 1.0787 1.3911 1.3895 1.0829 1.3896 1.0818 1.3912 1.0826 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 38 101.0903 121.6717 109.661 128.5367 123.2881 102.6949 103.0223 111.6639 109.0788 107.3556 109.9584 110.2728 108.4197 113.0342 108.6115 102.8631 111.6601 111.6881 108.5427 120.3562 114.0224 125.6067 121.0213 120.2202 118.7427 121.0383 119.9489 119.0043 121.0854 119.7172 119.1895 121.9835 119.8816 117.9189 118.8124 120.6174 120.569 118.7747 120.5624 120.6557 110.025 122.8547 127.1203 119.3865 118.8302 121.7778 121.2935 118.6314 120.0701 119.1955 119.2665 121.5375 118.5105 120.3963 121.0924 119.0234 120.2788 120.6976 118.9517 119.5754 121.4729 114.5939 121.8816 123.5241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 59.757 -64.742 -179.6459 19.4164 -159.2653 176.6969 0.5169 -106.5606 131.7029 14.4201 68.839 -52.8975 -170.1802 -0.5448 179.3895 -176.388 3.5462 -173.2451 5.2738 -95.3694 90.0835 -0.335 179.4476 0.3138 -179.617 0.0232 -179.7552 64.1903 -114.4105 -174.5824 6.8168 -55.0773 126.3219 60.2585 -118.2779 -176.9214 4.5423 -55.1733 126.2903 -177.8548 1.0727 0.7028 179.6303 178.1729 -0.7955 -0.3966 -179.3649 -0.1581 179.4561 -179.0955 0.5187 -0.4443 -179.4669 178.5294 -0.4932 5.633 -175.228 -179.7175 -0.5785 175.4324 -3.7602 0.6662 -178.5264 179.0271 -0.7182 -0.5872 179.6674 -178.7303 1.0148 0.2913 -179.9636 179.3554 -0.3229 0.2117 -179.4666 -0.3884 179.7962 178.7927 -1.0226 -179.9585 0.0863 -0.2825 179.7623 -179.9539 0.001 -0.1393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0493414320 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 8.714147 0.000000 5.375280 8.140464 0.000000 4.887649 6.893079 8.428507 0.000000 5.630388 7.094778 7.637669 3.015760 0.000000 2.957332 6.200841 5.897122 2.621415 3.527843 0.000000 6.496141 8.112705 8.877737 3.396339 1.333878 4.588509 0.000000 7.665301 6.703198 8.934627 4.318554 2.166540 5.206044 2.238121 0.000000 4.206532 7.291624 6.705812 2.744045 1.439454 2.474535 2.421510 3.565649 0.000000 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4.499260 6.492193 8.200143 2.412220 5.090403 2.681956 5.739774 6.344592 4.442658 1.088790 2.950970 2.154888 3.422998 2.614986 3.912600 4.572555 4.000666 5.504846 4.658269 4.779183 4.787637 5.942739 6.037994 6.522004 6.414391 5.053080 4.829042 0.000000 6.082816 6.506418 9.600381 2.336112 5.144818 3.893978 5.507259 5.909620 4.961043 1.092039 3.671768 2.155130 2.839016 3.246039 5.215933 4.156388 4.447498 5.402195 6.166090 5.869856 4.798521 7.460034 7.214079 7.903149 5.921992 5.776686 5.353470 1.759094 0.000000 7.235105 4.831462 9.379934 3.025660 4.159807 4.357086 4.599185 3.940540 4.657831 2.728051 3.881632 2.150520 1.083152 3.379445 5.381063 2.130588 3.857094 3.731243 6.692072 5.412261 3.367099 7.787555 6.708018 7.779681 4.432493 5.340211 5.408027 3.784355 2.784715 0.000000 4.842063 4.832922 6.967215 4.103272 5.886249 2.964430 6.888856 6.896089 5.241952 2.714551 3.843003 2.145560 3.377491 1.082203 3.511731 3.855093 2.133140 5.898263 4.327145 3.852905 3.366310 5.248459 4.861234 5.464656 7.386807 5.440866 5.951458 2.360619 3.488315 4.280888 0.000000 8.482818 2.852226 9.219680 5.167210 5.398259 5.561857 6.085078 4.597910 5.994346 4.658662 5.405463 3.396061 2.143379 3.854546 6.123110 1.081581 3.393330 4.434402 7.498717 5.588924 2.150779 8.282908 6.585977 7.870562 5.619328 6.314239 6.964003 5.526655 4.903738 2.450557 4.936667 0.000000 6.561107 2.852582 6.745917 5.868654 6.824110 4.555637 7.965003 7.298913 6.463475 4.654045 5.381701 3.395842 3.855622 2.144791 4.568346 3.394118 1.081603 6.372784 5.491634 4.097037 2.149576 5.956253 4.689331 5.590338 8.161886 6.403523 7.398776 4.670025 5.338526 4.938673 2.454113 4.290381 0.000000 6.312655 5.292667 6.955202 4.011011 2.128484 3.788937 3.213078 2.136751 2.829553 4.781527 3.244020 4.187314 3.702357 4.708032 3.967526 3.817034 4.809565 1.078617 5.226737 3.455815 4.384353 5.922834 4.419372 5.569032 3.131588 2.834505 3.833911 5.455055 5.529919 3.758493 5.408280 3.969521 5.562585 0.000000 4.833130 4.494060 4.836319 4.452402 3.894016 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4.871003 4.775519 4.796782 6.147642 6.068320 6.640514 6.542430 5.105898 4.899236 0.000000 6.340111 6.565143 9.750003 2.349992 5.256674 3.966163 5.573861 6.197561 4.997553 1.092684 3.716611 2.163245 2.828819 3.281608 5.310161 4.163546 4.487003 5.660515 6.330801 5.901748 4.819651 7.626992 7.268091 8.014772 6.101954 5.843062 5.288871 1.770964 0.000000 7.437125 4.871694 9.587529 3.133868 4.270734 4.504109 4.453522 4.215793 4.785436 2.739795 4.024836 2.156347 1.084560 3.392901 5.549876 2.139388 3.874414 4.121818 6.870657 5.576539 3.376606 7.975025 6.876260 7.956854 4.382996 5.617341 5.350011 3.794445 2.748592 0.000000 5.237406 4.873402 7.083297 4.089468 5.707427 2.950881 6.707007 6.589244 5.210784 2.716456 3.818051 2.150887 3.390630 1.083400 3.537649 3.872326 2.142340 5.639375 4.539431 3.692782 3.375748 5.458511 4.767136 5.535821 7.128934 5.460562 5.977357 2.361159 3.532113 4.292468 0.000000 8.703896 2.871247 9.426578 5.257458 5.293861 5.690072 5.668167 4.354226 6.078806 4.683370 5.520620 3.411972 2.155128 3.871858 6.279779 1.082845 3.406958 4.489498 7.681097 5.730409 2.154905 8.478217 6.738864 8.047644 5.114659 6.619795 6.899093 5.548525 4.910308 2.469184 4.955136 0.000000 6.925414 2.872049 6.868904 5.884420 6.519345 4.567471 7.579103 6.689486 6.429158 4.673237 5.380155 3.411553 3.872748 2.156475 4.606184 3.407930 1.082846 5.924391 5.698639 3.928974 2.153625 6.176553 4.573382 5.671572 7.611610 6.497574 7.406258 4.688530 5.390644 4.957225 2.472900 4.300029 0.000000 5.805116 5.148302 6.173517 4.349499 2.134080 3.569846 3.238535 2.154312 2.850206 4.991407 3.267449 4.333276 4.091786 4.563892 3.473999 4.093179 4.574953 1.078681 4.603613 2.927719 4.326698 5.182505 3.750399 4.805909 3.160972 2.834183 3.849502 5.530459 5.836336 4.385720 5.146152 4.398204 5.167518 0.000000 4.877614 4.377831 4.880442 4.543879 3.863166 2.633481 5.148527 4.437800 3.713161 4.439375 3.249711 3.603752 3.983510 3.098378 2.142927 3.928645 3.024986 3.321645 3.380954 1.082922 3.455836 3.873813 2.147419 3.381548 5.352427 3.484890 4.783186 4.587788 5.462590 4.757810 3.379925 4.676168 3.272274 2.398471 0.000000 2.852684 9.098875 2.869477 7.043073 6.534891 4.600340 7.762257 8.089194 5.434195 7.401674 5.391408 7.446216 8.354446 6.881117 3.417300 8.714308 7.306191 6.793176 2.151371 3.872874 8.212034 1.081843 3.408581 2.157342 8.548755 4.549158 5.880108 6.911463 8.448217 8.964251 6.344293 9.549470 7.153031 6.173797 4.955638 0.000000 5.622417 5.501172 2.878599 6.860846 5.627347 4.573731 6.942529 6.022626 5.411990 6.821068 5.320867 6.004093 6.372996 5.225509 3.412064 6.047626 4.816776 4.981368 3.862777 2.149351 5.266637 3.406393 1.082593 2.155296 7.072930 4.729803 6.409112 6.790066 7.872317 7.176713 5.265504 6.656779 4.537453 3.935235 2.478036 4.303386 0.000000 8.441677 7.769494 10.084732 5.172138 3.134274 6.372599 2.101530 2.155032 4.483389 6.435761 5.303594 6.288181 5.488684 7.284330 6.921585 5.836426 7.567173 3.144495 7.914071 6.904585 6.892262 8.762167 7.848712 8.715119 1.079304 5.136388 4.610939 7.341098 6.697933 4.866338 8.034077 5.557827 8.481568 4.174248 6.382045 9.601174 8.087898 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1791343 0.1254149 0.1019553 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= 676 673 674 674 676 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 2689.1503346702 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 -0.0468519179 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 2743.1418762630 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 -0.0502461833 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 2720.1459980076 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 -0.0488027661 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 2730.5064003410 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 -0.0498883672 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 2736.1075462331 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 -0.0501524238 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 2720.0299777500 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 -0.0487905422 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 2738.8751119438 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 -0.0503242607 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 2726.9956833797 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 -0.0493926759 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 