Gaussian 16 GINC-DUBNIO PAULAPLA Optimization etaconazole_RR CONF81 octanol EM64L-G16RevC.01 22-Jul-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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.344,-.4238,1.5605;2.728,4.6255,-.0917;-1.6332,-.3666,-.5752;-.4999,-1.1216,1.1934;-.346,-2.8612,-1.0146;.0141,-3.8712,-.2201;-1.814,-4.4119,-1.3946;-.3416,-.5901,-.0813;-2.5715,-.4006,.5036;-1.6669,-.5245,1.7231;.352,-1.604,-.9953;.4537,.7171,-.0611;-3.4655,.8206,.5079;-4.3351,.9399,-.7338;1.6455,.8715,.6463;.0078,1.8101,-.7981;2.3481,2.0676,.6446;.6911,3.0141,-.8224;-1.4417,-3.1934,-1.7031;1.8583,3.1327,-.0901;-.8895,-4.7783,-.4839;-3.1841,-1.3029,.3897;-1.4467,.4554,2.1664;-2.0734,-1.1714,2.4991;1.3742,-1.7925,-.6747;.3922,-1.1985,-2.0061;-4.1034,.7535,1.3944;-2.8569,1.7208,.6342;-3.7374,1.0462,-1.64;-4.9736,.0632,-.8587;-4.9863,1.8121,-.6688;-.9027,1.7271,-1.374;3.2651,2.1613,1.2096;.311,3.8419,-1.4045;-1.9159,-2.5341,-2.4125;-.8795,-5.7461,-.0066; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2556804/Gau-26877.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556804/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF81/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_RR CONF81 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 1.7324 1.7277 1.4007 1.4302 1.3901 1.4139 1.3346 1.4381 1.336 1.3073 1.3109 1.3484 1.5312 1.5302 1.5234 1.5135 1.0965 1.0978 1.089 1.0877 1.0899 1.3946 1.3917 1.5206 1.0942 1.0939 1.0907 1.0918 1.0904 1.3871 1.3846 1.0805 1.3835 1.0812 1.3831 1.081 1.0783 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 36 109.5862 106.0252 121.5117 109.8677 128.4901 102.6217 102.5242 106.2198 108.2314 110.3392 110.2282 111.9459 109.7607 102.483 111.7487 107.9239 114.4637 110.3626 109.5253 102.9794 111.2631 108.9175 111.702 113.4024 108.495 111.5343 107.9779 109.3128 111.3751 108.8979 107.6488 123.0548 119.8291 117.0992 113.5019 107.2884 109.6135 109.4484 110.3574 106.339 111.883 111.3998 110.8276 107.6781 107.387 107.4531 121.9706 116.1761 121.8488 122.2842 119.469 118.2468 119.0273 120.2452 120.7275 118.8032 120.1194 121.0772 110.0457 123.2032 126.7455 119.1797 119.8968 120.923 114.937 121.7752 123.2863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16.1124 134.4682 -105.4171 5.7657 128.7881 -110.7326 -33.057 -150.0856 87.4389 35.8111 -83.9833 156.4659 176.7562 0.5775 -95.5082 27.1741 144.0119 79.8988 -157.4189 -40.581 -0.6455 -179.8289 -176.4828 4.3338 -0.3406 179.2191 0.4002 179.5475 -0.0294 -179.5816 -61.0512 178.234 59.6717 54.721 -65.9939 175.4438 178.4728 57.7579 -60.8044 165.1521 -16.3843 47.0834 -134.453 -75.658 102.8056 -24.9447 94.5461 -142.4791 -146.1201 -26.6293 96.3454 89.7878 -150.7214 -27.7466 62.7238 -176.2387 -61.1708 178.6471 -60.3153 54.7525 -56.8157 64.2219 179.2897 0.6451 179.8438 -177.8578 1.341 -179.6376 0.4265 -1.0841 178.98 -62.2642 58.3254 177.9119 177.9194 -61.491 58.0955 61.2246 -178.1858 -58.5993 178.624 -1.3028 -0.6186 179.4546 0.1064 -179.7848 -179.9569 0.1518 179.8428 -0.4226 -0.2308 179.5038 -179.5948 0.6724 0.2953 -179.4374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2021.8656030286 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= 1.94D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.32D-07 NBFU= 565 Berny optimization. local minimum Step number 20 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00379 0.00472 0.00560 0.00646 0.01007 0.01172 0.01508 0.01866 0.02199 0.02248 0.02255 0.02283 0.02296 0.02305 0.02322 0.02634 0.02658 0.03119 0.03656 0.03761 0.03998 0.04359 0.04653 0.04921 0.05258 0.05436 0.05568 0.05603 0.05630 0.05821 0.07205 0.08253 0.08458 0.09118 0.09582 0.10454 0.11045 0.11318 0.12273 0.12435 0.14768 0.15553 0.15749 0.15984 0.15999 0.16004 0.16015 0.16024 0.16051 0.16739 0.18815 0.20967 0.21866 0.22179 0.22435 0.23266 0.23795 0.24487 0.24883 0.25009 0.25758 0.27024 0.28496 0.29124 0.30288 0.30546 0.31168 0.32099 0.32605 0.33840 0.34086 0.34280 0.34479 0.34591 0.34706 0.34754 0.34841 0.34940 0.35195 0.35825 0.35875 0.35949 0.36114 0.36200 0.37354 0.39038 0.40001 0.40868 0.41653 0.43431 0.44005 0.45462 0.47910 0.48369 0.49008 0.52689 0.53358 0.54969 0.55223 0.60017 0.63188 -5.59013121e-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 3.33631 3.32874 2.68677 2.74763 2.67216 2.71258 2.57095 2.74229 2.54347 2.49562 2.50403 2.57497 2.91085 2.90919 2.87770 2.86725 2.07109 2.07209 2.05774 2.05390 2.05973 2.64910 2.64272 2.88996 2.07176 2.06968 2.06661 2.06897 2.06665 2.63258 2.62759 2.04305 2.62390 2.04398 2.62362 2.04538 2.03735 2.03988 1.91022 1.85490 2.12712 1.91175 2.24122 1.79324 1.79588 1.85624 1.88691 1.91832 1.91452 1.95398 1.93129 1.78213 1.92662 1.87431 2.01714 1.92320 1.93060 1.79251 1.92668 1.88524 1.94830 1.98502 1.92105 1.94654 1.88671 1.89793 1.93842 1.88872 1.90486 2.15804 2.08195 2.04313 1.97219 1.87533 1.89573 1.91955 1.92847 1.86896 1.93937 1.93797 1.93579 1.88255 1.88313 1.88270 2.13553 2.01954 2.12811 2.13550 2.06739 2.08027 2.07231 2.10112 2.10975 2.06873 2.10543 2.10901 1.92314 2.14232 2.21773 2.07586 2.08886 2.11847 2.00073 2.12723 2.15521 0.13125 2.18625 -1.98723 0.25374 2.40777 -1.76943 -0.49306 -2.52968 1.60246 0.64130 -1.43804 2.74399 3.07149 0.00767 -1.63939 0.49640 2.56238 1.40862 -2.73878 -0.67280 -0.00842 3.13244 -3.06571 0.07515 -0.00465 3.13062 0.00516 -3.13566 -0.00018 -3.13533 -1.00945 -3.11523 1.07743 1.00777 -1.09801 3.09465 -3.11106 1.06634 -1.02418 2.95266 -0.20131 0.89380 -2.26016 -1.24775 1.88147 -0.53597 1.52820 -2.56844 -2.62765 -0.56348 1.62306 1.45136 -2.76766 -0.58112 1.10725 -3.05530 -1.03911 3.11804 -1.04451 0.97168 -0.96473 1.15590 -3.11109 0.00620 -3.13684 -3.12327 0.01687 3.14112 0.00639 -0.01204 3.13641 -1.06603 1.02934 3.12251 3.12168 -1.06614 1.02703 1.06204 -3.12578 -1.03261 3.13040 -0.01170 -0.00982 3.13126 0.00029 -3.13764 3.13497 -0.00296 