Gaussian 16 GINC-DEPAZ11 PAULAPLA Optimization difenoconazole_RS CONF7 octanol EM64L-G16RevC.01 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2557141/Gau-16455.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557141/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CONF7/ #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 difenoconazole_RS CONF7 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7329 1.7323 1.3875 1.4226 1.4006 1.4214 1.3643 1.3651 1.335 1.4401 1.3358 1.3074 1.311 1.3482 1.5325 1.5268 1.537 1.5077 1.0964 1.0903 1.0877 1.0925 1.0928 1.3938 1.3909 1.0904 1.0904 1.0911 1.3841 1.3843 1.0808 1.3871 1.0823 1.3827 1.082 1.0785 1.0791 1.3896 1.3878 1.3861 1.0827 1.3849 1.0823 1.3854 1.0815 1.386 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 106.6073 107.6212 119.9049 121.1967 109.8762 128.6295 102.6179 102.562 105.4509 108.2025 113.1242 108.5726 110.317 110.9372 102.6801 109.7383 109.5537 114.7147 110.1746 109.7167 111.4203 109.5287 107.7078 109.4141 110.6081 108.0872 104.4678 108.4366 111.2539 112.5227 111.77 108.3392 123.259 119.5344 116.9961 111.2754 109.8758 111.3169 107.4876 108.6501 108.1039 121.7152 116.2903 121.9878 122.2686 119.4636 118.2493 119.1616 120.0063 120.8284 119.0558 120.5091 120.4329 121.3705 118.0967 120.4989 110.021 123.1377 126.8369 114.9181 121.8275 123.2503 122.8916 116.709 120.3545 119.6375 121.3898 118.9727 119.9577 120.0624 119.9794 119.7888 119.4518 120.7588 119.555 119.6889 120.7538 119.6613 119.6384 120.7003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -37.9267 -153.9506 82.7197 29.2411 151.6551 -87.8272 30.5558 146.3263 -91.9116 -11.7546 -131.954 108.9985 48.7508 -133.3584 30.5349 -151.8993 -174.7392 -0.4901 95.1717 -143.6306 -26.3052 -77.8999 43.2978 160.6232 0.7372 -179.978 174.438 -6.2773 0.0979 -179.1964 -0.6217 -179.8734 0.3265 179.6096 -173.5558 65.1797 -53.7812 72.4688 -48.7957 -167.7565 -48.9134 -170.1779 70.8613 48.7794 -136.6541 166.6202 -18.8134 -73.028 101.5384 -10.4143 107.0099 -130.8231 -129.4025 -11.9783 110.1887 106.2108 -136.365 -14.1981 61.7994 -179.275 -59.5549 176.7521 -64.3223 55.3978 -58.6195 60.3061 -179.9738 -4.2884 174.7411 -178.9831 0.0464 -173.807 4.5978 1.0947 179.4996 177.533 -1.7774 -1.5462 179.1434 -0.7013 178.7529 -179.1247 0.3295 179.7915 1.9508 -0.9039 -178.7446 -178.7688 -0.8587 1.7766 179.6867 178.1937 -1.7499 0.7136 -179.23 -177.7763 1.984 -0.145 179.6154 -0.5844 179.6918 179.3606 -0.3632 -0.5485 179.9974 179.6909 0.2368 179.9605 -0.1106 -0.3194 179.6095 -179.3918 0.6793 0.0563 -179.8725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2790.0481983661 44 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= 712 RedAO= T EigKep= 1.04D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.92D-07 NBFU= 709 Berny optimization. local minimum Step number 29 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00106 0.00298 0.00496 0.00632 0.00933 0.01197 0.01331 0.01801 0.01894 0.02231 0.02251 0.02253 0.02266 0.02272 0.02273 0.02276 0.02279 0.02281 0.02282 0.02286 0.02289 0.02308 0.02325 0.02558 0.02622 0.02647 0.02838 0.03177 0.04031 0.04369 0.04568 0.05013 0.05087 0.05554 0.05721 0.05786 0.05913 0.06291 0.06503 0.08028 0.09402 0.09539 0.10921 0.11196 0.11914 0.13216 0.15109 0.15543 0.15956 0.15970 0.15993 0.15995 0.16001 0.16004 0.16022 0.16042 0.16045 0.16065 0.16162 0.17484 0.20052 0.21607 0.21903 0.22076 0.22516 0.23131 0.23376 0.23474 0.23686 0.24325 0.24390 0.24864 0.24889 0.25053 0.25508 0.26883 0.27203 0.28703 0.29676 0.30874 0.31835 0.32463 0.32766 0.34087 0.34499 0.34689 0.34733 0.34773 0.34819 0.34890 0.35242 0.35708 0.35726 0.35760 0.35774 0.35826 0.35837 0.35992 0.36139 0.36195 0.37877 0.38997 0.39881 0.40496 0.42273 0.43546 0.43616 0.44024 0.44516 0.46586 0.47449 0.47645 0.47922 0.48058 0.48209 0.48347 0.48973 0.50012 0.51682 0.52405 0.53816 0.56796 0.59141 0.61358 0.65377 -1.80033925e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34293 3.33980 2.66424 2.73323 2.69654 2.72856 2.60722 2.62346 2.57174 2.74569 2.54321 2.49592 2.50416 2.57403 2.90711 2.90377 2.89735 2.85483 2.07117 2.05866 2.05395 2.06622 2.06384 2.64674 2.64397 2.06464 2.06685 2.06615 2.62725 2.62429 2.04363 2.63151 2.04365 2.62699 2.04673 2.03801 2.03979 2.63353 2.62747 2.62985 2.04694 2.63309 2.04710 2.63088 2.04584 2.62808 2.04595 1.84627 1.89020 2.09200 2.11916 1.91170 2.24870 1.79338 1.79692 1.84204 1.87301 1.96944 1.88268 1.92151 1.96876 1.77774 1.91234 1.89154 2.01772 1.92215 1.93316 1.95306 1.90553 1.88528 1.88251 1.92720 1.91001 1.82260 1.88937 1.91426 1.95301 1.96443 1.91653 2.16009 2.08405 2.03777 1.92988 1.91509 1.92918 1.88924 1.90267 1.89701 2.13014 2.01925 2.13378 2.13490 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-0.00021 -0.00024 -0.00025 -0.00022 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 0.00012 0.00013 0.00002 0.00004 -0.00012 -0.00008 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00004 -0.00000 0.00001 -0.00004 -0.00002 -0.00005 -0.00001 -0.00003 0.00001 0.00006 0.00002 0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 3.34291 3.33979 2.66426 2.73324 2.69655 2.72855 2.60722 2.62348 2.57175 2.74569 2.54321 2.49592 2.50417 2.57404 2.90710 2.90378 2.89734 2.85482 2.07118 2.05867 2.05395 2.06623 2.06383 2.64674 2.64397 2.06464 2.06685 2.06615 2.62726 2.62430 2.04363 2.63151 2.04365 2.62699 2.04673 2.03801 2.03979 2.63353 2.62747 2.62985 2.04694 2.63310 2.04710 2.63088 2.04584 2.62808 2.04595 1.84626 1.89022 2.09199 2.11915 1.91171 2.24870 1.79338 1.79692 1.84206 1.87302 1.96939 1.88268 1.92150 1.96879 1.77772 1.91235 1.89153 2.01774 1.92214 1.93317 1.95305 1.90552 1.88528 1.88252 1.92721 1.91002 1.82258 1.88938 1.91424 1.95298 1.96446 1.91656 2.16008 2.08406 2.03777 1.92987 1.91508 1.92919 1.88924 1.90267 1.89701 2.13015 2.01925 2.13378 2.13490 2.06608 2.08208 2.07703 2.10022 2.10590 2.07890 2.11552 2.08874 2.13310 2.04508 2.10383 1.92258 2.14215 2.21845 2.00014 2.12705 2.15598 2.11920 2.04863 2.11356 2.08470 2.09886 2.09962 2.08789 2.08725 2.10805 2.08088 2.09792 2.10435 2.07819 2.09935 2.10563 2.07999 2.08212 2.12108 -0.64174 -2.64634 1.45734 0.63513 2.78033 -1.39159 0.37189 2.36982 -1.75835 0.02447 -2.05880 2.13350 0.58658 -2.60683 0.86802 -2.33725 -3.06618 -0.00834 1.64454 -2.55598 -0.48041 -1.39566 0.68701 2.76258 0.00955 -3.13309 3.05935 -0.08329 0.00465 -3.13046 -0.00621 3.13649 0.00082 3.13581 -3.10217 1.08485 -1.00150 1.20370 -0.89246 -2.97881 -0.92231 -3.01847 1.17836 0.92222 -2.27540 2.97513 -0.22250 -1.20412 1.88145 -0.39529 1.64448 -2.47055 -2.46691 -0.42714 1.74102 1.60900 -2.63442 -0.46626 1.09912 -3.10135 -1.00944 3.09476 -1.10571 0.98620 -0.98674 1.09597 -3.09530 -0.04244 3.09330 -3.12937 0.00637 -3.08561 0.03897 0.00382 3.12840 3.11836 -0.01510 -0.01772 3.13200 -0.00234 3.13143 -3.12677 0.00700 3.10710 0.01903 -0.04265 -3.13072 -3.10001 -0.00932 0.04928 3.13997 3.08680 -0.05929 0.01124 -3.13485 -3.08128 0.05950 -0.00315 3.13764 -0.00954 3.13989 3.13655 0.00279 -0.00646 3.14155 3.13595 0.00077 3.14128 -0.00006 -0.00817 3.13367 -3.13322 0.00812 0.00193 -3.13991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001259 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.812143e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.769 1.7673 1.4099 1.4464 1.4269 1.4439 1.3797 1.3883 1.3609 1.453 1.3458 1.3208 1.3251 1.3621 1.5384 1.5366 1.5332 1.5107 1.096 1.0894 1.0869 1.0934 1.0921 1.4006 1.3991 1.0926 1.0937 1.0934 1.3903 1.3887 1.0814 1.3925 1.0815 1.3901 1.0831 1.0785 1.0794 1.3936 1.3904 1.3917 1.0832 1.3934 1.0833 1.3922 1.0826 1.3907 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 105.7835 108.3006 119.8628 121.4187 109.5326 128.8411 102.7533 102.956 105.5414 107.3156 112.8404 107.8697 110.0944 112.8014 101.8568 109.5691 108.377 115.607 110.131 110.762 111.9022 109.1788 108.0187 107.8601 110.4203 109.4355 104.4271 108.2529 109.6791 111.8993 112.5535 109.8093 123.764 119.4071 116.7556 110.5738 109.7264 110.5337 108.2455 109.015 108.6909 122.0481 115.6945 122.2566 122.321 118.3772 119.2947 119.005 120.3342 120.6591 119.1121 121.2106 119.6758 122.2167 117.1753 120.5409 110.156 122.7363 127.1077 114.5995 121.8708 123.5286 121.4228 117.3768 121.0976 119.4446 120.2562 120.2987 119.6276 119.5906 120.7819 119.2259 120.2017 120.5709 119.0714 120.284 120.6435 119.1746 119.2966 121.5288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -36.7746 -151.6294 83.4958 36.3859 159.296 -79.7381 21.3213 135.7936 -100.7349 1.3859 -117.9791 122.2236 33.6241 -149.3426 49.7104 -133.9373 -175.6806 -0.4783 94.2336 -146.4379 -27.5166 -79.958 39.3705 158.2918 0.5475 -179.5117 175.2897 -4.7696 0.2668 -179.3621 -0.3558 179.7067 0.0471 179.669 -177.7529 62.1447 -57.3932 68.9566 -51.1459 -170.6838 -52.8545 -172.957 67.5051 52.8383 -130.3775 170.462 -12.7538 -68.9917 107.7925 -22.6356 94.2349 -141.5404 -141.3304 -24.4599 99.7648 92.2028 -150.9267 -26.702 62.9774 -177.6914 -57.834 177.3194 -63.3494 56.508 -56.5339 62.7973 -177.3453 -2.4382 177.2256 -179.301 0.3628 -176.7858 2.2378 0.2205 179.2442 178.6695 -0.8636 -1.0143 179.4526 -0.1338 179.4176 -179.1488 0.4026 178.0266 1.0911 -2.4418 -179.3773 -177.621 -0.5353 2.8205 179.9063 176.861 -3.3963 0.644 -179.6133 -176.5451 3.4084 -0.1803 179.7733 -0.5464 179.9022 179.711 0.1596 -0.3701 179.9977 179.6769 0.0447 179.9818 -0.0036 -0.4684 179.5461 -179.5203 0.4651 0.1106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0540265999 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.318083 0.000000 2.956520 10.816786 0.000000 4.507931 11.144883 2.218613 0.000000 5.049560 5.856957 6.432608 6.291847 0.000000 4.234838 9.484479 3.640817 2.959783 5.959333 0.000000 4.109961 8.242238 4.432890 4.038276 5.307002 1.335013 0.000000 6.100600 9.512400 5.608490 4.289521 6.253120 2.168478 2.238728 0.000000 3.149971 10.155518 1.387481 1.400605 5.684362 2.456503 3.297895 4.279502 0.000000 3.949036 11.605258 1.422582 2.339731 6.721274 4.680827 5.535548 6.407051 2.253245 0.000000 3.463946 10.067073 2.366851 2.382741 6.326950 1.440119 2.418245 3.569834 1.532475 3.565002 0.000000 4.917918 11.940374 2.312117 1.421430 6.780302 4.339486 5.356268 5.678854 2.277612 1.536964 3.549489 0.000000 2.735845 8.872982 2.433152 2.403728 4.162531 2.845860 3.120872 4.293531 1.526824 3.012423 2.520301 3.096671 0.000000 4.871049 12.879322 2.397026 3.539240 8.135447 5.842280 6.774253 7.653528 3.538967 1.507727 4.574145 2.563834 4.467893 0.000000 1.732856 7.886522 3.011669 3.711712 3.649149 3.601766 3.440449 5.103351 2.570613 3.730711 3.239150 4.246250 1.393798 5.040062 0.000000 3.997866 8.803406 3.597444 2.732008 3.619658 3.270223 3.458576 4.002266 2.521796 3.824687 3.438610 3.421491 1.390891 5.331532 2.374288 0.000000 2.653865 6.746880 4.358841 4.825426 2.399136 4.512483 4.027593 5.594843 3.844516 4.906361 4.461406 5.326061 2.429433 6.235449 1.384062 2.759133 0.000000 4.494536 7.801437 4.792550 4.112648 2.355896 4.236795 4.026874 4.581239 3.812606 4.989795 4.603700 4.695701 2.430398 6.487271 2.763667 1.384314 2.404774 0.000000 3.954237 6.692039 5.091177 4.976657 1.364325 4.761879 4.269699 5.341251 4.321044 5.438098 5.012479 5.508556 2.798662 6.874603 2.389719 2.384848 1.387127 1.382728 0.000000 5.484597 10.157418 4.514785 3.174522 6.473402 1.335810 2.186154 1.311017 3.244995 5.310979 2.502044 4.586550 3.645978 6.467753 4.629963 3.618247 5.413004 4.552784 5.360229 0.000000 5.323868 8.292538 5.492239 4.644590 5.505625 2.062514 1.307354 1.348163 4.224568 6.453221 3.446103 6.014037 3.956016 7.746300 4.417617 3.852151 4.766313 4.220942 4.652483 2.074883 0.000000 5.381367 4.493901 7.223572 