2729.1767883237 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 -0.0495305439 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 2732.5762888614 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 -0.0497823857 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 2747.7641294378 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 -0.0508946161 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 2734.8397251535 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 -0.0499342095 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 2731.8861713126 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 -0.0497220772 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 2729.9711418090 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 -0.0495827001 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 2728.3305387107 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 -0.0494663851 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 2749.9650877475 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 -0.0510651387 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 2734.7318252625 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 -0.0499329907 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 2728.6746304669 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 -0.0494902373 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 2740.1002211391 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 -0.0503086533 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 2733.8220592436 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 -0.0498535916 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 2729.0747315809 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 -0.0495212874 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 2760.5231326814 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 -0.0519319613 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 2734.6576670896 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 -0.0498892163 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 2739.0531725894 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 -0.0502309188 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 2736.2647061006 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 -0.0500129372 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 2735.9436731997 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 -0.0500401482 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 2736.0878727085 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 -0.0500689803 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 2736.0040432321 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 -0.0500701602 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 2735.7128481024 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 -0.0500521059 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= 1.14D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.72D-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 -2653.20586827245 -2653.41011503243 -0.204246759979 -2653.73275660361 -0.322641571180 -2653.77109605203 -0.038339448424 -2653.80064734806 -0.029551296027 -2653.80128680942 -0.000639461357 -2653.80140805614 -0.000121246720 -2653.80141724174 -0.000009185609 -2653.80141792358 -0.000000681835 -2653.80141812191 -0.000000198334 -2653.80141813079 -0.000000008880 -2653.80141813220 -0.000000001404 -2653.80141813249 -0.000000000291 -2653.80141813239 0.000000000102 -2653.80141813235 0.000000000038 -2653.80141813262 -0.000000000266 -2653.80141813 16 2.647014402423e+03 -1.175109236293e+04 3.705009587597e+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. -2.96118010e-01 -1.24149075e-01 -7.48165943e-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 -0.001806959 -0.008408330 -0.013095134 0.003514518 0.010845373 0.009854316 -0.006719084 0.013889633 -0.000383985 -0.000665611 -0.012866428 -0.000200640 -0.002201351 0.010014482 -0.005500876 0.006105636 0.003332117 -0.004493529 -0.007928581 -0.015349042 -0.008288574 0.004845661 -0.000638032 0.015049378 -0.006079974 0.003774027 -0.005948073 0.006458589 0.000155326 -0.004393614 -0.003831239 -0.003227471 0.001036234 0.001816828 -0.001338753 -0.001472999 -0.000002340 -0.004054272 0.002458392 0.000420110 0.001699986 -0.004570458 -0.001333352 0.001272108 0.001428204 0.000263621 -0.002246008 0.004829765 0.000775449 0.004253260 -0.003037456 0.003803911 0.017055694 0.000120895 0.000282300 0.005038709 0.004770386 0.003061922 0.000848140 0.005332911 -0.002052073 -0.005370538 -0.004785323 -0.002816424 0.001758482 -0.004275979 0.001285674 0.001715089 0.004545375 0.003104919 -0.006843420 -0.000055392 -0.000786830 -0.014707097 0.010650305 0.001165861 0.000840221 0.000279821 0.000079218 -0.001168030 -0.000347303 -0.000657203 0.000635020 -0.000312803 0.000206229 -0.001089685 0.000801739 -0.000138245 -0.000927268 0.000050852 -0.000498480 -0.000121257 -0.001016776 0.000294704 0.000379467 0.001246541 0.000268328 0.001216472 0.000254556 0.000290005 0.000288921 -0.001199158 0.000166008 -0.001332806 0.000296886 -0.000309981 0.000160724 -0.000385941 -0.000252457 0.001279121 0.000532418 -0.000129305 -0.000763936 0.000225039 0.017055694 0.005039723 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.80679720799 -2653.80683824146 -0.000041033473 -2653.80683835912 -0.000000117659 -2653.80683864978 -0.000000290661 -2653.80683865876 -0.000000008978 -2653.80683866396 -0.000000005203 -2653.80683866450 -0.000000000534 -2653.80683866409 0.000000000408 -2653.80683866439 -0.000000000302 -2653.80683866461 -0.000000000213 -2653.80683866453 0.000000000075 -2653.80683866 11 2.646220809901e+03 -1.173119315137e+04 3.695510642073e+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) PT380219.500S Fri Jul 23 08:19:18 2021 -2.18192556e-01 -3.67223539e-01 -1.06107346e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.8068387 2.445E-9 1.725E-5 5.4333667,0.2133224,-5.6466891,-4.5107314,-3.0990856,1.243892 C01 [X(C17H13Cl3N4S1)] 0.3529901 -0.268977 -1.0542236 0.000003604 0.000040167 -0.000026462 0.000004018 -0.000009710 0.000004005 0.000008089 -0.000005646 0.000025894 -0.000021733 -0.000006543 -0.000011921 -0.000015304 0.000005980 -0.000012045 -0.000002958 0.000016244 0.000021696 -0.000022167 0.000023044 -0.000013237 -0.000013626 -0.000004695 0.000006530 -0.000003413 0.000025846 0.000070865 -0.000015741 -0.000007965 0.000005000 0.000069897 0.000060483 -0.000029073 -0.000009847 0.000001021 -0.000037313 0.000006457 -0.000019454 -0.000003150 -0.000009460 0.000003382 -0.000012875 -0.000004776 -0.000037218 -0.000005921 -0.000006227 -0.000006816 -0.000002212 -0.000000092 -0.000005077 -0.000001359 -0.000019245 -0.000004926 -0.000019380 0.000006351 0.000014392 -0.000005223 -0.000006837 -0.000028724 -0.000001979 0.000003395 -0.000001112 0.000020274 0.000018631 0.000018469 -0.000002925 -0.000006280 -0.000003541 0.000006883 -0.000000196 0.000017326 0.000007024 0.000024640 -0.000023703 0.000012585 -0.000006722 -0.000012639 -0.000009103 0.000001896 -0.000009175 -0.000001642 0.000002100 0.000007635 0.000000849 -0.000011924 -0.000004559 -0.000003026 0.000000224 -0.000004476 -0.000002016 0.000006378 -0.000002134 0.000006195 0.000002791 -0.000013963 -0.000000459 0.000004171 -0.000008337 0.000001715 0.000011292 -0.000024612 0.000024556 -0.000004333 0.000000939 -0.000012819 -0.000002423 0.000021155 -0.000000642 0.000014691 -0.000006473 0.000008587 -0.000005320 -0.000004586 -0.000007877 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-CIBELES2-325 PAULAPLA Optimization imibenconazole_cis CONF136 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_cis CONF136 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_cis/octanol/CONF136/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 1.7597 1.7684 1.7642 1.8514 1.7748 1.3591 1.4571 1.347 1.2691 1.4021 1.3211 1.3242 1.3621 1.5258 1.0896 1.0904 1.5064 1.0889 1.0927 1.3994 1.3971 1.3917 1.0846 1.3939 1.0834 1.4016 1.4017 1.3921 1.0828 1.3896 1.0828 1.0787 1.3911 1.3895 1.0829 1.3896 1.0818 1.3912 1.0826 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 101.0903 121.6717 109.661 128.5367 123.2881 102.6949 103.0223 111.6639 109.0788 107.3556 109.9584 110.2728 108.4197 113.0342 108.6115 102.8631 111.6601 111.6881 108.5427 120.3562 114.0224 125.6067 121.0213 120.2202 118.7427 121.0383 119.9489 119.0043 121.0854 119.7172 119.1895 121.9835 119.8816 117.9189 118.8124 120.6174 120.569 118.7747 120.5624 120.6557 110.025 122.8547 127.1203 119.3865 