3.14054 -0.00275 -0.00054 3.13935 -3.13591 0.00740 0.00201 -3.13787 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00030 0.00032 0.00030 -0.00032 -0.00035 -0.00034 -0.00015 -0.00015 -0.00014 -0.00005 -0.00005 -0.00003 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00000 -0.00004 -0.00000 0.00003 -0.00001 0.00005 0.00001 -0.00005 -0.00001 -0.00004 -0.00009 -0.00007 -0.00004 -0.00009 -0.00007 -0.00003 -0.00008 -0.00006 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 0.00022 0.00023 0.00019 0.00021 0.00021 0.00017 0.00022 0.00022 0.00019 -0.00006 -0.00006 -0.00007 -0.00005 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 0.00004 0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00000 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0.00006 0.00006 -0.00003 0.00004 0.00003 0.00013 -0.00003 0.00015 -0.00001 -0.00018 0.00005 -0.00022 -0.00006 0.00025 0.00003 0.00004 -0.00001 0.00000 0.00005 -0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00003 0.00007 0.00004 0.00008 0.00002 0.00006 -0.00006 -0.00005 -0.00006 -0.00003 -0.00002 -0.00003 -0.00007 -0.00006 -0.00007 0.00006 0.00006 0.00005 0.00002 0.00003 0.00002 0.00006 0.00006 0.00005 0.00000 0.00001 -0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00009 -0.00008 -0.00009 -0.00010 -0.00009 -0.00010 -0.00010 -0.00009 -0.00010 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00004 0.00004 0.00007 -0.00005 -0.00001 0.00000 0.00001 -0.00003 -0.00005 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00008 -0.00010 -0.00002 -0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00034 0.00039 0.00038 -0.00031 -0.00036 -0.00033 -0.00022 -0.00020 -0.00021 0.00003 0.00004 0.00005 0.00002 0.00003 -0.00005 0.00008 0.00007 -0.00007 0.00006 0.00005 0.00009 -0.00002 0.00011 -0.00001 -0.00015 0.00003 -0.00017 -0.00005 0.00021 0.00002 0.00000 -0.00010 -0.00007 0.00001 -0.00010 -0.00006 -0.00001 -0.00012 -0.00008 0.00002 0.00006 0.00004 0.00008 -0.00001 0.00003 0.00017 0.00018 0.00013 0.00018 0.00019 0.00015 0.00015 0.00016 0.00011 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00016 -0.00015 -0.00016 -0.00016 -0.00015 -0.00016 -0.00016 -0.00015 -0.00016 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00003 3.33631 3.32873 2.68672 2.74766 2.67217 2.71256 2.57097 2.74229 2.54347 2.49563 2.50404 2.57498 2.91087 2.90922 2.87772 2.86724 2.07109 2.07210 2.05774 2.05389 2.05974 2.64909 2.64272 2.88995 2.07177 2.06969 2.06661 2.06898 2.06665 2.63258 2.62759 2.04305 2.62391 2.04398 2.62363 2.04538 2.03735 2.03988 1.91024 1.85487 2.12713 1.91174 2.24122 1.79325 1.79588 1.85623 1.88688 1.91835 1.91459 1.95393 1.93128 1.78213 1.92663 1.87429 2.01709 1.92322 1.93063 1.79254 1.92669 1.88525 1.94827 1.98502 1.92103 1.94656 1.88674 1.89792 1.93850 1.88862 1.90485 2.15804 2.08195 2.04314 1.97222 1.87532 1.89571 1.91955 1.92847 1.86895 1.93939 1.93798 1.93578 1.88254 1.88313 1.88269 2.13551 2.01956 2.12811 2.13550 2.06739 2.08028 2.07231 2.10112 2.10975 2.06873 2.10543 2.10901 1.92315 2.14231 2.21772 2.07586 2.08886 2.11846 2.00072 2.12724 2.15521 0.13158 2.18664 -1.98685 0.25343 2.40741 -1.76976 -0.49328 -2.52988 1.60225 0.64132 -1.43800 2.74404 3.07150 0.00770 -1.63944 0.49648 2.56245 1.40855 -2.73872 -0.67275 -0.00833 3.13241 -3.06560 0.07514 -0.00479 3.13065 0.00499 -3.13570 0.00003 -3.13531 -1.00944 -3.11533 1.07736 1.00778 -1.09811 3.09459 -3.11107 1.06622 -1.02426 2.95268 -0.20125 0.89384 -2.26008 -1.24776 1.88150 -0.53580 1.52838 -2.56831 -2.62748 -0.56329 1.62320 1.45150 -2.76750 -0.58100 1.10725 -3.05530 -1.03912 3.11802 -1.04453 0.97165 -0.96473 1.15591 -3.11110 0.00625 -3.13682 -3.12327 0.01685 3.14109 0.00636 -0.01203 3.13642 -1.06619 1.02919 3.12235 3.12152 -1.06630 1.02687 1.06188 -3.12593 -1.03276 3.13040 -0.01170 -0.00981 3.13127 0.00028 -3.13767 3.13496 -0.00298 3.14052 -0.00277 -0.00056 3.13934 -3.13589 0.00741 0.00205 -3.13784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001273 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.379884e-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 1.7655 1.7615 1.4218 1.454 1.414 1.4354 1.3605 1.4512 1.3459 1.3206 1.3251 1.3626 1.5404 1.5395 1.5228 1.5173 1.096 1.0965 1.0889 1.0869 1.09 1.4018 1.3985 1.5293 1.0963 1.0952 1.0936 1.0949 1.0936 1.3931 1.3905 1.0811 1.3885 1.0816 1.3884 1.0824 1.0781 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 109.4477 106.278 121.875 109.5355 128.4124 102.7451 102.8964 106.3544 108.1122 109.9114 109.6941 111.9549 110.6549 102.1086 110.3871 107.3901 115.5735 110.191 110.6151 102.7032 110.3907 108.0165 111.6294 113.7334 110.0682 111.5285 108.1005 108.7436 111.0634 108.2156 109.1406 123.6465 119.2872 117.0627 112.9983 107.4484 108.6171 109.9823 110.4932 107.0834 111.1178 111.0375 110.9129 107.862 107.8955 107.8708 122.3571 115.7112 121.9317 122.3553 118.4527 119.1909 118.7346 120.3856 120.8798 118.5296 120.6324 120.8376 110.1877 122.7458 127.0665 118.9381 119.6826 121.3792 114.6332 121.8813 123.4844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7.52 125.2627 -113.86 14.5382 137.9549 -101.3811 -28.2505 -144.9399 91.814 36.7436 -82.3934 157.2189 175.9834 0.4395 -93.93 28.4418 146.8136 80.7079 -156.9203 -38.5485 -0.4825 179.4755 -175.6522 4.3058 -0.2661 179.3714 0.2958 -179.66 -0.0101 -179.6411 -57.8371 -178.4895 61.7323 57.741 -62.9115 177.3103 -178.2506 61.097 -58.6812 169.175 -11.534 51.2112 -129.4978 -71.4908 107.8002 -30.7088 87.5594 -147.1609 -150.5535 -32.2853 92.9944 83.1566 -158.5753 -33.2956 63.4408 -175.0558 -59.5365 178.6507 -59.8459 55.6734 -55.275 66.2284 -178.2522 0.3554 -179.728 -178.9502 0.9664 179.9727 0.366 -0.6901 179.7032 -61.0788 58.9766 178.9066 178.859 -61.0856 58.8445 60.8504 -179.0941 -59.1641 179.3589 -0.6703 -0.5629 179.4078 0.0167 -179.7734 179.6207 -0.1695 179.9395 -0.1578 -0.0311 179.8717 -179.6742 