7.250881 1.365073 6.431821 5.537446 6.659017 6.485310 7.700704 6.886380 7.860819 5.004918 9.086799 4.259709 4.653708 2.934472 3.484115 2.362595 7.026629 5.706302 0.000000 5.182933 3.990901 7.169885 7.223856 2.419659 5.852293 4.766488 6.015704 6.353022 7.879267 6.440274 8.036872 5.007258 9.259799 4.242415 4.821620 3.128656 3.875356 2.867492 6.491915 4.900602 1.389625 0.000000 6.414222 3.988218 8.401230 8.522817 2.343621 7.813598 6.905883 8.016201 7.759032 8.797516 8.222134 9.027558 6.260500 10.135793 5.433280 5.905314 4.057210 4.676704 3.556174 8.410742 7.059264 1.387847 2.409646 0.000000 6.071184 2.701017 8.306504 8.478875 3.668521 6.845457 5.642647 6.932690 7.536953 9.106363 7.464872 9.333328 6.263638 10.441525 5.401918 6.171008 4.331949 5.258694 4.232381 7.508248 5.728598 2.399475 1.386133 2.776479 0.000000 7.157573 2.701168 9.393778 9.610688 3.619802 8.583134 7.537682 8.722894 8.757180 9.915102 9.049181 10.200555 7.306719 11.229911 6.384184 7.050538 5.048238 5.873843 4.727916 9.216651 7.655621 2.400782 2.781672 1.384928 2.408506 0.000000 6.995862 1.732286 9.341867 9.582730 4.124884 8.151858 6.985070 8.240288 8.650587 10.043852 8.706333 10.328297 7.298794 11.359204 6.360717 7.155074 5.150641 6.107000 4.989433 8.811874 7.072506 2.761629 2.397669 2.394265 1.385411 1.385966 0.000000 3.758807 11.116229 2.066401 2.983017 6.096031 5.173836 5.832659 6.820320 2.740487 1.096442 4.180449 2.174128 2.929740 2.142630 3.409366 3.645789 4.387957 4.590970 4.901817 5.855106 6.741606 7.119389 7.459339 8.114646 8.701055 9.272990 9.525215 0.000000 4.315050 11.106990 2.660400 2.549823 7.379266 2.076633 3.237309 3.964864 2.155914 3.741618 1.090290 3.615050 3.454938 4.473055 4.257772 4.296110 5.522059 5.546299 6.054808 2.746945 4.106787 7.968911 7.512110 9.307831 8.515517 10.136862 9.774103 4.572469 0.000000 2.838610 9.616421 2.589299 3.319217 6.373744 2.051785 2.513948 4.190679 2.169067 3.972255 1.087666 4.316778 2.859036 4.865333 3.094848 3.989733 4.304535 4.988077 5.105024 3.314794 3.747077 6.765193 6.218074 8.056438 7.119053 8.773775 8.349809 4.481372 1.762977 0.000000 5.816024 12.979829 2.984419 2.048495 7.844935 4.900297 6.051782 6.155689 3.083224 2.200520 4.088006 1.092527 4.115423 2.622337 5.278329 4.411297 6.399400 5.704187 6.576221 4.988292 6.654319 8.926929 9.066535 10.106416 10.353466 11.276734 11.379464 3.004462 3.861844 4.903182 0.000000 5.371012 11.876649 3.143389 2.083507 6.420036 4.912765 5.805942 5.983220 2.954524 2.191458 4.334478 1.092848 3.295981 3.237889 4.436260 3.241737 5.294625 4.342569 5.254475 5.043574 6.335128 7.611026 7.953727 8.706953 9.300756 9.953709 10.210034 2.334178 4.544865 5.109015 1.771800 0.000000 4.597983 12.756196 2.687390 4.334268 8.303588 6.294325 7.099060 8.242494 4.016192 2.157605 4.947581 3.506631 4.816534 1.090392 5.098968 5.838909 6.265691 6.899837 7.080177 7.086461 8.179582 9.160972 9.322419 10.144679 10.430257 11.176613 11.297063 2.484627 4.919983 5.004336 3.689623 4.141567 0.000000 5.735946 13.544797 3.339882 4.095249 8.547003 6.677482 7.626337 8.350512 4.334505 2.140126 5.495551 2.848832 5.124267 1.090415 5.747086 5.795769 6.834187 6.889270 7.347814 7.185003 8.522595 9.591698 9.893630 10.581353 11.121026 11.741036 11.977997 2.474550 5.396306 5.871555 2.750737 3.229603 1.758560 0.000000 5.372545 13.453820 2.670986 3.581595 8.834546 5.755898 6.812573 7.555827 3.716042 2.158671 4.463725 2.803180 4.919401 1.091118 5.606079 5.793043 6.889368 7.052537 7.524713 6.297792 7.757067 9.750545 9.803761 10.870636 10.964086 11.931452 11.964458 3.060922 4.105462 4.808494 2.514505 3.673320 1.772125 1.766059 0.000000 4.872782 9.693661 3.857114 2.348676 4.475237 3.332250 3.801514 3.761223 2.704547 3.904642 3.593537 3.076177 2.140467 5.358449 3.360694 1.080817 3.839785 2.121512 3.355649 3.303482 3.982890 5.549090 5.705339 6.788087 7.046417 7.947720 8.051700 3.905604 4.246059 4.377489 3.918179 2.810137 6.039487 5.730940 5.702394 0.000000 2.762715 6.108849 5.042781 5.795452 2.662467 5.322757 4.701260 6.445278 4.710003 5.639389 5.215373 6.241379 3.403891 6.852511 2.141287 3.841285 1.082258 3.388989 2.152689 6.313204 5.482454 2.781590 2.961819 3.673256 3.934825 4.501854 4.599758 5.061554 6.270924 4.865873 7.308673 6.242288 6.726335 7.470203 7.542578 4.921984 0.000000 5.576287 8.030965 5.705922 4.718936 2.587747 4.896705 4.691331 4.802035 4.665845 5.776468 5.429605 5.270366 3.406835 7.265980 3.845648 2.146621 3.386917 1.082031 2.144392 4.951047 4.605774 3.737151 4.242702 4.804016 5.585524 6.020601 6.342084 5.382490 6.307963 5.913637 6.205946 4.765033 7.762529 7.570247 7.814312 2.445281 4.286167 0.000000 6.073714 11.192951 4.566691 2.928411 7.219089 2.126617 3.212494 2.139438 3.405923 5.179987 2.835251 4.248098 4.099110 6.209464 5.252370 4.039631 6.140500 5.117466 6.065312 1.078460 3.132785 7.894027 7.460552 9.269522 8.527517 10.146688 9.809389 5.849126 2.723059 3.804438 4.432862 4.740659 6.944039 6.849360 5.921428 3.483377 7.090386 5.449782 0.000000 5.854096 7.550404 6.408057 5.641683 5.412323 3.102695 2.088411 2.139435 5.163814 7.372362 4.431980 6.977881 4.684507 8.700719 4.934526 4.477297 5.012819 4.536015 4.796162 3.116346 1.079059 5.394419 4.446479 6.677824 5.100572 7.127600 6.438534 7.566837 5.138159 4.593235 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2.373973 8.145448 7.335884 8.695826 7.698886 8.568195 8.320539 9.051831 6.186880 9.757170 5.286036 5.905832 3.897679 4.715937 3.517842 8.895479 7.726872 1.390400 2.424240 0.000000 6.120560 2.731408 8.543461 8.770528 3.686144 7.468653 6.323635 7.793838 7.819697 9.282836 7.916268 9.680619 6.472632 10.536712 5.505806 6.414609 4.348589 5.462915 4.319656 8.240752 6.585625 2.405330 1.391659 2.795969 0.000000 6.920841 2.731859 9.256523 9.630112 3.654189 8.998861 8.056831 9.516362 8.741644 9.709490 9.210603 10.255611 7.268391 10.861225 6.246171 7.103122 4.890843 5.959952 4.713931 9.798361 8.434125 2.406282 2.799080 1.393374 2.428428 0.000000 6.865069 1.767347 9.376808 9.737593 4.142994 8.683930 7.600150 9.102308 8.776833 10.013956 9.013632 10.520113 7.372892 11.201214 6.321507 7.301417 5.057566 6.251644 5.016204 9.491709 7.920629 2.756502 2.401435 2.399737 1.392200 1.390720 0.000000 4.000963 10.970354 2.071900 2.877267 5.960370 5.131622 5.836612 6.797267 2.674324 1.096018 4.136193 2.169955 2.848552 2.158099 3.453009 3.427346 4.385530 4.371139 4.776178 5.806348 6.750678 6.976392 7.527755 7.753767 8.731435 8.933607 9.354948 0.000000 4.282518 11.501461 2.614641 2.547640 7.501360 2.082753 3.278836 3.982758 2.140412 3.692054 1.089398 3.489995 3.476791 4.497432 4.268119 4.376189 5.570039 5.650025 6.144653 2.745600 4.147071 8.186383 7.956418 9.392102 8.994640 10.293807 10.097930 4.480698 0.000000 2.769642 9.927445 2.614227 3.340728 6.490111 2.066262 2.555556 4.224590 2.171345 4.011397 1.086903 4.313442 2.873266 4.931189 3.091829 4.057786 4.341810 5.079588 5.185074 3.333785 3.794670 6.950590 6.620399 8.107676 7.536988 8.879998 8.608555 4.482911 1.776552 0.000000 5.884664 13.166324 2.873065 2.066228 8.012406 4.752935 5.966732 6.071351 3.037477 2.190156 3.908067 1.093397 4.195776 2.664138 5.369793 4.537275 6.528432 5.855017 6.726802 4.854119 6.593298 9.105132 9.399370 10.127635 10.662782 11.316124 11.540804 3.047504 3.555300 4.728345 0.000000 5.743720 12.274784 3.211867 2.083181 6.763270 4.997662 5.976262 6.100571 3.079786 2.197267 4.387805 1.092135 3.587266 3.182052 4.792185 3.495496 5.678409 4.624970 5.601972 5.102004 6.515523 7.979678 8.469363 8.925782 9.799096 10.201253 10.575557 2.376446 4.461885 5.199165 1.788195 0.000000 4.691397 12.429679 2.701290 4.409766 8.082915 6.362187 7.187816 8.329947 4.042920 2.153132 5.011140 3.510428 4.752569 1.092560 5.048667 5.696307 6.146873 6.701007 6.892537 7.161500 8.278235 8.900797 9.339459 9.581540 10.386791 10.612944 10.967379 2.480589 4.976878 5.080635 3.715967 4.097175 0.000000 5.921577 13.375410 3.363207 4.168616 8.449542 6.727847 7.712692 8.421721 4.383604 2.143337 5.539241 2.856404 5.144502 1.093732 5.808567 5.728462 6.847431 6.784495 7.281898 7.235137 8.617026 9.470577 10.017349 10.189248 11.193764 11.354704 11.799764 2.508231 5.393560 5.930424 2.863844 3.128426 1.771495 0.000000 5.435558 13.386119 2.660441 3.757195 8.803022 5.845042 6.922436 7.681880 3.798644 2.153232 4.532824 2.816944 4.962947 1.093361 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3.393978 1.083082 2.143928 5.353534 5.046449 3.859732 4.429519 4.909841 5.806313 6.182168 6.540878 5.115621 6.442086 6.028036 6.379766 5.005582 7.534555 7.425723 7.805977 2.479170 4.288949 0.000000 6.116899 11.918207 4.580603 2.938616 7.542865 2.131680 3.237058 2.154886 3.452679 5.173942 2.850363 4.203147 4.243537 6.270004 5.374629 4.306560 6.332451 5.435439 6.343532 1.078467 3.160547 8.365557 8.085160 9.699447 9.223660 10.672286 10.442812 5.771792 2.706031 3.813115 4.266936 4.719502 7.009080 6.877797 6.027592 3.777591 7.257206 5.832688 0.000000 5.917379 8.653191 6.505457 5.640953 5.913990 3.136330 2.101221 2.155162 5.222260 7.464266 4.478536 7.062763 4.834179 8.816388 5.095462 4.744251 5.291095 4.937330 5.198784 3.144581 1.079411 6.134127 5.284089 7.500161 6.077000 8.082547 7.447831 7.590306 5.182393 4.645956 7.624355 7.433897 9.187121 9.574180 8.894803 4.944355 5.861353 5.280155 4.174236 0.000000 4.981944 4.883324 6.905268 6.811484 2.675515 5.485073 4.392675 5.724896 5.983165 7.644292 6.068454 7.832036 4.666652 9.007290 3.988380 4.492346 3.024297 3.664293 2.801403 6.160133 4.591836 2.153291 1.083194 3.403416 2.151988 3.882240 3.387730 7.200812 7.140583 5.872679 8.781134 7.957750 9.030620 9.664980 9.533052 5.347785 3.011027 4.068327 7.124128 4.201525 0.000000 6.555164 4.890316 8.350844 8.603369 2.580943 8.622553 7.945129 9.234100 7.903109 8.506707 8.699250 9.012444 6.390767 9.640678 5.571435 6.034426 4.220936 4.827511 3.741871 9.345839 8.365011 2.143413 3.399443 1.083280 3.879112 2.158688 3.389526 7.602906 9.741910 8.551355 10.102908 8.785676 9.459223 9.967610 10.522900 6.916881 3.843700 4.938908 10.069526 8.228488 4.288499 0.000000 6.428557 2.870161 8.905288 9.117408 4.570968 7.482633 6.238451 7.699268 8.135050 9.768772 8.027159 10.129119 6.897829 11.021849 5.958511 6.917466 4.960088 6.086499 5.033733 8.238464 6.428534 3.389787 2.150480 3.878564 1.082611 3.407812 2.154858 9.315792 9.077368 7.592999 11.060831 10.328262 10.883006 11.745398 11.535756 7.810835 4.447334 6.456435 9.268737 5.806522 2.482742 4.961719 0.000000 7.729544 2.872839 10.084997 10.539544 4.524379 10.028561 9.111772 10.585964 9.651948 10.473908 10.180088 11.082994 8.179155 11.562190 7.132014 8.018835 5.782787 6.861534 5.623636 10.844190 9.511817 3.390332 3.881739 2.152942 3.408598 1.082669 2.154335 9.645637 11.256506 9.830380 12.153085 10.993508 11.258339 12.011892 12.383883 8.971616 5.063193 7.046739 11.700855 9.164988 4.964903 2.493744 4.300627 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2999171 0.0818976 0.0746932 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= 721 721 721 721 721 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2750.6658748693 44 44 44 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 -0.0525815595 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 739 A 712 A 712 1142 739 105 105 2756.1260338185 44 44 44 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 -0.0530833388 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 739 A 712 A 712 1142 739 105 105 2755.3394328778 44 44 44 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 -0.0529806244 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 739 A 712 A 712 1142 739 105 105 2751.6095425394 44 44 44 