118.8302 121.7778 121.2935 118.6314 120.0701 119.1955 119.2665 121.5375 118.5105 120.3963 121.0924 119.0234 120.2788 120.6976 118.9517 119.5754 121.4729 114.5939 121.8816 123.5241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 59.757 -64.742 -179.6459 19.4164 -159.2653 176.6969 0.5169 -106.5606 131.7029 14.4201 68.839 -52.8975 -170.1802 -0.5448 179.3895 -176.388 3.5462 -173.2451 5.2738 -95.3694 90.0835 -0.335 179.4476 0.3138 -179.617 0.0232 -179.7552 64.1903 -114.4105 -174.5824 6.8168 -55.0773 126.3219 60.2585 -118.2779 -176.9214 4.5423 -55.1733 126.2903 -177.8548 1.0727 0.7028 179.6303 178.1729 -0.7955 -0.3966 -179.3649 -0.1581 179.4561 -179.0955 0.5187 -0.4443 -179.4669 178.5294 -0.4932 5.633 -175.228 -179.7175 -0.5785 175.4324 -3.7602 0.6662 -178.5264 179.0271 -0.7182 -0.5872 179.6674 -178.7303 1.0148 0.2913 -179.9636 179.3554 -0.3229 0.2117 -179.4666 -0.3884 179.7962 178.7927 -1.0226 -179.9585 0.0863 -0.2825 179.7623 -179.9539 0.001 -0.1393 179.8155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00264 0.00372 0.00513 0.00766 0.00950 0.01379 0.01617 0.01651 0.01715 0.01738 0.01742 0.01884 0.02063 0.02219 0.02246 0.02392 0.02450 0.02515 0.02567 0.02577 0.02707 0.02846 0.02896 0.02911 0.02915 0.03243 0.03699 0.03917 0.04984 0.05085 0.05785 0.06583 0.06989 0.07317 0.07704 0.08891 0.09146 0.11007 0.11287 0.11370 0.11555 0.11774 0.11810 0.11871 0.12304 0.12578 0.12706 0.13746 0.14748 0.15161 0.15409 0.15627 0.16544 0.17502 0.18082 0.18418 0.18997 0.19173 0.19355 0.19660 0.19974 0.20876 0.21414 0.22216 0.22905 0.23272 0.24931 0.24960 0.25241 0.25422 0.25463 0.28962 0.29397 0.31586 0.31819 0.32297 0.33687 0.34119 0.34674 0.34984 0.35504 0.35648 0.35922 0.36006 0.36086 0.36146 0.36162 0.36399 0.36932 0.37256 0.37812 0.40068 0.41128 0.41718 0.42099 0.42812 0.44477 0.46212 0.46251 0.46397 0.46760 0.47111 0.49901 0.50442 0.50628 0.55397 0.58330 0.76948 Angle between quadratic step and forces= 66.56 degrees. 1 2 3 0.00937493 0.00003474 0.00000000 0.00001916 0.00000016 0.00000016 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 3.32539 3.34178 3.33381 3.49868 3.35389 2.56841 2.75345 2.54537 2.39816 2.64962 2.49654 2.50236 2.57404 2.88326 2.05909 2.06048 2.84661 2.05766 2.06487 2.64441 2.64014 2.63001 2.04952 2.63404 2.04733 2.64860 2.64880 2.63061 2.04628 2.62602 2.04628 2.03841 2.62875 2.62581 2.04643 2.62599 2.04439 2.62904 2.04580 2.03959 1.76436 2.12357 1.91395 2.24339 2.15178 1.79236 1.79808 1.94890 1.90378 1.87371 1.91914 1.92462 1.89228 1.97282 1.89563 1.79530 1.94884 1.94932 1.89443 2.10061 1.99007 2.19225 2.11222 2.09824 2.07245 2.11252 2.09350 2.07702 2.11334 2.08946 2.08025 2.12901 2.09233 2.05807 2.07367 2.10517 2.10433 2.07301 2.10421 2.10584 1.92030 2.14422 2.21867 2.08369 2.07398 2.12542 2.11697 2.07051 2.09562 2.08035 2.08159 2.12123 2.06840 2.10131 2.11346 2.07735 2.09926 2.10657 2.07610 2.08698 2.12010 2.00004 2.12724 2.15590 1.04296 -1.12996 -3.13541 0.33888 -2.77970 3.08394 0.00902 -1.85983 2.29865 0.25168 1.20147 -0.92323 -2.97021 -0.00951 3.13094 -3.07855 0.06189 -3.02370 0.09205 -1.66451 1.57225 -0.00585 3.13195 0.00548 -3.13491 0.00041 -3.13732 1.12033 -1.99684 -3.04704 0.11898 -0.96128 2.20473 1.05171 -2.06434 -3.08786 0.07928 -0.96296 2.20418 -3.10415 0.01872 0.01227 3.13514 3.10970 -0.01388 -0.00692 -3.13051 -0.00276 3.13210 -3.12581 0.00905 -0.00775 -3.13229 3.11593 -0.00861 0.09831 -3.05831 -3.13666 -0.01010 3.06187 -0.06563 0.01163 -3.11587 3.12461 -0.01254 -0.01025 3.13579 -3.11943 0.01771 0.00508 -3.14096 3.13034 -0.00564 0.00369 -3.13228 -0.00678 3.13804 3.12052 -0.01785 -3.14087 0.00151 -0.00493 3.13744 -3.14079 0.00002 -0.00243 3.13837 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00006 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00005 -0.00005 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00005 -0.00004 -0.00002 0.00007 0.00000 0.00003 0.00000 0.00007 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00006 0.00005 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00010 -0.00009 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00005 -0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00005 -0.00004 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00007 -0.00009 -0.00014 -0.00013 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00000 -0.00004 0.00007 0.00007 0.00007 -0.00020 -0.00003 -0.00005 -0.00026 -0.00000 0.00003 -0.00001 0.00019 0.00002 0.00009 -0.00007 0.00000 -0.00002 0.00004 0.00001 0.00003 0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00000 -0.00016 -0.00000 -0.00002 -0.00013 0.00007 0.00004 -0.00007 -0.00003 -0.00000 -0.00015 -0.00038 -0.00010 0.00049 0.00038 0.00009 0.00002 0.00149 0.00054 -0.00036 -0.00056 -0.00096 -0.00018 -0.00015 0.00008 -0.00007 -0.00001 0.00008 0.00008 -0.00009 0.00012 0.00002 -0.00014 0.00016 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00003 -0.00021 0.00026 -0.00011 0.00001 0.00002 -0.00003 0.00004 -0.00008 0.00003 0.00006 0.00023 -0.00029 -0.00014 0.00006 0.00007 0.00008 0.00004 -0.00013 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00000 0.00003 -0.00013 0.00010 0.00015 -0.00008 -0.00006 -0.00007 0.00005 0.00002 -0.00109 -0.00102 -0.00112 0.00133 -0.00092 -0.00015 -0.00019 0.00282 0.00218 0.00230 0.00283 0.00218 0.00231 0.00010 0.00023 0.00010 0.00024 0.00327 0.00581 -0.01515 -0.01432 0.00023 0.00003 0.00004 -0.00010 -0.00017 0.00002 -0.00421 -0.00661 -0.00292 -0.00531 -0.00410 -0.00649 0.00147 0.00190 0.00146 0.00189 0.00160 0.00204 0.00063 0.00060 0.00021 0.00017 -0.00068 -0.00074 -0.00026 -0.00032 -0.00001 0.00010 0.00002 0.00013 0.00012 0.00014 0.00017 0.00020 0.00073 0.00047 -0.00006 -0.00032 -0.00050 0.00062 0.00030 0.00142 -0.00005 -0.00014 -0.00016 -0.00024 -0.00000 0.00008 -0.00003 0.00006 -0.00022 -0.00009 0.00005 0.00018 0.00001 0.00026 -0.00113 -0.00087 0.00027 0.00028 0.00014 0.00014 -0.00030 -0.00030 -0.00056 -0.00056 -0.00018 -0.00000 -0.00004 0.00007 0.00007 0.00007 -0.00020 -0.00003 -0.00005 -0.00026 -0.00000 0.00003 -0.00001 0.00019 0.00002 0.00009 -0.00007 0.00000 -0.00002 0.00004 0.00001 0.00003 0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00000 -0.00016 -0.00000 -0.00002 -0.00013 0.00007 0.00004 -0.00007 -0.00003 -0.00000 -0.00015 -0.00038 -0.00010 0.00049 0.00038 0.00009 0.00002 0.00149 0.00054 -0.00036 -0.00056 -0.00096 -0.00018 -0.00015 0.00008 -0.00007 -0.00001 0.00008 0.00008 -0.00009 0.00011 0.00002 -0.00014 0.00016 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00003 -0.00021 0.00026 -0.00011 0.00001 0.00002 -0.00003 0.00004 -0.00008 0.00003 0.00006 0.00023 -0.00029 -0.00014 0.00006 0.00007 0.00008 0.00004 -0.00013 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00000 0.00003 -0.00013 0.00010 0.00015 -0.00008 -0.00006 -0.00007 0.00005 0.00002 -0.00109 -0.00102 -0.00112 0.00133 -0.00092 -0.00015 -0.00019 0.00282 0.00217 0.00230 0.00283 0.00218 0.00231 0.00010 0.00023 0.00010 0.00024 0.00327 0.00581 -0.01515 -0.01432 0.00023 0.00003 0.00004 -0.00010 -0.00017 0.00002 -0.00421 -0.00661 -0.00292 -0.00531 -0.00409 -0.00649 0.00147 0.00190 0.00146 0.00189 0.00160 0.00204 0.00063 0.00060 0.00021 0.00017 -0.00068 -0.00074 -0.00026 -0.00032 -0.00001 0.00010 0.00002 0.00013 0.00012 0.00014 0.00017 0.00020 0.00073 0.00047 -0.00006 -0.00032 -0.00050 0.00062 0.00030 0.00142 -0.00005 -0.00014 -0.00016 -0.00024 -0.00000 0.00008 -0.00003 0.00006 -0.00022 -0.00009 0.00005 0.00018 0.00001 0.00026 -0.00113 -0.00087 0.00027 0.00028 0.00014 0.00014 -0.00030 -0.00030 -0.00056 -0.00056 3.32520 3.34177 3.33377 3.49875 3.35396 2.56848 2.75325 2.54534 2.39811 2.64935 2.49653 2.50238 2.57403 2.88345 2.05911 2.06057 2.84654 2.05766 2.06486 2.64445 2.64016 2.63004 2.04953 2.63404 2.04729 2.64859 2.64878 2.63062 2.04629 2.62603 2.04628 2.03825 2.62875 2.62579 2.04630 2.62606 2.04443 2.62897 2.04578 2.03959 1.76421 2.12319 1.91384 2.24388 2.15216 1.79246 1.79810 1.95040 1.90433 1.87335 1.91858 1.92366 1.89210 1.97266 1.89571 1.79523 1.94882 1.94940 1.89451 2.10052 1.99018 2.19227 2.11208 2.09839 2.07243 2.11253 2.09349 2.07702 2.11333 2.08950 2.08021 2.12880 2.09259 2.05796 2.07368 2.10519 2.10430 2.07305 2.10413 2.10587 1.92036 2.14445 2.21838 2.08355 2.07404 2.12550 2.11705 2.07055 2.09549 2.08037 2.08162 2.12119 2.06839 2.10132 2.11346 2.07738 2.09913 2.10667 2.07624 2.08690 2.12004 1.99997 2.12728 2.15592 1.04187 -1.13098 -3.13653 0.34021 -2.78063 3.08379 0.00883 -1.85702 2.30082 0.25398 1.20429 -0.92105 -2.96790 -0.00941 3.13117 -3.07845 0.06213 -3.02043 0.09785 -1.67966 