0.4238 0.1155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0433426642 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 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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 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0.4271504 0.1641946 0.1357452 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 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= 2.09D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.02D-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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 1.16419039e+00 1.82773104e+00 -9.54072608e-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 0.007918127 -0.010247768 0.008311162 0.007614796 0.013232402 -0.000049428 -0.006255287 0.001993123 -0.014273603 0.005663492 -0.010756456 0.009559948 0.001580395 0.011155386 -0.005675416 0.013304224 -0.004988259 0.012391505 -0.011073036 -0.009767238 -0.003528823 0.010700742 0.003946876 -0.007464302 -0.009201783 -0.000466097 0.007168702 -0.008690974 0.003358745 0.009512608 0.007049595 0.002784835 -0.003244239 -0.000344757 0.000989055 -0.000863983 -0.001246681 0.002858703 0.001772783 -0.002080295 0.000735676 -0.002652153 -0.001636476 0.004271847 -0.003093557 -0.004136912 0.000924158 -0.003284577 0.004125935 0.001222398 0.002508976 -0.003001628 0.002748163 -0.003152074 -0.006012515 0.010394577 -0.011422748 -0.003528593 -0.006624727 0.000282564 -0.002148413 -0.016669964 0.006822846 0.001128557 -0.000573516 -0.000925918 0.001269096 0.000446453 -0.001438671 0.000475506 -0.001377190 -0.000285024 -0.000427016 0.000232655 0.001469505 -0.001842679 0.000997057 0.000001524 -0.000778203 -0.000609842 0.001679757 0.001906487 0.000041791 -0.000530469 0.001978381 -0.000217636 -0.001275607 -0.000943398 -0.002108701 -0.000009492 -0.001393488 0.001976337 0.000256767 -0.001136188 -0.001752251 0.000538808 0.000465712 0.000081278 0.000266994 0.000217169 0.001276460 -0.000334298 0.000530159 0.000893628 0.000582497 -0.000050052 -0.000401960 0.000377437 0.016669964 0.005369635 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.94399014541 -1777.94401957226 -0.000029426850 -1777.94401957289 -0.000000000628 -1777.94401990344 -0.000000330554 -1777.94401992269 -0.000000019250 -1777.94401992492 -0.000000002226 -1777.94401992509 -0.000000000168 -1777.94401992523 -0.000000000142 -1777.94401992497 0.000000000258 -1777.94401992524 -0.000000000265 -1777.94401993 10 1.772221847531e+03 -8.189787746895e+03 2.637241232357e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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) PT204082.500S 2021-07-22T23:41:19.000 Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.419909 0.375675 0.012537 0.063723 0.183683 -0.130939 -0.236866 -0.235581 0.359361 -0.434546 -1.016136 0.237558 -0.419017 -0.540754 -0.433580 -0.336068 -0.146540 -0.911184 0.004472 0.488931 -0.035696 0.193549 0.188908 0.202243 0.234230 0.231663 0.162203 0.164177 0.148893 0.153193 0.153286 0.176444 0.190745 0.179718 0.186301 0.165507 -0.00000 -101.56530 -101.56257 -19.14668 -19.14243 -14.40608 -14.34462 -14.31357 -10.30477 -10.25769 -10.25335 -10.24131 -10.22801 -10.22492 -10.22244 -10.22221 -10.20937 -10.20279 -10.19626 -10.19570 -10.16883 -10.15548 -9.47984 -9.47746 -7.24439 -7.24208 -7.23475 -7.23434 -7.23238 -7.23173 -1.11069 -1.08664 -1.01076 -0.91911 -0.91355 -0.88345 -0.85499 -0.84042 -0.81438 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0.92849 0.93273 0.94206 0.95417 0.95963 0.97140 0.97427 0.98442 0.99319 0.99462 1.00200 1.00994 1.01996 1.02286 1.03850 1.04732 1.05697 1.08038 1.08781 1.08867 1.10148 1.11236 1.13211 1.14619 1.15213 1.16847 1.18201 1.19798 1.20132 1.22059 1.22413 1.23300 1.24714 1.25083 1.26120 1.26571 1.26896 1.29616 1.29852 1.31814 1.32511 1.33183 1.34028 1.34388 1.36633 1.37724 1.39144 1.40930 1.41655 1.45210 1.45672 1.47307 1.48694 1.50196 1.51079 1.51709 1.52282 1.52394 1.54328 1.54919 1.56028 1.56673 1.56868 1.57931 1.59217 1.59414 1.60393 1.61805 1.62347 1.63507 1.64609 1.65588 1.65923 1.66294 1.67897 1.68856 1.69171 1.69714 1.70817 1.71766 1.72959 1.73928 1.74834 1.75192 1.76918 1.77379 1.77806 1.78625 1.79848 1.81099 1.81647 1.82060 1.83262 1.83948 1.85198 1.86682 1.87634 1.89544 1.91100 1.91610 1.92315 1.93403 1.94209 1.95126 1.95751 1.97577 1.98018 1.99022 2.00711 2.01337 2.03817 2.05377 2.05970 2.06659 2.07887 2.10494 2.10930 2.13391 2.14600 2.15620 2.18273 2.18953 2.20540 2.21199 2.22648 2.23568 2.24721 2.27130 2.27569 2.28402 2.30126 2.30320 2.31679 2.31986 2.34435 2.35759 2.36476 2.37181 2.39313 2.39927 2.40252 2.42387 2.45060 2.46577 2.47435 2.48527 2.50725 2.52242 2.53023 2.53937 2.55227 2.56473 2.57710 2.59150 2.59536 2.59858 2.60889 2.61246 2.63697 2.64719 2.65417 2.65988 2.67451 2.67553 2.68247 2.70040 2.70362 2.71000 2.73459 2.74258 2.75296 2.77120 2.78173 2.78435 2.79238 2.79996 2.80464 2.82111 2.83238 2.84407 2.85226 2.86368 2.87610 2.88430 2.89638 2.90643 2.91743 2.92323 2.94644 2.94918 2.96377 2.99015 2.99254 3.01089 3.05893 3.07249 3.08692 3.09122 3.10698 3.12477 3.13681 3.15809 3.17338 3.19187 3.19907 3.21815 3.22619 3.25067 3.26470 3.33718 3.37058 3.41222 3.43831 3.48439 3.51853 3.53160 3.55637 3.57660 3.67196 3.67491 3.68523 3.79045 3.80673 3.81174 3.81685 3.82369 3.83864 3.84882 3.86069 3.87586 3.95329 3.98633 4.01174 4.06568 4.07114 4.10844 4.14301 4.15908 4.19829 4.22811 4.27430 4.30977 4.38622 4.46598 4.63966 4.81247 4.82671 5.09703 5.19227 5.27494 5.44189 5.44556 5.51916 5.56796 5.77349 9.76737 9.82315 23.47767 23.75200 23.83655 23.86576 23.88374 23.89915 23.91239 23.93575 23.95255 23.96454 23.99238 24.03261 24.06527 24.15305 25.82683 25.92962 26.10938 26.32726 26.58142 26.74060 35.48327 35.54596 35.67756 49.97758 50.00714 215.75794 215.82536 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.444278 