Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization etaconazole_RS CONF54 octanol EM64L-G16RevC.01 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615438/Gau-14585.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615438/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/octanol/CONF54/op #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 etaconazole_RS CONF54 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7331 1.7276 1.398 1.4286 1.3924 1.4172 1.3346 1.439 1.3365 1.3076 1.31 1.3482 1.5364 1.5299 1.5232 1.5205 1.0942 1.0898 1.0958 1.0888 1.0896 1.3944 1.392 1.5209 1.093 1.0947 1.0902 1.0919 1.0917 1.3871 1.3846 1.0806 1.3834 1.0813 1.3831 1.0811 1.0793 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.8421 106.2284 121.7907 109.8181 128.2691 102.5893 102.4718 106.6986 109.3147 109.5587 107.7937 112.1487 111.1883 102.0415 110.2572 108.3963 114.5349 111.3591 109.8677 102.5024 108.502 111.2498 114.2327 111.8666 108.3725 111.7502 108.3477 108.705 110.7698 109.3316 107.8331 123.045 119.8442 117.0467 112.4996 108.4365 109.6958 109.4329 109.9791 106.6116 110.7718 111.4835 112.2533 107.4416 107.0975 107.5516 121.9058 116.1324 121.9577 122.2498 119.4638 118.2861 118.967 120.2651 120.7679 118.8682 120.1335 120.9982 110.1262 123.0742 126.7957 119.1503 119.9418 120.907 114.9936 121.7299 123.2746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -9.7159 -126.025 111.9046 -12.1425 109.9514 -129.7497 29.4725 146.7918 -90.4922 -36.1445 -157.3112 83.5616 -176.5795 -0.2848 82.0427 -155.6436 -38.7121 -93.516 28.7978 145.7293 0.3422 179.6676 176.3303 -4.3443 0.1446 -179.3632 -0.2325 -179.5266 0.0517 179.551 -63.3115 175.7727 57.0775 -178.9224 60.1619 -58.5334 57.7742 -63.1415 178.1633 -167.248 15.7506 -48.9642 134.0344 71.8094 -105.1919 28.9462 146.0923 -90.329 -90.1667 26.9794 150.558 144.4079 -98.446 25.1326 170.9791 49.8026 -66.2636 -74.6332 164.1903 48.1241 51.5696 -69.6069 174.3269 1.4553 -177.7794 178.535 -0.6997 177.7182 -2.0973 0.5403 -179.2753 -178.8632 -59.2732 61.4709 -58.258 61.332 -177.9239 58.5388 178.1288 -61.1271 -178.8928 1.0277 0.3835 -179.6959 -0.0676 -179.9845 179.75 -0.1669 179.7955 0.1218 -0.1246 -179.7983 -179.9469 -0.2758 -0.0307 179.6404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2040.7142783031 36 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= 568 RedAO= T EigKep= 2.19D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.62D-07 NBFU= 565 Berny optimization. local minimum Step number 31 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00240 0.00342 0.00531 0.00713 0.01126 0.01397 0.01554 0.01756 0.02217 0.02266 0.02284 0.02287 0.02300 0.02308 0.02381 0.02643 0.02659 0.03529 0.03760 0.04000 0.04211 0.04585 0.04937 0.05205 0.05478 0.05535 0.05640 0.05651 0.06347 0.06427 0.07552 0.07780 0.08341 0.09431 0.09829 0.11003 0.11352 0.11819 0.12323 0.13160 0.15236 0.15837 0.15987 0.15995 0.16006 0.16019 0.16023 0.16037 0.16154 0.16353 0.18514 0.21044 0.22060 0.22448 0.23115 0.23356 0.23904 0.24769 0.25041 0.25359 0.25924 0.26740 0.28985 0.29881 0.30389 0.30745 0.31292 0.32642 0.34090 0.34162 0.34278 0.34384 0.34495 0.34607 0.34690 0.34783 0.34883 0.34945 0.35373 0.35839 0.35867 0.36120 0.36139 0.36271 0.36756 0.38969 0.39598 0.41975 0.42728 0.43792 0.44689 0.45939 0.47898 0.48420 0.49007 0.50029 0.53435 0.56424 0.58110 0.61438 0.64008 -2.77948132e-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 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 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 3.33715 3.32866 2.66734 2.74093 2.67225 2.72021 2.57029 2.74339 2.54492 2.49629 2.50241 2.57416 2.90764 2.91264 2.92289 2.87284 2.06952 2.05969 2.06671 2.05664 2.05779 2.64674 2.64289 2.89142 2.06869 2.07022 2.06581 2.06904 2.06866 2.63207 2.62675 2.04422 2.62427 2.04386 2.62390 2.04521 2.03901 2.03986 1.88169 1.85276 2.12835 1.91168 2.24013 1.79260 1.79595 1.83156 1.90119 1.93388 1.86603 1.96379 1.96127 1.80092 1.89722 1.89491 2.01394 1.92537 1.92452 1.82326 1.87408 1.91962 1.97655 1.95313 1.91329 1.97051 1.88545 1.90614 1.90439 1.88833 1.90847 2.16598 2.07233 2.04367 1.95881 1.88655 1.89375 1.91862 1.93178 1.87167 1.93186 1.93955 1.94908 1.88139 1.87793 1.88125 2.13444 2.02013 2.12847 2.13543 2.06681 2.08093 2.07153 2.10148 2.11016 2.06799 2.10511 2.11008 1.92320 2.14173 2.21826 2.07532 2.08880 2.11905 2.00131 2.12688 2.15497 -0.59530 -2.58842 1.52866 0.30176 2.44806 -1.74128 0.65184 2.66946 -1.45246 -0.44941 -2.55289 1.64940 -3.07209 -0.00746 1.37772 -2.79796 -0.72381 -1.67134 0.43616 2.51032 0.00844 -3.13222 3.06674 -0.07391 0.00428 -3.13026 -0.00539 3.13522 0.00056 3.13496 -1.30135 2.88516 0.81033 3.01128 0.91461 -1.16023 0.84846 -1.24821 2.96014 -2.90441 0.29140 -0.86004 2.33577 1.24740 -1.83998 0.09061 2.12427 -1.98562 -1.97600 0.05766 2.23096 2.11203 -2.13750 0.03580 3.02358 0.90488 -1.11939 -1.24738 2.91711 0.89284 0.94822 -1.17048 3.08844 0.01048 -3.11168 3.09867 -0.02349 3.11045 -0.02429 0.01928 -3.11546 -3.14027 -1.05031 1.05102 -1.04007 1.04989 -3.13196 1.02435 3.11431 -1.06754 -3.11110 0.02460 0.01226 -3.13523 -0.00390 -3.14158 3.13078 -0.00689 3.14000 0.00424 0.00434 -3.13142 3.13915 -0.00832 -0.00637 3.12934 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00003 -0.00000 -0.00004 -0.00000 -0.00002 0.00001 0.00004 -0.00000 0.00013 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 0.00010 -0.00008 -0.00004 -0.00006 -0.00003 -0.00005 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00002 0.00012 0.00009 0.00008 0.00006 -0.00007 -0.00005 -0.00004 -0.00002 -0.00010 -0.00009 -0.00010 -0.00011 -0.00010 -0.00011 -0.00012 -0.00011 -0.00011 -0.00006 -0.00005 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00003 0.00003 -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 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00010 0.00012 0.00013 0.00012 0.00009 0.00009 0.00009 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 0.00013 0.00009 0.00010 0.00006 -0.00007 -0.00006 -0.00004 -0.00003 -0.00011 -0.00010 -0.00011 -0.00012 -0.00011 -0.00012 -0.00013 -0.00012 -0.00012 -0.00006 -0.00006 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00004 0.00004 0.00003 0.00003 3.33714 3.32865 2.66733 2.74092 2.67225 2.72022 2.57029 2.74340 2.54492 2.49629 2.50240 2.57416 2.90764 2.91265 2.92289 2.87284 2.06952 2.05969 2.06671 2.05664 2.05779 2.64674 2.64289 2.89141 2.06869 2.07022 2.06581 2.06904 2.06866 2.63207 2.62675 2.04422 2.62428 2.04386 2.62390 2.04521 2.03901 2.03986 1.88171 1.85276 2.12835 1.91168 2.24013 1.79260 1.79596 1.83157 1.90118 1.93388 1.86606 1.96380 1.96125 1.80092 1.89719 1.89491 2.01396 1.92537 1.92453 1.82325 1.87409 1.91962 1.97656 1.95313 1.91328 1.97049 1.88544 1.90614 1.90441 1.88835 1.90847 2.16598 2.07233 2.04367 1.95883 1.88652 1.89375 1.91862 1.93177 1.87166 1.93187 1.93955 1.94908 1.88140 1.87792 1.88124 2.13444 2.02013 2.12847 2.13543 2.06681 2.08093 2.07153 2.10148 2.11016 2.06799 2.10511 2.11008 1.92320 2.14173 2.21825 2.07532 2.08880 2.11905 2.00131 2.12688 2.15497 -0.59523 -2.58838 1.52874 0.30166 2.44797 -1.74137 0.65183 2.66946 -1.45247 -0.44946 -2.55296 1.64934 -3.07210 -0.00744 1.37774 -2.79794 -0.72379 -1.67137 0.43614 2.51029 0.00844 -3.13225 3.06678 -0.07390 0.00424 -3.13026 -0.00541 3.13523 0.00060 3.13496 -1.30121 2.88531 0.81046 3.01140 0.91474 -1.16011 0.84858 -1.24808 2.96025 -2.90450 0.29134 -0.86012 2.33572 1.24734 -1.84001 0.09071 2.12437 -1.98552 -1.97588 0.05778 2.23108 2.11212 -2.13741 0.03589 3.02351 0.90481 -1.11944 -1.24745 2.91704 0.89278 0.94817 -1.17053 3.08840 0.01060 -3.11159 3.09877 -0.02343 3.11038 -0.02434 0.01924 -3.11549 -3.14039 -1.05041 1.05092 -1.04019 1.04978 -3.13208 1.02422 3.11419 -1.06766 -3.11116 0.02454 0.01223 -3.13526 -0.00391 -3.14157 3.13076 -0.00690 3.13998 0.00422 0.00432 -3.13145 3.13919 -0.00827 -0.00635 3.12937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000738 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.645144e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7659 1.7614 1.4115 1.4504 1.4141 1.4395 1.3601 1.4517 1.3467 1.321 1.3242 1.3622 1.5387 1.5413 1.5467 1.5202 1.0951 1.0899 1.0937 1.0883 1.0889 1.4006 1.3986 1.5301 1.0947 1.0955 1.0932 1.0949 1.0947 1.3928 1.39 1.0818 1.3887 1.0816 1.3885 1.0823 1.079 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 107.8127 106.1552 121.9453 109.5313 128.3502 102.7081 102.9006 104.9409 108.9304 110.8034 106.9158 112.517 112.3724 103.1849 108.7029 108.5705 115.3903 110.3158 110.2668 104.4648 107.3769 109.9863 113.248 111.9061 109.6234 112.9017 108.0281 109.2136 109.1136 108.1936 109.3472 124.1017 118.7358 117.0938 112.2314 108.0911 108.5038 109.9286 110.6828 107.2386 110.6876 111.1279 111.6741 107.7957 107.5975 107.7876 122.2942 115.7447 121.9525 122.3509 118.4195 119.2284 118.69 120.4059 120.9032 118.4869 120.614 120.8988 110.1914 122.7118 127.0968 118.9069 119.6795 121.4128 114.6665 121.8614 123.4709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -34.1081 -148.3058 87.586 17.2899 140.2634 -99.7679 37.3475 152.9491 -83.2197 -25.7491 -146.27 94.5035 -176.0179 -0.4276 78.9377 -160.3114 -41.4711 -95.7607 24.9902 143.8306 0.4836 -179.4628 175.7115 -4.2349 0.2452 -179.3505 -0.3086 179.6348 0.0319 179.6202 -74.562 165.3077 46.4284 172.5335 52.4032 -66.4761 48.6132 -71.517 169.6036 -166.4104 16.696 -49.2766 133.8298 71.4707 -105.4229 5.1917 121.7115 -113.7675 -113.2163 3.3035 127.8245 121.0103 -122.4699 2.0511 173.2381 51.8459 -64.1362 -71.4696 167.1382 51.1561 54.329 -67.0633 176.9547 0.6004 -178.2863 177.5408 -1.3458 178.2156 -1.3916 1.1047 -178.5025 -179.9245 -60.1785 60.2191 -59.5916 60.1544 -179.448 58.6909 178.4369 -61.1655 -178.2527 1.4094 0.7025 -179.6354 -0.2237 -179.999 