1.55793 -0.00562 3.13198 0.00552 -3.13501 0.00023 -3.13730 1.11612 -2.00345 -3.04995 0.11367 -0.96538 2.19825 1.05318 -2.06244 -3.08640 0.08116 -0.96135 2.20622 -3.10352 0.01932 0.01247 3.13531 3.10902 -0.01462 -0.00718 -3.13082 -0.00277 3.13220 -3.12579 0.00918 -0.00764 -3.13214 3.11610 -0.00841 0.09905 -3.05784 -3.13672 -0.01042 3.06137 -0.06501 0.01192 -3.11446 3.12457 -0.01267 -0.01041 3.13554 -3.11944 0.01780 0.00505 -3.14090 3.13012 -0.00572 0.00374 -3.13210 -0.00677 3.13830 3.11939 -0.01872 -3.14059 0.00178 -0.00479 3.13759 -3.14109 -0.00029 -0.00299 3.13781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000026 0.036968 0.009377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.914851e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.7128481024 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 -0.0500521059 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.999728 0.000000 5.430368 8.299485 0.000000 4.882954 6.960599 8.506985 0.000000 5.367734 6.796442 7.339708 3.211353 0.000000 3.030252 6.280078 5.956079 2.652724 3.450675 0.000000 6.391650 7.592586 8.645574 3.577918 1.359145 4.578237 0.000000 7.352405 6.014023 8.215424 4.706824 2.188446 5.071250 2.258001 0.000000 3.958882 7.304541 6.714394 2.771750 1.457062 2.488587 2.459651 3.607123 0.000000 5.426009 6.058046 8.657938 1.851422 4.568630 2.903932 5.117942 5.654164 4.189610 0.000000 3.583078 6.648345 6.786095 1.774804 2.468265 1.269051 3.429009 4.298980 1.525753 2.800326 0.000000 5.983769 4.552494 8.197404 2.807023 4.542499 3.085628 5.240413 5.142675 4.465480 1.506360 3.203713 0.000000 7.034643 4.024006 8.832155 3.320827 4.404818 4.026040 4.890844 4.423070 4.771395 2.529827 3.846003 1.399362 0.000000 5.821619 4.024599 7.391622 3.862323 5.240962 3.120880 6.168432 5.827835 5.018059 2.517847 3.729228 1.397103 2.406324 0.000000 2.735238 6.357056 4.556807 3.987682 3.867081 1.402118 5.162242 5.356997 2.929826 4.226518 2.351515 4.115835 4.951761 3.780714 0.000000 7.812462 2.732513 8.735919 4.587576 4.985019 4.798725 5.546027 4.487955 5.535363 3.812623 4.776976 2.429715 1.391741 2.789023 5.421869 0.000000 6.736243 2.731482 7.267752 5.000745 5.748987 4.067896 6.714050 5.892623 5.757121 3.806662 4.688097 2.430169 2.789914 1.393876 4.374420 2.427455 0.000000 6.078845 5.784628 7.065365 3.993099 1.346953 3.861033 2.212115 1.324191 2.526414 4.938157 3.196681 4.483213 4.101764 5.015323 4.048174 4.306003 5.196235 0.000000 1.759719 7.628717 4.013143 4.923825 4.786212 2.451971 6.029598 6.456556 3.624533 5.279861 3.293332 5.382071 6.308279 4.991329 1.401577 6.816298 5.614076 5.133246 0.000000 4.027088 5.376120 4.022396 4.777676 4.092046 2.426716 5.442142 5.040405 3.606168 4.823963 3.229428 4.260050 4.848692 3.707157 1.401687 4.949540 3.833438 3.800653 2.401843 0.000000 7.659069 1.768392 7.969526 5.274849 5.611526 4.794036 6.414844 5.254801 5.966609 4.290108 5.118007 2.784241 2.396287 2.395566 5.146861 1.392058 1.389627 4.846827 6.485712 4.463521 0.000000 2.718922 8.043749 2.723377 6.255988 5.697838 3.727186 6.979773 7.159752 4.682411 6.556162 4.567932 6.482270 7.339071 5.911308 2.439886 7.652203 6.288650 5.856258 1.391076 2.791043 7.151262 0.000000 4.539830 5.923028 2.733247 6.136507 5.117488 3.705296 6.469333 5.896033 4.662872 6.187765 4.516714 5.572533 6.113158 4.860875 2.432860 6.027530 4.746088 4.713978 2.780185 1.389518 5.361216 2.425950 0.000000 4.007403 7.272335 1.764179 6.751465 5.821032 4.192202 7.156012 6.895128 5.102631 6.922236 5.043837 6.541691 7.235275 5.836637 2.792635 7.293359 5.900839 5.657653 2.389873 2.396258 6.649599 1.389614 1.391226 0.000000 7.446537 7.127306 9.048829 4.431024 2.093274 5.359088 1.321109 1.362123 3.495674 5.698352 4.334170 5.518783 4.854072 6.427281 5.852569 5.232047 6.733420 2.102790 6.852252 5.837233 6.174336 7.694455 6.792352 7.649754 0.000000 3.539936 7.469980 5.757120 3.721292 2.085239 2.639391 3.219984 4.008436 1.089626 4.935355 2.156421 5.073073 5.452765 5.365906 2.521162 6.050345 5.977885 2.810112 2.972108 3.126687 6.274658 3.827642 3.944295 4.226049 4.117508 0.000000 4.094147 8.319390 7.454105 2.944805 2.063916 3.216095 2.513766 4.223636 1.090361 4.618695 2.160941 5.171129 5.494275 5.848575 3.756947 6.389600 6.705020 3.350560 4.193340 4.605337 6.924569 5.278362 5.609854 5.882905 3.768637 1.768327 0.000000 4.857497 6.535428 8.357211 2.429026 5.165734 2.753436 5.844382 6.465881 4.506181 1.088865 3.002956 2.159990 3.435085 2.620210 4.011234 4.589176 4.012417 5.599744 4.871003 4.775519 4.796782 6.147642 6.068320 6.640514 6.542430 5.105898 4.899236 0.000000 6.340111 6.565143 9.750003 2.349992 5.256674 3.966163 5.573861 6.197561 4.997553 1.092684 3.716611 2.163245 2.828819 3.281608 5.310161 4.163546 4.487003 5.660515 6.330801 5.901748 4.819651 7.626992 7.268091 8.014772 6.101954 5.843062 5.288871 1.770964 0.000000 7.437125 4.871694 9.587529 3.133868 4.270734 4.504109 4.453522 4.215793 4.785436 2.739795 4.024836 2.156347 1.084560 3.392901 5.549876 2.139388 3.874414 4.121818 6.870657 5.576539 3.376606 7.975025 6.876260 7.956854 4.382996 5.617341 5.350011 3.794445 2.748592 0.000000 5.237406 4.873402 7.083297 4.089468 5.707427 2.950881 6.707007 6.589244 5.210784 2.716456 3.818051 2.150887 3.390630 1.083400 3.537649 3.872326 2.142340 5.639375 4.539431 3.692782 3.375748 5.458511 4.767136 5.535821 7.128934 5.460562 5.977357 2.361159 3.532113 4.292468 0.000000 8.703896 2.871247 9.426578 5.257458 5.293861 5.690072 5.668167 4.354226 6.078806 4.683370 5.520620 3.411972 2.155128 3.871858 6.279779 1.082845 3.406958 4.489498 7.681097 5.730409 2.154905 8.478217 6.738864 8.047644 5.114659 6.619795 6.899093 5.548525 4.910308 2.469184 4.955136 0.000000 6.925414 2.872049 6.868904 5.884420 6.519345 4.567471 7.579103 6.689486 6.429158 4.673237 5.380155 3.411553 3.872748 2.156475 4.606184 3.407930 1.082846 5.924391 5.698639 3.928974 2.153625 6.176553 4.573382 5.671572 7.611610 6.497574 7.406258 4.688530 5.390644 4.957225 2.472900 4.300029 0.000000 5.805116 5.148302 6.173517 4.349499 2.134080 3.569846 3.238535 2.154312 2.850206 4.991407 3.267449 4.333276 4.091786 4.563892 3.473999 4.093179 4.574953 1.078681 4.603613 2.927719 4.326698 5.182505 3.750399 4.805909 3.160972 2.834183 3.849502 5.530459 5.836336 4.385720 5.146152 4.398204 5.167518 0.000000 4.877614 4.377831 4.880442 4.543879 3.863166 2.633481 5.148527 4.437800 3.713161 4.439375 3.249711 3.603752 3.983510 3.098378 2.142927 3.928645 3.024986 3.321645 3.380954 1.082922 3.455836 3.873813 2.147419 3.381548 5.352427 3.484890 4.783186 4.587788 5.462590 4.757810 3.379925 4.676168 3.272274 2.398471 0.000000 2.852684 9.098875 2.869477 7.043073 6.534891 4.600340 7.762257 8.089194 5.434195 7.401674 5.391408 7.446216 8.354446 6.881117 3.417300 8.714308 7.306191 6.793176 2.151371 3.872874 8.212034 1.081843 3.408581 2.157342 8.548755 4.549158 5.880108 6.911463 8.448217 8.964251 6.344293 9.549470 7.153031 6.173797 4.955638 0.000000 5.622417 5.501172 2.878599 6.860846 5.627347 4.573731 6.942529 6.022626 5.411990 6.821068 5.320867 6.004093 6.372996 5.225509 3.412064 6.047626 4.816776 4.981368 3.862777 2.149351 5.266637 3.406393 1.082593 2.155296 7.072930 4.729803 6.409112 6.790066 7.872317 7.176713 5.265504 6.656779 4.537453 3.935235 2.478036 4.303386 0.000000 8.441677 7.769494 10.084732 5.172138 3.134274 6.372599 2.101530 2.155032 4.483389 6.435761 5.303594 6.288181 5.488684 7.284330 6.921585 5.836426 7.567173 3.144495 7.914071 6.904585 6.892262 8.762167 7.848712 8.715119 1.079304 5.136388 4.610939 7.341098 6.697933 4.866338 8.034077 5.557827 8.481568 4.174248 6.382045 9.601174 8.087898 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1791343 0.1254149 0.1019553 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= 1.14D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.72D-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 -2653.80683866417 -2653.80683866417 -0.000000000005 -2653.80683866 2 2.646220809788e+03 -1.173119315128e+04 3.695510642100e+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= 780000000 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= 3.53D+02 5.23D+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= 7.86D+01 1.33D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 8.64D-01 7.20D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 5.44D-03 4.42D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 1.59D-05 2.44D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 3.41D-08 1.09D-05. 64 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 6.10D-11 5.99D-07. 