0.387290 0.021535 0.051387 0.207595 -0.155898 -0.230772 -0.260696 0.290894 -0.399553 -0.966111 0.245864 -0.404122 -0.541144 -0.472981 -0.346419 -0.145675 -0.914598 -0.036883 0.471979 -0.027570 0.204617 0.190668 0.204787 0.231045 0.232231 0.165316 0.166774 0.151235 0.154034 0.154926 0.182115 0.194281 0.182950 0.194188 0.172429 -0.00000 9.18265633e-01 1.87219729e+00 -5.47433831e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3340 4.7587 -0.1391 5.3020 -164.4661 -135.2670 -132.3704 -6.1540 -7.0975 4.7764 -20.4316 8.7675 11.6641 -6.1540 -7.0975 4.7764 71.2779 29.1561 9.6709 7.2363 -0.9740 55.8234 -6.8930 11.9650 2.6496 -9.4947 -7969.9394 -2569.2732 -812.6404 17.0905 -261.6697 -30.2938 0.6802 -23.2282 2.5344 -1552.3772 -1373.8558 -564.1090 -54.9316 -33.2043 -18.3973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1777.9440199 2.897E-9 5.535E-6 5.610163,-12.3708696,6.7607066,-8.1091212,-6.4313634,-3.6578454 C01 [X(C14H15Cl2N3O2)] -0.9929627 1.8237061 -0.1986265 -0.000003857 0.000003568 0.000001936 -0.000001401 -0.000004520 -0.000010605 0.000011603 -0.000004564 0.000000957 -0.000004978 0.000008675 0.000008573 0.000004753 0.000005026 0.000006450 -0.000004772 0.000001269 0.000012789 -0.000013312 -0.000001089 0.000019623 -0.000013979 0.000001073 -0.000007054 -0.000006215 0.000000167 0.000002299 0.000006540 0.000006062 -0.000002282 0.000003535 -0.000007352 0.000007085 0.000005884 0.000003316 0.000001626 -0.000000239 0.000000445 -0.000005891 0.000002237 -0.000000278 -0.000001695 0.000000892 0.000003348 0.000000105 -0.000000446 -0.000001645 -0.000003479 -0.000003124 -0.000000431 -0.000006707 -0.000001152 -0.000004294 -0.000007205 0.000008015 -0.000005538 -0.000001870 0.000004700 0.000003662 -0.000006609 0.000006055 -0.000011711 0.000006787 0.000001679 0.000002708 0.000001692 -0.000003453 0.000008476 -0.000002854 -0.000001661 0.000007255 0.000002508 -0.000001216 -0.000002802 0.000001875 -0.000002092 -0.000001881 0.000003261 -0.000001773 0.000005739 -0.000002431 0.000003156 0.000001952 -0.000006264 0.000000690 -0.000002626 -0.000004717 0.000000025 -0.000002268 -0.000002540 0.000000337 -0.000001606 -0.000004997 0.000000575 -0.000003215 -0.000004973 0.000001073 0.000001767 -0.000004024 0.000002265 -0.000003073 -0.000011230 0.000001841 -0.000006283 0.000005819 -0.000002187 0.000000668 0.000014041 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.56,-.4416,1.4558;2.9067,4.6929,-.1213;-1.576,-.2507,-.5475;-.4451,-1.0356,1.2576;-.4118,-2.7952,-.996;-.1726,-3.8428,-.1616;-1.9966,-4.2433,-1.4318;-.2723,-.5155,-.0459;-2.551,-.4412,.5142;-1.6693,-.4752,1.7553;.3805,-1.5804,-.9474;.5613,.7787,-.0433;-3.5918,.6623,.4802;-4.4213,.6619,-.8046;1.8058,.8998,.5905;.0776,1.9054,-.716;2.5278,2.0911,.575;.7771,3.1065,-.7543;-1.5049,-3.0516,-1.7383;1.999,3.1834,-.0996;-1.1453,-4.6836,-.4633;-3.0201,-1.4191,.3566;-1.4944,.531,2.1545;-2.044,-1.1291,2.5413;1.3738,-1.8392,-.59;.4583,-1.1725,-1.9551;-4.2463,.5237,1.3488;-3.0853,1.6247,.6094;-3.7883,.8192,-1.6823;-4.9445,-.291,-.9343;-5.172,1.457,-.7848;-.8779,1.8354,-1.2169;3.4816,2.1595,1.0806;.3746,3.9625,-1.2804;-1.8912,-2.357,-2.4667;-1.2414,-5.6424,.0232; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization etaconazole_RR CONF81 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.56,-.4416,1.4558;2.9067,4.6929,-.1213;-1.576,-.2507,-.5475;-.4451,-1.0356,1.2576;-.4118,-2.7952,-.996;-.1726,-3.8428,-.1616;-1.9966,-4.2433,-1.4318;-.2723,-.5155,-.0459;-2.551,-.4412,.5142;-1.6693,-.4752,1.7553;.3805,-1.5804,-.9474;.5613,.7787,-.0433;-3.5918,.6623,.4802;-4.4213,.6619,-.8046;1.8058,.8998,.5905;.0776,1.9054,-.716;2.5278,2.0911,.575;.7771,3.1065,-.7543;-1.5049,-3.0516,-1.7383;1.999,3.1834,-.0996;-1.1453,-4.6836,-.4633;-3.0201,-1.4191,.3566;-1.4944,.531,2.1545;-2.044,-1.1291,2.5413;1.3738,-1.8392,-.59;.4583,-1.1725,-1.9551;-4.2463,.5237,1.3488;-3.0853,1.6247,.6094;-3.7883,.8192,-1.6823;-4.9445,-.291,-.9343;-5.172,1.457,-.7848;-.8779,1.8354,-1.2169;3.4816,2.1595,1.0806;.3746,3.9625,-1.2804;-1.8912,-2.357,-2.4667;-1.2414,-5.6424,.0232; Optimization etaconazole_RR CONF81 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_RR/octanol/CONF81/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 1.7655 1.7615 1.4218 1.454 1.414 1.4354 1.3605 1.4512 1.3459 1.3206 1.3251 1.3626 1.5404 1.5395 1.5228 1.5173 1.096 1.0965 1.0889 1.0869 1.09 1.4018 1.3985 1.5293 1.0963 1.0952 1.0936 1.0949 1.0936 1.3931 1.3905 1.0811 1.3885 1.0816 1.3884 1.0824 1.0781 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 109.4477 106.278 121.875 109.5355 128.4124 102.7451 102.8964 106.3544 108.1122 109.9114 109.6941 111.9549 110.6549 102.1086 110.3871 107.3901 115.5735 110.191 110.6151 102.7032 110.3907 108.0165 111.6294 113.7334 110.0682 111.5285 108.1005 108.7436 111.0634 108.2156 109.1406 123.6465 119.2872 117.0627 112.9983 107.4484 108.6171 109.9823 110.4932 107.0834 111.1178 111.0375 110.9129 107.862 107.8955 107.8708 122.3571 115.7112 121.9317 122.3553 118.4527 119.1909 118.7346 120.3856 120.8798 118.5296 120.6324 120.8376 110.1877 122.7458 127.0665 118.9381 119.6826 121.3792 114.6332 121.8813 123.4844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7.52 125.2627 -113.86 14.5382 137.9549 -101.3811 -28.2505 -144.9399 91.814 36.7436 -82.3934 157.2189 175.9834 0.4395 -93.93 28.4418 146.8136 80.7079 -156.9203 -38.5485 -0.4825 179.4755 -175.6522 4.3058 -0.2661 179.3714 0.2958 -179.66 -0.0101 -179.6411 -57.8371 -178.4895 61.7323 57.741 -62.9115 177.3103 -178.2506 61.097 -58.6812 169.175 -11.534 51.2112 -129.4978 -71.4908 107.8002 -30.7088 87.5594 -147.1609 -150.5535 -32.2853 92.9944 83.1566 -158.5753 -33.2956 63.4408 -175.0558 -59.5365 178.6507 -59.8459 55.6734 -55.275 66.2284 -178.2522 0.3554 -179.728 -178.9502 0.9664 179.9727 0.366 -0.6901 179.7032 -61.0788 58.9766 178.9066 178.859 -61.0856 58.8445 