179.3804 -0.3949 179.909 0.2431 0.2486 -179.4172 179.8601 -0.4766 -0.3652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0442666434 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326023 0.000000 4.511466 6.635789 0.000000 2.964600 6.739927 2.238718 0.000000 4.310580 6.543699 2.890426 3.648811 0.000000 5.564585 7.318144 3.020967 4.404309 1.334578 0.000000 5.695744 6.355299 4.601191 5.658443 2.169584 2.239850 0.000000 3.150529 6.051697 1.397992 1.392416 2.463765 3.197991 4.356926 0.000000 5.066325 7.451401 1.428554 2.294232 4.226381 4.313586 6.023519 2.313202 0.000000 4.078047 7.118393 2.295422 1.417236 4.631884 5.114780 6.553110 2.247302 1.523243 0.000000 3.415816 6.735160 2.394985 2.367919 1.439041 2.423934 3.568951 1.536448 3.452123 3.524451 0.000000 2.739082 4.522910 2.393121 2.426051 2.943849 3.818305 4.228341 1.529910 3.326504 3.080146 2.529919 0.000000 6.078174 8.898714 2.420096 3.146035 4.722042 4.561272 6.598588 3.308588 1.520512 2.560418 3.946899 4.610357 0.000000 7.121646 9.922403 3.773001 4.168973 6.234569 6.063809 8.102766 4.621226 2.528854 3.216085 5.388512 5.814571 1.520922 0.000000 1.733076 3.975222 3.703178 2.995962 3.738875 4.848156 4.828411 2.571332 4.475846 3.829373 3.235837 1.394444 5.738501 6.862734 0.000000 4.001437 3.979000 2.714949 3.582553 3.404151 3.928808 4.111173 2.529364 3.705968 3.860605 3.483304 1.391953 5.054348 6.218943 2.376388 0.000000 2.654291 2.688286 4.814975 4.333183 4.709737 5.762991 5.289137 3.850279 5.601747 4.997442 4.485758 2.432305 6.958098 8.039545 1.387108 2.762329 0.000000 4.496828 2.698711 4.093175 4.762557 4.442770 5.001334 4.632042 3.821245 4.999860 5.022128 4.667788 2.431339 6.397363 7.489930 2.765790 1.384576 2.406795 0.000000 4.429150 5.918596 3.946429 4.576860 1.336464 2.185556 1.310005 3.371174 5.333973 5.617476 2.497860 3.271885 5.991609 7.492873 3.737846 3.534928 4.377428 4.200709 0.000000 3.950502 1.727609 4.955197 5.050263 4.993979 5.815209 5.190938 4.324197 5.804614 5.487349 5.065275 2.795324 7.225486 8.301001 2.386770 2.383130 1.383428 1.383142 4.572433 0.000000 6.213481 7.167074 4.071116 5.497678 2.061937 1.307583 1.348151 4.195732 5.428241 6.223892 3.448819 4.432104 5.784610 7.267828 5.339151 4.267258 6.000569 5.054672 2.072783 5.864512 0.000000 5.754184 7.400253 2.055382 3.195692 4.939223 4.900150 6.503843 3.099759 1.094184 2.175219 4.355509 3.748936 2.154072 2.712654 4.931613 3.772625 5.876102 4.931156 5.943853 5.861243 5.882384 0.000000 4.619099 8.066178 3.223453 2.043658 5.455999 5.921888 7.475609 3.168133 2.206964 1.089818 4.228555 4.095479 2.687183 2.913440 4.689787 4.944068 5.871068 6.079017 6.503511 6.464875 7.101824 2.817092 0.000000 4.046164 6.468695 2.823564 2.082047 5.161010 5.707569 6.895668 2.716542 2.182716 1.095755 4.170131 2.991970 3.459047 3.940858 3.586431 3.602874 4.541528 4.556096 5.971664 4.944698 6.690281 2.371603 1.772336 0.000000 2.743935 6.663632 3.338251 2.639027 2.059799 3.265774 3.904177 2.175463 4.273195 3.999559 1.088808 2.808427 4.805637 6.165524 3.019319 3.958390 4.242525 4.961595 2.660469 5.064299 4.097157 5.198351 4.604309 4.561381 0.000000 4.193206 7.798974 2.625019 2.605103 2.064916 2.594760 4.191156 2.157872 3.410346 3.623826 1.089639 3.468007 3.466204 4.885220 4.225105 4.378250 5.524546 5.641939 3.286441 6.112365 3.795045 4.414709 4.118946 4.484066 1.760534 0.000000 6.707284 9.148208 2.578911 3.899742 4.600095 4.134656 6.268918 3.703419 2.134887 3.464643 4.137199 4.956540 1.092987 2.148013 6.205372 5.192675 7.374238 6.532502 5.866329 7.499573 5.287686 2.529676 3.747113 4.286789 5.118802 3.622801 0.000000 5.739893 9.155692 2.725828 2.892968 4.462949 4.439369 6.486324 3.221651 2.152269 2.726922 3.520572 4.689803 1.094691 2.156223 5.680779 5.378265 6.995679 6.747959 5.772446 7.441071 5.732929 3.057044 2.696283 3.785132 4.259409 2.828140 1.754160 0.000000 7.925482 10.921058 4.571192 4.974243 6.768326 6.485091 8.629452 5.413623 3.474608 4.180599 5.960511 6.710847 2.162819 1.090188 7.764824 7.142347 8.987519 8.447788 8.073528 9.276686 7.701061 3.722354 3.786669 4.981542 6.735040 5.293530 2.480777 2.491673 0.000000 7.667691 9.909470 4.057667 4.770087 6.718301 6.455830 8.432449 5.079471 2.794722 3.641723 6.006360 6.089018 2.172954 1.091862 7.201090 6.271327 8.265911 7.459147 7.918928 8.365615 7.568935 2.529061 3.490115 4.127744 6.846517 5.625454 2.511679 3.073497 1.759045 0.000000 6.853184 9.936590 4.171185 4.003766 6.644990 6.674576 8.616837 4.758110 2.823086 2.960690 5.617503 5.893518 2.182336 1.091698 6.772849 6.446427 7.949137 7.669266 7.870608 8.333397 7.907000 3.070120 2.329774 3.615770 6.247366 5.165389 3.073356 2.530627 1.755028 1.761502 0.000000 4.876503 4.820520 2.331628 3.849545 3.414826 3.562264 4.086903 2.712743 3.335280 3.908925 3.643538 2.141205 4.576033 5.735798 3.362308 1.080552 3.842721 2.121928 3.749587 3.354665 3.924894 3.249948 4.988241 3.778701 4.362647 4.362744 4.534023 5.046045 6.616804 5.686883 6.123467 0.000000 2.766329 2.837937 5.787653 5.020866 5.517750 6.655018 6.037079 4.716134 6.511801 5.747063 5.230237 3.407550 7.840025 8.881983 2.145953 3.843597 1.081287 3.388722 5.089152 2.147913 6.863235 6.826602 6.518749 5.267211 4.797167 6.249558 8.319467 7.801282 9.823800 9.153238 8.703239 4.924004 0.000000 5.577782 2.859645 4.692091 5.669344 5.104467 5.444366 4.979783 4.671205 5.568711 5.783520 5.503393 3.404486 6.934435 7.977896 3.846803 2.142108 3.390082 1.081070 4.813164 2.149874 5.332394 5.328310 6.848168 5.288644 5.896403 6.430176 6.951081 7.399324 8.927254 7.819841 8.241691 2.439396 4.287489 0.000000 3.819009 5.430143 4.486795 4.664131 2.127265 3.212430 2.138833 3.619280 5.804842 5.818207 2.826770 3.247012 6.583265 8.046727 3.286902 3.688951 3.784889 4.141014 1.079265 4.175144 3.131541 6.439415 6.681200 6.071714 2.583936 3.738189 6.605811 6.307769 8.682504 8.506665 8.298195 4.182902 4.328428 4.871959 0.000000 7.273713 7.864862 4.759578 6.401052 3.101807 2.087689 2.139716 5.102879 6.040064 7.001547 4.435671 5.356598 6.275502 7.698501 6.331077 5.018644 6.931627 5.738378 3.114517 6.657213 1.079119 6.385115 7.868221 7.471599 5.141174 4.656978 5.618402 6.309487 8.056392 7.916766 8.441501 4.514579 7.818619 5.844134 4.144497 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3425525 0.1944768 0.1623008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382839 0.000000 4.590392 6.700256 0.000000 3.054137 6.815685 2.240802 0.000000 4.222907 6.517963 3.030151 3.678601 0.000000 5.494824 7.098762 3.158642 4.491806 1.360140 0.000000 5.455428 6.230983 4.847659 5.695974 2.190491 2.258864 0.000000 3.215561 6.101968 1.411493 1.414094 2.492697 3.222904 4.416913 0.000000 5.026683 7.060717 1.450438 2.361508 4.434266 4.599962 6.239352 2.312712 0.000000 4.088517 7.050153 2.349373 1.439474 4.740076 5.297529 6.681466 2.281336 1.546724 0.000000 3.483438 6.824104 2.401861 2.373459 1.451740 2.459077 3.602409 1.538658 3.603941 3.580801 0.000000 2.779045 4.562339 2.431721 2.458582 2.921820 3.716255 4.208702 1.541303 3.096411 3.042604 2.558988 0.000000 6.374866 8.508775 2.414340 3.447078 5.312156 5.213434 7.161581 3.531427 1.520243 2.592290 4.496094 4.545610 0.000000 7.273020 9.182614 3.785941 4.427963 6.769344 6.709821 8.592502 4.772182 2.532270 3.214211 5.890349 5.595002 1.530071 0.000000 1.765942 4.012476 3.749364 3.049701 3.662983 4.709780 4.659365 2.599602 4.257240 3.778434 3.286597 1.400593 5.738222 6.665468 0.000000 4.047113 4.015192 2.741593 3.608363 3.414541 3.777684 4.187541 2.530670 3.358401 3.813391 3.506099 1.398559 4.723746 5.707575 2.387865 0.000000 2.682406 2.719571 4.861629 4.388638 4.633075 5.573740 5.086001 3.879675 5.299127 4.924525 4.547203 2.442626 6.811735 7.634255 1.392833 2.775540 0.000000 4.544540 2.729967 4.123063 4.799757 4.433497 4.796997 4.647522 3.832980 4.598977 4.953521 4.708578 2.443074 5.970216 6.803206 2.781304 1.390015 2.422077 0.000000 4.217969 5.969066 4.158952 4.583219 1.346714 2.210970 1.324216 3.428478 5.507016 5.700475 2.519387 3.309657 6.530263 7.941119 3.643097 3.692381 4.299763 4.338995 0.000000 3.984647 1.761449 4.989233 5.092944 4.941450 5.593501 5.068900 4.340615 5.419157 5.401284 5.116341 2.800923 6.890223 7.675335 2.392828 2.387719 1.388706 1.388510 4.598200 0.000000 6.054173 6.896736 4.285601 5.578782 2.094151 1.320979 1.362187 4.244234 5.704445 6.406781 3.492300 4.346190 6.401438 7.862879 5.155625 4.177792 5.750403 4.875880 2.101083 5.612530 0.000000 5.337424 6.489643 2.077223 3.114595 4.922446 5.022099 6.468213 2.886914 1.095143 2.183554 4.301341 3.145555 2.159602 2.739957 4.283009 3.019480 5.084458 4.063878 5.846433 4.973026 5.968161 0.000000 4.748687 8.086075 3.132057 2.048706 5.496338 6.030483 7.545761 3.152109 2.216114 1.089940 4.218275 4.084808 2.655834 2.990264 4.729016 4.896725 5.902975 6.041522 6.530475 6.455746 7.217992 2.952657 0.000000 3.920243 6.455234 3.066410 2.084308 5.306994 5.945563 7.073326 2.826683 2.202421 1.093657 4.245563 3.040873 3.379265 3.693199 3.514247 3.729172 4.456745 4.633576 6.088644 4.924032 6.934498 2.335300 1.784573 0.000000 2.818434 6.872848 3.321533 2.551485 2.066388 3.308090 3.926643 2.156056 4.341077 3.951587 1.088329 2.884156 5.306638 6.608435 3.135593 4.054805 4.398676 5.102257 2.662944 5.223499 4.141061 5.033684 4.511680 4.494619 0.000000 4.352591 7.859531 2.531471 2.651022 2.081782 2.647758 4.229302 2.144651 3.652254 3.726080 1.088935 3.475615 4.185446 5.622827 4.298660 4.332972 5.595737 5.620290 3.305430 6.135361 3.852500 4.525978 4.134584 4.593661 1.776367 0.000000 6.982806 8.655728 2.571155 4.174951 5.274911 4.899485 6.934056 3.913882 2.131454 3.498276 4.728222 4.854259 1.094705 2.163637 6.166551 4.782396 7.170082 6.003491 6.494638 7.079914 6.016929 2.514062 3.710506 4.244574 5.671982 4.388432 0.000000 6.363980 