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 -0.0527762520 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 739 A 712 A 712 1142 739 105 105 2751.3942222270 44 44 44 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 -0.0527257607 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 739 A 712 A 712 1142 739 105 105 2751.9176340328 44 44 44 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 -0.0527515907 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 739 A 712 A 712 1142 739 105 105 2751.2216560367 44 44 44 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 -0.0526875350 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 739 A 712 A 712 1142 739 105 105 2748.6961194185 44 44 44 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 -0.0525303912 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 739 A 712 A 712 1142 739 105 105 2746.9483831329 44 44 44 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 -0.0524355283 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 739 A 712 A 712 1142 739 105 105 2742.4715441850 44 44 44 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 -0.0522076820 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 739 A 712 A 712 1142 739 105 105 2743.6493578457 44 44 44 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 -0.0522660720 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 739 A 712 A 712 1142 739 105 105 2742.9522205795 44 44 44 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 -0.0522219036 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 739 A 712 A 712 1142 739 105 105 2739.9064105706 44 44 44 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 -0.0520805793 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 739 A 712 A 712 1142 739 105 105 2744.2186199790 44 44 44 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 -0.0522627771 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 739 A 712 A 712 1142 739 105 105 2743.9798265524 44 44 44 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 -0.0522503422 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 739 A 712 A 712 1142 739 105 105 2744.1568890766 44 44 44 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 -0.0522583796 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 739 A 712 A 712 1142 739 105 105 2743.2171049975 44 44 44 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 -0.0522064671 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 739 A 712 A 712 1142 739 105 105 2743.6901787873 44 44 44 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 -0.0522323910 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 739 A 712 A 712 1142 739 105 105 2743.6724271627 44 44 44 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 -0.0522280963 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 739 A 712 A 712 1142 739 105 105 2743.8666858527 44 44 44 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 -0.0522370991 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 739 A 712 A 712 1142 739 105 105 2743.9592035060 44 44 44 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 -0.0522461197 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 739 A 712 A 712 1142 739 105 105 2744.1856517576 44 44 44 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 -0.0522588502 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 739 A 712 A 712 1142 739 105 105 2744.6166278811 44 44 44 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 -0.0522850725 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 739 A 712 A 712 1142 739 105 105 2744.8308633589 44 44 44 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 -0.0522935187 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 739 A 712 A 712 1142 739 105 105 2744.9797065185 44 44 44 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 -0.0523003817 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 739 A 712 A 712 1142 739 105 105 2744.9255921432 44 44 44 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 -0.0522956542 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 739 A 712 A 712 1142 739 105 105 2744.9268543274 44 44 44 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 -0.0522946687 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 739 A 712 A 712 1142 739 105 105 2744.9517902404 44 44 44 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 -0.0522950276 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= 712 RedAO= T EigKep= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.90D-07 NBFU= 709 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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37984298313 -2044.62968786327 -0.249844880141 -2044.93384059848 -0.304152735212 -2044.95464561018 -0.020805011692 -2044.96834415996 -0.013698549787 -2044.96884924345 -0.000505083488 -2044.96892273241 -0.000073488955 -2044.96892625093 -0.000003518527 -2044.96892657002 -0.000000319088 -2044.96892663119 -0.000000061174 -2044.96892663514 -0.000000003942 -2044.96892663584 -0.000000000707 -2044.96892663601 -0.000000000171 -2044.96892663581 0.000000000199 -2044.96892663594 -0.000000000122 -2044.96892664 15 2.039030018520e+03 -1.038896418862e+04 3.514975466723e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. -2.12609593e+00 -1.45757928e+00 7.90457302e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 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 1 1 1 1 0.001465640 -0.002657270 -0.015921050 -0.012819270 -0.006460270 -0.006107611 0.004459292 -0.003489906 -0.014604036 0.004043360 -0.008161798 0.013589676 -0.001240025 0.009666709 0.008101882 0.012450682 0.002529364 -0.003384210 -0.013022258 0.001382506 -0.013517008 -0.003825091 -0.005130355 0.013582326 -0.010668983 -0.006511759 -0.000643922 0.005471694 0.010879176 0.001107608 0.005426978 -0.002570819 -0.007010887 0.007362526 0.009990271 0.003533369 -0.000288098 0.001705699 0.000845351 0.003064745 0.001635458 -0.002322372 -0.002039817 0.001758630 0.005702480 0.002048476 0.000177246 0.005488047 -0.002775254 0.001942410 -0.003650672 0.000448175 0.001048051 0.004591677 0.006481355 -0.002871521 -0.001321795 0.015704021 0.000863213 0.005640035 -0.016754063 -0.007144046 0.004706232 -0.006475854 -0.002739946 -0.004057483 0.003662312 -0.004240222 0.001006296 -0.001045188 0.004447042 0.001392573 0.000882054 -0.004776669 -0.000918288 -0.003819440 0.003797587 -0.000486436 0.006450963 0.003220955 0.003193180 -0.001568634 -0.001205987 -0.000026990 0.000674768 0.002054922 0.001261696 -0.000572962 0.001723042 -0.000056102 0.000102418 -0.001365372 -0.000591022 -0.001885510 -0.000229938 0.000665901 -0.001518632 -0.000246391 -0.001677941 0.000608040 0.002023184 0.001553812 0.000138050 -0.002185653 0.000577655 0.001841419 -0.000757075 -0.000712215 -0.000850640 -0.000241540 0.000847784 -0.001563256 0.000348648 0.000218620 0.000325588 0.000760133 -0.000673731 -0.000593183 0.000077834 -0.000065640 0.000756763 0.001262788 0.000389009 0.001418624 0.000757557 0.000470836 -0.000680933 -0.001126436 -0.000342619 -0.001280849 0.000060549 -0.000374013 0.016754063 0.005229842 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97465947748 -2044.97466178668 -0.000002309200 -2044.97466176974 0.000000016941 -2044.97466182009 -0.000000050352 -2044.97466182049 -0.000000000405 -2044.97466182077 -0.000000000279 -2044.97466182089 -0.000000000113 -2044.97466182106 -0.000000000174 -2044.97466182 8 2.038184546883e+03 -1.029836877898e+04 3.470314107804e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT359308.800S Tue Jul 20 07:05:23 2021 -1.77913171e+00 -1.83500185e+00 8.30018337e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9746618 7.006E-9 2.763E-6 11.2063023,0.1242951,-11.3305974,5.7859194,-1.7098739,6.3213159 C01 [X(C19H17Cl2N3O3)] 1.8945691 1.9024809 0.1124567 -0.000002858 0.000000198 0.000007682 0.000002414 -0.000000000 0.000003526 -0.000003353 0.000002627 -0.000006538 0.000003390 -0.000000252 0.000002029 -0.000001435 0.000003207 -0.000000442 -0.000004539 -0.000000297 0.000005678 0.000000707 0.000000244 0.000002602 0.000000386 0.000002667 0.000000356 -0.000002183 -0.000009436 -0.000000678 0.000004120 0.000003945 -0.000003444 0.000006052 0.000005475 -0.000000947 0.000002362 0.000005868 0.000004719 -0.000003223 0.000002612 0.000006067 -0.000003165 -0.000002437 0.000000351 0.000003026 -0.000004150 -0.000012216 0.000005448 -0.000001761 -0.000004506 0.000000162 0.000001298 0.000000537 -0.000002615 0.000002567 -0.000000883 0.000001822 -0.000003907 0.000002812 0.000002192 0.000000710 -0.000001824 0.000000047 0.000000320 -0.000000810 0.000000370 0.000001643 0.000000248 -0.000001664 -0.000002490 0.000000725 -0.000000963 -0.000001025 0.000000359 0.000003525 -0.000000417 0.000003242 0.000000486 -0.000001443 0.000000744 -0.000005771 -0.000001442 -0.000002010 -0.000000829 -0.000000925 -0.000000348 -0.000000031 -0.000001372 0.000001280 -0.000000341 -0.000001311 0.000000120 -0.000000680 -0.000001058 -0.000004271 -0.000001403 -0.000001267 -0.000002202 -0.000000549 -0.000000598 -0.000001933 -0.000000561 0.000000216 -0.000002099 0.000000120 0.000000236 -0.000002096 -0.000000864 0.000001599 -0.000000055 -0.000000812 -0.000000105 -0.000000259 0.000000388 0.000000273 -0.000000113 0.000001244 0.000001110 -0.000000619 0.000000321 0.000000628 0.000001440 -0.000000225 0.000000374 0.000001237 0.000000375 -0.000000293 0.000000236 -0.000001055 -0.000001092 0.000001230 0.000000163 -0.000000740 0.000001073 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ11 PAULAPLA Optimization difenoconazole_RS CONF7 octanol EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RS CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CONF7/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.769 1.7673 1.4099 1.4464 1.4269 1.4439 1.3797 1.3883 1.3609 1.453 1.3458 1.3208 1.3251 1.3621 1.5384 1.5366 1.5332 1.5107 1.096 1.0894 1.0869 1.0934 1.0921 1.4006 1.3991 1.0926 1.0937 1.0934 1.3903 1.3887 1.0814 1.3925 1.0815 1.3901 1.0831 1.0785 1.0794 1.3936 1.3904 1.3917 1.0832 1.3934 1.0833 1.3922 1.0826 1.3907 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -36.7746 -151.6294 83.4958 36.3859 159.296 -79.7381 21.3213 135.7936 -100.7349 1.3859 -117.9791 122.2236 33.6241 -149.3426 49.7104 -133.9373 -175.6806 -0.4783 94.2336 -146.4379 -27.5166 -79.958 39.3705 158.2918 0.5475 -179.5117 175.2897 -4.7696 0.2668 -179.3621 -0.3558 179.7067 0.0471 179.669 -177.7529 62.1447 -57.3932 68.9566 -51.1459 -170.6838 -52.8545 -172.957 67.5051 52.8383 -130.3775 170.462 -12.7538 -68.9917 107.7925 -22.6356 94.2349 -141.5404 -141.3304 -24.4599 99.7648 92.2028 -150.9267 -26.702 62.9774 -177.6914 -57.834 177.3194 -63.3494 56.508 -56.5339 62.7973 -177.3453 -2.4382 177.2256 -179.301 0.3628 -176.7858 2.2378 0.2205 179.2442 178.6695 -0.8636 -1.0143 179.4526 -0.1338 179.4176 -179.1488 0.4026 178.0266 1.0911 -2.4418 -179.3773 -177.621 -0.5353 2.8205 179.9063 176.861 -3.3963 0.644 -179.6133 -176.5451 3.4084 -0.1803 179.7733 -0.5464 179.9022 179.711 0.1596 -0.3701 179.9977 179.6769 0.0447 179.9818 -0.0036 -0.4684 179.5461 -179.5203 0.4651 0.1106 -179.904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00122 0.00276 0.00290 0.00510 0.00779 0.00815 0.01032 0.01153 0.01503 0.01660 0.01740 0.01764 0.01802 0.01832 0.02099 0.02130 0.02330 0.02346 0.02456 0.02511 0.02646 0.02718 0.02751 0.02918 0.02983 0.03088 0.03604 0.03639 0.03671 0.04241 0.04303 0.04452 0.04592 0.04852 0.04886 0.05320 0.05782 0.05860 0.07123 0.07319 0.08078 0.08541 0.09325 0.10076 0.10825 0.10837 0.10876 0.11037 0.11285 0.11635 0.11670 0.11712 0.11726 0.12143 0.12155 0.12361 0.12474 0.14435 0.14880 0.15159 0.15380 0.16162 0.17422 0.17465 0.17555 0.18164 0.19308 0.19566 0.19725 0.21146 0.21240 0.21343 0.22187 0.22511 0.23228 0.23595 0.24068 0.24636 0.24821 0.25084 0.25459 0.27770 0.28216 0.28661 0.29605 0.30874 0.31073 0.31605 0.32780 0.32986 0.33449 0.33507 0.33597 0.33621 0.34291 0.34495 0.34719 0.35265 0.35862 0.35936 0.36040 0.36141 0.36213 0.36235 0.36434 0.36528 0.36905 0.37297 0.37843 0.38409 0.40348 0.40881 0.41577 0.43160 0.44432 0.45212 0.45933 0.46557 0.46756 0.48580 0.49858 0.50952 0.51964 0.53279 0.55602 Angle between quadratic step and forces= 74.22 degrees. 