60.8504 -179.0941 -59.1641 179.3589 -0.6703 -0.5629 179.4078 0.0167 -179.7734 179.6207 -0.1695 179.9395 -0.1578 -0.0311 179.8717 -179.6742 0.4238 0.1155 -179.7866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00243 0.00371 0.00423 0.00444 0.00682 0.00810 0.00853 0.01385 0.01708 0.01790 0.02097 0.02352 0.02473 0.02566 0.02742 0.03024 0.03413 0.03621 0.03688 0.03794 0.03996 0.04228 0.04419 0.04536 0.04546 0.04683 0.05216 0.05382 0.05807 0.06179 0.06954 0.07273 0.07308 0.08387 0.08687 0.09074 0.10177 0.10386 0.10681 0.10886 0.11285 0.11657 0.11729 0.11843 0.12103 0.12289 0.13314 0.13922 0.15013 0.15437 0.15707 0.15854 0.17816 0.18220 0.19264 0.20018 0.20226 0.20884 0.21146 0.22391 0.23299 0.23505 0.24082 0.25102 0.25337 0.25482 0.26197 0.28505 0.28642 0.29303 0.30067 0.30393 0.31973 0.32535 0.32928 0.32960 0.33060 0.33279 0.33616 0.34144 0.34326 0.34478 0.34812 0.35216 0.36101 0.36140 0.36313 0.36493 0.36908 0.37346 0.38247 0.38458 0.40347 0.42671 0.44349 0.45259 0.46384 0.49740 0.50306 0.51960 0.55441 Angle between quadratic step and forces= 71.27 degrees. 1 2 0.00018583 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33631 3.32874 2.68677 2.74763 2.67216 2.71258 2.57095 2.74229 2.54347 2.49562 2.50403 2.57497 2.91085 2.90919 2.87770 2.86725 2.07109 2.07209 2.05774 2.05390 2.05973 2.64910 2.64272 2.88996 2.07176 2.06968 2.06661 2.06897 2.06665 2.63258 2.62759 2.04305 2.62390 2.04398 2.62362 2.04538 2.03735 2.03988 1.91022 1.85490 2.12712 1.91175 2.24122 1.79324 1.79588 1.85624 1.88691 1.91832 1.91452 1.95398 1.93129 1.78213 1.92662 1.87431 2.01714 1.92320 1.93060 1.79251 1.92668 1.88524 1.94830 1.98502 1.92105 1.94654 1.88671 1.89793 1.93842 1.88872 1.90486 2.15804 2.08195 2.04313 1.97219 1.87533 1.89573 1.91955 1.92847 1.86896 1.93937 1.93797 1.93579 1.88255 1.88313 1.88270 2.13553 2.01954 2.12811 2.13550 2.06739 2.08027 2.07231 2.10112 2.10975 2.06873 2.10543 2.10901 1.92314 2.14232 2.21773 2.07586 2.08886 2.11847 2.00073 2.12723 2.15521 0.13125 2.18625 -1.98723 0.25374 2.40777 -1.76943 -0.49306 -2.52968 1.60246 0.64130 -1.43804 2.74399 3.07149 0.00767 -1.63939 0.49640 2.56238 1.40862 -2.73878 -0.67280 -0.00842 3.13244 -3.06571 0.07515 -0.00465 3.13062 0.00516 -3.13566 -0.00018 -3.13533 -1.00945 -3.11523 1.07743 1.00777 -1.09801 3.09465 -3.11106 1.06634 -1.02418 2.95266 -0.20131 0.89380 -2.26016 -1.24775 1.88147 -0.53597 1.52820 -2.56844 -2.62765 -0.56348 1.62306 1.45136 -2.76766 -0.58112 1.10725 -3.05530 -1.03911 3.11804 -1.04451 0.97168 -0.96473 1.15590 -3.11109 0.00620 -3.13684 -3.12327 0.01687 3.14112 0.00639 -0.01204 3.13641 -1.06603 1.02934 3.12251 3.12168 -1.06614 1.02703 1.06204 -3.12578 -1.03261 3.13040 -0.01170 -0.00982 3.13126 0.00029 -3.13764 3.13497 -0.00296 3.14054 -0.00275 -0.00054 3.13935 -3.13591 0.00740 0.00201 -3.13787 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00003 0.00001 -0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00020 0.00026 0.00027 -0.00014 -0.00018 -0.00015 -0.00018 -0.00017 -0.00018 0.00009 0.00011 0.00010 -0.00007 0.00001 0.00011 0.00022 0.00022 0.00002 0.00013 0.00013 0.00005 -0.00000 0.00013 0.00008 -0.00007 0.00001 -0.00009 -0.00003 0.00010 0.00002 -0.00002 -0.00010 -0.00009 -0.00001 -0.00009 -0.00008 -0.00004 -0.00012 -0.00011 0.00006 0.00011 0.00008 0.00013 0.00004 0.00009 0.00003 0.00004 0.00001 0.00004 0.00006 0.00003 -0.00000 0.00001 -0.00002 0.00007 0.00008 0.00007 0.00004 0.00006 0.00004 0.00007 0.00009 0.00008 -0.00001 -0.00000 -0.00006 -0.00005 -0.00002 -0.00003 0.00003 0.00002 -0.00021 -0.00020 -0.00021 -0.00023 -0.00023 -0.00024 -0.00023 -0.00022 -0.00024 0.00004 0.00004 0.00004 0.00003 -0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00004 0.00004 0.00007 -0.00007 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00004 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00007 -0.00008 0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00020 0.00026 0.00027 -0.00014 -0.00018 -0.00015 -0.00018 -0.00017 -0.00018 0.00009 0.00011 0.00010 -0.00007 0.00001 0.00011 0.00022 0.00022 0.00002 0.00013 0.00013 0.00005 -0.00000 0.00013 0.00008 -0.00007 0.00001 -0.00009 -0.00003 0.00010 0.00002 -0.00002 -0.00010 -0.00009 -0.00001 -0.00009 -0.00008 -0.00004 -0.00012 -0.00011 0.00006 0.00011 0.00008 0.00013 0.00004 0.00009 0.00003 0.00004 0.00001 0.00004 0.00006 0.00003 -0.00000 0.00001 -0.00002 0.00007 0.00008 0.00007 0.00004 0.00006 0.00004 0.00007 0.00009 0.00008 -0.00001 -0.00000 -0.00006 -0.00005 -0.00002 -0.00003 0.00003 0.00002 -0.00021 -0.00020 -0.00021 -0.00023 -0.00023 -0.00024 -0.00023 -0.00022 -0.00024 0.00004 0.00004 0.00004 0.00003 -0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 3.33630 3.32871 2.68672 2.74766 2.67218 2.71256 2.57096 2.74229 2.54347 2.49563 2.50403 2.57497 2.91086 2.90920 2.87771 2.86724 2.07108 2.07210 2.05774 2.05389 2.05974 2.64909 2.64272 2.88994 2.07176 2.06969 2.06661 2.06897 2.06665 2.63257 2.62759 2.04305 2.62390 2.04398 2.62363 2.04538 2.03735 2.03988 1.91022 1.85486 2.12714 1.91175 2.24121 1.79325 1.79588 1.85623 1.88688 1.91835 1.91459 1.95391 1.93130 1.78212 1.92662 1.87428 2.01711 1.92321 1.93063 1.79251 1.92671 1.88525 1.94827 1.98502 1.92105 1.94655 1.88673 1.89792 1.93849 1.88864 1.90486 2.15803 2.08195 2.04314 1.97222 1.87534 1.89569 1.91955 1.92847 1.86896 1.93938 1.93798 1.93578 1.88254 1.88314 1.88269 2.13552 2.01956 2.12811 2.13550 2.06739 2.08028 2.07231 2.10112 2.10975 2.06873 2.10544 2.10901 1.92315 2.14231 2.21773 2.07586 2.08886 2.11846 2.00072 2.12724 2.15521 0.13145 2.18651 -1.98696 0.25360 2.40759 -1.76958 -0.49325 -2.52985 1.60228 0.64139 -1.43792 2.74409 3.07142 0.00768 -1.63928 0.49662 2.56260 1.40864 -2.73865 -0.67267 -0.00837 3.13243 -3.06558 0.07523 -0.00471 3.13063 0.00508 -3.13568 -0.00008 -3.13531 -1.00947 -3.11533 1.07734 1.00776 -1.09810 3.09457 -3.11110 1.06622 -1.02429 2.95272 -0.20120 0.89389 -2.26003 -1.24771 1.88156 -0.53594 1.52824 -2.56843 -2.62761 -0.56343 1.62309 1.45135 -2.76765 -0.58113 1.10732 -3.05522 -1.03904 3.11808 -1.04445 0.97173 -0.96466 1.15599 -3.11101 0.00620 -3.13685 -3.12333 0.01682 3.14110 0.00636 -0.01201 3.13643 -1.06624 1.02914 3.12230 3.12144 -1.06637 1.02679 1.06181 -3.12601 -1.03285 3.13045 -0.01166 -0.00978 3.13129 0.00029 -3.13766 3.13498 -0.00297 3.14052 -0.00276 -0.00055 3.13935 -3.13591 0.00739 0.00204 -3.13785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000901 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.819372e-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 1.7655 1.7615 1.4218 1.454 1.414 1.4354 1.3605 1.4512 1.3459 1.3206 1.3251 1.3626 1.5404 1.5395 1.5228 1.5173 1.096 1.0965 1.0889 1.0869 1.09 1.4018 1.3985 1.5293 1.0963 1.0952 1.0936 1.0949 1.0936 1.3931 1.3905 1.0811 1.3885 1.0816 1.3884 1.0824 1.0781 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 109.4477 106.278 121.875 109.5355 128.4124 102.7451 102.8964 106.3544 108.1122 109.9114 109.6941 111.9549 110.6549 102.1086 110.3871 107.3901 115.5735 110.191 110.6151 102.7032 110.3907 108.0165 111.6294 113.7334 110.0682 111.5285 108.1005 108.7436 111.0634 108.2156 109.1406 123.6465 119.2872 117.0627 112.9983 107.4484 108.6171 109.9823 110.4932 107.0834 111.1178 111.0375 110.9129 107.862 107.8955 107.8708 122.3571 115.7112 121.9317 122.3553 118.4527 119.1909 118.7346 120.3856 120.8798 118.5296 120.6324 120.8376 110.1877 122.7458 127.0665 118.9381 119.6826 121.3792 114.6332 121.8813 123.4844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7.52 125.2627 -113.86 14.5382 137.9549 -101.3811 -28.2505 -144.9399 91.814 36.7436 -82.3934 157.2189 175.9834 0.4395 -93.93 28.4418 146.8136 80.7079 -156.9203 -38.5485 -0.4825 179.4755 -175.6522 4.3058 -0.2661 179.3714 0.2958 -179.66 -0.0101 -179.6411 -57.8371 -178.4895 61.7323 57.741 -62.9115 177.3103 -178.2506 61.097 -58.6812 169.175 -11.534 51.2112 -129.4978 -71.4908 107.8002 -30.7088 87.5594 -147.1609 -150.5535 -32.2853 92.9944 83.1566 -158.5753 -33.2956 63.4408 -175.0558 -59.5365 178.6507 -59.8459 55.6734 -55.275 66.2284 -178.2522 0.3554 -179.728 -178.9502 0.9664 179.9727 0.366 -0.6901 179.7032 -61.0788 58.9766 178.9066 178.859 -61.0856 58.8445 60.8504 -179.0941 -59.1641 179.3589 -0.6703 -0.5629 179.4078 0.0167 -179.7734 179.6207 -0.1695 179.9395 -0.1578 -0.0311 179.8717 -179.6742 0.4238 0.1155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2002.4284723994 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 -0.0431805874 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.382496 0.000000 4.599560 6.686978 0.000000 3.069631 6.778791 2.270064 0.000000 4.514652 8.237072 2.833876 2.859323 0.000000 4.653036 9.074250 3.875763 3.157300 1.360486 0.000000 6.599479 10.276911 4.110905 4.464207 2.190509 2.258510 0.000000 3.206579 6.102364 1.421777 1.414048 2.473683 3.330804 4.334793 0.000000 5.197009 7.519943 1.453986 2.311018 3.521098 4.205299 4.307019 2.347783 0.000000 4.240000 7.153375 2.315587 1.435436 3.812262 4.153970 4.946081 2.279890 1.522816 0.000000 3.438365 6.813110 2.399129 2.416668 1.451160 2.458027 3.602224 1.540355 3.468103 3.567600 0.000000 2.780522 4.563695 2.425343 2.448938 3.824622 4.680964 5.804459 1.539475 3.389101 3.127840 2.532904 0.000000 6.325748 7.670608 2.439931 3.659104 4.924012 5.692018 5.501425 3.561411 1.517282 2.572137 4.779851 4.187666 0.000000 7.420613 8.391361 2.999124 4.790023 5.297580 6.225569 5.507633 4.379108 2.540484 3.926793 5.301467 5.041825 1.529299 0.000000 1.765499 4.013249 3.749081 3.042631 4.592188 5.193488 6.708186 2.593569 4.559196 3.914576 3.247816 1.401841 5.403997 6.385925 0.000000 4.048108 4.015896 2.722449 3.580173 4.734290 5.780281 6.528470 2.536149 3.732235 3.850478 3.506557 1.398469 4.054749 4.668449 2.388459 0.000000 2.681746 2.719876 4.856512 4.368161 5.914872 6.560969 8.038801 3.875627 5.675484 5.059157 4.517615 2.443707 6.284958 7.227469 1.393101 2.775712 0.000000 4.544501 2.729923 4.104973 4.764292 6.025118 7.038894 7.884898 3.836894 5.027078 5.011129 4.707610 2.443438 5.156107 5.744709 2.781406 1.390463 2.421377 0.000000 5.791130 9.058345 3.044313 3.763298 1.345945 2.210684 1.325073 3.288641 3.603071 4.343969 2.518834 4.670504 4.803111 4.813245 5.656660 5.302920 6.932641 6.640602 0.000000 3.984389 1.761491 4.977427 5.061245 6.508436 7.354443 8.537896 4.340927 5.849575 5.502990 5.102204 2.802240 6.160330 6.933631 2.393442 2.388506 1.388510 1.388361 7.337434 0.000000 5.950285 10.220281 4.454545 4.093810 2.094692 1.320628 1.362613 4.278944 4.574881 4.786174 3.491724 5.738130 5.954365 6.278821 6.402659 6.706266 7.776021 8.029056 2.102021 8.479917 0.000000 5.770727 8.527126 2.065859 2.754924 3.244424 3.775100 3.496028 2.920495 1.095975 2.161532 3.645604 4.221063 2.162009 2.764443 5.359278 4.668881 6.568797 6.011126 3.057660 6.825171 3.852829 0.000000 4.227492 6.470720 2.813957 2.087964 4.707526 5.122617 5.992303 2.725900 2.179965 1.096504 4.194594 3.019570 2.686980 4.164178 3.670585 3.549603 4.594218 4.500412 5.290418 4.931549 5.845199 3.059955 0.000000 4.779870 8.092844 3.245167 2.052579 4.237024 4.262873 5.048438 3.195204 2.199883 1.088910 4.272330 4.136176 3.138955 4.478228 4.768950 4.931430 5.927682 6.062949 4.722465 6.474409 4.740248 2.410443 1.790937 0.000000 2.746894 6.725859 3.350531 2.714313 2.065723 2.566991 4.224661 2.181145 4.310159 4.076906 1.086876 2.795031 5.662127 6.315398 3.013676 3.964505 4.258643 4.984212 3.327955 5.085050 3.801649 4.514280 4.623398 4.689381 0.000000 4.072566 6.615138 2.639979 3.340122 2.076151 3.278056 3.966120 2.147176 3.960849 4.333631 1.089964 2.733646 5.069586 5.338459 3.548332 3.339696 4.619046 4.455693 2.726205 4.979016 4.138255 4.183790 4.858355 5.146004 1.773750 0.000000 6.875257 8.408851 3.365419 4.109642 