9.130508 2.676654 3.323093 5.222370 5.187057 7.219725 3.592612 2.137382 2.759973 4.265690 4.870412 1.095512 2.173780 5.993904 5.286181 7.197594 6.611211 6.510737 7.442704 6.461862 3.052291 2.545468 3.740834 5.005687 3.731681 1.763330 0.000000 8.241627 10.225264 4.579138 5.304602 7.468710 7.288941 9.297628 5.642920 3.480206 4.184472 6.614765 6.575433 2.172087 1.093182 7.684665 6.669618 8.686357 7.790651 8.700176 8.714006 8.463108 3.750858 3.817072 4.740845 7.364055 6.202356 2.506171 2.512301 0.000000 7.549898 8.794704 4.086615 4.923570 7.109907 7.000570 8.763985 5.110594 2.800613 3.631713 6.363969 5.664108 2.178897 1.094888 6.733978 5.545444 7.539384 6.486230 8.194878 7.411108 8.048704 2.558924 3.640224 3.855030 7.114434 6.240654 2.517173 3.087048 1.767890 0.000000 6.984320 9.263940 4.165040 4.229627 7.086422 7.222394 9.007990 4.878099 2.809084 2.924119 6.041505 5.684276 2.185558 1.094686 6.580041 5.992127 7.567967 7.057331 8.222360 7.761388 8.404319 3.089250 2.433458 3.283053 6.607015 5.812607 3.084215 2.543237 1.765495 1.769014 0.000000 4.912229 4.867629 2.327304 3.845522 3.455484 3.437878 4.283200 2.684531 2.992213 3.872029 3.627574 2.136868 4.142374 5.180054 3.367597 1.081754 3.857229 2.137938 3.977814 3.368013 3.928798 2.613292 4.898234 3.979495 4.408925 4.245299 3.995763 4.781874 6.057660 4.986867 5.645210 0.000000 2.786236 2.862277 5.837012 5.083438 5.423061 6.460218 5.764808 4.750752 6.228735 5.674591 5.298186 3.419008 7.742856 8.513614 2.152826 3.857089 1.081566 3.403283 4.949760 2.154318 6.578120 6.046133 6.576008 5.134431 4.960047 6.349565 8.166768 8.078145 9.576082 8.438348 8.353768 4.938755 0.000000 5.626454 2.880025 4.722079 5.705843 5.117931 5.237304 5.064113 4.683562 5.148549 5.720470 5.542813 3.420237 6.393153 7.155653 3.863546 2.153064 3.403942 1.082278 5.009379 2.154689 5.173531 4.471607 6.796958 5.406655 6.038907 6.388037 6.279138 7.134167 8.094719 6.708647 7.520043 2.469420 4.299627 0.000000 3.563168 5.683247 4.687028 4.627847 2.132704 3.237427 2.154394 3.679696 5.914411 5.841726 2.840950 3.367141 7.058917 8.402704 3.268854 3.975207 3.839814 4.462042 1.078998 4.388915 3.159701 6.247901 6.659761 6.110940 2.570988 3.743052 7.163844 7.017778 9.223380 8.665154 8.557677 4.505360 4.295586 5.254921 0.000000 7.104260 7.472405 4.972880 6.497867 3.135247 2.101331 2.154684 5.147239 6.342697 7.211364 4.480978 5.239366 6.897276 8.332424 6.113025 4.865514 6.617692 5.464548 3.142956 6.313940 1.079448 6.535246 8.012075 7.752031 5.189237 4.722449 6.358909 7.005835 8.854906 8.462409 8.977455 4.459144 7.466859 5.568627 4.173206 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3031993 0.2025759 0.1688545 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2018.5977762630 36 36 36 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 -0.0436249771 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 589 A 568 A 568 910 589 85 85 2023.9783765463 36 36 36 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 -0.0442137034 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 589 A 568 A 568 910 589 85 85 2016.7673139616 36 36 36 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 -0.0437053320 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 589 A 568 A 568 910 589 85 85 2019.9327324944 36 36 36 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 -0.0437422847 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 589 A 568 A 568 910 589 85 85 2020.8098876118 36 36 36 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 -0.0438447602 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 589 A 568 A 568 910 589 85 85 2025.3058581279 36 36 36 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 -0.0441297204 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 589 A 568 A 568 910 589 85 85 2024.2230222372 36 36 36 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 -0.0440400367 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 589 A 568 A 568 910 589 85 85 2027.9296184940 36 36 36 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 -0.0442989110 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 589 A 568 A 568 910 589 85 85 2026.0310782686 36 36 36 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 -0.0441323526 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 589 A 568 A 568 910 589 85 85 2027.2693067558 36 36 36 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 -0.0441998841 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 589 A 568 A 568 910 589 85 85 2026.6963390670 36 36 36 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 -0.0441444759 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 589 A 568 A 568 910 589 85 85 2026.2618615746 36 36 36 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 -0.0440993283 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 589 A 568 A 568 910 589 85 85 2026.3751133654 36 36 36 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 -0.0440856092 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 589 A 568 A 568 910 589 85 85 2025.2345418846 36 36 36 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 -0.0439941807 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 589 A 568 A 568 910 589 85 85 2027.0154903483 36 36 36 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 -0.0441494411 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 589 A 568 A 568 910 589 85 85 2027.1456485349 36 36 36 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 -0.0441697324 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 589 A 568 A 568 910 589 85 85 2026.8301483435 36 36 36 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 -0.0441495992 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 589 A 568 A 568 910 589 85 85 2027.1115624074 36 36 36 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 -0.0441763126 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 589 A 568 A 568 910 589 85 85 2027.0011977941 36 36 36 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 -0.0441691591 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 589 A 568 A 568 910 589 85 85 2026.8589911860 36 36 36 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 -0.0441593377 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 589 A 568 A 568 910 589 85 85 2026.9722679159 36 36 36 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 -0.0441733699 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 589 A 568 A 568 910 589 85 85 2026.9093193662 36 36 36 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 -0.0441668683 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 589 A 568 A 568 910 589 85 85 2026.9392115802 36 36 36 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 -0.0441704306 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 589 A 568 A 568 910 589 85 85 2027.0709366611 36 36 36 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 -0.0441836365 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 589 A 568 A 568 910 589 85 85 2027.0284764239 36 36 36 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 -0.0441786521 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 589 A 568 A 568 910 589 85 85 2026.9256257935 36 36 36 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 -0.0441684836 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 589 A 568 A 568 910 589 85 85 2027.0636401193 36 36 36 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 -0.0441814785 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 589 A 568 A 568 910 589 85 85 2027.0426613421 36 36 36 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 -0.0441782857 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 589 A 568 A 568 910 589 85 85 2027.0424433613 36 36 36 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 -0.0441758861 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 589 A 568 A 568 910 589 85 85 2027.0237030663 36 36 36 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 -0.0441743165 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= 568 RedAO= T EigKep= 2.20D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.89D-07 NBFU= 565 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44713514662 -1777.64507094944 -0.197935802811 -1777.91159985005 -0.266528900611 -1777.92554911085 -0.013949260800 -1777.93722791111 -0.011678800262 -1777.93761538898 -0.000387477874 -1777.93765855193 -0.000043162946 -1777.93766159323 -0.000003041304 -1777.93766185828 -0.000000265049 -1777.93766188700 -0.000000028718 -1777.93766188927 -0.000000002269 -1777.93766188974 -0.000000000468 -1777.93766189006 -0.000000000327 -1777.93766188980 0.000000000269 -1777.93766188985 -0.000000000053 -1777.93766189 15 1.772894298312e+03 -8.266940555296e+03 2.675443477520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. -1.13011430e+00 -1.71017653e+00 -9.78686369e-02 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 17 17 8 8 7 7 7 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 -0.001732308 -0.003969433 0.015182992 0.014080831 -0.004163798 -0.004448089 -0.000398750 0.010949293 -0.010220596 -0.003881493 -0.004402739 0.014316213 0.000130837 -0.008737781 0.008989060 -0.016727915 0.004411328 -0.007214252 0.012230049 0.008327496 -0.003589213 0.010892922 0.004855220 0.002680731 -0.008373420 -0.005531743 -0.004342071 -0.006966831 -0.010679276 -0.005415759 -0.004516843 -0.001339606 0.008342346 0.000693323 -0.000297188 -0.001198373 -0.002443656 0.002558775 0.001217702 -0.003446983 -0.001975747 -0.000799636 0.001916650 0.001332634 -0.005571047 -0.002007685 0.002119660 -0.004095011 0.003050298 -0.002640270 0.002812540 0.000191045 0.001454026 -0.004872772 0.010328870 -0.008745177 0.010678664 -0.006945353 0.002215702 0.002303623 -0.000140760 