1 2 0.00033896 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34293 3.33980 2.66424 2.73323 2.69654 2.72856 2.60722 2.62346 2.57174 2.74569 2.54321 2.49592 2.50416 2.57403 2.90711 2.90377 2.89735 2.85483 2.07117 2.05866 2.05395 2.06622 2.06384 2.64674 2.64397 2.06464 2.06685 2.06615 2.62725 2.62429 2.04363 2.63151 2.04365 2.62699 2.04673 2.03801 2.03979 2.63353 2.62747 2.62985 2.04694 2.63309 2.04710 2.63088 2.04584 2.62808 2.04595 1.84627 1.89020 2.09200 2.11916 1.91170 2.24870 1.79338 1.79692 1.84204 1.87301 1.96944 1.88268 1.92151 1.96876 1.77774 1.91234 1.89154 2.01772 1.92215 1.93316 1.95306 1.90553 1.88528 1.88251 1.92720 1.91001 1.82260 1.88937 1.91426 1.95301 1.96443 1.91653 2.16009 2.08405 2.03777 1.92988 1.91509 1.92918 1.88924 1.90267 1.89701 2.13014 2.01925 2.13378 2.13490 2.06607 2.08208 2.07703 2.10023 2.10590 2.07890 2.11552 2.08874 2.13308 2.04509 2.10384 1.92258 2.14215 2.21845 2.00014 2.12705 2.15598 2.11923 2.04861 2.11355 2.08470 2.09887 2.09961 2.08789 2.08725 2.10804 2.08089 2.09791 2.10436 2.07819 2.09935 2.10563 2.07999 2.08212 2.12108 -0.64184 -2.64643 1.45728 0.63505 2.78024 -1.39169 0.37213 2.37004 -1.75816 0.02419 -2.05912 2.13320 0.58685 -2.60652 0.86761 -2.33765 -3.06621 -0.00835 1.64469 -2.55582 -0.48025 -1.39553 0.68714 2.76271 0.00956 -3.13307 3.05938 -0.08324 0.00466 -3.13046 -0.00621 3.13647 0.00082 3.13582 -3.10237 1.08463 -1.00170 1.20352 -0.89266 -2.97899 -0.92249 -3.01867 1.17819 0.92220 -2.27552 2.97512 -0.22260 -1.20413 1.88133 -0.39507 1.64471 -2.47035 -2.46668 -0.42691 1.74122 1.60924 -2.63417 -0.46604 1.09916 -3.10130 -1.00939 3.09481 -1.10565 0.98625 -0.98670 1.09602 -3.09526 -0.04255 3.09317 -3.12939 0.00633 -3.08549 0.03906 0.00385 3.12840 3.11837 -0.01507 -0.01770 3.13204 -0.00234 3.13143 -3.12674 0.00703 3.10715 0.01904 -0.04262 -3.13072 -3.10007 -0.00934 0.04923 3.13996 3.08681 -0.05928 0.01124 -3.13484 -3.08129 0.05949 -0.00315 3.13764 -0.00954 3.13989 3.13655 0.00279 -0.00646 3.14155 3.13595 0.00078 3.14128 -0.00006 -0.00818 3.13367 -3.13322 0.00812 0.00193 -3.13992 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0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00007 0.00003 0.00005 0.00006 0.00007 -0.00015 -0.00013 -0.00009 0.00018 0.00022 0.00019 -0.00019 -0.00022 0.00034 0.00033 0.00000 0.00001 -0.00016 -0.00016 -0.00017 -0.00017 -0.00017 -0.00018 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00018 0.00020 0.00018 0.00017 0.00019 0.00016 0.00015 0.00018 0.00015 0.00007 0.00019 0.00005 0.00016 0.00005 0.00017 -0.00014 -0.00016 -0.00012 -0.00015 -0.00016 -0.00013 -0.00016 -0.00018 -0.00014 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00013 0.00015 0.00003 0.00004 -0.00013 -0.00011 -0.00003 -0.00000 -0.00000 -0.00002 -0.00002 -0.00003 -0.00000 0.00001 -0.00003 -0.00002 -0.00006 -0.00002 -0.00004 -0.00000 0.00006 0.00003 0.00005 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 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0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00007 0.00003 0.00005 0.00006 0.00007 -0.00015 -0.00013 -0.00009 0.00018 0.00022 0.00019 -0.00019 -0.00022 0.00034 0.00033 0.00000 0.00001 -0.00016 -0.00016 -0.00017 -0.00017 -0.00017 -0.00018 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00018 0.00020 0.00018 0.00017 0.00019 0.00016 0.00015 0.00018 0.00015 0.00007 0.00019 0.00005 0.00016 0.00005 0.00017 -0.00014 -0.00016 -0.00012 -0.00015 -0.00016 -0.00013 -0.00016 -0.00018 -0.00014 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00013 0.00015 0.00003 0.00004 -0.00013 -0.00011 -0.00003 -0.00000 -0.00000 -0.00002 -0.00002 -0.00003 -0.00000 0.00001 -0.00003 -0.00002 -0.00006 -0.00002 -0.00004 -0.00000 0.00006 0.00003 0.00005 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 3.34288 3.33978 2.66426 2.73324 2.69656 2.72856 2.60722 2.62347 2.57173 2.74570 2.54320 2.49592 2.50417 2.57403 2.90709 2.90378 2.89735 2.85481 2.07117 2.05866 2.05395 2.06622 2.06383 2.64675 2.64396 2.06464 2.06685 2.06615 2.62726 2.62430 2.04363 2.63151 2.04365 2.62699 2.04673 2.03801 2.03979 2.63353 2.62747 2.62985 2.04694 2.63310 2.04710 2.63089 2.04584 2.62808 2.04595 1.84626 1.89021 2.09199 2.11916 1.91171 2.24869 1.79338 1.79692 1.84205 1.87303 1.96938 1.88266 1.92151 1.96880 1.77773 1.91234 1.89153 2.01773 1.92214 1.93317 1.95304 1.90551 1.88528 1.88253 1.92722 1.91001 1.82259 1.88937 1.91424 1.95298 1.96445 1.91657 2.16007 2.08407 2.03778 1.92988 1.91508 1.92919 1.88924 1.90267 1.89701 2.13015 2.01925 2.13377 2.13490 2.06608 2.08207 2.07704 2.10022 2.10590 2.07890 2.11552 2.08874 2.13309 2.04509 2.10383 1.92258 2.14215 2.21846 2.00014 2.12705 2.15598 2.11921 2.04863 2.11355 2.08470 2.09886 2.09962 2.08789 2.08724 2.10805 2.08089 2.09793 2.10435 2.07819 2.09935 2.10563 2.07999 2.08212 2.12107 -0.64177 -2.64636 1.45731 0.63511 2.78030 -1.39162 0.37197 2.36991 -1.75824 0.02437 -2.05890 2.13339 0.58666 -2.60674 0.86795 -2.33731 -3.06620 -0.00834 1.64453 -2.55599 -0.48042 -1.39570 0.68697 2.76254 0.00955 -3.13308 3.05938 -0.08325 0.00466 -3.13046 -0.00620 3.13649 0.00081 3.13581 -3.10219 1.08483 -1.00152 1.20368 -0.89247 -2.97883 -0.92233 -3.01849 1.17834 0.92228 -2.27533 2.97517 -0.22244 -1.20408 1.88150 -0.39521 1.64455 -2.47047 -2.46683 -0.42707 1.74110 1.60908 -2.63434 -0.46618 1.09914 -3.10133 -1.00942 3.09478 -1.10569 0.98622 -0.98673 1.09599 -3.09529 -0.04242 3.09332 -3.12937 0.00637 -3.08563 0.03895 0.00382 3.12840 3.11837 -0.01509 -0.01772 3.13201 -0.00234 3.13144 -3.12677 0.00701 3.10710 0.01902 -0.04266 -3.13073 -3.10001 -0.00931 0.04928 3.13997 3.08681 -0.05928 0.01125 -3.13484 -3.08130 0.05949 -0.00315 3.13764 -0.00954 3.13989 3.13655 0.00279 -0.00646 3.14155 3.13595 0.00077 3.14128 -0.00006 -0.00818 3.13367 -3.13322 0.00812 0.00193 -3.13991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001309 0.000339 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.510554e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.769 1.7673 1.4099 1.4464 1.4269 1.4439 1.3797 1.3883 1.3609 1.453 1.3458 1.3208 1.3251 1.3621 1.5384 1.5366 1.5332 1.5107 1.096 1.0894 1.0869 1.0934 1.0921 1.4006 1.3991 1.0926 1.0937 1.0934 1.3903 1.3887 1.0814 1.3925 1.0815 1.3901 1.0831 1.0785 1.0794 1.3936 1.3904 1.3917 1.0832 1.3934 1.0833 1.3922 1.0826 1.3907 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 105.7835 108.3006 119.8628 121.4187 109.5326 128.8411 102.7533 102.956 105.5414 107.3156 112.8404 107.8697 110.0944 112.8014 101.8568 109.5691 108.377 115.607 110.131 110.762 111.9022 109.1788 108.0187 107.8601 110.4203 109.4355 104.4271 108.2529 109.6791 111.8993 112.5535 109.8093 123.764 119.4071 116.7556 110.5738 109.7264 110.5337 108.2455 109.015 108.6909 122.0481 115.6945 122.2566 122.321 118.3772 119.2947 119.005 120.3342 120.6591 119.1121 121.2106 119.6758 122.2167 117.1753 120.5409 110.156 122.7363 127.1077 114.5995 121.8708 123.5286 121.4228 117.3768 121.0976 119.4446 120.2562 120.2987 119.6276 119.5906 120.7819 119.2259 120.2017 120.5709 119.0714 120.284 120.6435 119.1746 119.2966 121.5288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -36.7746 -151.6294 83.4958 36.3859 159.296 -79.7381 21.3213 135.7936 -100.7349 1.3859 -117.9791 122.2236 33.6241 -149.3426 49.7104 -133.9373 -175.6806 -0.4783 94.2336 -146.4379 -27.5166 -79.958 39.3705 158.2918 0.5475 -179.5117 175.2897 -4.7696 0.2668 -179.3621 -0.3558 179.7067 0.0471 179.669 -177.7529 62.1447 -57.3932 68.9566 -51.1459 -170.6838 -52.8545 -172.957 67.5051 52.8383 -130.3775 170.462 -12.7538 -68.9917 107.7925 -22.6356 94.2349 -141.5404 -141.3304 -24.4599 99.7648 92.2028 -150.9267 -26.702 62.9774 -177.6914 -57.834 177.3194 -63.3494 56.508 -56.5339 62.7973 -177.3453 -2.4382 177.2256 -179.301 0.3628 -176.7858 2.2378 0.2205 179.2442 178.6695 -0.8636 -1.0143 179.4526 -0.1338 179.4176 -179.1488 0.4026 178.0266 1.0911 -2.4418 -179.3773 -177.621 -0.5353 2.8205 179.9063 176.861 -3.3963 0.644 -179.6133 -176.5451 3.4084 -0.1803 179.7733 -0.5464 179.9022 179.711 0.1596 -0.3701 179.9977 179.6769 0.0447 179.9818 -0.0036 -0.4684 179.5461 -179.5203 0.4651 0.1106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.9517902404 44 44 44 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 -0.0522950276 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.175601 0.000000 3.080185 10.880891 0.000000 4.599867 11.354927 2.258744 0.000000 5.106103 5.910174 6.457709 6.317948 0.000000 4.244132 10.090299 3.674917 2.947615 6.221091 0.000000 4.123846 8.927321 4.508731 4.035806 5.609895 1.360907 0.000000 6.166158 10.473289 5.674216 4.290131 6.708666 2.190033 2.257796 0.000000 3.201538 10.325866 1.409854 1.426949 5.725715 2.478960 3.334337 4.340419 0.000000 4.154800 11.600693 1.446363 2.353442 6.707061 4.707208 5.607406 6.459009 2.277930 0.000000 3.443653 10.433538 2.375997 2.397912 6.463542 1.452957 2.454523 3.605320 1.538376 3.578284 0.000000 5.121722 12.165873 2.313869 1.443890 6.943098 4.337833 5.412074 5.714856 2.326998 1.533214 3.526238 0.000000 2.778575 8.983174 2.455748 2.429817 4.191446 2.945829 3.220801 4.467992 1.536610 3.042162 2.561241 3.240127 0.000000 5.010571 12.733712 2.416182 3.642468 8.043785 5.912234 6.873805 7.748745 3.596660 1.510709 4.633632 2.575874 4.480018 0.000000 1.769003 7.866443 3.067384 3.754824 3.678336 3.686499 3.536210 5.268843 2.591345 3.822918 3.264667 4.423300 1.400594 5.074121 0.000000 4.046132 8.999174 3.592120 2.731355 3.636226 3.463059 3.646925 4.322447 2.535747 3.773424 3.536144 3.538259 1.399131 5.278048 2.384033 0.000000 2.682335 6.675085 4.402482 4.865179 2.427179 4.661401 4.199658 5.860581 3.872223 4.968019 4.525328 5.512271 2.443985 6.224032 1.390282 2.773462 0.000000 4.539901 7.992443 4.788924 4.115123 2.363880 4.476517 4.284914 5.004381 3.833224 4.933429 4.722707 4.823614 2.442088 6.398126 2.773229 1.388717 2.416412 0.000000 3.991129 6.752423 5.108621 4.998467 1.379679 4.981308 4.520054 5.726357 4.348024 5.432174 5.118095 5.670819 2.813298 6.805834 2.397820 2.395726 1.392536 1.390144 0.000000 5.530983 10.925257 4.553743 3.174830 6.828531 1.345808 2.210878 1.325147 3.294857 5.335047 2.524875 4.582630 3.799516 6.544234 4.764196 3.899800 5.625065 4.895764 5.665661 0.000000 5.379365 9.225799 5.580293 4.647879 5.944228 2.095266 1.320786 1.362117 4.283770 6.533844 3.491404 6.083320 4.109558 7.857509 4.570628 4.127771 5.020520 4.604286 5.019049 2.102558 0.000000 5.359819 4.523836 7.262129 7.347967 1.388278 6.826704 5.994836 7.308155 6.576055 7.689940 7.108150 8.050451 5.066798 8.976340 4.261283 4.751192 2.896570 3.586368 2.395466 7.538859 6.343798 0.000000 5.312194 4.025959 7.434818 7.505872 2.426266 6.423663 5.384269 6.773757 6.642657 8.089834 6.870083 8.402078 5.237982 9.403161 4.397201 5.063407 3.201654 4.074719 2.975859 7.150924 5.658807 1.393604 0.000000 6.207222 4.026496 8.235700 8.487712 2.373973 8.145448 7.335884 8.695826 7.698886 8.568195 8.320539 9.051831 6.186880 9.757170 5.286036 5.905832 3.897679 4.715937 3.517842 8.895479 7.726872 1.390400 2.424240 0.000000 