5.587173 6.159796 5.959670 4.338026 2.121705 2.793603 5.577366 5.011662 1.096328 2.164853 6.111047 4.986847 6.996047 6.027281 5.461505 6.940893 6.325843 2.502508 2.867518 3.000728 6.397453 5.993844 0.000000 6.070901 6.771377 2.670887 3.803749 5.409309 6.242796 6.307594 3.594919 2.136045 2.779956 4.970731 3.799990 1.095230 2.170497 4.944608 3.440847 5.632597 4.355823 5.465993 5.364927 6.686522 3.055007 2.472862 3.521436 5.772384 5.192117 1.762647 0.000000 7.192879 7.890751 2.706782 4.822868 4.993537 6.092637 5.376054 4.101404 2.818541 4.240627 4.865854 4.648316 2.177117 1.093602 6.038699 4.130192 6.826854 5.189896 4.494429 6.448758 6.225154 3.123635 4.479541 4.967661 5.908165 4.698317 3.079720 2.528779 0.000000 7.877377 9.334984 3.390901 5.060011 5.178825 5.998654 4.955658 4.761292 2.801732 4.242088 5.478907 5.679173 2.177056 1.094852 7.022148 5.485792 7.986791 6.656755 4.483091 7.809042 5.826759 2.577256 4.703221 4.603891 6.514305 5.568609 2.522652 3.083786 1.768946 0.000000 8.270931 8.727890 3.987931 5.720821 6.386297 7.312329 6.557061 5.333295 3.487120 4.738610 6.331027 5.820727 2.174568 1.093625 7.133843 5.269169 7.844634 6.173584 5.889284 7.407630 7.350142 3.768948 4.798132 5.247421 7.331383 6.323247 2.505986 2.515150 1.768331 1.769064 0.000000 4.913996 4.867077 2.299468 3.814874 4.659270 5.818378 6.184531 2.695340 3.313476 3.847001 3.650205 2.136641 3.409085 3.755378 3.368157 1.081133 3.856841 2.137426 4.954571 3.367777 6.567888 4.201994 3.667144 4.926685 4.354932 3.373093 4.432775 2.872676 3.117591 4.597732 4.332327 0.000000 2.784940 2.862429 5.834274 5.065444 6.634713 7.136045 8.793041 4.745066 6.593666 5.824788 5.264606 3.420129 7.254988 8.261472 2.152903 3.857331 1.081627 3.402626 7.743765 2.153948 8.403492 7.456696 5.344627 6.593917 4.818980 5.427493 7.903667 6.605455 7.891772 9.003552 8.880153 4.938460 0.000000 5.626641 2.878906 4.700387 5.665217 6.809269 7.904062 8.542873 4.689883 5.583265 5.752095 5.552903 3.420748 5.451979 5.841351 3.863768 2.153736 3.403058 1.082368 7.275968 2.153991 8.816633 6.570057 5.202612 6.810250 5.927396 5.179782 6.331756 4.583409 5.231761 6.819521 6.106413 2.469284 4.298634 0.000000 6.234406 8.844286 2.866931 4.208060 2.131606 3.236527 2.154136 3.445633 3.604402 4.627776 2.841123 4.660542 4.548945 4.275296 5.798413 5.010909 6.968897 6.316789 1.078121 7.171684 3.159666 3.182018 5.463858 5.158680 3.801350 2.680452 5.329477 5.171316 3.781859 3.992430 5.304607 4.490565 7.864377 6.817428 0.000000 6.599326 11.137627 5.432128 4.835338 3.135847 2.101223 2.155213 5.218179 5.385995 5.466603 4.480247 6.669773 6.744106 7.109281 7.239375 7.697768 8.620873 9.012350 3.143992 9.402729 1.079457 4.594741 6.535855 5.230257 4.656190 5.175259 6.986287 7.520338 7.151793 6.577812 8.154995 7.588692 9.181186 9.826787 4.173264 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2458,-2.5546,1.0627;5.5133,.2894,-.5714;-1.1118,1.1541,-.2951;-.9556,-.4311,1.3223;-2.5829,-1.1906,-.9027;-3.2327,-2.0846,-.1093;-4.7048,-.6791,-1.0883;-.5482,-.1162,.0054;-1.7231,1.7079,.9022;-1.142,.8224,1.9964;-1.1345,-1.1453,-.9795;.9846,-.0534,-.1235;-1.4081,3.1873,1.0206;-1.9918,4.0161,-.1244;1.8433,-1.0711,.315;1.5758,1.0646,-.7205;3.227,-.9744,.1856;2.9528,1.1879,-.8691;-3.4768,-.36,-1.4706;3.7643,.1609,-.4064;-4.4987,-1.7391,-.2572;-2.8045,1.5489,.8214;-.1818,1.207,2.3602;-1.8195,.6575,2.8328;-.7541,-2.1426,-.7748;-.8462,-.8531,-1.9892;-1.8133,3.5341,1.9785;-.3208,3.3106,1.0677;-1.5842,3.6985,-1.0883;-3.0808,3.9119,-.1696;-1.7613,5.0773,.0047;.9341,1.8608,-1.0713;3.8667,-1.7706,.5413;3.3808,2.0675,-1.3323;-3.1902,.4388,-2.1356;-5.2961,-2.268,.2424; 0.4271504 0.1641946 0.1357452 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= 2.09D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.02D-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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94401992511 -1777.94401993 1 1.772221847400e+03 -8.189787748107e+03 2.637241233700e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 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= 2.46D+02 6.47D+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= 4.43D+01 9.42D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.50D-01 5.23D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.21D-03 4.23D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 7.24D-06 2.57D-04. 98 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.62D-08 1.15D-05. 46 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.56D-11 3.51D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.17D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 687 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.221 5.418 278.272 -13.033 -37.734 218.579 370.303 4.578 317.451 -14.593 -52.525 252.818 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT106477.300S 2021-07-23T01:32:41.000 -101.56530 -101.56257 -19.14668 -19.14243 -14.40608 -14.34462 -14.31357 -10.30477 -10.25769 -10.25335 -10.24131 -10.22801 -10.22492 -10.22244 -10.22221 -10.20937 -10.20279 -10.19626 -10.19570 -10.16883 -10.15548 -9.47984 -9.47746 -7.24439 -7.24208 -7.23475 -7.23434 -7.23238 -7.23173 -1.11069 -1.08664 -1.01076 -0.91911 -0.91355 -0.88345 -0.85499 -0.84042 -0.81438 -0.77317 -0.76000 -0.74258 -0.71965 -0.65469 -0.65046 -0.63305 -0.63036 -0.60650 -0.59759 -0.58461 -0.54954 -0.54412 -0.52216 -0.51132 -0.49442 -0.48729 -0.47297 -0.46606 -0.45935 -0.44773 -0.44299 -0.44164 -0.43034 -0.42256 -0.42080 -0.41372 -0.40651 -0.39636 -0.39494 -0.38464 -0.37235 -0.36300 -0.35478 -0.34349 -0.34099 -0.33647 -0.33164 -0.32985 -0.32226 -0.30402 -0.29424 -0.28869 -0.28060 -0.27331 -0.27081 -0.26020 -0.04123 -0.03833 -0.01242 -0.00799 0.00315 0.01128 0.01472 0.01899 0.02197 0.02856 0.03307 0.03512 0.03906 0.04043 0.04483 0.05023 0.05464 0.05558 0.05975 0.06435 0.06775 0.06998 0.07729 0.07850 