0.014162018 -0.011318985 0.000977700 0.000431609 -0.000118999 0.000072940 0.001199485 0.000709437 0.002133334 0.000958493 0.000096786 0.000726133 -0.001136660 -0.001139822 -0.000803498 -0.001310320 -0.002053686 0.001473896 0.000920311 -0.000844827 0.001789749 -0.000228553 0.000992213 -0.001929762 0.001281378 0.000399698 0.000440921 -0.000346855 -0.002301142 0.000574190 -0.001580464 0.001111889 -0.001825838 0.000506219 0.000829958 0.000292616 -0.000266725 0.000264082 0.000868390 0.000053110 -0.000873402 -0.000620659 -0.000766740 -0.000175551 -0.000102938 0.000382318 -0.000334696 0.016727915 0.005373951 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.94290620286 -1777.94291039957 -0.000004196710 -1777.94291042538 -0.000000025807 -1777.94291043561 -0.000000010230 -1777.94291043752 -0.000000001909 -1777.94291043768 -0.000000000165 -1777.94291043781 -0.000000000123 -1777.94291043760 0.000000000202 -1777.94291044 8 1.772212051692e+03 -8.238974800125e+03 2.661844748738e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT216966.500S Sat Aug 28 19:45:46 2021 -1.31666562e+00 -1.63956555e+00 1.60638141e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9429104 8.344E-9 2.703E-6 1.5530095,-7.8963847,6.3433752,1.3340497,4.1579215,1.4184394 C01 [X(C14H15Cl2N3O2)] -1.4554044 -1.5168359 -0.1691005 0.000000676 -0.000008981 -0.000003449 -0.000002468 0.000001107 -0.000004648 -0.000000716 -0.000001445 0.000002389 0.000001038 -0.000002850 0.000000566 0.000001772 -0.000000492 -0.000004676 0.000000826 0.000004083 0.000007410 0.000000241 0.000001407 0.000006793 -0.000002826 0.000003060 -0.000000041 -0.000002417 0.000006559 -0.000002303 0.000001469 -0.000005279 -0.000000209 0.000001226 -0.000003549 0.000002327 0.000003009 -0.000001277 -0.000001925 0.000000681 0.000000585 0.000001921 -0.000001314 0.000007271 0.000001810 0.000001826 -0.000001452 -0.000001179 -0.000003129 -0.000000119 -0.000000570 -0.000000928 -0.000001020 -0.000002668 -0.000000733 0.000000728 -0.000002328 0.000002863 -0.000002756 0.000001105 -0.000000138 0.000000105 -0.000005575 0.000002368 -0.000004664 -0.000003279 0.000000798 0.000002390 0.000000573 -0.000001494 -0.000002345 0.000000368 -0.000001668 -0.000000015 -0.000000923 0.000001050 -0.000002716 0.000000988 0.000002432 -0.000001124 0.000003571 0.000000486 0.000002539 0.000002522 -0.000000603 0.000000762 0.000001746 -0.000001543 0.000002901 0.000003549 -0.000001789 0.000003548 0.000000532 -0.000001303 0.000002586 -0.000000488 -0.000001515 0.000001162 -0.000000452 0.000000270 -0.000002270 -0.000004936 -0.000002254 0.000001392 -0.000002412 0.000002957 -0.000000442 -0.000000327 0.000000849 0.000000609 0.000004218 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization etaconazole_RS CONF54 octanol EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF54 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/etaconazole_RS/octanol/CONF54/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7659 1.7614 1.4115 1.4504 1.4141 1.4395 1.3601 1.4517 1.3467 1.321 1.3242 1.3622 1.5387 1.5413 1.5467 1.5202 1.0951 1.0899 1.0937 1.0883 1.0889 1.4006 1.3986 1.5301 1.0947 1.0955 1.0932 1.0949 1.0947 1.3928 1.39 1.0818 1.3887 1.0816 1.3885 1.0823 1.079 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 107.8127 106.1552 121.9453 109.5313 128.3502 102.7081 102.9006 104.9409 108.9304 110.8034 106.9158 112.517 112.3724 103.1849 108.7029 108.5705 115.3903 110.3158 110.2668 104.4648 107.3769 109.9863 113.248 111.9061 109.6234 112.9017 108.0281 109.2136 109.1136 108.1936 109.3472 124.1017 118.7358 117.0938 112.2314 108.0911 108.5038 109.9286 110.6828 107.2386 110.6876 111.1279 111.6741 107.7957 107.5975 107.7876 122.2942 115.7447 121.9525 122.3509 118.4195 119.2284 118.69 120.4059 120.9032 118.4869 120.614 120.8988 110.1914 122.7118 127.0968 118.9069 119.6795 121.4128 114.6665 121.8614 123.4709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -34.1081 -148.3058 87.586 17.2899 140.2634 -99.7679 37.3475 152.9491 -83.2197 -25.7491 -146.27 94.5035 -176.0179 -0.4276 78.9377 -160.3114 -41.4711 -95.7607 24.9902 143.8306 0.4836 -179.4628 175.7115 -4.2349 0.2452 -179.3505 -0.3086 179.6348 0.0319 179.6202 -74.562 165.3077 46.4284 172.5335 52.4032 -66.4761 48.6132 -71.517 169.6036 -166.4104 16.696 -49.2766 133.8298 71.4707 -105.4229 5.1917 121.7115 -113.7675 -113.2163 3.3035 127.8245 121.0103 -122.4699 2.0511 173.2381 51.8459 -64.1362 -71.4696 167.1382 51.1561 54.329 -67.0633 176.9547 0.6004 -178.2863 177.5408 -1.3458 178.2156 -1.3916 1.1047 -178.5025 -179.9245 -60.1785 60.2191 -59.5916 60.1544 -179.448 58.6909 178.4369 -61.1655 -178.2527 1.4094 0.7025 -179.6354 -0.2237 -179.999 179.3804 -0.3949 179.909 0.2431 0.2486 -179.4172 179.8601 -0.4766 -0.3652 179.2981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00242 0.00264 0.00523 0.00598 0.00879 0.01000 0.01149 0.01465 0.01701 0.01834 0.02130 0.02370 0.02461 0.02566 0.02708 0.03012 0.03651 0.03693 0.03818 0.03947 0.04007 0.04249 0.04478 0.04515 0.04580 0.05006 0.05290 0.05793 0.05962 0.06406 0.06859 0.07003 0.07301 0.08097 0.08542 0.09429 0.10191 0.10815 0.11009 0.11266 0.11394 0.11790 0.11845 0.12092 0.12306 0.12397 0.14021 0.14411 0.14635 0.15390 0.15454 0.16071 0.18156 0.18794 0.19474 0.19708 0.20657 0.21905 0.22345 0.23055 0.23403 0.24031 0.24152 0.25222 0.25317 0.26179 0.26333 0.28494 0.28561 0.29023 0.29996 0.31003 0.32044 0.32593 0.32928 0.33022 0.33153 0.33379 0.33889 0.34106 0.34252 0.34646 0.34928 0.35124 0.36106 0.36180 0.36266 0.36539 0.36923 0.37222 0.38104 0.39237 0.40622 0.42811 0.44620 0.45357 0.46412 0.49755 0.50331 0.52789 0.55536 Angle between quadratic step and forces= 79.01 degrees. 1 2 0.00021363 0.00000003 0.00000002 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 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 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 3.33715 3.32866 2.66734 2.74093 2.67225 2.72021 2.57029 2.74339 2.54492 2.49629 2.50241 2.57416 2.90764 2.91264 2.92289 2.87284 2.06952 2.05969 2.06671 2.05664 2.05779 2.64674 2.64289 2.89142 2.06869 2.07022 2.06581 2.06904 2.06866 2.63207 2.62675 2.04422 2.62427 2.04386 2.62390 2.04521 2.03901 2.03986 1.88169 1.85276 2.12835 1.91168 2.24013 1.79260 1.79595 1.83156 1.90119 1.93388 1.86603 1.96379 1.96127 1.80092 1.89722 1.89491 2.01394 1.92537 1.92452 1.82326 1.87408 1.91962 1.97655 1.95313 1.91329 1.97051 1.88545 1.90614 1.90439 1.88833 1.90847 2.16598 2.07233 2.04367 1.95881 1.88655 1.89375 1.91862 1.93178 1.87167 1.93186 1.93955 1.94908 1.88139 1.87793 1.88125 2.13444 2.02013 2.12847 2.13543 2.06681 2.08093 2.07153 2.10148 2.11016 2.06799 2.10511 2.11008 1.92320 2.14173 2.21826 2.07532 2.08880 2.11905 2.00131 2.12688 2.15497 -0.59530 -2.58842 1.52866 0.30176 2.44806 -1.74128 0.65184 2.66946 -1.45246 -0.44941 -2.55289 1.64940 -3.07209 -0.00746 1.37772 -2.79796 -0.72381 -1.67134 0.43616 2.51032 0.00844 -3.13222 3.06674 -0.07391 0.00428 -3.13026 -0.00539 3.13522 0.00056 3.13496 -1.30135 2.88516 0.81033 3.01128 0.91461 -1.16023 0.84846 -1.24821 2.96014 -2.90441 0.29140 -0.86004 2.33577 1.24740 -1.83998 0.09061 2.12427 -1.98562 -1.97600 0.05766 2.23096 2.11203 -2.13750 0.03580 3.02358 0.90488 -1.11939 -1.24738 2.91711 0.89284 0.94822 -1.17048 3.08844 0.01048 -3.11168 3.09867 -0.02349 3.11045 -0.02429 0.01928 -3.11546 -3.14027 -1.05031 1.05102 -1.04007 1.04989 -3.13196 1.02435 3.11431 -1.06754 -3.11110 0.02460 0.01226 -3.13523 -0.00390 -3.14158 3.13078 -0.00689 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-0.00001 -0.00005 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00007 0.00007 0.00005 0.00005 -0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00012 -0.00014 -0.00009 0.00028 0.00030 0.00031 -0.00012 -0.00012 -0.00014 0.00028 0.00028 0.00030 -0.00002 0.00004 -0.00009 -0.00009 -0.00010 -0.00017 -0.00017 -0.00018 -0.00001 -0.00004 0.00006 0.00003 -0.00006 -0.00001 -0.00002 0.00001 0.00005 -0.00000 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00007 0.00001 -0.00005 0.00003 -0.00003 0.00005 -0.00034 -0.00033 -0.00034 -0.00032 -0.00031 -0.00033 -0.00035 -0.00034 -0.00035 0.00005 0.00004 0.00005 0.00005 0.00004 0.00005 0.00006 0.00005 0.00006 0.00021 0.00017 0.00013 0.00009 -0.00013 -0.00011 -0.00006 -0.00003 -0.00010 -0.00009 -0.00009 -0.00011 -0.00009 -0.00010 -0.00011 -0.00009 -0.00010 -0.00009 -0.00008 -0.00005 -0.00005 -0.00002 -0.00001 -0.00005 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 0.00007 0.00007 0.00005 0.00005 3.33714 3.32865 2.66731 2.74090 2.67226 2.72023 2.57029 2.74341 2.54492 2.49629 2.50240 2.57416 2.90765 2.91266 2.92291 2.87283 2.06952 2.05970 2.06671 2.05664 2.05779 2.64674 2.64289 2.89140 2.06869 2.07021 2.06581 2.06904 2.06866 2.63207 2.62675 2.04422 2.62428 2.04386 2.62390 2.04521 2.03901 2.03986 1.88168 1.85280 2.12835 1.91168 2.24013 1.79260 1.79596 1.83157 1.90118 1.93390 1.86606 1.96381 1.96123 1.80091 1.89720 1.89491 2.01397 1.92535 1.92453 1.82327 1.87408 1.91962 1.97654 1.95314 1.91328 1.97050 1.88545 1.90614 1.90440 1.88835 1.90846 2.16600 2.07231 2.04367 1.95883 1.88653 1.89375 1.91862 1.93177 1.87167 1.93186 1.93955 1.94908 1.88140 1.87792 1.88124 2.13444 2.02012 2.12847 2.13543 2.06681 2.08092 2.07153 2.10148 2.11015 2.06799 2.10511 2.11008 1.92320 2.14174 2.21824 2.07532 2.08880 2.11905 2.00130 2.12688 2.15498 -0.59541 -2.58856 1.52858 0.30204 2.44836 -1.74097 0.65172 2.66934 -1.45260 -0.44912 -2.55261 1.64969 -3.07212 -0.00742 1.37763 -2.79805 -0.72390 -1.67151 0.43600 2.51014 0.00843 -3.13226 3.06680 -0.07388 0.00422 -3.13026 -0.00540 3.13523 0.00061 3.13496 -1.30130 2.88521 0.81038 3.01132 0.91465 -1.16018 0.84849 -1.24818 2.96017 -2.90448 0.29141 -0.86009 2.33580 1.24737 -1.83993 0.09028 2.12394 -1.98596 -1.97632 0.05735 2.23063 2.11168 -2.13784 0.03544 3.02363 0.90493 -1.11933 -1.24733 2.91715 0.89289 0.94828 -1.17042 3.08850 0.01069 -3.11151 3.09881 -0.02340 3.11032 -0.02439 0.01922 -3.11549 -3.14038 -1.05040 1.05093 -1.04018 1.04980 -3.13205 1.02424 3.11422 -1.06764 -3.11118 0.02451 0.01221 -3.13528 -0.00393 -3.14158 3.13073 -0.00692 3.13997 0.00421 0.00430 -3.13146 3.13922 -0.00825 -0.00632 3.12940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000949 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.921310e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7659 1.7614 1.4115 1.4504 1.4141 1.4395 1.3601 1.4517 1.3467 1.321 1.3242 1.3622 1.5387 1.5413 1.5467 1.5202 1.0951 1.0899 1.0937 1.0883 1.0889 1.4006 1.3986 1.5301 1.0947 1.0955 1.0932 1.0949 1.0947 1.3928 1.39 1.0818 1.3887 1.0816 1.3885 1.0823 1.079 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 107.8127 106.1552 121.9453 109.5313 128.3502 102.7081 102.9006 104.9409 108.9304 110.8034 106.9158 112.517 112.3724 103.1849 108.7029 108.5705 115.3903 110.3158 110.2668 104.4648 107.3769 109.9863 113.248 111.9061 109.6234 112.9017 108.0281 109.2136 109.1136 108.1936 109.3472 124.1017 118.7358 117.0938 112.2314 108.0911 108.5038 109.9286 110.6828 107.2386 110.6876 111.1279 111.6741 107.7957 107.5975 107.7876 122.2942 115.7447 121.9525 122.3509 118.4195 119.2284 118.69 120.4059 120.9032 118.4869 120.614 120.8988 110.1914 122.7118 127.0968 118.9069 119.6795 121.4128 114.6665 121.8614 123.4709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -34.1081 -148.3058 87.586 17.2899 140.2634 -99.7679 37.3475 152.9491 -83.2197 -25.7491 -146.27 94.5035 -176.0179 -0.4276 78.9377 -160.3114 -41.4711 -95.7607 24.9902 143.8306 0.4836 -179.4628 175.7115 -4.2349 0.2452 -179.3505 -0.3086 179.6348 0.0319 179.6202 -74.562 165.3077 46.4284 172.5335 52.4032 -66.4761 48.6132 -71.517 169.6036 -166.4104 16.696 -49.2766 133.8298 71.4707 -105.4229 5.1917 121.7115 -113.7675 -113.2163 3.3035 127.8245 121.0103 -122.4699 2.0511 173.2381 51.8459 -64.1362 -71.4696 167.1382 51.1561 54.329 -67.0633 176.9547 0.6004 -178.2863 177.5408 -1.3458 178.2156 -1.3916 1.1047 -178.5025 -179.9245 -60.1785 60.2191 -59.5916 60.1544 -179.448 58.6909 178.4369 -61.1655 -178.2527 1.4094 0.7025 -179.6354 -0.2237 -179.999 179.3804 -0.3949 179.909 0.2431 0.2486 -179.4172 179.8601 -0.4766 -0.3652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 589 A 568 A 568 910 589 85 85 2027.0237030663 36 36 36 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 -0.0441743165 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.382839 0.000000 4.590392 6.700256 0.000000 3.054137 6.815685 2.240802 0.000000 4.222907 6.517963 3.030151 3.678601 0.000000 5.494824 7.098762 3.158642 4.491806 1.360140 0.000000 5.455428 6.230983 4.847659 5.695974 2.190491 2.258864 0.000000 3.215561 6.101968 1.411493 1.414094 2.492697 3.222904 4.416913 0.000000 5.026683 7.060717 1.450438 2.361508 4.434266 4.599962 6.239352 2.312712 0.000000 4.088517 7.050153 2.349373 1.439474 4.740076 5.297529 6.681466 2.281336 1.546724 0.000000 3.483438 6.824104 2.401861 2.373459 1.451740 2.459077 3.602409 1.538658 3.603941 3.580801 0.000000 2.779045 4.562339 2.431721 2.458582 2.921820 3.716255 4.208702 1.541303 3.096411 3.042604 2.558988 0.000000 6.374866 8.508775 2.414340 3.447078 5.312156 5.213434 7.161581 3.531427 1.520243 2.592290 4.496094 4.545610 0.000000 7.273020 9.182614 3.785941 4.427963 6.769344 6.709821 8.592502 4.772182 2.532270 3.214211 5.890349 5.595002 1.530071 0.000000 1.765942 4.012476 3.749364 3.049701 3.662983 4.709780 4.659365 2.599602 4.257240 3.778434 3.286597 1.400593 5.738222 6.665468 0.000000 4.047113 4.015192 2.741593 3.608363 3.414541 3.777684 4.187541 2.530670 3.358401 3.813391 3.506099 1.398559 4.723746 5.707575 2.387865 0.000000 2.682406 2.719571 4.861629 4.388638 4.633075 5.573740 5.086001 3.879675 5.299127 4.924525 4.547203 2.442626 6.811735 7.634255 1.392833 2.775540 0.000000 4.544540 2.729967 4.123063 4.799757 4.433497 4.796997 4.647522 3.832980 4.598977 4.953521 4.708578 2.443074 5.970216 6.803206 2.781304 1.390015 2.422077 0.000000 4.217969 5.969066 4.158952 4.583219 1.346714 2.210970 1.324216 3.428478 5.507016 5.700475 2.519387 3.309657 6.530263 7.941119 3.643097 3.692381 4.299763 4.338995 0.000000 3.984647 1.761449 4.989233 5.092944 4.941450 5.593501 5.068900 4.340615 5.419157 5.401284 5.116341 2.800923 6.890223 7.675335 2.392828 2.387719 1.388706 1.388510 4.598200 0.000000 6.054173 6.896736 4.285601 5.578782 2.094151 1.320979 1.362187 4.244234 5.704445 6.406781 3.492300 4.346190 6.401438 7.862879 5.155625 4.177792 5.750403 4.875880 2.101083 5.612530 0.000000 5.337424 6.489643 2.077223 3.114595 4.922446 5.022099 6.468213 2.886914 1.095143 2.183554 4.301341 3.145555 2.159602 2.739957 4.283009 3.019480 5.084458 4.063878 5.846433 4.973026 5.968161 0.000000 4.748687 8.086075 3.132057 2.048706 5.496338 6.030483 7.545761 3.152109 2.216114 1.089940 4.218275 4.084808 2.655834 2.990264 4.729016 4.896725 5.902975 6.041522 6.530475 6.455746 7.217992 2.952657 0.000000 3.920243 6.455234 3.066410 2.084308 5.306994 5.945563 7.073326 2.826683 2.202421 1.093657 4.245563 3.040873 3.379265 3.693199 3.514247 3.729172 4.456745 4.633576 6.088644 4.924032 6.934498 2.335300 1.784573 0.000000 2.818434 6.872848 3.321533 2.551485 2.066388 3.308090 3.926643 2.156056 4.341077 3.951587 1.088329 2.884156 5.306638 6.608435 3.135593 4.054805 4.398676 5.102257 2.662944 5.223499 4.141061 5.033684 4.511680 4.494619 0.000000 4.352591 7.859531 2.531471 2.651022 2.081782 2.647758 4.229302 2.144651 3.652254 3.726080 1.088935 3.475615 4.185446 5.622827 4.298660 4.332972 5.595737 5.620290 3.305430 6.135361 3.852500 4.525978 4.134584 4.593661 1.776367 0.000000 6.982806 8.655728 2.571155 4.174951 5.274911 4.899485 6.934056 3.913882 2.131454 3.498276 4.728222 4.854259 1.094705 2.163637 6.166551 4.782396 7.170082 6.003491 6.494638 7.079914 6.016929 2.514062 3.710506 4.244574 5.671982 4.388432 0.000000 6.363980 9.130508 2.676654 3.323093 5.222370 5.187057 7.219725 3.592612 2.137382 2.759973 4.265690 4.870412 1.095512 2.173780 5.993904 5.286181 7.197594 6.611211 6.510737 7.442704 6.461862 3.052291 2.545468 3.740834 5.005687 3.731681 1.763330 0.000000 8.241627 10.225264 4.579138 5.304602 7.468710 7.288941 9.297628 5.642920 3.480206 4.184472 6.614765 6.575433 2.172087 1.093182 7.684665 6.669618 8.686357 7.790651 8.700176 8.714006 8.463108 3.750858 3.817072 4.740845 7.364055 6.202356 2.506171 2.512301 0.000000 7.549898 8.794704 4.086615 4.923570 7.109907 7.000570 8.763985 5.110594 2.800613 3.631713 6.363969 5.664108 2.178897 1.094888 6.733978 5.545444 7.539384 6.486230 8.194878 7.411108 8.048704 2.558924 3.640224 3.855030 7.114434 6.240654 2.517173 3.087048 1.767890 0.000000 6.984320 9.263940 4.165040 4.229627 7.086422 7.222394 9.007990 4.878099 2.809084 2.924119 6.041505 5.684276 2.185558 1.094686 6.580041 5.992127 7.567967 7.057331 8.222360 7.761388 8.404319 3.089250 2.433458 3.283053 6.607015 5.812607 3.084215 2.543237 1.765495 1.769014 0.000000 4.912229 4.867629 2.327304 3.845522 3.455484 3.437878 4.283200 2.684531 2.992213 3.872029 3.627574 2.136868 4.142374 5.180054 3.367597 1.081754 3.857229 2.137938 3.977814 3.368013 3.928798 2.613292 4.898234 3.979495 4.408925 4.245299 3.995763 4.781874 6.057660 4.986867 5.645210 0.000000 2.786236 2.862277 5.837012 5.083438 5.423061 6.460218 5.764808 4.750752 6.228735 5.674591 5.298186 3.419008 7.742856 8.513614 2.152826 3.857089 1.081566 3.403283 4.949760 2.154318 6.578120 6.046133 6.576008 5.134431 4.960047 6.349565 8.166768 8.078145 9.576082 8.438348 8.353768 4.938755 0.000000 5.626454 2.880025 4.722079 5.705843 5.117931 5.237304 5.064113 4.683562 5.148549 5.720470 5.542813 3.420237 6.393153 7.155653 3.863546 2.153064 3.403942 1.082278 5.009379 2.154689 5.173531 4.471607 6.796958 5.406655 6.038907 6.388037 6.279138 7.134167 8.094719 6.708647 7.520043 2.469420 4.299627 0.000000 3.563168 5.683247 4.687028 4.627847 2.132704 3.237427 2.154394 3.679696 5.914411 5.841726 2.840950 3.367141 7.058917 8.402704 3.268854 3.975207 3.839814 4.462042 1.078998 4.388915 3.159701 6.247901 6.659761 6.110940 2.570988 3.743052 7.163844 7.017778 9.223380 8.665154 8.557677 4.505360 4.295586 5.254921 0.000000 7.104260 7.472405 4.972880 6.497867 3.135247 2.101331 2.154684 5.147239 6.342697 7.211364 4.480978 5.239366 6.897276 8.332424 6.113025 4.865514 6.617692 5.464548 3.142956 6.313940 1.079448 6.535246 8.012075 7.752031 5.189237 4.722449 6.358909 7.005835 8.854906 8.462409 8.977455 4.459144 7.466859 5.568627 4.173206 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3031993 0.2025759 0.1688545 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= 568 RedAO= T EigKep= 2.20D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.89D-07 NBFU= 565 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94291043764 -1777.94291044 1 1.772212050617e+03 -8.238974804218e+03 2.661844753906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.21D+02 6.09D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.50D+01 1.48D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 4.41D-01 5.33D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.63D-03 3.68D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 7.15D-06 1.89D-04. 97 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.50D-08 9.81D-06. 