6.120560 2.731408 8.543461 8.770528 3.686144 7.468653 6.323635 7.793838 7.819697 9.282836 7.916268 9.680619 6.472632 10.536712 5.505806 6.414609 4.348589 5.462915 4.319656 8.240752 6.585625 2.405330 1.391659 2.795969 0.000000 6.920841 2.731859 9.256523 9.630112 3.654189 8.998861 8.056831 9.516362 8.741644 9.709490 9.210603 10.255611 7.268391 10.861225 6.246171 7.103122 4.890843 5.959952 4.713931 9.798361 8.434125 2.406282 2.799080 1.393374 2.428428 0.000000 6.865069 1.767347 9.376808 9.737593 4.142994 8.683930 7.600150 9.102308 8.776833 10.013956 9.013632 10.520113 7.372892 11.201214 6.321507 7.301417 5.057566 6.251644 5.016204 9.491709 7.920629 2.756502 2.401435 2.399737 1.392200 1.390720 0.000000 4.000963 10.970354 2.071900 2.877267 5.960370 5.131622 5.836612 6.797267 2.674324 1.096018 4.136193 2.169955 2.848552 2.158099 3.453009 3.427346 4.385530 4.371139 4.776178 5.806348 6.750678 6.976392 7.527755 7.753767 8.731435 8.933607 9.354948 0.000000 4.282518 11.501461 2.614641 2.547640 7.501360 2.082753 3.278836 3.982758 2.140412 3.692054 1.089398 3.489995 3.476791 4.497432 4.268119 4.376189 5.570039 5.650025 6.144653 2.745600 4.147071 8.186383 7.956418 9.392102 8.994640 10.293807 10.097930 4.480698 0.000000 2.769642 9.927445 2.614227 3.340728 6.490111 2.066262 2.555556 4.224590 2.171345 4.011397 1.086903 4.313442 2.873266 4.931189 3.091829 4.057786 4.341810 5.079588 5.185074 3.333785 3.794670 6.950590 6.620399 8.107676 7.536988 8.879998 8.608555 4.482911 1.776552 0.000000 5.884664 13.166324 2.873065 2.066228 8.012406 4.752935 5.966732 6.071351 3.037477 2.190156 3.908067 1.093397 4.195776 2.664138 5.369793 4.537275 6.528432 5.855017 6.726802 4.854119 6.593298 9.105132 9.399370 10.127635 10.662782 11.316124 11.540804 3.047504 3.555300 4.728345 0.000000 5.743720 12.274784 3.211867 2.083181 6.763270 4.997662 5.976262 6.100571 3.079786 2.197267 4.387805 1.092135 3.587266 3.182052 4.792185 3.495496 5.678409 4.624970 5.601972 5.102004 6.515523 7.979678 8.469363 8.925782 9.799096 10.201253 10.575557 2.376446 4.461885 5.199165 1.788195 0.000000 4.691397 12.429679 2.701290 4.409766 8.082915 6.362187 7.187816 8.329947 4.042920 2.153132 5.011140 3.510428 4.752569 1.092560 5.048667 5.696307 6.146873 6.701007 6.892537 7.161500 8.278235 8.900797 9.339459 9.581540 10.386791 10.612944 10.967379 2.480589 4.976878 5.080635 3.715967 4.097175 0.000000 5.921577 13.375410 3.363207 4.168616 8.449542 6.727847 7.712692 8.421721 4.383604 2.143337 5.539241 2.856404 5.144502 1.093732 5.808567 5.728462 6.847431 6.784495 7.281898 7.235137 8.617026 9.470577 10.017349 10.189248 11.193764 11.354704 11.799764 2.508231 5.393560 5.930424 2.863844 3.128426 1.771495 0.000000 5.435558 13.386119 2.660441 3.757195 8.803022 5.845042 6.922436 7.681880 3.798644 2.153232 4.532824 2.816944 4.962947 1.093361 5.633848 5.818417 6.888872 7.045701 7.508137 6.407450 7.886568 9.708131 10.016396 10.567020 11.133924 11.639429 11.882726 3.066915 4.147488 4.857122 2.512011 3.610666 1.779758 1.777114 0.000000 4.911984 9.964736 3.817989 2.306683 4.498949 3.510776 3.965155 4.083278 2.695911 3.793221 3.680841 3.124382 2.136665 5.278196 3.364415 1.081441 3.854871 2.137225 3.374189 3.594402 4.236567 5.679061 5.980098 6.834759 7.343633 8.058949 8.261138 3.613176 4.321781 4.437049 4.025825 2.936934 5.883767 5.620378 5.726090 0.000000 2.783073 5.882351 5.100335 5.841479 2.690364 5.448615 4.848592 6.682224 4.739673 5.731518 5.265370 6.439149 3.418894 6.859281 2.149677 3.854885 1.081453 3.398687 2.155125 6.497881 5.708930 2.659794 2.911116 3.425215 3.804476 4.219180 4.359110 5.124110 6.307054 4.890177 7.437135 6.646144 6.627590 7.512432 7.538023 4.936303 0.000000 5.622431 8.286350 5.696997 4.720926 2.573020 5.171508 4.980212 5.305977 4.693834 5.692308 5.573023 5.383965 3.424284 7.152635 3.856264 2.158795 3.393978 1.083082 2.143928 5.353534 5.046449 3.859732 4.429519 4.909841 5.806313 6.182168 6.540878 5.115621 6.442086 6.028036 6.379766 5.005582 7.534555 7.425723 7.805977 2.479170 4.288949 0.000000 6.116899 11.918207 4.580603 2.938616 7.542865 2.131680 3.237058 2.154886 3.452679 5.173942 2.850363 4.203147 4.243537 6.270004 5.374629 4.306560 6.332451 5.435439 6.343532 1.078467 3.160547 8.365557 8.085160 9.699447 9.223660 10.672286 10.442812 5.771792 2.706031 3.813115 4.266936 4.719502 7.009080 6.877797 6.027592 3.777591 7.257206 5.832688 0.000000 5.917379 8.653191 6.505457 5.640953 5.913990 3.136330 2.101221 2.155162 5.222260 7.464266 4.478536 7.062763 4.834179 8.816388 5.095462 4.744251 5.291095 4.937330 5.198784 3.144581 1.079411 6.134127 5.284089 7.500161 6.077000 8.082547 7.447831 7.590306 5.182393 4.645956 7.624355 7.433897 9.187121 9.574180 8.894803 4.944355 5.861353 5.280155 4.174236 0.000000 4.981944 4.883324 6.905268 6.811484 2.675515 5.485073 4.392675 5.724896 5.983165 7.644292 6.068454 7.832036 4.666652 9.007290 3.988380 4.492346 3.024297 3.664293 2.801403 6.160133 4.591836 2.153291 1.083194 3.403416 2.151988 3.882240 3.387730 7.200812 7.140583 5.872679 8.781134 7.957750 9.030620 9.664980 9.533052 5.347785 3.011027 4.068327 7.124128 4.201525 0.000000 6.555164 4.890316 8.350844 8.603369 2.580943 8.622553 7.945129 9.234100 7.903109 8.506707 8.699250 9.012444 6.390767 9.640678 5.571435 6.034426 4.220936 4.827511 3.741871 9.345839 8.365011 2.143413 3.399443 1.083280 3.879112 2.158688 3.389526 7.602906 9.741910 8.551355 10.102908 8.785676 9.459223 9.967610 10.522900 6.916881 3.843700 4.938908 10.069526 8.228488 4.288499 0.000000 6.428557 2.870161 8.905288 9.117408 4.570968 7.482633 6.238451 7.699268 8.135050 9.768772 8.027159 10.129119 6.897829 11.021849 5.958511 6.917466 4.960088 6.086499 5.033733 8.238464 6.428534 3.389787 2.150480 3.878564 1.082611 3.407812 2.154858 9.315792 9.077368 7.592999 11.060831 10.328262 10.883006 11.745398 11.535756 7.810835 4.447334 6.456435 9.268737 5.806522 2.482742 4.961719 0.000000 7.729544 2.872839 10.084997 10.539544 4.524379 10.028561 9.111772 10.585964 9.651948 10.473908 10.180088 11.082994 8.179155 11.562190 7.132014 8.018835 5.782787 6.861534 5.623636 10.844190 9.511817 3.390332 3.881739 2.152942 3.408598 1.082669 2.154335 9.645637 11.256506 9.830380 12.153085 10.993508 11.258339 12.011892 12.383883 8.971616 5.063193 7.046739 11.700855 9.164988 4.964903 2.493744 4.300627 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2999171 0.0818976 0.0746932 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= 712 RedAO= T EigKep= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.90D-07 NBFU= 709 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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97466182085 -2044.97466182 1 2.038184546441e+03 -1.029836878608e+04 3.470314115350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13673 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= 740000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.34D+02 8.80D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 5.42D+01 1.37D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.92D-01 6.64D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.72D-03 3.70D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.15D-06 2.22D-04. 125 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.59D-08 1.10D-05. 63 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.38D-11 3.48D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.09D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 851 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.203 0.796 317.119 -25.830 6.068 333.689 475.184 -7.847 357.397 -31.734 10.307 403.124 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT154280.900S Tue Jul 20 09:46:20 2021 -1.77913200e+00 -1.83500224e+00 8.30016329e-01 4.50203455e+02 7.95668265e-01 3.17118686e+02 -2.58302589e+01 6.06841594e+00 3.33689104e+02 -9.9533 -2.9965 0.0010 0.0021 0.0023 7.4016 12.1812 23.3896 24.7028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7050 23.0560 24.6174 33.7531 47.9699 50.5922 58.3999 71.0763 73.8941 106.6735 116.7227 156.4713 173.3750 193.1917 206.1246 233.3170 242.4236 271.5738 275.5802 299.7649 307.7745 329.9386 362.3899 374.7091 395.3812 407.4943 426.6787 438.8544 451.1322 466.4525 473.1326 516.6885 548.7594 582.3967 601.9641 635.9001 640.1592 655.0375 664.8159 682.4466 691.8883 704.8971 726.4436 740.2131 743.2929 792.9171 823.1849 825.7922 841.6665 856.7327 863.0263 879.4317 885.7660 888.1877 900.7636 919.9849 927.0543 946.5055 960.5202 965.0194 979.9406 984.7613 1011.7889 1014.7504 1024.8434 1035.6943 1059.9975 1083.2857 1090.4561 1097.0690 1131.3787 1141.3256 1147.9358 1156.3054 1161.1351 1178.9352 1187.7799 1201.0765 1210.0916 1226.8266 1233.1914 1243.4284 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CON #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 difenoconazole_RS CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.9517902404 44 44 44 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 -0.0522950276 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.175601 0.000000 3.080185 10.880891 0.000000 4.599867 11.354927 2.258744 0.000000 5.106103 5.910174 6.457709 6.317948 0.000000 4.244132 10.090299 3.674917 2.947615 6.221091 0.000000 4.123846 8.927321 4.508731 4.035806 5.609895 1.360907 0.000000 6.166158 10.473289 5.674216 4.290131 6.708666 2.190033 2.257796 0.000000 3.201538 10.325866 1.409854 1.426949 5.725715 2.478960 3.334337 4.340419 0.000000 4.154800 11.600693 1.446363 2.353442 6.707061 4.707208 5.607406 6.459009 2.277930 0.000000 3.443653 10.433538 2.375997 2.397912 6.463542 1.452957 2.454523 3.605320 1.538376 3.578284 0.000000 5.121722 12.165873 2.313869 1.443890 6.943098 4.337833 5.412074 5.714856 2.326998 1.533214 3.526238 0.000000 2.778575 8.983174 2.455748 2.429817 4.191446 2.945829 3.220801 4.467992 1.536610 3.042162 2.561241 3.240127 0.000000 5.010571 12.733712 2.416182 3.642468 8.043785 5.912234 6.873805 7.748745 3.596660 1.510709 4.633632 2.575874 4.480018 0.000000 1.769003 7.866443 3.067384 3.754824 3.678336 3.686499 3.536210 5.268843 2.591345 3.822918 3.264667 4.423300 1.400594 5.074121 0.000000 4.046132 8.999174 3.592120 2.731355 3.636226 3.463059 3.646925 4.322447 2.535747 3.773424 3.536144 3.538259 1.399131 5.278048 2.384033 0.000000 2.682335 6.675085 4.402482 4.865179 2.427179 4.661401 4.199658 5.860581 3.872223 4.968019 4.525328 5.512271 2.443985 6.224032 1.390282 2.773462 0.000000 4.539901 7.992443 4.788924 4.115123 2.363880 4.476517 4.284914 5.004381 3.833224 4.933429 4.722707 4.823614 2.442088 6.398126 2.773229 1.388717 2.416412 0.000000 3.991129 6.752423 5.108621 4.998467 1.379679 4.981308 4.520054 5.726357 4.348024 5.432174 5.118095 5.670819 2.813298 6.805834 2.397820 2.395726 1.392536 1.390144 0.000000 5.530983 10.925257 4.553743 3.174830 6.828531 1.345808 2.210878 1.325147 3.294857 5.335047 2.524875 4.582630 3.799516 6.544234 4.764196 3.899800 5.625065 4.895764 5.665661 0.000000 5.379365 9.225799 5.580293 4.647879 5.944228 2.095266 1.320786 1.362117 4.283770 6.533844 3.491404 6.083320 4.109558 7.857509 4.570628 4.127771 5.020520 4.604286 5.019049 2.102558 0.000000 5.359819 4.523836 7.262129 7.347967 1.388278 6.826704 5.994836 7.308155 6.576055 7.689940 7.108150 8.050451 5.066798 8.976340 4.261283 4.751192 2.896570 3.586368 2.395466 7.538859 6.343798 0.000000 5.312194 4.025959 7.434818 7.505872 2.426266 6.423663 5.384269 6.773757 6.642657 8.089834 6.870083 8.402078 5.237982 9.403161 4.397201 5.063407 3.201654 4.074719 2.975859 7.150924 5.658807 1.393604 0.000000 6.207222 4.026496 8.235700 8.487712 2.373973 8.145448 7.335884 8.695826 7.698886 8.568195 8.320539 9.051831 6.186880 