4 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 9.71D-14 3.70D-08. 3 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.78D-16 1.64D-09. 1 vectors produced by pass 9 Test12= 5.81D-14 1.00D-09 XBig12= 5.40D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 756 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.913 -36.685 419.345 23.814 61.582 316.778 456.374 -41.276 494.116 36.035 76.604 371.451 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT123411.200S Fri Jul 23 10:27:59 2021 -2.18192476e-01 -3.67223571e-01 -1.06107348e+00 4.08913265e+02 -3.66846289e+01 4.19344538e+02 2.38141262e+01 6.15817291e+01 3.16777748e+02 -0.0016 0.0014 0.0016 6.0785 6.9122 10.0412 15.6502 20.8136 32.1825 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 15.5063 19.5152 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12.0163 11.6082 6.6672 13.2039 5.1273 6.3018 11.3041 5.4421 8.5122 6.1821 7.4632 6.1948 9.9710 6.3639 14.9887 8.2893 4.1898 9.4924 9.0019 10.2491 6.6385 2.4216 2.5903 7.0605 10.3842 2.9902 5.0719 4.6243 7.0709 3.2901 7.8546 5.8196 4.5237 5.6261 5.9270 4.3078 7.7885 4.5793 3.5484 4.4843 7.0805 3.6545 4.1018 4.8842 3.7008 1.2523 1.7671 2.6306 2.2399 1.4122 1.4296 1.7751 1.4085 5.8526 2.5365 1.4302 1.3173 1.3650 4.2173 5.3626 4.3431 3.4224 3.0061 2.7306 1.3758 2.0596 1.3669 1.1334 2.3842 1.1329 2.8378 1.6283 3.0682 1.4717 2.1469 1.9395 4.0900 2.5975 2.9205 1.6585 1.4054 2.6144 3.0225 2.4827 1.7568 1.1339 1.6830 2.4211 2.2717 3.6387 7.5045 6.5850 6.3413 5.6860 11.1990 1.0628 1.0591 1.1034 1.1075 1.0897 1.0896 1.0893 1.0946 1.0954 1.0959 1.0934 1.0964 1.0989 0.0017 0.0026 0.0040 0.0100 0.0070 0.0111 0.0208 0.0189 0.0455 0.0452 0.0652 0.0762 0.1824 0.1188 0.3669 0.2856 0.1718 0.4764 0.4995 0.6168 0.4277 0.1995 0.2162 0.6452 0.9703 0.3105 0.5572 0.5824 0.9381 0.5124 1.2469 1.0620 0.8995 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0.019812 0.0074626 -0.0007817 0.1014577 0.1687797 -0.0110276 -0.0520786 -0.0008423 0.0868629 0.0237433 -0.0256387 0.0358536 -0.0507775 0.1827434 -0.003136 -0.0113929 -0.0119955 0.1156419 0.0184929 -0.0288106 0.0314372 -0.0219265 0.187776 -0.0160064 0.0063823 -0.0391111 -0.0266211 0.0214693 -0.0137364 0.0106813 0.1132769 0.1962193 -0.0149004 -0.0226472 -0.0232727 0.0977067 0.0278257 -0.0103096 -0.0015972 0.1430706 0.1115435 0.0685957 -0.0817446 0.0460063 0.0903961 0.0033832 -0.0727748 0.0075638 0.0472741 0.1303022 0.0369351 -0.0579393 0.032192 0.1197802 0.0068707 -0.0577414 0.0013962 0.0986565 0.1547298 0.0254225 -0.0259104 0.0147863 0.052308 -0.0723445 -0.0260655 -0.0718192 0.0726313 0.1811805 -0.0147905 -0.0173225 -0.0225175 0.04707 0.0475874 -0.0044547 0.0539372 0.0827279 300.3854512|-23.8631055|454.4637623|44.5983546|18.5388616|390.1863383 0.000003604 0.000040167 -0.000026462 0.000004019 -0.000009709 0.000004006 0.000008089 -0.000005646 0.000025894 -0.000021731 -0.000006542 -0.000011921 -0.000015305 0.000005978 -0.000012046 -0.000002957 0.000016246 0.000021695 -0.000022166 0.000023044 -0.000013237 -0.000013626 -0.000004695 0.000006529 -0.000003413 0.000025845 0.000070866 -0.000015742 -0.000007966 0.000005000 0.000069896 0.000060480 -0.000029073 -0.000009847 0.000001021 -0.000037309 0.000006456 -0.000019454 -0.000003154 -0.000009459 0.000003381 -0.000012874 -0.000004776 -0.000037217 -0.000005918 -0.000006228 -0.000006818 -0.000002214 -0.000000091 -0.000005077 -0.000001359 -0.000019244 -0.000004927 -0.000019376 0.000006350 0.000014393 -0.000005223 -0.000006838 -0.000028722 -0.000001979 0.000003395 -0.000001110 0.000020273 0.000018630 0.000018470 -0.000002924 -0.000006281 -0.000003541 0.000006882 -0.000000195 0.000017324 0.000007025 0.000024640 -0.000023702 0.000012584 -0.000006723 -0.000012639 -0.000009103 0.000001896 -0.000009175 -0.000001642 0.000002100 0.000007635 0.000000849 -0.000011924 -0.000004559 -0.000003026 0.000000224 -0.000004475 -0.000002016 0.000006378 -0.000002134 0.000006195 0.000002791 -0.000013962 -0.000000459 0.000004171 -0.000008337 0.000001715 0.000011292 -0.000024612 0.000024555 -0.000004333 0.000000939 -0.000012819 -0.000002423 0.000021155 -0.000000642 0.000014690 -0.000006473 0.000008586 -0.000005320 -0.000004586 -0.000007877 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 23-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_cis/octanol/CO #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_cis CONF136 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 2735.7128481024 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 -0.0500521059 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.999728 0.000000 5.430368 8.299485 0.000000 4.882954 6.960599 8.506985 0.000000 5.367734 6.796442 7.339708 3.211353 0.000000 3.030252 6.280078 5.956079 2.652724 3.450675 0.000000 6.391650 7.592586 8.645574 3.577918 1.359145 4.578237 0.000000 7.352405 6.014023 8.215424 4.706824 2.188446 5.071250 2.258001 0.000000 3.958882 7.304541 6.714394 2.771750 1.457062 2.488587 2.459651 3.607123 0.000000 5.426009 6.058046 8.657938 1.851422 4.568630 2.903932 5.117942 5.654164 4.189610 0.000000 3.583078 6.648345 6.786095 1.774804 2.468265 1.269051 3.429009 4.298980 1.525753 2.800326 0.000000 5.983769 4.552494 8.197404 2.807023 4.542499 3.085628 5.240413 5.142675 4.465480 1.506360 3.203713 0.000000 7.034643 4.024006 8.832155 3.320827 4.404818 4.026040 4.890844 4.423070 4.771395 2.529827 3.846003 1.399362 0.000000 5.821619 4.024599 7.391622 3.862323 5.240962 3.120880 6.168432 5.827835 5.018059 2.517847 3.729228 1.397103 2.406324 0.000000 2.735238 6.357056 4.556807 3.987682 3.867081 1.402118 5.162242 5.356997 2.929826 4.226518 2.351515 4.115835 4.951761 3.780714 0.000000 7.812462 2.732513 8.735919 4.587576 4.985019 4.798725 5.546027 4.487955 5.535363 3.812623 4.776976 2.429715 1.391741 2.789023 5.421869 0.000000 6.736243 2.731482 7.267752 5.000745 5.748987 4.067896 6.714050 5.892623 5.757121 3.806662 4.688097 2.430169 2.789914 1.393876 4.374420 2.427455 0.000000 6.078845 5.784628 7.065365 3.993099 1.346953 3.861033 2.212115 1.324191 2.526414 4.938157 3.196681 4.483213 4.101764 5.015323 4.048174 4.306003 5.196235 0.000000 1.759719 7.628717 4.013143 4.923825 4.786212 2.451971 6.029598 6.456556 3.624533 5.279861 3.293332 5.382071 6.308279 4.991329 1.401577 6.816298 5.614076 5.133246 0.000000 4.027088 5.376120 4.022396 4.777676 4.092046 2.426716 5.442142 5.040405 3.606168 4.823963 3.229428 4.260050 4.848692 3.707157 1.401687 4.949540 3.833438 3.800653 2.401843 0.000000 7.659069 1.768392 7.969526 5.274849 5.611526 4.794036 6.414844 5.254801 5.966609 4.290108 5.118007 2.784241 2.396287 2.395566 5.146861 1.392058 1.389627 4.846827 6.485712 4.463521 0.000000 2.718922 8.043749 2.723377 6.255988 5.697838 3.727186 6.979773 7.159752 4.682411 6.556162 4.567932 6.482270 7.339071 5.911308 2.439886 7.652203 6.288650 5.856258 1.391076 2.791043 7.151262 0.000000 4.539830 5.923028 2.733247 6.136507 5.117488 3.705296 6.469333 5.896033 4.662872 6.187765 4.516714 5.572533 6.113158 4.860875 2.432860 6.027530 4.746088 4.713978 2.780185 1.389518 5.361216 2.425950 0.000000 4.007403 7.272335 1.764179 6.751465 5.821032 4.192202 7.156012 6.895128 5.102631 6.922236 5.043837 6.541691 7.235275 5.836637 2.792635 7.293359 5.900839 5.657653 2.389873 2.396258 6.649599 1.389614 1.391226 0.000000 7.446537 7.127306 9.048829 4.431024 2.093274 5.359088 1.321109 1.362123 3.495674 5.698352 4.334170 5.518783 4.854072 6.427281 5.852569 5.232047 6.733420 2.102790 6.852252 5.837233 6.174336 7.694455 6.792352 7.649754 0.000000 3.539936 7.469980 5.757120 3.721292 2.085239 2.639391 3.219984 4.008436 1.089626 4.935355 2.156421 5.073073 5.452765 5.365906 2.521162 6.050345 5.977885 2.810112 2.972108 3.126687 6.274658 3.827642 3.944295 4.226049 4.117508 0.000000 4.094147 8.319390 7.454105 2.944805 2.063916 3.216095 2.513766 4.223636 1.090361 4.618695 2.160941 5.171129 5.494275 5.848575 3.756947 6.389600 6.705020 3.350560 4.193340 4.605337 6.924569 5.278362 5.609854 5.882905 3.768637 1.768327 0.000000 4.857497 6.535428 8.357211 2.429026 5.165734 2.753436 5.844382 6.465881 4.506181 1.088865 3.002956 2.159990 3.435085 2.620210 4.011234 4.589176 4.012417 5.599744 4.871003 4.775519 4.796782 6.147642 6.068320 6.640514 6.542430 5.105898 4.899236 0.000000 6.340111 6.565143 9.750003 2.349992 5.256674 3.966163 5.573861 6.197561 4.997553 1.092684 3.716611 2.163245 2.828819 3.281608 5.310161 4.163546 4.487003 5.660515 6.330801 5.901748 4.819651 7.626992 7.268091 8.014772 6.101954 5.843062 5.288871 1.770964 0.000000 7.437125 4.871694 9.587529 3.133868 4.270734 