47 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.53D-11 5.16D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.45D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.16D-14 Solved reduced A of dimension 687 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.651 -13.496 232.509 -9.203 -11.220 290.117 345.644 -19.493 251.805 -9.866 -15.306 343.799 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT75855.300S Sat Aug 28 20:38:36 2021 -1.31666634e+00 -1.63956594e+00 1.60640380e-01 3.14651103e+02 -1.34959050e+01 2.32509249e+02 -9.20343748e+00 -1.12204221e+01 2.90117294e+02 -5.3484 -1.6752 -0.0024 -0.0016 -0.0004 11.5220 15.8910 26.5218 38.2180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6192 26.1665 37.6109 61.5548 75.8224 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0.1029754 310.6886915|-17.7775914|243.7358638|-15.8974181|-21.6950036|282.853091 0.000000674 -0.000008975 -0.000003435 -0.000002474 0.000001115 -0.000004660 -0.000000722 -0.000001435 0.000002378 0.000001026 -0.000002847 0.000000548 0.000001788 -0.000000483 -0.000004701 0.000000851 0.000004020 0.000007471 0.000000275 0.000001433 0.000006780 -0.000002824 0.000003030 0.000000003 -0.000002417 0.000006568 -0.000002313 0.000001488 -0.000005274 -0.000000178 0.000001269 -0.000003528 0.000002329 0.000003060 -0.000001323 -0.000001904 0.000000669 0.000000597 0.000001916 -0.000001307 0.000007275 0.000001814 0.000001821 -0.000001428 -0.000001289 -0.000003193 -0.000000086 -0.000000507 -0.000000949 -0.000000994 -0.000002663 -0.000000727 0.000000733 -0.000002344 0.000002770 -0.000002802 0.000001136 -0.000000103 0.000000064 -0.000005513 0.000002361 -0.000004638 -0.000003304 0.000000801 0.000002385 0.000000566 -0.000001499 -0.000002348 0.000000366 -0.000001669 -0.000000022 -0.000000931 0.000001043 -0.000002715 0.000000977 0.000002440 -0.000001130 0.000003569 0.000000487 0.000002536 0.000002523 -0.000000604 0.000000761 0.000001747 -0.000001548 0.000002903 0.000003548 -0.000001788 0.000003545 0.000000528 -0.000001304 0.000002581 -0.000000485 -0.000001520 0.000001168 -0.000000464 0.000000260 -0.000002260 -0.000004950 -0.000002250 0.000001398 -0.000002439 0.000002962 -0.000000438 -0.000000329 0.000000852 0.000000616 0.000004212 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/octanol/CONF54 #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 etaconazole_RS CONF54 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 589 A 568 A 568 910 589 85 85 2027.0237030663 36 36 36 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 -0.0441743165 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382839 0.000000 4.590392 6.700256 0.000000 3.054137 6.815685 2.240802 0.000000 4.222907 6.517963 3.030151 3.678601 0.000000 5.494824 7.098762 3.158642 4.491806 1.360140 0.000000 5.455428 6.230983 4.847659 5.695974 2.190491 2.258864 0.000000 3.215561 6.101968 1.411493 1.414094 2.492697 3.222904 4.416913 0.000000 5.026683 7.060717 1.450438 2.361508 4.434266 4.599962 6.239352 2.312712 0.000000 4.088517 7.050153 2.349373 1.439474 4.740076 5.297529 6.681466 2.281336 1.546724 0.000000 3.483438 6.824104 2.401861 2.373459 1.451740 2.459077 3.602409 1.538658 3.603941 3.580801 0.000000 2.779045 4.562339 2.431721 2.458582 2.921820 3.716255 4.208702 1.541303 3.096411 3.042604 2.558988 0.000000 6.374866 8.508775 2.414340 3.447078 5.312156 5.213434 7.161581 3.531427 1.520243 2.592290 4.496094 4.545610 0.000000 7.273020 9.182614 3.785941 4.427963 6.769344 6.709821 8.592502 4.772182 2.532270 3.214211 5.890349 5.595002 1.530071 0.000000 1.765942 4.012476 3.749364 3.049701 3.662983 4.709780 4.659365 2.599602 4.257240 3.778434 3.286597 1.400593 5.738222 6.665468 0.000000 4.047113 4.015192 2.741593 3.608363 3.414541 3.777684 4.187541 2.530670 3.358401 3.813391 3.506099 1.398559 4.723746 5.707575 2.387865 0.000000 2.682406 2.719571 4.861629 4.388638 4.633075 5.573740 5.086001 3.879675 5.299127 4.924525 4.547203 2.442626 6.811735 7.634255 1.392833 2.775540 0.000000 4.544540 2.729967 4.123063 4.799757 4.433497 4.796997 4.647522 3.832980 4.598977 4.953521 4.708578 2.443074 5.970216 6.803206 2.781304 1.390015 2.422077 0.000000 4.217969 5.969066 4.158952 4.583219 1.346714 2.210970 1.324216 3.428478 5.507016 5.700475 2.519387 3.309657 6.530263 7.941119 3.643097 3.692381 4.299763 4.338995 0.000000 3.984647 1.761449 4.989233 5.092944 4.941450 5.593501 5.068900 4.340615 5.419157 5.401284 5.116341 2.800923 6.890223 7.675335 2.392828 2.387719 1.388706 1.388510 4.598200 0.000000 6.054173 6.896736 4.285601 5.578782 2.094151 1.320979 1.362187 4.244234 5.704445 6.406781 3.492300 4.346190 6.401438 7.862879 5.155625 4.177792 5.750403 4.875880 2.101083 5.612530 0.000000 5.337424 6.489643 2.077223 3.114595 4.922446 5.022099 6.468213 2.886914 1.095143 2.183554 4.301341 3.145555 2.159602 2.739957 4.283009 3.019480 5.084458 4.063878 5.846433 4.973026 5.968161 0.000000 4.748687 8.086075 3.132057 2.048706 5.496338 6.030483 7.545761 3.152109 2.216114 1.089940 4.218275 4.084808 2.655834 2.990264 4.729016 4.896725 5.902975 6.041522 6.530475 6.455746 7.217992 2.952657 0.000000 3.920243 6.455234 3.066410 2.084308 5.306994 5.945563 7.073326 2.826683 2.202421 1.093657 4.245563 3.040873 3.379265 3.693199 3.514247 3.729172 4.456745 4.633576 6.088644 4.924032 6.934498 2.335300 1.784573 0.000000 2.818434 6.872848 3.321533 2.551485 2.066388 3.308090 3.926643 2.156056 4.341077 3.951587 1.088329 2.884156 5.306638 6.608435 3.135593 4.054805 4.398676 5.102257 2.662944 5.223499 4.141061 5.033684 4.511680 4.494619 0.000000 4.352591 7.859531 2.531471 2.651022 2.081782 2.647758 4.229302 2.144651 3.652254 3.726080 1.088935 3.475615 4.185446 5.622827 4.298660 4.332972 5.595737 5.620290 3.305430 6.135361 3.852500 4.525978 4.134584 4.593661 1.776367 0.000000 6.982806 8.655728 2.571155 4.174951 5.274911 4.899485 6.934056 3.913882 2.131454 3.498276 4.728222 4.854259 1.094705 2.163637 6.166551 4.782396 7.170082 6.003491 6.494638 7.079914 6.016929 2.514062 3.710506 4.244574 5.671982 4.388432 0.000000 6.363980 9.130508 2.676654 3.323093 5.222370 5.187057 7.219725 3.592612 2.137382 2.759973 4.265690 4.870412 1.095512 2.173780 5.993904 5.286181 7.197594 6.611211 6.510737 7.442704 6.461862 3.052291 2.545468 3.740834 5.005687 3.731681 1.763330 0.000000 8.241627 10.225264 4.579138 5.304602 7.468710 7.288941 9.297628 5.642920 3.480206 4.184472 6.614765 6.575433 2.172087 1.093182 7.684665 6.669618 8.686357 7.790651 8.700176 8.714006 8.463108 3.750858 3.817072 4.740845 7.364055 6.202356 2.506171 2.512301 0.000000 7.549898 8.794704 4.086615 4.923570 7.109907 7.000570 8.763985 5.110594 2.800613 3.631713 6.363969 5.664108 2.178897 1.094888 6.733978 5.545444 7.539384 6.486230 8.194878 7.411108 8.048704 2.558924 3.640224 3.855030 7.114434 6.240654 2.517173 3.087048 1.767890 0.000000 6.984320 9.263940 4.165040 4.229627 7.086422 7.222394 9.007990 4.878099 2.809084 2.924119 6.041505 5.684276 2.185558 1.094686 6.580041 5.992127 7.567967 7.057331 8.222360 7.761388 8.404319 3.089250 2.433458 3.283053 6.607015 5.812607 3.084215 2.543237 1.765495 1.769014 0.000000 4.912229 4.867629 2.327304 3.845522 3.455484 3.437878 4.283200 2.684531 2.992213 3.872029 3.627574 2.136868 4.142374 5.180054 3.367597 1.081754 3.857229 2.137938 3.977814 3.368013 3.928798 2.613292 4.898234 3.979495 4.408925 4.245299 3.995763 4.781874 6.057660 4.986867 5.645210 0.000000 2.786236 2.862277 5.837012 5.083438 5.423061 6.460218 5.764808 4.750752 6.228735 5.674591 5.298186 3.419008 7.742856 8.513614 2.152826 3.857089 1.081566 3.403283 4.949760 2.154318 6.578120 6.046133 6.576008 5.134431 4.960047 6.349565 8.166768 8.078145 9.576082 8.438348 8.353768 4.938755 0.000000 5.626454 2.880025 4.722079 5.705843 5.117931 5.237304 5.064113 4.683562 5.148549 5.720470 5.542813 3.420237 6.393153 7.155653 3.863546 2.153064 3.403942 1.082278 5.009379 2.154689 5.173531 4.471607 6.796958 5.406655 6.038907 6.388037 6.279138 7.134167 8.094719 6.708647 7.520043 2.469420 4.299627 0.000000 3.563168 5.683247 4.687028 4.627847 2.132704 3.237427 2.154394 3.679696 5.914411 5.841726 2.840950 3.367141 7.058917 8.402704 3.268854 3.975207 3.839814 4.462042 1.078998 4.388915 3.159701 6.247901 6.659761 6.110940 2.570988 3.743052 7.163844 7.017778 9.223380 8.665154 8.557677 4.505360 4.295586 5.254921 0.000000 7.104260 7.472405 4.972880 6.497867 3.135247 2.101331 2.154684 5.147239 6.342697 7.211364 4.480978 5.239366 6.897276 8.332424 6.113025 4.865514 6.617692 5.464548 3.142956 6.313940 1.079448 6.535246 8.012075 7.752031 5.189237 4.722449 6.358909 7.005835 8.854906 8.462409 8.977455 4.459144 7.466859 5.568627 4.173206 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3031993 0.2025759 0.1688545 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= 568 RedAO= T EigKep= 2.20D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.89D-07 NBFU= 565 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94291043750 -1777.94291044 1 1.772212052251e+03 -8.238974801532e+03 2.661844749587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. PT818.700S Sat Aug 28 20:39:15 2021 GINC-DEPAZ06 PAULAPLA 28-Aug-2021 0 Wavefunction etaconazole_RS CONF54 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9429104 RMSD=8.519e-09 Dipole=-1.4554035,-1.5168353,-0.1691024 Quadrupole=1.5530082,-7.8963827,6.3433745,1.3340556,4.1579185,1.4184382 PG=C01 [X(C14H15Cl2N3O2)] 0 0.841153451 -1.352979247 2.4361782518 0 3.9038903157 -1.7706156614 -1.9706554788 0 -2.1547013411 0.6333019917 -0.4188589971 0 -1.9448422517 -0.7083103908 1.3636197803 0 -0.1334983943 2.4606679744 0.9067685552 0 -0.6009291699 3.3524466825 -0.0076827214 0 1.6301630594 3.5858215775 0.2573238332 0 -1.2491718161 0.2534839557 0.5950779267 0 -2.9428888335 -0.5327376552 -0.7694059321 0 -2.7188072966 -1.483566594 0.4297889277 0 -0.9934258086 1.4609149294 1.5138672228 0 0.0514011554 -0.306101317 -0.0140109173 0 -4.3818452177 -0.0981246632 -0.9966838716 0 -5.2526879853 -1.236513581 -1.5322415383 0 1.019228943 -1.0107979096 0.7128810312 0 0.3275930532 -0.050124462 -1.3609192367 0 2.1961850784 -1.4668262223 0.1239860704 