9.757170 5.286036 5.905832 3.897679 4.715937 3.517842 8.895479 7.726872 1.390400 2.424240 0.000000 6.120560 2.731408 8.543461 8.770528 3.686144 7.468653 6.323635 7.793838 7.819697 9.282836 7.916268 9.680619 6.472632 10.536712 5.505806 6.414609 4.348589 5.462915 4.319656 8.240752 6.585625 2.405330 1.391659 2.795969 0.000000 6.920841 2.731859 9.256523 9.630112 3.654189 8.998861 8.056831 9.516362 8.741644 9.709490 9.210603 10.255611 7.268391 10.861225 6.246171 7.103122 4.890843 5.959952 4.713931 9.798361 8.434125 2.406282 2.799080 1.393374 2.428428 0.000000 6.865069 1.767347 9.376808 9.737593 4.142994 8.683930 7.600150 9.102308 8.776833 10.013956 9.013632 10.520113 7.372892 11.201214 6.321507 7.301417 5.057566 6.251644 5.016204 9.491709 7.920629 2.756502 2.401435 2.399737 1.392200 1.390720 0.000000 4.000963 10.970354 2.071900 2.877267 5.960370 5.131622 5.836612 6.797267 2.674324 1.096018 4.136193 2.169955 2.848552 2.158099 3.453009 3.427346 4.385530 4.371139 4.776178 5.806348 6.750678 6.976392 7.527755 7.753767 8.731435 8.933607 9.354948 0.000000 4.282518 11.501461 2.614641 2.547640 7.501360 2.082753 3.278836 3.982758 2.140412 3.692054 1.089398 3.489995 3.476791 4.497432 4.268119 4.376189 5.570039 5.650025 6.144653 2.745600 4.147071 8.186383 7.956418 9.392102 8.994640 10.293807 10.097930 4.480698 0.000000 2.769642 9.927445 2.614227 3.340728 6.490111 2.066262 2.555556 4.224590 2.171345 4.011397 1.086903 4.313442 2.873266 4.931189 3.091829 4.057786 4.341810 5.079588 5.185074 3.333785 3.794670 6.950590 6.620399 8.107676 7.536988 8.879998 8.608555 4.482911 1.776552 0.000000 5.884664 13.166324 2.873065 2.066228 8.012406 4.752935 5.966732 6.071351 3.037477 2.190156 3.908067 1.093397 4.195776 2.664138 5.369793 4.537275 6.528432 5.855017 6.726802 4.854119 6.593298 9.105132 9.399370 10.127635 10.662782 11.316124 11.540804 3.047504 3.555300 4.728345 0.000000 5.743720 12.274784 3.211867 2.083181 6.763270 4.997662 5.976262 6.100571 3.079786 2.197267 4.387805 1.092135 3.587266 3.182052 4.792185 3.495496 5.678409 4.624970 5.601972 5.102004 6.515523 7.979678 8.469363 8.925782 9.799096 10.201253 10.575557 2.376446 4.461885 5.199165 1.788195 0.000000 4.691397 12.429679 2.701290 4.409766 8.082915 6.362187 7.187816 8.329947 4.042920 2.153132 5.011140 3.510428 4.752569 1.092560 5.048667 5.696307 6.146873 6.701007 6.892537 7.161500 8.278235 8.900797 9.339459 9.581540 10.386791 10.612944 10.967379 2.480589 4.976878 5.080635 3.715967 4.097175 0.000000 5.921577 13.375410 3.363207 4.168616 8.449542 6.727847 7.712692 8.421721 4.383604 2.143337 5.539241 2.856404 5.144502 1.093732 5.808567 5.728462 6.847431 6.784495 7.281898 7.235137 8.617026 9.470577 10.017349 10.189248 11.193764 11.354704 11.799764 2.508231 5.393560 5.930424 2.863844 3.128426 1.771495 0.000000 5.435558 13.386119 2.660441 3.757195 8.803022 5.845042 6.922436 7.681880 3.798644 2.153232 4.532824 2.816944 4.962947 1.093361 5.633848 5.818417 6.888872 7.045701 7.508137 6.407450 7.886568 9.708131 10.016396 10.567020 11.133924 11.639429 11.882726 3.066915 4.147488 4.857122 2.512011 3.610666 1.779758 1.777114 0.000000 4.911984 9.964736 3.817989 2.306683 4.498949 3.510776 3.965155 4.083278 2.695911 3.793221 3.680841 3.124382 2.136665 5.278196 3.364415 1.081441 3.854871 2.137225 3.374189 3.594402 4.236567 5.679061 5.980098 6.834759 7.343633 8.058949 8.261138 3.613176 4.321781 4.437049 4.025825 2.936934 5.883767 5.620378 5.726090 0.000000 2.783073 5.882351 5.100335 5.841479 2.690364 5.448615 4.848592 6.682224 4.739673 5.731518 5.265370 6.439149 3.418894 6.859281 2.149677 3.854885 1.081453 3.398687 2.155125 6.497881 5.708930 2.659794 2.911116 3.425215 3.804476 4.219180 4.359110 5.124110 6.307054 4.890177 7.437135 6.646144 6.627590 7.512432 7.538023 4.936303 0.000000 5.622431 8.286350 5.696997 4.720926 2.573020 5.171508 4.980212 5.305977 4.693834 5.692308 5.573023 5.383965 3.424284 7.152635 3.856264 2.158795 3.393978 1.083082 2.143928 5.353534 5.046449 3.859732 4.429519 4.909841 5.806313 6.182168 6.540878 5.115621 6.442086 6.028036 6.379766 5.005582 7.534555 7.425723 7.805977 2.479170 4.288949 0.000000 6.116899 11.918207 4.580603 2.938616 7.542865 2.131680 3.237058 2.154886 3.452679 5.173942 2.850363 4.203147 4.243537 6.270004 5.374629 4.306560 6.332451 5.435439 6.343532 1.078467 3.160547 8.365557 8.085160 9.699447 9.223660 10.672286 10.442812 5.771792 2.706031 3.813115 4.266936 4.719502 7.009080 6.877797 6.027592 3.777591 7.257206 5.832688 0.000000 5.917379 8.653191 6.505457 5.640953 5.913990 3.136330 2.101221 2.155162 5.222260 7.464266 4.478536 7.062763 4.834179 8.816388 5.095462 4.744251 5.291095 4.937330 5.198784 3.144581 1.079411 6.134127 5.284089 7.500161 6.077000 8.082547 7.447831 7.590306 5.182393 4.645956 7.624355 7.433897 9.187121 9.574180 8.894803 4.944355 5.861353 5.280155 4.174236 0.000000 4.981944 4.883324 6.905268 6.811484 2.675515 5.485073 4.392675 5.724896 5.983165 7.644292 6.068454 7.832036 4.666652 9.007290 3.988380 4.492346 3.024297 3.664293 2.801403 6.160133 4.591836 2.153291 1.083194 3.403416 2.151988 3.882240 3.387730 7.200812 7.140583 5.872679 8.781134 7.957750 9.030620 9.664980 9.533052 5.347785 3.011027 4.068327 7.124128 4.201525 0.000000 6.555164 4.890316 8.350844 8.603369 2.580943 8.622553 7.945129 9.234100 7.903109 8.506707 8.699250 9.012444 6.390767 9.640678 5.571435 6.034426 4.220936 4.827511 3.741871 9.345839 8.365011 2.143413 3.399443 1.083280 3.879112 2.158688 3.389526 7.602906 9.741910 8.551355 10.102908 8.785676 9.459223 9.967610 10.522900 6.916881 3.843700 4.938908 10.069526 8.228488 4.288499 0.000000 6.428557 2.870161 8.905288 9.117408 4.570968 7.482633 6.238451 7.699268 8.135050 9.768772 8.027159 10.129119 6.897829 11.021849 5.958511 6.917466 4.960088 6.086499 5.033733 8.238464 6.428534 3.389787 2.150480 3.878564 1.082611 3.407812 2.154858 9.315792 9.077368 7.592999 11.060831 10.328262 10.883006 11.745398 11.535756 7.810835 4.447334 6.456435 9.268737 5.806522 2.482742 4.961719 0.000000 7.729544 2.872839 10.084997 10.539544 4.524379 10.028561 9.111772 10.585964 9.651948 10.473908 10.180088 11.082994 8.179155 11.562190 7.132014 8.018835 5.782787 6.861534 5.623636 10.844190 9.511817 3.390332 3.881739 2.152942 3.408598 1.082669 2.154335 9.645637 11.256506 9.830380 12.153085 10.993508 11.258339 12.011892 12.383883 8.971616 5.063193 7.046739 11.700855 9.164988 4.964903 2.493744 4.300627 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2999171 0.0818976 0.0746932 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= 712 RedAO= T EigKep= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.90D-07 NBFU= 709 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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97466182082 -2044.97466182059 0.000000000225 -2044.97466182 2 2.038184546800e+03 -1.029836879159e+04 3.470314120505e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT1942.900S Tue Jul 20 09:48:26 2021 GINC-DEPAZ11 PAULAPLA 20-Jul-2021 0 Wavefunction difenoconazole_RS CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9746618 RMSD=7.449e-09 Dipole=1.8945691,1.9024807,0.1124561 Quadrupole=11.2063076,0.1242924,-11.3306,5.7859204,-1.709874,6.321318 PG=C01 [X(C19H17Cl2N3O3)] 0 1.1109372311 0.0521437199 -2.4116731169 0 -7.0218495722 -0.243341266 -1.6300556439 0 3.8127218257 0.5524690548 -1.0197048041 0 3.9715774084 0.112048035 1.189982919 0 -2.1653489574 1.6135472783 1.18001902 0 2.5448842978 -2.4245537655 0.722401828 0 1.2455393927 -2.7977611545 0.5659145745 0 2.0152276635 -3.4405972475 2.5887795145 0 3.1682255589 -0.1258510487 0.0349015365 0 4.3410728798 1.7680976889 -0.4408637835 0 3.2309116623 -1.6299089592 -0.2820835748 0 4.7666923302 1.2938974467 0.9536712179 0 1.734957006 0.3724913206 0.2769056231 0 5.4504455117 2.3042099491 -1.315002305 0 0.7609013409 0.4581912505 -0.7258584677 0 1.3334695128 0.7056386949 1.5751306896 0 -0.5432912448 0.8604662585 -0.4610153147 0 0.0354637278 1.0994283382 1.8728632366 0 -0.9017902977 1.1695997679 0.8485917488 0 2.9809438316 -2.8106501552 1.9356544308 0 0.9769118796 -3.4045598755 1.7078910628 0 -3.2683595532 1.1462354529 0.4783761385 0 -3.4698357956 -0.2161007213 0.2648854038 0 -4.206433477 2.084682552 0.0629903145 0 -4.6229340228 -0.6432688517 -0.3867334852 0 -5.366805122 1.6602362155 -0.5811161241 0 -5.558179524 0.3006075183 -0.8022247974 0 3.5249404638 2.4950979957 -0.3592922982 0 4.2801526472 -1.9212607359 -0.3136487742 0 2.7697447473 -1.8340925876 -1.2448883439 0 5.8217362705 1.008340054 0.9829301234 0 4.5623910702 2.0356556486 1.7287937593 0 5.065880401 2.5731606469 -2.3016440889 0 5.879479738 3.2008135783 -0.8586250053 0 6.2410266909 1.5580758331 -1.4320616988 0 2.0614303413 0.636655327 2.3718923398 0 -1.2683362712 0.924072825 -1.2608929799 0 -0.2582436529 1.3444090034 2.8861679481 0 3.9823293746 -2.6149262726 2.2849535165 0 0.0089305218 -3.8376966386 1.9092170477 0 -2.7328824989 -0.9358779155 0.5997438043 0 -4.0266688335 3.1373667329 0.2447498947 0 -4.7911263255 -1.6985358556 -0.5604265153 0 -6.1043534129 2.381822001 -0.909000588 Gaussian 16 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CON #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 difenoconazole_RS CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.9517902404 44 44 44 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 -0.0522950276 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.175601 0.000000 3.080185 10.880891 0.000000 4.599867 11.354927 2.258744 0.000000 5.106103 5.910174 6.457709 6.317948 0.000000 4.244132 10.090299 3.674917 2.947615 6.221091 0.000000 4.123846 8.927321 4.508731 4.035806 5.609895 1.360907 0.000000 6.166158 10.473289 5.674216 4.290131 6.708666 2.190033 2.257796 0.000000 3.201538 10.325866 1.409854 1.426949 5.725715 2.478960 3.334337 4.340419 0.000000 4.154800 11.600693 1.446363 2.353442 6.707061 4.707208 5.607406 6.459009 2.277930 0.000000 3.443653 10.433538 2.375997 2.397912 6.463542 1.452957 2.454523 3.605320 1.538376 3.578284 0.000000 5.121722 12.165873 2.313869 1.443890 6.943098 4.337833 5.412074 5.714856 2.326998 1.533214 3.526238 0.000000 2.778575 8.983174 2.455748 2.429817 4.191446 2.945829 3.220801 4.467992 1.536610 3.042162 2.561241 3.240127 0.000000 5.010571 12.733712 2.416182 3.642468 8.043785 5.912234 6.873805 7.748745 3.596660 1.510709 4.633632 2.575874 4.480018 0.000000 1.769003 7.866443 3.067384 3.754824 3.678336 3.686499 3.536210 5.268843 2.591345 3.822918 3.264667 4.423300 1.400594 5.074121 0.000000 4.046132 8.999174 3.592120 2.731355 3.636226 3.463059 3.646925 4.322447 2.535747 3.773424 3.536144 3.538259 1.399131 5.278048 2.384033 0.000000 2.682335 6.675085 4.402482 4.865179 2.427179 4.661401 4.199658 5.860581 3.872223 4.968019 4.525328 5.512271 2.443985 6.224032 1.390282 2.773462 0.000000 4.539901 7.992443 4.788924 4.115123 2.363880 4.476517 4.284914 5.004381 3.833224 4.933429 4.722707 4.823614 2.442088 6.398126 2.773229 1.388717 2.416412 0.000000 3.991129 6.752423 5.108621 4.998467 1.379679 4.981308 4.520054 5.726357 4.348024 5.432174 5.118095 5.670819 2.813298 6.805834 2.397820 2.395726 1.392536 1.390144 0.000000 5.530983 10.925257 4.553743 3.174830 6.828531 1.345808 2.210878 1.325147 3.294857 5.335047 2.524875 4.582630 3.799516 6.544234 4.764196 3.899800 5.625065 4.895764 5.665661 0.000000 5.379365 9.225799 5.580293 4.647879 5.944228 2.095266 1.320786 1.362117 4.283770 6.533844 3.491404 6.083320 4.109558 7.857509 4.570628 4.127771 5.020520 4.604286 5.019049 2.102558 0.000000 5.359819 4.523836 7.262129 7.347967 1.388278 6.826704 5.994836 7.308155 6.576055 7.689940 7.108150 8.050451 5.066798 8.976340 