4.504109 4.453522 4.215793 4.785436 2.739795 4.024836 2.156347 1.084560 3.392901 5.549876 2.139388 3.874414 4.121818 6.870657 5.576539 3.376606 7.975025 6.876260 7.956854 4.382996 5.617341 5.350011 3.794445 2.748592 0.000000 5.237406 4.873402 7.083297 4.089468 5.707427 2.950881 6.707007 6.589244 5.210784 2.716456 3.818051 2.150887 3.390630 1.083400 3.537649 3.872326 2.142340 5.639375 4.539431 3.692782 3.375748 5.458511 4.767136 5.535821 7.128934 5.460562 5.977357 2.361159 3.532113 4.292468 0.000000 8.703896 2.871247 9.426578 5.257458 5.293861 5.690072 5.668167 4.354226 6.078806 4.683370 5.520620 3.411972 2.155128 3.871858 6.279779 1.082845 3.406958 4.489498 7.681097 5.730409 2.154905 8.478217 6.738864 8.047644 5.114659 6.619795 6.899093 5.548525 4.910308 2.469184 4.955136 0.000000 6.925414 2.872049 6.868904 5.884420 6.519345 4.567471 7.579103 6.689486 6.429158 4.673237 5.380155 3.411553 3.872748 2.156475 4.606184 3.407930 1.082846 5.924391 5.698639 3.928974 2.153625 6.176553 4.573382 5.671572 7.611610 6.497574 7.406258 4.688530 5.390644 4.957225 2.472900 4.300029 0.000000 5.805116 5.148302 6.173517 4.349499 2.134080 3.569846 3.238535 2.154312 2.850206 4.991407 3.267449 4.333276 4.091786 4.563892 3.473999 4.093179 4.574953 1.078681 4.603613 2.927719 4.326698 5.182505 3.750399 4.805909 3.160972 2.834183 3.849502 5.530459 5.836336 4.385720 5.146152 4.398204 5.167518 0.000000 4.877614 4.377831 4.880442 4.543879 3.863166 2.633481 5.148527 4.437800 3.713161 4.439375 3.249711 3.603752 3.983510 3.098378 2.142927 3.928645 3.024986 3.321645 3.380954 1.082922 3.455836 3.873813 2.147419 3.381548 5.352427 3.484890 4.783186 4.587788 5.462590 4.757810 3.379925 4.676168 3.272274 2.398471 0.000000 2.852684 9.098875 2.869477 7.043073 6.534891 4.600340 7.762257 8.089194 5.434195 7.401674 5.391408 7.446216 8.354446 6.881117 3.417300 8.714308 7.306191 6.793176 2.151371 3.872874 8.212034 1.081843 3.408581 2.157342 8.548755 4.549158 5.880108 6.911463 8.448217 8.964251 6.344293 9.549470 7.153031 6.173797 4.955638 0.000000 5.622417 5.501172 2.878599 6.860846 5.627347 4.573731 6.942529 6.022626 5.411990 6.821068 5.320867 6.004093 6.372996 5.225509 3.412064 6.047626 4.816776 4.981368 3.862777 2.149351 5.266637 3.406393 1.082593 2.155296 7.072930 4.729803 6.409112 6.790066 7.872317 7.176713 5.265504 6.656779 4.537453 3.935235 2.478036 4.303386 0.000000 8.441677 7.769494 10.084732 5.172138 3.134274 6.372599 2.101530 2.155032 4.483389 6.435761 5.303594 6.288181 5.488684 7.284330 6.921585 5.836426 7.567173 3.144495 7.914071 6.904585 6.892262 8.762167 7.848712 8.715119 1.079304 5.136388 4.610939 7.341098 6.697933 4.866338 8.034077 5.557827 8.481568 4.174248 6.382045 9.601174 8.087898 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1791343 0.1254149 0.1019553 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= 1.14D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.72D-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 -2653.80683866406 -2653.80683866 1 2.646220809827e+03 -1.173119315123e+04 3.695510642012e+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. PT1166.400S Fri Jul 23 10:29:17 2021 GINC-CIBELES2-325 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_cis CONF136 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8068387 RMSD=4.531e-09 Dipole=0.3529902,-0.268977,-1.0542235 Quadrupole=5.4333664,0.2133228,-5.6466892,-4.510732,-3.0990859,1.2438916 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.9927602344 -0.0837845078 -3.6672360262 0 3.4521521599 1.7471431864 3.2606589679 0 -2.9947828552 4.6041346496 -1.1161067614 0 0.5951321592 -3.1030993596 -0.833547056 0 -1.6858213712 -2.2202005848 1.2474446619 0 -0.1033863766 -0.5975829752 -1.3545096451 0 -1.8516734643 -3.4717697954 1.7507752137 0 -1.2183292359 -2.039855499 3.377754913 0 -1.8339765346 -1.9418644028 -0.1750911076 0 2.2398348219 -2.2920891908 -1.0884575472 0 -0.4851659937 -1.694989689 -0.8441841041 0 2.5820398994 -1.3006777785 -0.0071990277 0 2.6873459267 -1.6996061518 1.3299554493 0 2.7706930604 0.0471169474 -0.3230431929 0 -0.847830709 0.5879659328 -1.2757064681 0 2.9598936805 -0.7762245041 2.33495637 0 3.0506467459 0.9862318021 0.6682082106 0 -1.3017933963 -1.383526253 2.2306949443 0 -1.7134332084 0.990628585 -2.3018707737 0 -0.652337555 1.4651223468 -0.2000186743 0 3.1311885944 0.5611781449 1.9887789084 0 -2.3753718274 2.2135406112 -2.2642242107 0 -1.3043767703 2.6907052791 -0.1404261718 0 -2.160378709 3.0509205344 -1.176290479 0 -1.5642431562 -3.3106350119 3.0301303531 0 -2.4772425958 -1.0716785687 -0.3026426436 0 -2.3270266365 -2.8037751428 -0.6255332401 0 2.2507122728 -1.830830778 -2.0747379763 0 2.9304608725 -3.1388311493 -1.0932126394 0 2.5386525036 -2.7399715845 1.5979126647 0 2.6825854251 0.3750680355 -1.3518488568 0 3.0312517831 -1.0910351163 3.3685689387 0 3.1868506197 2.0301932812 0.4149314762 0 -1.1005838854 -0.3370785522 2.0633169343 0 0.0327095152 1.1761116867 0.5873208639 0 -3.0453325466 2.4982015051 -3.0645392924 0 -1.1437897965 3.3541491522 0.6998490138 0 -1.6082525774 -4.1295360074 3.7318149728 Gaussian 16 23-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_cis/octanol/CO #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_cis CONF136 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 2735.7128481024 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 -0.0500521059 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.999728 0.000000 5.430368 8.299485 0.000000 4.882954 6.960599 8.506985 0.000000 5.367734 6.796442 7.339708 3.211353 0.000000 3.030252 6.280078 5.956079 2.652724 3.450675 0.000000 6.391650 7.592586 8.645574 3.577918 1.359145 4.578237 0.000000 7.352405 6.014023 8.215424 4.706824 2.188446 5.071250 2.258001 0.000000 3.958882 7.304541 6.714394 2.771750 1.457062 2.488587 2.459651 3.607123 0.000000 5.426009 6.058046 8.657938 1.851422 4.568630 2.903932 5.117942 5.654164 4.189610 0.000000 3.583078 6.648345 6.786095 1.774804 2.468265 1.269051 3.429009 4.298980 1.525753 2.800326 0.000000 5.983769 4.552494 8.197404 2.807023 4.542499 3.085628 5.240413 5.142675 4.465480 1.506360 3.203713 0.000000 7.034643 4.024006 8.832155 3.320827 4.404818 4.026040 4.890844 4.423070 4.771395 2.529827 3.846003 1.399362 0.000000 5.821619 4.024599 7.391622 3.862323 5.240962 3.120880 6.168432 5.827835 5.018059 2.517847 3.729228 1.397103 2.406324 0.000000 2.735238 6.357056 4.556807 3.987682 3.867081 1.402118 5.162242 5.356997 2.929826 4.226518 2.351515 4.115835 4.951761 3.780714 0.000000 7.812462 2.732513 8.735919 4.587576 4.985019 4.798725 5.546027 4.487955 5.535363 3.812623 4.776976 2.429715 1.391741 2.789023 5.421869 0.000000 6.736243 2.731482 7.267752 5.000745 5.748987 4.067896 6.714050 5.892623 5.757121 3.806662 4.688097 2.430169 2.789914 1.393876 4.374420 2.427455 0.000000 6.078845 5.784628 7.065365 3.993099 1.346953 3.861033 2.212115 1.324191 2.526414 4.938157 3.196681 4.483213 4.101764 5.015323 4.048174 4.306003 5.196235 0.000000 1.759719 7.628717 4.013143 4.923825 4.786212 2.451971 6.029598 6.456556 3.624533 5.279861 3.293332 5.382071 6.308279 4.991329 1.401577 6.816298 5.614076 5.133246 0.000000 4.027088 5.376120 4.022396 4.777676 4.092046 2.426716 5.442142 5.040405 3.606168 4.823963 3.229428 4.260050 4.848692 3.707157 1.401687 4.949540 3.833438 3.800653 2.401843 0.000000 7.659069 1.768392 7.969526 5.274849 5.611526 4.794036 6.414844 5.254801 5.966609 4.290108 5.118007 2.784241 2.396287 2.395566 5.146861 1.392058 1.389627 4.846827 6.485712 4.463521 0.000000 2.718922 8.043749 2.723377 6.255988 5.697838 3.727186 6.979773 7.159752 4.682411 6.556162 4.567932 6.482270 7.339071 5.911308 2.439886 7.652203 6.288650 5.856258 1.391076 2.791043 7.151262 0.000000 4.539830 5.923028 2.733247 6.136507 5.117488 3.705296 6.469333 5.896033 4.662872 6.187765 4.516714 5.572533 6.113158 4.860875 2.432860 6.027530 4.746088 4.713978 2.780185 1.389518 5.361216 2.425950 0.000000 4.007403 7.272335 1.764179 6.751465 5.821032 4.192202 7.156012 6.895128 5.102631 6.922236 5.043837 6.541691 7.235275 5.836637 2.792635 7.293359 5.900839 5.657653 2.389873 2.396258 6.649599 1.389614 1.391226 0.000000 7.446537 7.127306 9.048829 4.431024 2.093274 5.359088 1.321109 1.362123 3.495674 5.698352 4.334170 5.518783 4.854072 6.427281 5.852569 5.232047 6.733420 2.102790 6.852252 5.837233 6.174336 7.694455 6.792352 7.649754 0.000000 3.539936 7.469980 5.757120 3.721292 2.085239 2.639391 3.219984 4.008436 1.089626 4.935355 2.156421 5.073073 5.452765 5.365906 2.521162 6.050345 5.977885 2.810112 2.972108 