0 1.4944730475 -0.4871096751 -1.9770162606 0 1.1974933417 2.6127967318 1.0444497542 0 2.4162285422 -1.1986643781 -1.2206975987 0 0.4919504093 4.0035479824 -0.3635874279 0 -2.529894477 -0.9707081408 -1.6842587359 0 -3.6435226826 -1.7688539659 0.9312676445 0 -2.1656340094 -2.3816111951 0.140650064 0 -0.5159977294 1.117175835 2.4294905369 0 -1.9538428254 1.9135311656 1.7557707388 0 -4.3772726431 0.7343311964 -1.7075821201 0 -4.7829608422 0.2841837688 -0.0516483241 0 -6.2800196463 -0.8966330247 -1.687539664 0 -4.8738676402 -1.6057644669 -2.4908488556 0 -5.2852164864 -2.0818710822 -0.837510835 0 -0.3941489938 0.5140037055 -1.9362801272 0 2.9241173165 -2.0138095937 0.7076889763 0 1.6796187486 -0.273088397 -3.0216411957 0 1.7878410268 2.0050435341 1.7125533418 0 0.4677140928 4.8055752028 -1.0856487501 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/octanol/CONF54 #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 etaconazole_RS CONF54 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 589 A 568 A 568 910 589 85 85 2027.0237030663 36 36 36 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 -0.0441743165 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382839 0.000000 4.590392 6.700256 0.000000 3.054137 6.815685 2.240802 0.000000 4.222907 6.517963 3.030151 3.678601 0.000000 5.494824 7.098762 3.158642 4.491806 1.360140 0.000000 5.455428 6.230983 4.847659 5.695974 2.190491 2.258864 0.000000 3.215561 6.101968 1.411493 1.414094 2.492697 3.222904 4.416913 0.000000 5.026683 7.060717 1.450438 2.361508 4.434266 4.599962 6.239352 2.312712 0.000000 4.088517 7.050153 2.349373 1.439474 4.740076 5.297529 6.681466 2.281336 1.546724 0.000000 3.483438 6.824104 2.401861 2.373459 1.451740 2.459077 3.602409 1.538658 3.603941 3.580801 0.000000 2.779045 4.562339 2.431721 2.458582 2.921820 3.716255 4.208702 1.541303 3.096411 3.042604 2.558988 0.000000 6.374866 8.508775 2.414340 3.447078 5.312156 5.213434 7.161581 3.531427 1.520243 2.592290 4.496094 4.545610 0.000000 7.273020 9.182614 3.785941 4.427963 6.769344 6.709821 8.592502 4.772182 2.532270 3.214211 5.890349 5.595002 1.530071 0.000000 1.765942 4.012476 3.749364 3.049701 3.662983 4.709780 4.659365 2.599602 4.257240 3.778434 3.286597 1.400593 5.738222 6.665468 0.000000 4.047113 4.015192 2.741593 3.608363 3.414541 3.777684 4.187541 2.530670 3.358401 3.813391 3.506099 1.398559 4.723746 5.707575 2.387865 0.000000 2.682406 2.719571 4.861629 4.388638 4.633075 5.573740 5.086001 3.879675 5.299127 4.924525 4.547203 2.442626 6.811735 7.634255 1.392833 2.775540 0.000000 4.544540 2.729967 4.123063 4.799757 4.433497 4.796997 4.647522 3.832980 4.598977 4.953521 4.708578 2.443074 5.970216 6.803206 2.781304 1.390015 2.422077 0.000000 4.217969 5.969066 4.158952 4.583219 1.346714 2.210970 1.324216 3.428478 5.507016 5.700475 2.519387 3.309657 6.530263 7.941119 3.643097 3.692381 4.299763 4.338995 0.000000 3.984647 1.761449 4.989233 5.092944 4.941450 5.593501 5.068900 4.340615 5.419157 5.401284 5.116341 2.800923 6.890223 7.675335 2.392828 2.387719 1.388706 1.388510 4.598200 0.000000 6.054173 6.896736 4.285601 5.578782 2.094151 1.320979 1.362187 4.244234 5.704445 6.406781 3.492300 4.346190 6.401438 7.862879 5.155625 4.177792 5.750403 4.875880 2.101083 5.612530 0.000000 5.337424 6.489643 2.077223 3.114595 4.922446 5.022099 6.468213 2.886914 1.095143 2.183554 4.301341 3.145555 2.159602 2.739957 4.283009 3.019480 5.084458 4.063878 5.846433 4.973026 5.968161 0.000000 4.748687 8.086075 3.132057 2.048706 5.496338 6.030483 7.545761 3.152109 2.216114 1.089940 4.218275 4.084808 2.655834 2.990264 4.729016 4.896725 5.902975 6.041522 6.530475 6.455746 7.217992 2.952657 0.000000 3.920243 6.455234 3.066410 2.084308 5.306994 5.945563 7.073326 2.826683 2.202421 1.093657 4.245563 3.040873 3.379265 3.693199 3.514247 3.729172 4.456745 4.633576 6.088644 4.924032 6.934498 2.335300 1.784573 0.000000 2.818434 6.872848 3.321533 2.551485 2.066388 3.308090 3.926643 2.156056 4.341077 3.951587 1.088329 2.884156 5.306638 6.608435 3.135593 4.054805 4.398676 5.102257 2.662944 5.223499 4.141061 5.033684 4.511680 4.494619 0.000000 4.352591 7.859531 2.531471 2.651022 2.081782 2.647758 4.229302 2.144651 3.652254 3.726080 1.088935 3.475615 4.185446 5.622827 4.298660 4.332972 5.595737 5.620290 3.305430 6.135361 3.852500 4.525978 4.134584 4.593661 1.776367 0.000000 6.982806 8.655728 2.571155 4.174951 5.274911 4.899485 6.934056 3.913882 2.131454 3.498276 4.728222 4.854259 1.094705 2.163637 6.166551 4.782396 7.170082 6.003491 6.494638 7.079914 6.016929 2.514062 3.710506 4.244574 5.671982 4.388432 0.000000 6.363980 9.130508 2.676654 3.323093 5.222370 5.187057 7.219725 3.592612 2.137382 2.759973 4.265690 4.870412 1.095512 2.173780 5.993904 5.286181 7.197594 6.611211 6.510737 7.442704 6.461862 3.052291 2.545468 3.740834 5.005687 3.731681 1.763330 0.000000 8.241627 10.225264 4.579138 5.304602 7.468710 7.288941 9.297628 5.642920 3.480206 4.184472 6.614765 6.575433 2.172087 1.093182 7.684665 6.669618 8.686357 7.790651 8.700176 8.714006 8.463108 3.750858 3.817072 4.740845 7.364055 6.202356 2.506171 2.512301 0.000000 7.549898 8.794704 4.086615 4.923570 7.109907 7.000570 8.763985 5.110594 2.800613 3.631713 6.363969 5.664108 2.178897 1.094888 6.733978 5.545444 7.539384 6.486230 8.194878 7.411108 8.048704 2.558924 3.640224 3.855030 7.114434 6.240654 2.517173 3.087048 1.767890 0.000000 6.984320 9.263940 4.165040 4.229627 7.086422 7.222394 9.007990 4.878099 2.809084 2.924119 6.041505 5.684276 2.185558 1.094686 6.580041 5.992127 7.567967 7.057331 8.222360 7.761388 8.404319 3.089250 2.433458 3.283053 6.607015 5.812607 3.084215 2.543237 1.765495 1.769014 0.000000 4.912229 4.867629 2.327304 3.845522 3.455484 3.437878 4.283200 2.684531 2.992213 3.872029 3.627574 2.136868 4.142374 5.180054 3.367597 1.081754 3.857229 2.137938 3.977814 3.368013 3.928798 2.613292 4.898234 3.979495 4.408925 4.245299 3.995763 4.781874 6.057660 4.986867 5.645210 0.000000 2.786236 2.862277 5.837012 5.083438 5.423061 6.460218 5.764808 4.750752 6.228735 5.674591 5.298186 3.419008 7.742856 8.513614 2.152826 3.857089 1.081566 3.403283 4.949760 2.154318 6.578120 6.046133 6.576008 5.134431 4.960047 6.349565 8.166768 8.078145 9.576082 8.438348 8.353768 4.938755 0.000000 5.626454 2.880025 4.722079 5.705843 5.117931 5.237304 5.064113 4.683562 5.148549 5.720470 5.542813 3.420237 6.393153 7.155653 3.863546 2.153064 3.403942 1.082278 5.009379 2.154689 5.173531 4.471607 6.796958 5.406655 6.038907 6.388037 6.279138 7.134167 8.094719 6.708647 7.520043 2.469420 4.299627 0.000000 3.563168 5.683247 4.687028 4.627847 2.132704 3.237427 2.154394 3.679696 5.914411 5.841726 2.840950 3.367141 7.058917 8.402704 3.268854 3.975207 3.839814 4.462042 1.078998 4.388915 3.159701 6.247901 6.659761 6.110940 2.570988 3.743052 7.163844 7.017778 9.223380 8.665154 8.557677 4.505360 4.295586 5.254921 0.000000 7.104260 7.472405 4.972880 6.497867 3.135247 2.101331 2.154684 5.147239 6.342697 7.211364 4.480978 5.239366 6.897276 8.332424 6.113025 4.865514 6.617692 5.464548 3.142956 6.313940 1.079448 6.535246 8.012075 7.752031 5.189237 4.722449 6.358909 7.005835 8.854906 8.462409 8.977455 4.459144 7.466859 5.568627 4.173206 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3031993 0.2025759 0.1688545 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= 568 RedAO= T EigKep= 2.20D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.89D-07 NBFU= 565 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94291043750 -1777.94291044 1 1.772212052251e+03 -8.238974801532e+03 2.661844749587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0159 247.18 0.0018 0.000 84 86 -0.43077 85 86 -0.11370 85 87 0.53579 -1777.75857914 2 Singlet-A 5.5043 225.25 0.1134 0.000 84 87 0.30325 85 86 0.61498 85 87 0.10334 3 Singlet-A 5.6225 220.51 0.0036 0.000 81 86 0.23812 83 86 0.63915 84 86 -0.13245 4 Singlet-A 5.7333 216.25 0.0017 0.000 81 87 0.19832 83 87 0.64404 84 87 -0.17886 5 Singlet-A 5.7844 214.34 0.0127 0.000 82 86 -0.29407 84 86 0.11535 85 88 0.26908 85 89 0.54870 6 Singlet-A 5.7928 214.03 0.0170 0.000 82 86 0.56913 83 86 -0.14863 84 86 -0.14324 85 88 0.12435 85 89 0.29975 7 Singlet-A 5.9010 210.11 0.0070 0.000 81 86 0.64489 83 86 -0.21379 84 87 0.12022 8 Singlet-A 5.9289 209.12 0.0320 0.000 82 87 0.61361 83 87 -0.15514 84 87 -0.25587 85 86 0.11694 9 Singlet-A 5.9972 206.74 0.1222 0.000 81 87 0.56642 82 86 -0.16148 83 87 -0.14653 84 86 -0.21074 85 87 -0.20724 10 Singlet-A 6.0332 205.50 0.0751 0.000 81 87 0.25144 84 86 0.14164 84 88 0.25065 84 89 0.51437 85 87 0.11238 85 88 0.12875 85 89 -0.11345 PT33763.100S Sat Aug 28 21:02:52 2021 GINC-DEPAZ06 PAULAPLA 28-Aug-2021 0 Electronic spectrum etaconazole_RS CONF54 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9429104 RMSD=8.464e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.841153451 -1.352979247 2.4361782518 0 3.9038903157 -1.7706156614 -1.9706554788 0 -2.1547013411 0.6333019917 -0.4188589971 0 -1.9448422517 -0.7083103908 1.3636197803 0 -0.1334983943 2.4606679744 0.9067685552 0 -0.6009291699 3.3524466825 -0.0076827214 0 1.6301630594 3.5858215775 0.2573238332 0 -1.2491718161 0.2534839557 0.5950779267 0 -2.9428888335 -0.5327376552 -0.7694059321 0 -2.7188072966 -1.483566594 0.4297889277 0 -0.9934258086 1.4609149294 1.5138672228 0 0.0514011554 -0.306101317 -0.0140109173 0 -4.3818452177 -0.0981246632 -0.9966838716 0 -5.2526879853 -1.236513581 -1.5322415383 0 1.019228943 -1.0107979096 0.7128810312 0 0.3275930532 -0.050124462 -1.3609192367 0 2.1961850784 -1.4668262223 0.1239860704 0 1.4944730475 -0.4871096751 -1.9770162606 0 1.1974933417 2.6127967318 1.0444497542 0 2.4162285422 -1.1986643781 -1.2206975987 0 0.4919504093 4.0035479824 -0.3635874279 0 -2.529894477 -0.9707081408 -1.6842587359 0 -3.6435226826 -1.7688539659 0.9312676445 0 -2.1656340094 -2.3816111951 0.140650064 0 -0.5159977294 1.117175835 2.4294905369 0 -1.9538428254 1.9135311656 1.7557707388 0 -4.3772726431 0.7343311964 -1.7075821201 0 -4.7829608422 0.2841837688 -0.0516483241 0 -6.2800196463 -0.8966330247 -1.687539664 0 -4.8738676402 -1.6057644669 -2.4908488556 0 -5.2852164864 -2.0818710822 -0.837510835 0 -0.3941489938 0.5140037055 -1.9362801272 0 2.9241173165 -2.0138095937 0.7076889763 0 1.6796187486 -0.273088397 -3.0216411957 0 1.7878410268 2.0050435341 1.7125533418 0 0.4677140928 4.8055752028 -1.0856487501 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/octanol/CONF54 #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 etaconazole_RS CONF54 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1096 A 970 A 970 1417 1096 85 85 2027.0237030663 36 36 36 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 -0.0441743165 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382839 0.000000 4.590392 6.700256 0.000000 3.054137 6.815685 2.240802 0.000000 4.222907 6.517963 3.030151 3.678601 0.000000 5.494824 7.098762 3.158642 4.491806 1.360140 0.000000 5.455428 6.230983 4.847659 5.695974 2.190491 2.258864 0.000000 3.215561 6.101968 1.411493 1.414094 2.492697 3.222904 4.416913 0.000000 5.026683 7.060717 1.450438 2.361508 4.434266 4.599962 6.239352 2.312712 0.000000 4.088517 7.050153 2.349373 1.439474 4.740076 5.297529 6.681466 2.281336 1.546724 0.000000 3.483438 6.824104 2.401861 2.373459 1.451740 2.459077 3.602409 1.538658 3.603941 3.580801 0.000000 2.779045 4.562339 2.431721 2.458582 2.921820 3.716255 4.208702 1.541303 3.096411 3.042604 2.558988 0.000000 6.374866 8.508775 2.414340 3.447078 5.312156 5.213434 7.161581 3.531427 1.520243 2.592290 4.496094 4.545610 0.000000 7.273020 9.182614 3.785941 4.427963 6.769344 6.709821 8.592502 4.772182 2.532270 3.214211 5.890349 5.595002 1.530071 0.000000 1.765942 4.012476 3.749364 3.049701 3.662983 4.709780 4.659365 2.599602 4.257240 3.778434 3.286597 1.400593 5.738222 6.665468 0.000000 4.047113 4.015192 2.741593 3.608363 3.414541 3.777684 4.187541 2.530670 3.358401 3.813391 3.506099 1.398559 4.723746 5.707575 2.387865 0.000000 2.682406 2.719571 4.861629 4.388638 4.633075 5.573740 5.086001 3.879675 5.299127 4.924525 4.547203 2.442626 6.811735 7.634255 1.392833 2.775540 0.000000 4.544540 2.729967 4.123063 4.799757 4.433497 4.796997 4.647522 3.832980 4.598977 4.953521 4.708578 2.443074 5.970216 6.803206 2.781304 1.390015 2.422077 0.000000 4.217969 5.969066 4.158952 4.583219 1.346714 2.210970 1.324216 3.428478 5.507016 5.700475 2.519387 3.309657 6.530263 7.941119 3.643097 3.692381 4.299763 4.338995 0.000000 3.984647 1.761449 4.989233 5.092944 4.941450 5.593501 5.068900 4.340615 5.419157 5.401284 5.116341 2.800923 6.890223 7.675335 2.392828 2.387719 1.388706 1.388510 4.598200 0.000000 6.054173 6.896736 4.285601 5.578782 2.094151 1.320979 1.362187 4.244234 5.704445 6.406781 3.492300 4.346190 6.401438 7.862879 5.155625 4.177792 5.750403 4.875880 2.101083 5.612530 0.000000 5.337424 6.489643 2.077223 3.114595 4.922446 5.022099 6.468213 2.886914 1.095143 2.183554 4.301341 3.145555 2.159602 2.739957 4.283009 3.019480 5.084458 4.063878 5.846433 4.973026 5.968161 0.000000 4.748687 8.086075 3.132057 2.048706 5.496338 6.030483 7.545761 3.152109 2.216114 1.089940 4.218275 4.084808 2.655834 2.990264 4.729016 4.896725 5.902975 6.041522 6.530475 6.455746 7.217992 2.952657 0.000000 3.920243 6.455234 3.066410 2.084308 5.306994 5.945563 7.073326 2.826683 2.202421 1.093657 4.245563 3.040873 3.379265 3.693199 3.514247 3.729172 4.456745 4.633576 6.088644 4.924032 6.934498 2.335300 1.784573 0.000000 2.818434 6.872848 3.321533 2.551485 2.066388 3.308090 3.926643 2.156056 4.341077 3.951587 1.088329 2.884156 5.306638 6.608435 3.135593 4.054805 4.398676 5.102257 2.662944 5.223499 4.141061 5.033684 4.511680 4.494619 0.000000 4.352591 7.859531 2.531471 2.651022 2.081782 2.647758 4.229302 2.144651 3.652254 3.726080 1.088935 3.475615 4.185446 5.622827 4.298660 4.332972 5.595737 5.620290 3.305430 6.135361 3.852500 4.525978 4.134584 4.593661 1.776367 0.000000 6.982806 8.655728 2.571155 4.174951 5.274911 4.899485 6.934056 3.913882 2.131454 3.498276 4.728222 4.854259 1.094705 2.163637 6.166551 4.782396 7.170082 6.003491 6.494638 7.079914 6.016929 2.514062 3.710506 4.244574 5.671982 4.388432 0.000000 6.363980 9.130508 2.676654 3.323093 5.222370 5.187057 7.219725 3.592612 2.137382 2.759973 4.265690 4.870412 1.095512 2.173780 5.993904 5.286181 7.197594 6.611211 6.510737 7.442704 6.461862 3.052291 2.545468 3.740834 5.005687 3.731681 1.763330 0.000000 8.241627 10.225264 4.579138 5.304602 7.468710 7.288941 9.297628 5.642920 3.480206 4.184472 6.614765 6.575433 2.172087 1.093182 7.684665 6.669618 8.686357 7.790651 8.700176 8.714006 8.463108 3.750858 3.817072 4.740845 7.364055 6.202356 2.506171 2.512301 0.000000 7.549898 8.794704 4.086615 4.923570 7.109907 7.000570 8.763985 5.110594 2.800613 3.631713 6.363969 5.664108 2.178897 1.094888 6.733978 5.545444 7.539384 6.486230 8.194878 7.411108 8.048704 2.558924 3.640224 3.855030 7.114434 6.240654 2.517173 3.087048 1.767890 0.000000 6.984320 9.263940 4.165040 4.229627 7.086422 7.222394 9.007990 4.878099 2.809084 2.924119 6.041505 5.684276 2.185558 1.094686 6.580041 5.992127 7.567967 7.057331 8.222360 7.761388 8.404319 3.089250 2.433458 3.283053 6.607015 5.812607 3.084215 2.543237 1.765495 1.769014 0.000000 4.912229 4.867629 2.327304 3.845522 3.455484 3.437878 4.283200 2.684531 2.992213 3.872029 3.627574 2.136868 4.142374 5.180054 3.367597 1.081754 3.857229 2.137938 3.977814 3.368013 3.928798 2.613292 4.898234 3.979495 4.408925 4.245299 3.995763 4.781874 6.057660 4.986867 5.645210 0.000000 2.786236 2.862277 5.837012 5.083438 5.423061 6.460218 5.764808 4.750752 6.228735 5.674591 5.298186 3.419008 7.742856 8.513614 2.152826 3.857089 1.081566 3.403283 4.949760 2.154318 6.578120 6.046133 6.576008 5.134431 4.960047 6.349565 8.166768 8.078145 9.576082 8.438348 8.353768 4.938755 0.000000 5.626454 2.880025 4.722079 5.705843 5.117931 5.237304 5.064113 4.683562 5.148549 5.720470 5.542813 3.420237 6.393153 7.155653 3.863546 2.153064 3.403942 1.082278 5.009379 2.154689 5.173531 4.471607 6.796958 5.406655 6.038907 6.388037 6.279138 7.134167 8.094719 6.708647 7.520043 2.469420 4.299627 0.000000 3.563168 5.683247 4.687028 4.627847 2.132704 3.237427 2.154394 3.679696 5.914411 5.841726 2.840950 3.367141 7.058917 8.402704 3.268854 3.975207 3.839814 4.462042 1.078998 4.388915 3.159701 6.247901 6.659761 6.110940 2.570988 3.743052 7.163844 7.017778 9.223380 8.665154 8.557677 4.505360 4.295586 5.254921 0.000000 7.104260 7.472405 4.972880 6.497867 3.135247 2.101331 2.154684 5.147239 6.342697 7.211364 4.480978 5.239366 6.897276 8.332424 6.113025 4.865514 6.617692 5.464548 3.142956 6.313940 1.079448 6.535246 8.012075 7.752031 5.189237 4.722449 6.358909 7.005835 8.854906 8.462409 8.977455 4.459144 7.466859 5.568627 4.173206 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3031993 0.2025759 0.1688545 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= 970 RedAO= T EigKep= 1.00D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.18D-07 NBFU= 967 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= 1081 1081 1081 1081 1081 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94696610553 -1778.01120486161 -0.064238756081 -1778.01110994385 0.000094917763 -1778.01166777089 -0.000557827039 -1778.01170569476 -0.000037923872 -1778.01170995409 -0.000004259333 -1778.01171050964 -0.000000555549 -1778.01171054781 -0.000000038169 -1778.01171055376 -0.000000005943 -1778.01171055401 -0.000000000257 -1778.01171055420 -0.000000000186 -1778.01171055420 -0.000000000005 -1778.01171055 12 1.771901676947e+03 -8.239105096872e+03 2.662216620114e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT33202.600S Sat Aug 28 21:26:03 2021 GINC-DEPAZ06 PAULAPLA 28-Aug-2021 0 Single Point etaconazole_RSCONF54 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0117106 RMSD=6.960e-09 Dipole=-1.4477924,-1.4712822,-0.1446856 Quadrupole=1.372872,-7.6881254,6.3152535,1.2828947,4.0363073,1.3627806 PG=C01 [X(C14H15Cl2N3O2)] 0 0.841153451 -1.352979247 2.4361782518 0 3.9038903157 -1.7706156614 -1.9706554788 0 -2.1547013411 0.6333019917 -0.4188589971 0 -1.9448422517 -0.7083103908 1.3636197803 0 -0.1334983943 2.4606679744 0.9067685552 0 -0.6009291699 3.3524466825 -0.0076827214 0 1.6301630594 3.5858215775 0.2573238332 0 -1.2491718161 0.2534839557 0.5950779267 0 -2.9428888335 -0.5327376552 -0.7694059321 0 -2.7188072966 -1.483566594 0.4297889277 0 -0.9934258086 1.4609149294 1.5138672228 0 0.0514011554 -0.306101317 -0.0140109173 0 -4.3818452177 -0.0981246632 -0.9966838716 0 -5.2526879853 -1.236513581 -1.5322415383 0 1.019228943 -1.0107979096 0.7128810312 0 0.3275930532 -0.050124462 -1.3609192367 0 2.1961850784 -1.4668262223 0.1239860704 0 1.4944730475 -0.4871096751 -1.9770162606 0 1.1974933417 2.6127967318 1.0444497542 0 2.4162285422 -1.1986643781 -1.2206975987 0 0.4919504093 4.0035479824 -0.3635874279 0 -2.529894477 -0.9707081408 -1.6842587359 0 -3.6435226826 -1.7688539659 0.9312676445 0 -2.1656340094 -2.3816111951 0.140650064 0 -0.5159977294 1.117175835 2.4294905369 0 -1.9538428254 1.9135311656 1.7557707388 0 -4.3772726431 0.7343311964 -1.7075821201 0 -4.7829608422 0.2841837688 -0.0516483241 0 -6.2800196463 -0.8966330247 -1.687539664 0 -4.8738676402 -1.6057644669 -2.4908488556 0 -5.2852164864 -2.0818710822 -0.837510835 0 -0.3941489938 0.5140037055 -1.9362801272 0 2.9241173165 -2.0138095937 0.7076889763 0 1.6796187486 -0.273088397 -3.0216411957 0 1.7878410268 2.0050435341 1.7125533418 0 0.4677140928 4.8055752028 -1.0856487501