4.261283 4.751192 2.896570 3.586368 2.395466 7.538859 6.343798 0.000000 5.312194 4.025959 7.434818 7.505872 2.426266 6.423663 5.384269 6.773757 6.642657 8.089834 6.870083 8.402078 5.237982 9.403161 4.397201 5.063407 3.201654 4.074719 2.975859 7.150924 5.658807 1.393604 0.000000 6.207222 4.026496 8.235700 8.487712 2.373973 8.145448 7.335884 8.695826 7.698886 8.568195 8.320539 9.051831 6.186880 9.757170 5.286036 5.905832 3.897679 4.715937 3.517842 8.895479 7.726872 1.390400 2.424240 0.000000 6.120560 2.731408 8.543461 8.770528 3.686144 7.468653 6.323635 7.793838 7.819697 9.282836 7.916268 9.680619 6.472632 10.536712 5.505806 6.414609 4.348589 5.462915 4.319656 8.240752 6.585625 2.405330 1.391659 2.795969 0.000000 6.920841 2.731859 9.256523 9.630112 3.654189 8.998861 8.056831 9.516362 8.741644 9.709490 9.210603 10.255611 7.268391 10.861225 6.246171 7.103122 4.890843 5.959952 4.713931 9.798361 8.434125 2.406282 2.799080 1.393374 2.428428 0.000000 6.865069 1.767347 9.376808 9.737593 4.142994 8.683930 7.600150 9.102308 8.776833 10.013956 9.013632 10.520113 7.372892 11.201214 6.321507 7.301417 5.057566 6.251644 5.016204 9.491709 7.920629 2.756502 2.401435 2.399737 1.392200 1.390720 0.000000 4.000963 10.970354 2.071900 2.877267 5.960370 5.131622 5.836612 6.797267 2.674324 1.096018 4.136193 2.169955 2.848552 2.158099 3.453009 3.427346 4.385530 4.371139 4.776178 5.806348 6.750678 6.976392 7.527755 7.753767 8.731435 8.933607 9.354948 0.000000 4.282518 11.501461 2.614641 2.547640 7.501360 2.082753 3.278836 3.982758 2.140412 3.692054 1.089398 3.489995 3.476791 4.497432 4.268119 4.376189 5.570039 5.650025 6.144653 2.745600 4.147071 8.186383 7.956418 9.392102 8.994640 10.293807 10.097930 4.480698 0.000000 2.769642 9.927445 2.614227 3.340728 6.490111 2.066262 2.555556 4.224590 2.171345 4.011397 1.086903 4.313442 2.873266 4.931189 3.091829 4.057786 4.341810 5.079588 5.185074 3.333785 3.794670 6.950590 6.620399 8.107676 7.536988 8.879998 8.608555 4.482911 1.776552 0.000000 5.884664 13.166324 2.873065 2.066228 8.012406 4.752935 5.966732 6.071351 3.037477 2.190156 3.908067 1.093397 4.195776 2.664138 5.369793 4.537275 6.528432 5.855017 6.726802 4.854119 6.593298 9.105132 9.399370 10.127635 10.662782 11.316124 11.540804 3.047504 3.555300 4.728345 0.000000 5.743720 12.274784 3.211867 2.083181 6.763270 4.997662 5.976262 6.100571 3.079786 2.197267 4.387805 1.092135 3.587266 3.182052 4.792185 3.495496 5.678409 4.624970 5.601972 5.102004 6.515523 7.979678 8.469363 8.925782 9.799096 10.201253 10.575557 2.376446 4.461885 5.199165 1.788195 0.000000 4.691397 12.429679 2.701290 4.409766 8.082915 6.362187 7.187816 8.329947 4.042920 2.153132 5.011140 3.510428 4.752569 1.092560 5.048667 5.696307 6.146873 6.701007 6.892537 7.161500 8.278235 8.900797 9.339459 9.581540 10.386791 10.612944 10.967379 2.480589 4.976878 5.080635 3.715967 4.097175 0.000000 5.921577 13.375410 3.363207 4.168616 8.449542 6.727847 7.712692 8.421721 4.383604 2.143337 5.539241 2.856404 5.144502 1.093732 5.808567 5.728462 6.847431 6.784495 7.281898 7.235137 8.617026 9.470577 10.017349 10.189248 11.193764 11.354704 11.799764 2.508231 5.393560 5.930424 2.863844 3.128426 1.771495 0.000000 5.435558 13.386119 2.660441 3.757195 8.803022 5.845042 6.922436 7.681880 3.798644 2.153232 4.532824 2.816944 4.962947 1.093361 5.633848 5.818417 6.888872 7.045701 7.508137 6.407450 7.886568 9.708131 10.016396 10.567020 11.133924 11.639429 11.882726 3.066915 4.147488 4.857122 2.512011 3.610666 1.779758 1.777114 0.000000 4.911984 9.964736 3.817989 2.306683 4.498949 3.510776 3.965155 4.083278 2.695911 3.793221 3.680841 3.124382 2.136665 5.278196 3.364415 1.081441 3.854871 2.137225 3.374189 3.594402 4.236567 5.679061 5.980098 6.834759 7.343633 8.058949 8.261138 3.613176 4.321781 4.437049 4.025825 2.936934 5.883767 5.620378 5.726090 0.000000 2.783073 5.882351 5.100335 5.841479 2.690364 5.448615 4.848592 6.682224 4.739673 5.731518 5.265370 6.439149 3.418894 6.859281 2.149677 3.854885 1.081453 3.398687 2.155125 6.497881 5.708930 2.659794 2.911116 3.425215 3.804476 4.219180 4.359110 5.124110 6.307054 4.890177 7.437135 6.646144 6.627590 7.512432 7.538023 4.936303 0.000000 5.622431 8.286350 5.696997 4.720926 2.573020 5.171508 4.980212 5.305977 4.693834 5.692308 5.573023 5.383965 3.424284 7.152635 3.856264 2.158795 3.393978 1.083082 2.143928 5.353534 5.046449 3.859732 4.429519 4.909841 5.806313 6.182168 6.540878 5.115621 6.442086 6.028036 6.379766 5.005582 7.534555 7.425723 7.805977 2.479170 4.288949 0.000000 6.116899 11.918207 4.580603 2.938616 7.542865 2.131680 3.237058 2.154886 3.452679 5.173942 2.850363 4.203147 4.243537 6.270004 5.374629 4.306560 6.332451 5.435439 6.343532 1.078467 3.160547 8.365557 8.085160 9.699447 9.223660 10.672286 10.442812 5.771792 2.706031 3.813115 4.266936 4.719502 7.009080 6.877797 6.027592 3.777591 7.257206 5.832688 0.000000 5.917379 8.653191 6.505457 5.640953 5.913990 3.136330 2.101221 2.155162 5.222260 7.464266 4.478536 7.062763 4.834179 8.816388 5.095462 4.744251 5.291095 4.937330 5.198784 3.144581 1.079411 6.134127 5.284089 7.500161 6.077000 8.082547 7.447831 7.590306 5.182393 4.645956 7.624355 7.433897 9.187121 9.574180 8.894803 4.944355 5.861353 5.280155 4.174236 0.000000 4.981944 4.883324 6.905268 6.811484 2.675515 5.485073 4.392675 5.724896 5.983165 7.644292 6.068454 7.832036 4.666652 9.007290 3.988380 4.492346 3.024297 3.664293 2.801403 6.160133 4.591836 2.153291 1.083194 3.403416 2.151988 3.882240 3.387730 7.200812 7.140583 5.872679 8.781134 7.957750 9.030620 9.664980 9.533052 5.347785 3.011027 4.068327 7.124128 4.201525 0.000000 6.555164 4.890316 8.350844 8.603369 2.580943 8.622553 7.945129 9.234100 7.903109 8.506707 8.699250 9.012444 6.390767 9.640678 5.571435 6.034426 4.220936 4.827511 3.741871 9.345839 8.365011 2.143413 3.399443 1.083280 3.879112 2.158688 3.389526 7.602906 9.741910 8.551355 10.102908 8.785676 9.459223 9.967610 10.522900 6.916881 3.843700 4.938908 10.069526 8.228488 4.288499 0.000000 6.428557 2.870161 8.905288 9.117408 4.570968 7.482633 6.238451 7.699268 8.135050 9.768772 8.027159 10.129119 6.897829 11.021849 5.958511 6.917466 4.960088 6.086499 5.033733 8.238464 6.428534 3.389787 2.150480 3.878564 1.082611 3.407812 2.154858 9.315792 9.077368 7.592999 11.060831 10.328262 10.883006 11.745398 11.535756 7.810835 4.447334 6.456435 9.268737 5.806522 2.482742 4.961719 0.000000 7.729544 2.872839 10.084997 10.539544 4.524379 10.028561 9.111772 10.585964 9.651948 10.473908 10.180088 11.082994 8.179155 11.562190 7.132014 8.018835 5.782787 6.861534 5.623636 10.844190 9.511817 3.390332 3.881739 2.152942 3.408598 1.082669 2.154335 9.645637 11.256506 9.830380 12.153085 10.993508 11.258339 12.011892 12.383883 8.971616 5.063193 7.046739 11.700855 9.164988 4.964903 2.493744 4.300627 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2999171 0.0818976 0.0746932 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= 712 RedAO= T EigKep= 1.40D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.90D-07 NBFU= 709 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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97466182081 -2044.97466182077 0.000000000045 -2044.97466182 2 2.038184546800e+03 -1.029836879159e+04 3.470314120505e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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 4.6239 268.14 0.0251 0.000 103 107 -0.12567 104 107 0.10925 105 106 0.66601 -2044.80473821 2 Singlet-A 4.9001 253.02 0.4224 0.000 105 107 0.68001 105 108 -0.10973 3 Singlet-A 4.9819 248.87 0.0265 0.000 101 107 0.18837 103 106 -0.11851 103 109 -0.12253 104 106 -0.20025 104 107 -0.19961 104 109 0.11484 105 107 0.12578 105 108 0.55330 4 Singlet-A 5.2835 234.66 0.0079 0.000 103 106 0.16150 104 106 0.51820 104 107 0.14945 105 108 0.31759 105 109 0.26692 5 Singlet-A 5.3741 230.71 0.0078 0.000 103 106 -0.12852 103 107 0.20998 104 106 -0.21042 104 107 0.14778 105 108 -0.11462 105 109 0.56919 6 Singlet-A 5.4748 226.46 0.0351 0.000 101 107 0.10564 103 106 0.13857 103 107 -0.18397 103 108 -0.19628 104 106 -0.22238 104 107 0.41066 104 108 -0.32042 105 106 -0.17526 105 108 0.11366 7 Singlet-A 5.5752 222.39 0.0451 0.000 103 106 0.21397 103 107 0.11938 104 110 0.12859 105 110 0.61563 8 Singlet-A 5.5909 221.76 0.1645 0.000 103 106 0.47463 103 107 0.21585 103 108 0.12186 104 106 -0.19544 104 108 0.15806 105 110 -0.29722 9 Singlet-A 5.6869 218.02 0.0056 0.000 101 106 0.12679 102 106 -0.11766 103 106 -0.17660 103 107 0.13774 104 107 0.32672 104 108 0.26276 104 109 0.17206 105 109 -0.11646 105 111 0.35799 105 113 0.16496 10 Singlet-A 5.6997 217.53 0.0107 0.000 102 106 0.10572 103 106 0.15579 104 107 -0.21234 104 108 -0.24036 105 109 0.11505 105 111 0.46565 105 112 -0.10110 105 113 0.21590 PT65689.700S Tue Jul 20 10:57:01 2021 GINC-DEPAZ11 PAULAPLA 20-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9746618 RMSD=7.439e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.1109372311 0.0521437199 -2.4116731169 0 -7.0218495722 -0.243341266 -1.6300556439 0 3.8127218257 0.5524690548 -1.0197048041 0 3.9715774084 0.112048035 1.189982919 0 -2.1653489574 1.6135472783 1.18001902 0 2.5448842978 -2.4245537655 0.722401828 0 1.2455393927 -2.7977611545 0.5659145745 0 2.0152276635 -3.4405972475 2.5887795145 0 3.1682255589 -0.1258510487 0.0349015365 0 4.3410728798 1.7680976889 -0.4408637835 0 3.2309116623 -1.6299089592 -0.2820835748 0 4.7666923302 1.2938974467 0.9536712179 0 1.734957006 0.3724913206 0.2769056231 0 5.4504455117 2.3042099491 -1.315002305 0 0.7609013409 0.4581912505 -0.7258584677 0 1.3334695128 0.7056386949 1.5751306896 0 -0.5432912448 0.8604662585 -0.4610153147 0 0.0354637278 1.0994283382 1.8728632366 0 -0.9017902977 1.1695997679 0.8485917488 0 2.9809438316 -2.8106501552 1.9356544308 0 0.9769118796 -3.4045598755 1.7078910628 0 -3.2683595532 1.1462354529 0.4783761385 0 -3.4698357956 -0.2161007213 0.2648854038 0 -4.206433477 2.084682552 0.0629903145 0 -4.6229340228 -0.6432688517 -0.3867334852 0 -5.366805122 1.6602362155 -0.5811161241 0 -5.558179524 0.3006075183 -0.8022247974 0 3.5249404638 2.4950979957 -0.3592922982 0 4.2801526472 -1.9212607359 -0.3136487742 0 2.7697447473 -1.8340925876 -1.2448883439 0 5.8217362705 1.008340054 0.9829301234 0 4.5623910702 2.0356556486 1.7287937593 0 5.065880401 2.5731606469 -2.3016440889 0 5.879479738 3.2008135783 -0.8586250053 0 6.2410266909 1.5580758331 -1.4320616988 0 2.0614303413 0.636655327 2.3718923398 0 -1.2683362712 0.924072825 -1.2608929799 0 -0.2582436529 1.3444090034 2.8861679481 0 3.9823293746 -2.6149262726 2.2849535165 0 0.0089305218 -3.8376966386 1.9092170477 0 -2.7328824989 -0.9358779155 0.5997438043 0 -4.0266688335 3.1373667329 0.2447498947 0 -4.7911263255 -1.6985358556 -0.5604265153 0 -6.1043534129 2.381822001 -0.909000588 Gaussian 16 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/octanol/CON #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 difenoconazole_RS CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1384 A 1222 A 1222 1787 1384 105 105 2744.9517902404 44 44 44 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 -0.0522950276 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.175601 0.000000 3.080185 10.880891 0.000000 4.599867 11.354927 2.258744 0.000000 5.106103 5.910174 6.457709 6.317948 0.000000 4.244132 10.090299 3.674917 2.947615 6.221091 0.000000 4.123846 8.927321 4.508731 4.035806 5.609895 1.360907 0.000000 6.166158 10.473289 5.674216 4.290131 6.708666 2.190033 2.257796 0.000000 3.201538 10.325866 1.409854 1.426949 5.725715 2.478960 3.334337 4.340419 0.000000 4.154800 11.600693 1.446363 2.353442 