3.126687 6.274658 3.827642 3.944295 4.226049 4.117508 0.000000 4.094147 8.319390 7.454105 2.944805 2.063916 3.216095 2.513766 4.223636 1.090361 4.618695 2.160941 5.171129 5.494275 5.848575 3.756947 6.389600 6.705020 3.350560 4.193340 4.605337 6.924569 5.278362 5.609854 5.882905 3.768637 1.768327 0.000000 4.857497 6.535428 8.357211 2.429026 5.165734 2.753436 5.844382 6.465881 4.506181 1.088865 3.002956 2.159990 3.435085 2.620210 4.011234 4.589176 4.012417 5.599744 4.871003 4.775519 4.796782 6.147642 6.068320 6.640514 6.542430 5.105898 4.899236 0.000000 6.340111 6.565143 9.750003 2.349992 5.256674 3.966163 5.573861 6.197561 4.997553 1.092684 3.716611 2.163245 2.828819 3.281608 5.310161 4.163546 4.487003 5.660515 6.330801 5.901748 4.819651 7.626992 7.268091 8.014772 6.101954 5.843062 5.288871 1.770964 0.000000 7.437125 4.871694 9.587529 3.133868 4.270734 4.504109 4.453522 4.215793 4.785436 2.739795 4.024836 2.156347 1.084560 3.392901 5.549876 2.139388 3.874414 4.121818 6.870657 5.576539 3.376606 7.975025 6.876260 7.956854 4.382996 5.617341 5.350011 3.794445 2.748592 0.000000 5.237406 4.873402 7.083297 4.089468 5.707427 2.950881 6.707007 6.589244 5.210784 2.716456 3.818051 2.150887 3.390630 1.083400 3.537649 3.872326 2.142340 5.639375 4.539431 3.692782 3.375748 5.458511 4.767136 5.535821 7.128934 5.460562 5.977357 2.361159 3.532113 4.292468 0.000000 8.703896 2.871247 9.426578 5.257458 5.293861 5.690072 5.668167 4.354226 6.078806 4.683370 5.520620 3.411972 2.155128 3.871858 6.279779 1.082845 3.406958 4.489498 7.681097 5.730409 2.154905 8.478217 6.738864 8.047644 5.114659 6.619795 6.899093 5.548525 4.910308 2.469184 4.955136 0.000000 6.925414 2.872049 6.868904 5.884420 6.519345 4.567471 7.579103 6.689486 6.429158 4.673237 5.380155 3.411553 3.872748 2.156475 4.606184 3.407930 1.082846 5.924391 5.698639 3.928974 2.153625 6.176553 4.573382 5.671572 7.611610 6.497574 7.406258 4.688530 5.390644 4.957225 2.472900 4.300029 0.000000 5.805116 5.148302 6.173517 4.349499 2.134080 3.569846 3.238535 2.154312 2.850206 4.991407 3.267449 4.333276 4.091786 4.563892 3.473999 4.093179 4.574953 1.078681 4.603613 2.927719 4.326698 5.182505 3.750399 4.805909 3.160972 2.834183 3.849502 5.530459 5.836336 4.385720 5.146152 4.398204 5.167518 0.000000 4.877614 4.377831 4.880442 4.543879 3.863166 2.633481 5.148527 4.437800 3.713161 4.439375 3.249711 3.603752 3.983510 3.098378 2.142927 3.928645 3.024986 3.321645 3.380954 1.082922 3.455836 3.873813 2.147419 3.381548 5.352427 3.484890 4.783186 4.587788 5.462590 4.757810 3.379925 4.676168 3.272274 2.398471 0.000000 2.852684 9.098875 2.869477 7.043073 6.534891 4.600340 7.762257 8.089194 5.434195 7.401674 5.391408 7.446216 8.354446 6.881117 3.417300 8.714308 7.306191 6.793176 2.151371 3.872874 8.212034 1.081843 3.408581 2.157342 8.548755 4.549158 5.880108 6.911463 8.448217 8.964251 6.344293 9.549470 7.153031 6.173797 4.955638 0.000000 5.622417 5.501172 2.878599 6.860846 5.627347 4.573731 6.942529 6.022626 5.411990 6.821068 5.320867 6.004093 6.372996 5.225509 3.412064 6.047626 4.816776 4.981368 3.862777 2.149351 5.266637 3.406393 1.082593 2.155296 7.072930 4.729803 6.409112 6.790066 7.872317 7.176713 5.265504 6.656779 4.537453 3.935235 2.478036 4.303386 0.000000 8.441677 7.769494 10.084732 5.172138 3.134274 6.372599 2.101530 2.155032 4.483389 6.435761 5.303594 6.288181 5.488684 7.284330 6.921585 5.836426 7.567173 3.144495 7.914071 6.904585 6.892262 8.762167 7.848712 8.715119 1.079304 5.136388 4.610939 7.341098 6.697933 4.866338 8.034077 5.557827 8.481568 4.174248 6.382045 9.601174 8.087898 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1791343 0.1254149 0.1019553 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= 1.14D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.72D-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 -2653.80683866407 -2653.80683866456 -0.000000000492 -2653.80683866 2 2.646220809812e+03 -1.173119315139e+04 3.695510642182e+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 4.1149 301.31 0.0034 0.000 105 106 0.67420 -2653.65562051 2 Singlet-A 4.6493 266.67 0.0473 0.000 102 108 0.15292 102 109 0.12680 105 107 0.61679 105 108 0.17291 105 109 -0.13286 3 Singlet-A 4.7091 263.29 0.1613 0.000 104 106 0.65784 104 107 -0.13226 105 108 -0.14031 4 Singlet-A 4.8837 253.88 0.0126 0.000 103 106 0.45738 103 107 -0.20270 104 107 0.18456 104 109 0.13490 104 110 0.20673 105 108 -0.19365 105 109 0.15889 105 110 -0.20316 5 Singlet-A 4.9339 251.29 0.1048 0.000 103 106 0.32318 104 106 0.15322 105 107 -0.24443 105 108 0.50411 105 109 -0.18934 6 Singlet-A 5.0621 244.92 0.0759 0.000 103 106 -0.28152 103 107 -0.27735 103 108 0.12772 104 107 0.46715 105 109 -0.25891 7 Singlet-A 5.0969 243.25 0.0247 0.000 101 106 -0.10621 101 107 0.14540 102 107 -0.11636 104 107 0.31220 104 108 -0.10990 104 110 -0.21880 105 109 0.35249 105 110 0.33440 8 Singlet-A 5.1453 240.96 0.1086 0.000 101 107 -0.11371 102 106 -0.16580 103 106 -0.24836 103 107 -0.16056 104 110 0.26874 105 108 0.30792 105 109 0.35328 105 111 0.17401 9 Singlet-A 5.2103 237.96 0.0166 0.000 103 107 -0.17868 103 108 0.15916 104 107 -0.18345 104 108 -0.18283 104 109 0.13663 104 110 0.13252 105 109 -0.12038 105 110 0.41731 105 111 0.17961 105 112 -0.25590 10 Singlet-A 5.2398 236.62 0.0004 0.000 103 107 -0.16842 104 107 -0.12140 104 110 0.13484 105 110 0.24601 105 111 -0.38461 105 112 0.42811 PT59224.700S Fri Jul 23 11:31:11 2021 GINC-CIBELES2-325 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF136 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8068387 RMSD=2.061e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.9927602344 -0.0837845078 -3.6672360262 0 3.4521521599 1.7471431864 3.2606589679 0 -2.9947828552 4.6041346496 -1.1161067614 0 0.5951321592 -3.1030993596 -0.833547056 0 -1.6858213712 -2.2202005848 1.2474446619 0 -0.1033863766 -0.5975829752 -1.3545096451 0 -1.8516734643 -3.4717697954 1.7507752137 0 -1.2183292359 -2.039855499 3.377754913 0 -1.8339765346 -1.9418644028 -0.1750911076 0 2.2398348219 -2.2920891908 -1.0884575472 0 -0.4851659937 -1.694989689 -0.8441841041 0 2.5820398994 -1.3006777785 -0.0071990277 0 2.6873459267 -1.6996061518 1.3299554493 0 2.7706930604 0.0471169474 -0.3230431929 0 -0.847830709 0.5879659328 -1.2757064681 0 2.9598936805 -0.7762245041 2.33495637 0 3.0506467459 0.9862318021 0.6682082106 0 -1.3017933963 -1.383526253 2.2306949443 0 -1.7134332084 0.990628585 -2.3018707737 0 -0.652337555 1.4651223468 -0.2000186743 0 3.1311885944 0.5611781449 1.9887789084 0 -2.3753718274 2.2135406112 -2.2642242107 0 -1.3043767703 2.6907052791 -0.1404261718 0 -2.160378709 3.0509205344 -1.176290479 0 -1.5642431562 -3.3106350119 3.0301303531 0 -2.4772425958 -1.0716785687 -0.3026426436 0 -2.3270266365 -2.8037751428 -0.6255332401 0 2.2507122728 -1.830830778 -2.0747379763 0 2.9304608725 -3.1388311493 -1.0932126394 0 2.5386525036 -2.7399715845 1.5979126647 0 2.6825854251 0.3750680355 -1.3518488568 0 3.0312517831 -1.0910351163 3.3685689387 0 3.1868506197 2.0301932812 0.4149314762 0 -1.1005838854 -0.3370785522 2.0633169343 0 0.0327095152 1.1761116867 0.5873208639 0 -3.0453325466 2.4982015051 -3.0645392924 0 -1.1437897965 3.3541491522 0.6998490138 0 -1.6082525774 -4.1295360074 3.7318149728 Gaussian 16 23-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_cis/octanol/CO #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_cis CONF136 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 2735.7128481024 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 -0.0500521059 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.999728 0.000000 5.430368 8.299485 0.000000 4.882954 6.960599 8.506985 0.000000 5.367734 6.796442 7.339708 3.211353 0.000000 3.030252 6.280078 5.956079 2.652724 3.450675 0.000000 6.391650 7.592586 8.645574 3.577918 1.359145 4.578237 0.000000 7.352405 6.014023 8.215424 4.706824 2.188446 5.071250 2.258001 0.000000 3.958882 7.304541 6.714394 2.771750 1.457062 2.488587 2.459651 3.607123 0.000000 5.426009 6.058046 8.657938 1.851422 4.568630 2.903932 5.117942 5.654164 4.189610 0.000000 3.583078 6.648345 6.786095 1.774804 2.468265 1.269051 3.429009 4.298980 1.525753 2.800326 0.000000 5.983769 4.552494 8.197404 2.807023 4.542499 3.085628 5.240413 5.142675 4.465480 1.506360 3.203713 0.000000 7.034643 4.024006 8.832155 3.320827 4.404818 4.026040 4.890844 4.423070 4.771395 2.529827 3.846003 1.399362 0.000000 5.821619 4.024599 7.391622 3.862323 5.240962 3.120880 6.168432 5.827835 5.018059 2.517847 3.729228 1.397103 2.406324 0.000000 2.735238 