6.707061 4.707208 5.607406 6.459009 2.277930 0.000000 3.443653 10.433538 2.375997 2.397912 6.463542 1.452957 2.454523 3.605320 1.538376 3.578284 0.000000 5.121722 12.165873 2.313869 1.443890 6.943098 4.337833 5.412074 5.714856 2.326998 1.533214 3.526238 0.000000 2.778575 8.983174 2.455748 2.429817 4.191446 2.945829 3.220801 4.467992 1.536610 3.042162 2.561241 3.240127 0.000000 5.010571 12.733712 2.416182 3.642468 8.043785 5.912234 6.873805 7.748745 3.596660 1.510709 4.633632 2.575874 4.480018 0.000000 1.769003 7.866443 3.067384 3.754824 3.678336 3.686499 3.536210 5.268843 2.591345 3.822918 3.264667 4.423300 1.400594 5.074121 0.000000 4.046132 8.999174 3.592120 2.731355 3.636226 3.463059 3.646925 4.322447 2.535747 3.773424 3.536144 3.538259 1.399131 5.278048 2.384033 0.000000 2.682335 6.675085 4.402482 4.865179 2.427179 4.661401 4.199658 5.860581 3.872223 4.968019 4.525328 5.512271 2.443985 6.224032 1.390282 2.773462 0.000000 4.539901 7.992443 4.788924 4.115123 2.363880 4.476517 4.284914 5.004381 3.833224 4.933429 4.722707 4.823614 2.442088 6.398126 2.773229 1.388717 2.416412 0.000000 3.991129 6.752423 5.108621 4.998467 1.379679 4.981308 4.520054 5.726357 4.348024 5.432174 5.118095 5.670819 2.813298 6.805834 2.397820 2.395726 1.392536 1.390144 0.000000 5.530983 10.925257 4.553743 3.174830 6.828531 1.345808 2.210878 1.325147 3.294857 5.335047 2.524875 4.582630 3.799516 6.544234 4.764196 3.899800 5.625065 4.895764 5.665661 0.000000 5.379365 9.225799 5.580293 4.647879 5.944228 2.095266 1.320786 1.362117 4.283770 6.533844 3.491404 6.083320 4.109558 7.857509 4.570628 4.127771 5.020520 4.604286 5.019049 2.102558 0.000000 5.359819 4.523836 7.262129 7.347967 1.388278 6.826704 5.994836 7.308155 6.576055 7.689940 7.108150 8.050451 5.066798 8.976340 4.261283 4.751192 2.896570 3.586368 2.395466 7.538859 6.343798 0.000000 5.312194 4.025959 7.434818 7.505872 2.426266 6.423663 5.384269 6.773757 6.642657 8.089834 6.870083 8.402078 5.237982 9.403161 4.397201 5.063407 3.201654 4.074719 2.975859 7.150924 5.658807 1.393604 0.000000 6.207222 4.026496 8.235700 8.487712 2.373973 8.145448 7.335884 8.695826 7.698886 8.568195 8.320539 9.051831 6.186880 9.757170 5.286036 5.905832 3.897679 4.715937 3.517842 8.895479 7.726872 1.390400 2.424240 0.000000 6.120560 2.731408 8.543461 8.770528 3.686144 7.468653 6.323635 7.793838 7.819697 9.282836 7.916268 9.680619 6.472632 10.536712 5.505806 6.414609 4.348589 5.462915 4.319656 8.240752 6.585625 2.405330 1.391659 2.795969 0.000000 6.920841 2.731859 9.256523 9.630112 3.654189 8.998861 8.056831 9.516362 8.741644 9.709490 9.210603 10.255611 7.268391 10.861225 6.246171 7.103122 4.890843 5.959952 4.713931 9.798361 8.434125 2.406282 2.799080 1.393374 2.428428 0.000000 6.865069 1.767347 9.376808 9.737593 4.142994 8.683930 7.600150 9.102308 8.776833 10.013956 9.013632 10.520113 7.372892 11.201214 6.321507 7.301417 5.057566 6.251644 5.016204 9.491709 7.920629 2.756502 2.401435 2.399737 1.392200 1.390720 0.000000 4.000963 10.970354 2.071900 2.877267 5.960370 5.131622 5.836612 6.797267 2.674324 1.096018 4.136193 2.169955 2.848552 2.158099 3.453009 3.427346 4.385530 4.371139 4.776178 5.806348 6.750678 6.976392 7.527755 7.753767 8.731435 8.933607 9.354948 0.000000 4.282518 11.501461 2.614641 2.547640 7.501360 2.082753 3.278836 3.982758 2.140412 3.692054 1.089398 3.489995 3.476791 4.497432 4.268119 4.376189 5.570039 5.650025 6.144653 2.745600 4.147071 8.186383 7.956418 9.392102 8.994640 10.293807 10.097930 4.480698 0.000000 2.769642 9.927445 2.614227 3.340728 6.490111 2.066262 2.555556 4.224590 2.171345 4.011397 1.086903 4.313442 2.873266 4.931189 3.091829 4.057786 4.341810 5.079588 5.185074 3.333785 3.794670 6.950590 6.620399 8.107676 7.536988 8.879998 8.608555 4.482911 1.776552 0.000000 5.884664 13.166324 2.873065 2.066228 8.012406 4.752935 5.966732 6.071351 3.037477 2.190156 3.908067 1.093397 4.195776 2.664138 5.369793 4.537275 6.528432 5.855017 6.726802 4.854119 6.593298 9.105132 9.399370 10.127635 10.662782 11.316124 11.540804 3.047504 3.555300 4.728345 0.000000 5.743720 12.274784 3.211867 2.083181 6.763270 4.997662 5.976262 6.100571 3.079786 2.197267 4.387805 1.092135 3.587266 3.182052 4.792185 3.495496 5.678409 4.624970 5.601972 5.102004 6.515523 7.979678 8.469363 8.925782 9.799096 10.201253 10.575557 2.376446 4.461885 5.199165 1.788195 0.000000 4.691397 12.429679 2.701290 4.409766 8.082915 6.362187 7.187816 8.329947 4.042920 2.153132 5.011140 3.510428 4.752569 1.092560 5.048667 5.696307 6.146873 6.701007 6.892537 7.161500 8.278235 8.900797 9.339459 9.581540 10.386791 10.612944 10.967379 2.480589 4.976878 5.080635 3.715967 4.097175 0.000000 5.921577 13.375410 3.363207 4.168616 8.449542 6.727847 7.712692 8.421721 4.383604 2.143337 5.539241 2.856404 5.144502 1.093732 5.808567 5.728462 6.847431 6.784495 7.281898 7.235137 8.617026 9.470577 10.017349 10.189248 11.193764 11.354704 11.799764 2.508231 5.393560 5.930424 2.863844 3.128426 1.771495 0.000000 5.435558 13.386119 2.660441 3.757195 8.803022 5.845042 6.922436 7.681880 3.798644 2.153232 4.532824 2.816944 4.962947 1.093361 5.633848 5.818417 6.888872 7.045701 7.508137 6.407450 7.886568 9.708131 10.016396 10.567020 11.133924 11.639429 11.882726 3.066915 4.147488 4.857122 2.512011 3.610666 1.779758 1.777114 0.000000 4.911984 9.964736 3.817989 2.306683 4.498949 3.510776 3.965155 4.083278 2.695911 3.793221 3.680841 3.124382 2.136665 5.278196 3.364415 1.081441 3.854871 2.137225 3.374189 3.594402 4.236567 5.679061 5.980098 6.834759 7.343633 8.058949 8.261138 3.613176 4.321781 4.437049 4.025825 2.936934 5.883767 5.620378 5.726090 0.000000 2.783073 5.882351 5.100335 5.841479 2.690364 5.448615 4.848592 6.682224 4.739673 5.731518 5.265370 6.439149 3.418894 6.859281 2.149677 3.854885 1.081453 3.398687 2.155125 6.497881 5.708930 2.659794 2.911116 3.425215 3.804476 4.219180 4.359110 5.124110 6.307054 4.890177 7.437135 6.646144 6.627590 7.512432 7.538023 4.936303 0.000000 5.622431 8.286350 5.696997 4.720926 2.573020 5.171508 4.980212 5.305977 4.693834 5.692308 5.573023 5.383965 3.424284 7.152635 3.856264 2.158795 3.393978 1.083082 2.143928 5.353534 5.046449 3.859732 4.429519 4.909841 5.806313 6.182168 6.540878 5.115621 6.442086 6.028036 6.379766 5.005582 7.534555 7.425723 7.805977 2.479170 4.288949 0.000000 6.116899 11.918207 4.580603 2.938616 7.542865 2.131680 3.237058 2.154886 3.452679 5.173942 2.850363 4.203147 4.243537 6.270004 5.374629 4.306560 6.332451 5.435439 6.343532 1.078467 3.160547 8.365557 8.085160 9.699447 9.223660 10.672286 10.442812 5.771792 2.706031 3.813115 4.266936 4.719502 7.009080 6.877797 6.027592 3.777591 7.257206 5.832688 0.000000 5.917379 8.653191 6.505457 5.640953 5.913990 3.136330 2.101221 2.155162 5.222260 7.464266 4.478536 7.062763 4.834179 8.816388 5.095462 4.744251 5.291095 4.937330 5.198784 3.144581 1.079411 6.134127 5.284089 7.500161 6.077000 8.082547 7.447831 7.590306 5.182393 4.645956 7.624355 7.433897 9.187121 9.574180 8.894803 4.944355 5.861353 5.280155 4.174236 0.000000 4.981944 4.883324 6.905268 6.811484 2.675515 5.485073 4.392675 5.724896 5.983165 7.644292 6.068454 7.832036 4.666652 9.007290 3.988380 4.492346 3.024297 3.664293 2.801403 6.160133 4.591836 2.153291 1.083194 3.403416 2.151988 3.882240 3.387730 7.200812 7.140583 5.872679 8.781134 7.957750 9.030620 9.664980 9.533052 5.347785 3.011027 4.068327 7.124128 4.201525 0.000000 6.555164 4.890316 8.350844 8.603369 2.580943 8.622553 7.945129 9.234100 7.903109 8.506707 8.699250 9.012444 6.390767 9.640678 5.571435 6.034426 4.220936 4.827511 3.741871 9.345839 8.365011 2.143413 3.399443 1.083280 3.879112 2.158688 3.389526 7.602906 9.741910 8.551355 10.102908 8.785676 9.459223 9.967610 10.522900 6.916881 3.843700 4.938908 10.069526 8.228488 4.288499 0.000000 6.428557 2.870161 8.905288 9.117408 4.570968 7.482633 6.238451 7.699268 8.135050 9.768772 8.027159 10.129119 6.897829 11.021849 5.958511 6.917466 4.960088 6.086499 5.033733 8.238464 6.428534 3.389787 2.150480 3.878564 1.082611 3.407812 2.154858 9.315792 9.077368 7.592999 11.060831 10.328262 10.883006 11.745398 11.535756 7.810835 4.447334 6.456435 9.268737 5.806522 2.482742 4.961719 0.000000 7.729544 2.872839 10.084997 10.539544 4.524379 10.028561 9.111772 10.585964 9.651948 10.473908 10.180088 11.082994 8.179155 11.562190 7.132014 8.018835 5.782787 6.861534 5.623636 10.844190 9.511817 3.390332 3.881739 2.152942 3.408598 1.082669 2.154335 9.645637 11.256506 9.830380 12.153085 10.993508 11.258339 12.011892 12.383883 8.971616 5.063193 7.046739 11.700855 9.164988 4.964903 2.493744 4.300627 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2999171 0.0818976 0.0746932 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= 1222 RedAO= T EigKep= 1.15D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 9.45D-07 NBFU= 1216 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= 1337 1337 1337 1337 1337 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97952022991 -2045.06279378776 -0.083273557849 -2045.06270340074 0.000090387018 -2045.06332004670 -0.000616645961 -2045.06337895938 -0.000058912676 -2045.06338647877 -0.000007519388 -2045.06338722235 -0.000000743584 -2045.06338727591 -0.000000053561 -2045.06338728358 -0.000000007668 -2045.06338728372 -0.000000000140 -2045.06338728429 -0.000000000573 -2045.06338728409 0.000000000206 -2045.06338728 12 2.037770110588e+03 -1.029849949817e+04 3.470770537829e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT58088.400S Tue Jul 20 11:57:38 2021 GINC-DEPAZ11 PAULAPLA 20-Jul-2021 0 Single Point difenoconazole_RS CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0633873 RMSD=4.504e-09 Dipole=1.8835602,1.880199,0.1379854 Quadrupole=10.65051,0.2541646,-10.9046746,5.3331481,-2.0070792,6.2429008 PG=C01 [X(C19H17Cl2N3O3)] 0 1.1109372311 0.0521437199 -2.4116731169 0 -7.0218495722 -0.243341266 -1.6300556439 0 3.8127218257 0.5524690548 -1.0197048041 0 3.9715774084 0.112048035 1.189982919 0 -2.1653489574 1.6135472783 1.18001902 0 2.5448842978 -2.4245537655 0.722401828 0 1.2455393927 -2.7977611545 0.5659145745 0 2.0152276635 -3.4405972475 2.5887795145 0 3.1682255589 -0.1258510487 0.0349015365 0 4.3410728798 1.7680976889 -0.4408637835 0 3.2309116623 -1.6299089592 -0.2820835748 0 4.7666923302 1.2938974467 0.9536712179 0 1.734957006 0.3724913206 0.2769056231 0 5.4504455117 2.3042099491 -1.315002305 0 0.7609013409 0.4581912505 -0.7258584677 0 1.3334695128 0.7056386949 1.5751306896 0 -0.5432912448 0.8604662585 -0.4610153147 0 0.0354637278 1.0994283382 1.8728632366 0 -0.9017902977 1.1695997679 0.8485917488 0 2.9809438316 -2.8106501552 1.9356544308 0 0.9769118796 -3.4045598755 1.7078910628 0 -3.2683595532 1.1462354529 0.4783761385 0 -3.4698357956 -0.2161007213 0.2648854038 0 -4.206433477 2.084682552 0.0629903145 0 -4.6229340228 -0.6432688517 -0.3867334852 0 -5.366805122 1.6602362155 -0.5811161241 0 -5.558179524 0.3006075183 -0.8022247974 0 3.5249404638 2.4950979957 -0.3592922982 0 4.2801526472 -1.9212607359 -0.3136487742 0 2.7697447473 -1.8340925876 -1.2448883439 0 5.8217362705 1.008340054 0.9829301234 0 4.5623910702 2.0356556486 1.7287937593 0 5.065880401 2.5731606469 -2.3016440889 0 5.879479738 3.2008135783 -0.8586250053 0 6.2410266909 1.5580758331 -1.4320616988 0 2.0614303413 0.636655327 2.3718923398 0 -1.2683362712 0.924072825 -1.2608929799 0 -0.2582436529 1.3444090034 2.8861679481 0 3.9823293746 -2.6149262726 2.2849535165 0 0.0089305218 -3.8376966386 1.9092170477 0 -2.7328824989 -0.9358779155 0.5997438043 0 -4.0266688335 3.1373667329 0.2447498947 0 -4.7911263255 -1.6985358556 -0.5604265153 0 -6.1043534129 2.381822001 -0.909000588