6.357056 4.556807 3.987682 3.867081 1.402118 5.162242 5.356997 2.929826 4.226518 2.351515 4.115835 4.951761 3.780714 0.000000 7.812462 2.732513 8.735919 4.587576 4.985019 4.798725 5.546027 4.487955 5.535363 3.812623 4.776976 2.429715 1.391741 2.789023 5.421869 0.000000 6.736243 2.731482 7.267752 5.000745 5.748987 4.067896 6.714050 5.892623 5.757121 3.806662 4.688097 2.430169 2.789914 1.393876 4.374420 2.427455 0.000000 6.078845 5.784628 7.065365 3.993099 1.346953 3.861033 2.212115 1.324191 2.526414 4.938157 3.196681 4.483213 4.101764 5.015323 4.048174 4.306003 5.196235 0.000000 1.759719 7.628717 4.013143 4.923825 4.786212 2.451971 6.029598 6.456556 3.624533 5.279861 3.293332 5.382071 6.308279 4.991329 1.401577 6.816298 5.614076 5.133246 0.000000 4.027088 5.376120 4.022396 4.777676 4.092046 2.426716 5.442142 5.040405 3.606168 4.823963 3.229428 4.260050 4.848692 3.707157 1.401687 4.949540 3.833438 3.800653 2.401843 0.000000 7.659069 1.768392 7.969526 5.274849 5.611526 4.794036 6.414844 5.254801 5.966609 4.290108 5.118007 2.784241 2.396287 2.395566 5.146861 1.392058 1.389627 4.846827 6.485712 4.463521 0.000000 2.718922 8.043749 2.723377 6.255988 5.697838 3.727186 6.979773 7.159752 4.682411 6.556162 4.567932 6.482270 7.339071 5.911308 2.439886 7.652203 6.288650 5.856258 1.391076 2.791043 7.151262 0.000000 4.539830 5.923028 2.733247 6.136507 5.117488 3.705296 6.469333 5.896033 4.662872 6.187765 4.516714 5.572533 6.113158 4.860875 2.432860 6.027530 4.746088 4.713978 2.780185 1.389518 5.361216 2.425950 0.000000 4.007403 7.272335 1.764179 6.751465 5.821032 4.192202 7.156012 6.895128 5.102631 6.922236 5.043837 6.541691 7.235275 5.836637 2.792635 7.293359 5.900839 5.657653 2.389873 2.396258 6.649599 1.389614 1.391226 0.000000 7.446537 7.127306 9.048829 4.431024 2.093274 5.359088 1.321109 1.362123 3.495674 5.698352 4.334170 5.518783 4.854072 6.427281 5.852569 5.232047 6.733420 2.102790 6.852252 5.837233 6.174336 7.694455 6.792352 7.649754 0.000000 3.539936 7.469980 5.757120 3.721292 2.085239 2.639391 3.219984 4.008436 1.089626 4.935355 2.156421 5.073073 5.452765 5.365906 2.521162 6.050345 5.977885 2.810112 2.972108 3.126687 6.274658 3.827642 3.944295 4.226049 4.117508 0.000000 4.094147 8.319390 7.454105 2.944805 2.063916 3.216095 2.513766 4.223636 1.090361 4.618695 2.160941 5.171129 5.494275 5.848575 3.756947 6.389600 6.705020 3.350560 4.193340 4.605337 6.924569 5.278362 5.609854 5.882905 3.768637 1.768327 0.000000 4.857497 6.535428 8.357211 2.429026 5.165734 2.753436 5.844382 6.465881 4.506181 1.088865 3.002956 2.159990 3.435085 2.620210 4.011234 4.589176 4.012417 5.599744 4.871003 4.775519 4.796782 6.147642 6.068320 6.640514 6.542430 5.105898 4.899236 0.000000 6.340111 6.565143 9.750003 2.349992 5.256674 3.966163 5.573861 6.197561 4.997553 1.092684 3.716611 2.163245 2.828819 3.281608 5.310161 4.163546 4.487003 5.660515 6.330801 5.901748 4.819651 7.626992 7.268091 8.014772 6.101954 5.843062 5.288871 1.770964 0.000000 7.437125 4.871694 9.587529 3.133868 4.270734 4.504109 4.453522 4.215793 4.785436 2.739795 4.024836 2.156347 1.084560 3.392901 5.549876 2.139388 3.874414 4.121818 6.870657 5.576539 3.376606 7.975025 6.876260 7.956854 4.382996 5.617341 5.350011 3.794445 2.748592 0.000000 5.237406 4.873402 7.083297 4.089468 5.707427 2.950881 6.707007 6.589244 5.210784 2.716456 3.818051 2.150887 3.390630 1.083400 3.537649 3.872326 2.142340 5.639375 4.539431 3.692782 3.375748 5.458511 4.767136 5.535821 7.128934 5.460562 5.977357 2.361159 3.532113 4.292468 0.000000 8.703896 2.871247 9.426578 5.257458 5.293861 5.690072 5.668167 4.354226 6.078806 4.683370 5.520620 3.411972 2.155128 3.871858 6.279779 1.082845 3.406958 4.489498 7.681097 5.730409 2.154905 8.478217 6.738864 8.047644 5.114659 6.619795 6.899093 5.548525 4.910308 2.469184 4.955136 0.000000 6.925414 2.872049 6.868904 5.884420 6.519345 4.567471 7.579103 6.689486 6.429158 4.673237 5.380155 3.411553 3.872748 2.156475 4.606184 3.407930 1.082846 5.924391 5.698639 3.928974 2.153625 6.176553 4.573382 5.671572 7.611610 6.497574 7.406258 4.688530 5.390644 4.957225 2.472900 4.300029 0.000000 5.805116 5.148302 6.173517 4.349499 2.134080 3.569846 3.238535 2.154312 2.850206 4.991407 3.267449 4.333276 4.091786 4.563892 3.473999 4.093179 4.574953 1.078681 4.603613 2.927719 4.326698 5.182505 3.750399 4.805909 3.160972 2.834183 3.849502 5.530459 5.836336 4.385720 5.146152 4.398204 5.167518 0.000000 4.877614 4.377831 4.880442 4.543879 3.863166 2.633481 5.148527 4.437800 3.713161 4.439375 3.249711 3.603752 3.983510 3.098378 2.142927 3.928645 3.024986 3.321645 3.380954 1.082922 3.455836 3.873813 2.147419 3.381548 5.352427 3.484890 4.783186 4.587788 5.462590 4.757810 3.379925 4.676168 3.272274 2.398471 0.000000 2.852684 9.098875 2.869477 7.043073 6.534891 4.600340 7.762257 8.089194 5.434195 7.401674 5.391408 7.446216 8.354446 6.881117 3.417300 8.714308 7.306191 6.793176 2.151371 3.872874 8.212034 1.081843 3.408581 2.157342 8.548755 4.549158 5.880108 6.911463 8.448217 8.964251 6.344293 9.549470 7.153031 6.173797 4.955638 0.000000 5.622417 5.501172 2.878599 6.860846 5.627347 4.573731 6.942529 6.022626 5.411990 6.821068 5.320867 6.004093 6.372996 5.225509 3.412064 6.047626 4.816776 4.981368 3.862777 2.149351 5.266637 3.406393 1.082593 2.155296 7.072930 4.729803 6.409112 6.790066 7.872317 7.176713 5.265504 6.656779 4.537453 3.935235 2.478036 4.303386 0.000000 8.441677 7.769494 10.084732 5.172138 3.134274 6.372599 2.101530 2.155032 4.483389 6.435761 5.303594 6.288181 5.488684 7.284330 6.921585 5.836426 7.567173 3.144495 7.914071 6.904585 6.892262 8.762167 7.848712 8.715119 1.079304 5.136388 4.610939 7.341098 6.697933 4.866338 8.034077 5.557827 8.481568 4.174248 6.382045 9.601174 8.087898 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1791343 0.1254149 0.1019553 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= 1.03D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.52D-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= 1253 1249 1249 1252 1253 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.81068460321 -2653.88914831481 -0.078463711597 -2653.88898680693 0.000161507883 -2653.88970859664 -0.000721789716 -2653.88976506322 -0.000056466576 -2653.88977015060 -0.000005087382 -2653.88977150321 -0.000001352607 -2653.88977154516 -0.000000041946 -2653.88977155895 -0.000000013799 -2653.88977155925 -0.000000000296 -2653.88977155976 -0.000000000512 -2653.88977155967 0.000000000089 -2653.88977156 12 2.645850941667e+03 -1.173141105346e+04 3.696015479502e+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. PT51019.800S Fri Jul 23 12:24:25 2021 GINC-CIBELES2-325 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_cis CONF136 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8897716 RMSD=6.271e-09 Dipole=0.3913182,-0.3154491,-1.053284 Quadrupole=5.4816266,0.1290647,-5.6106913,-4.366058,-3.244723,1.2261817 PG=C01 [X(C17H13Cl3N4S1)] 0 -1.9927602344 -0.0837845078 -3.6672360262 0 3.4521521599 1.7471431864 3.2606589679 0 -2.9947828552 4.6041346496 -1.1161067614 0 0.5951321592 -3.1030993596 -0.833547056 0 -1.6858213712 -2.2202005848 1.2474446619 0 -0.1033863766 -0.5975829752 -1.3545096451 0 -1.8516734643 -3.4717697954 1.7507752137 0 -1.2183292359 -2.039855499 3.377754913 0 -1.8339765346 -1.9418644028 -0.1750911076 0 2.2398348219 -2.2920891908 -1.0884575472 0 -0.4851659937 -1.694989689 -0.8441841041 0 2.5820398994 -1.3006777785 -0.0071990277 0 2.6873459267 -1.6996061518 1.3299554493 0 2.7706930604 0.0471169474 -0.3230431929 0 -0.847830709 0.5879659328 -1.2757064681 0 2.9598936805 -0.7762245041 2.33495637 0 3.0506467459 0.9862318021 0.6682082106 0 -1.3017933963 -1.383526253 2.2306949443 0 -1.7134332084 0.990628585 -2.3018707737 0 -0.652337555 1.4651223468 -0.2000186743 0 3.1311885944 0.5611781449 1.9887789084 0 -2.3753718274 2.2135406112 -2.2642242107 0 -1.3043767703 2.6907052791 -0.1404261718 0 -2.160378709 3.0509205344 -1.176290479 0 -1.5642431562 -3.3106350119 3.0301303531 0 -2.4772425958 -1.0716785687 -0.3026426436 0 -2.3270266365 -2.8037751428 -0.6255332401 0 2.2507122728 -1.830830778 -2.0747379763 0 2.9304608725 -3.1388311493 -1.0932126394 0 2.5386525036 -2.7399715845 1.5979126647 0 2.6825854251 0.3750680355 -1.3518488568 0 3.0312517831 -1.0910351163 3.3685689387 0 3.1868506197 2.0301932812 0.4149314762 0 -1.1005838854 -0.3370785522 2.0633169343 0 0.0327095152 1.1761116867 0.5873208639 0 -3.0453325466 2.4982015051 -3.0645392924 0 -1.1437897965 3.3541491522 0.6998490138 0 -1.6082525774 -4.1295360074 3.7318149728