0.08489 0.08875 0.09196 0.09358 0.09596 0.10028 0.10227 0.10776 0.11005 0.11413 0.11608 0.11751 0.12156 0.12286 0.12890 0.13104 0.13616 0.14005 0.14500 0.14800 0.14873 0.15450 0.15667 0.16131 0.16389 0.16900 0.17234 0.17431 0.17884 0.18189 0.18292 0.18831 0.19037 0.19094 0.19135 0.19561 0.19879 0.20198 0.20595 0.20777 0.21139 0.21249 0.21687 0.22277 0.22331 0.22501 0.22798 0.23027 0.23485 0.23633 0.24195 0.24328 0.24634 0.24780 0.25122 0.25171 0.25671 0.26008 0.26213 0.26470 0.26964 0.27140 0.27520 0.28230 0.28360 0.28711 0.29062 0.29287 0.29765 0.30405 0.31107 0.31340 0.31637 0.31921 0.32558 0.32978 0.33288 0.33469 0.33868 0.34569 0.35417 0.36047 0.36317 0.37251 0.37803 0.38028 0.39462 0.40060 0.40342 0.41162 0.41284 0.42151 0.42597 0.43389 0.44025 0.44541 0.44818 0.45400 0.46156 0.46709 0.47153 0.47668 0.48349 0.49161 0.49637 0.50092 0.51671 0.51952 0.52895 0.53260 0.54378 0.54727 0.55411 0.56182 0.57631 0.58255 0.58340 0.58462 0.59740 0.60029 0.60809 0.61863 0.62166 0.62631 0.62823 0.63569 0.63949 0.64799 0.65467 0.66173 0.66833 0.67541 0.67910 0.68233 0.68599 0.69204 0.69451 0.70383 0.70417 0.71269 0.72325 0.72762 0.73107 0.73508 0.74617 0.74843 0.75631 0.76294 0.77403 0.77603 0.79098 0.79572 0.80023 0.81162 0.82373 0.82903 0.83999 0.84340 0.85114 0.85511 0.86019 0.86258 0.86820 0.87617 0.88343 0.89043 0.89616 0.90439 0.90650 0.91673 0.92146 0.92733 0.92849 0.93273 0.94206 0.95417 0.95963 0.97140 0.97427 0.98442 0.99319 0.99462 1.00200 1.00994 1.01996 1.02286 1.03850 1.04732 1.05697 1.08038 1.08781 1.08867 1.10148 1.11236 1.13211 1.14619 1.15213 1.16847 1.18201 1.19798 1.20132 1.22059 1.22413 1.23300 1.24714 1.25083 1.26120 1.26571 1.26896 1.29616 1.29852 1.31814 1.32511 1.33183 1.34028 1.34388 1.36633 1.37724 1.39144 1.40930 1.41655 1.45210 1.45672 1.47307 1.48694 1.50196 1.51079 1.51709 1.52282 1.52394 1.54328 1.54919 1.56028 1.56673 1.56868 1.57931 1.59217 1.59414 1.60393 1.61805 1.62347 1.63507 1.64609 1.65588 1.65923 1.66294 1.67897 1.68856 1.69171 1.69714 1.70817 1.71766 1.72959 1.73928 1.74834 1.75192 1.76918 1.77379 1.77806 1.78625 1.79848 1.81099 1.81647 1.82060 1.83262 1.83948 1.85198 1.86682 1.87634 1.89544 1.91100 1.91610 1.92315 1.93403 1.94209 1.95126 1.95751 1.97577 1.98018 1.99022 2.00711 2.01337 2.03817 2.05377 2.05970 2.06659 2.07887 2.10494 2.10930 2.13391 2.14600 2.15620 2.18273 2.18953 2.20540 2.21199 2.22648 2.23568 2.24721 2.27130 2.27569 2.28402 2.30126 2.30320 2.31679 2.31986 2.34435 2.35759 2.36476 2.37181 2.39313 2.39927 2.40252 2.42387 2.45060 2.46577 2.47435 2.48527 2.50725 2.52242 2.53023 2.53937 2.55227 2.56473 2.57710 2.59150 2.59536 2.59858 2.60889 2.61246 2.63697 2.64719 2.65417 2.65988 2.67451 2.67553 2.68247 2.70040 2.70362 2.71000 2.73459 2.74258 2.75296 2.77120 2.78173 2.78435 2.79238 2.79996 2.80464 2.82111 2.83238 2.84407 2.85226 2.86368 2.87610 2.88430 2.89638 2.90643 2.91743 2.92323 2.94644 2.94918 2.96377 2.99015 2.99254 3.01089 3.05893 3.07249 3.08692 3.09122 3.10698 3.12477 3.13681 3.15809 3.17338 3.19187 3.19907 3.21815 3.22619 3.25067 3.26470 3.33718 3.37058 3.41222 3.43831 3.48439 3.51853 3.53160 3.55637 3.57660 3.67196 3.67491 3.68523 3.79045 3.80673 3.81174 3.81685 3.82369 3.83864 3.84882 3.86069 3.87586 3.95329 3.98633 4.01174 4.06568 4.07114 4.10844 4.14301 4.15908 4.19829 4.22811 4.27430 4.30977 4.38622 4.46598 4.63966 4.81247 4.82671 5.09703 5.19227 5.27494 5.44189 5.44556 5.51916 5.56796 5.77349 9.76737 9.82315 23.47767 23.75200 23.83655 23.86576 23.88374 23.89915 23.91239 23.93575 23.95255 23.96454 23.99238 24.03261 24.06527 24.15305 25.82683 25.92962 26.10938 26.32726 26.58142 26.74060 35.48327 35.54596 35.67756 49.97758 50.00714 215.75794 215.82536 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.444278 0.387290 0.021535 0.051387 0.207595 -0.155898 -0.230772 -0.260696 0.290894 -0.399553 -0.966111 0.245864 -0.404122 -0.541144 -0.472981 -0.346419 -0.145675 -0.914598 -0.036883 0.471979 -0.027570 0.204617 0.190668 0.204787 0.231045 0.232231 0.165316 0.166774 0.151235 0.154034 0.154926 0.182115 0.194281 0.182950 0.194188 0.172429 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O N N N C C C C C C C C C C C C C C 0.444278 0.387290 0.021535 0.051387 0.207595 -0.155898 -0.230772 -0.260696 0.495512 -0.004098 -0.502835 0.245864 -0.072031 -0.080949 -0.472981 -0.164304 0.048606 -0.731648 0.157305 0.471979 0.144859 0.00000 9.18265311e-01 1.87219695e+00 -5.47431847e-02 3.46220976e+02 5.41813626e+00 2.78271979e+02 -1.30329824e+01 -3.77342290e+01 2.18578945e+02 -0.0015 0.0017 0.0024 2.7745 10.2530 10.4968 15.4803 36.4825 38.4649 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 12.1488 36.0637 38.3919 60.0053 72.6371 81.6146 101.0206 125.4571 151.7910 167.0809 173.4005 186.0974 201.0471 249.7097 258.1092 292.0033 298.8681 335.7349 373.9373 383.7880 401.7177 420.4795 455.6561 464.2482 504.8534 524.0529 576.0227 629.4734 645.4760 670.5387 679.5840 692.4796 714.7940 746.6698 786.0904 793.5838 823.6072 843.9118 864.4636 879.4512 888.2105 898.1592 904.0662 945.6734 955.4002 978.6433 987.3500 997.6357 1012.4032 1024.2120 1046.0510 1063.1464 1072.9403 1106.9961 1116.8287 1134.2325 1141.7714 1162.1026 1165.5631 1188.0733 1211.0545 1220.5776 1230.3542 1251.0653 1285.3566 1288.3432 1295.5781 1306.7951 1316.4523 1338.4904 1368.3456 1377.6154 1392.4016 1396.6577 1405.9246 1409.7257 1424.2442 1459.6743 1465.0456 1479.7421 1486.0838 1491.3684 1493.8055 1503.1753 1532.6772 1591.0591 1618.1791 3017.6389 3019.2906 3021.9942 3027.3173 3056.8903 3084.8564 3091.0862 3103.1297 3131.4905 3170.7975 3201.9393 3211.4085 3218.4874 3248.7546 3267.6587 4.5802 8.7160 6.4285 5.7023 4.3888 3.4144 3.3409 3.5653 7.5388 6.7268 6.7637 1.7762 15.9951 1.4379 9.3524 5.5277 5.3263 6.8521 5.7527 2.1662 10.3262 3.0606 2.8868 3.4000 8.5828 4.4623 4.4855 3.1691 3.9160 4.6837 4.8161 3.8100 5.6543 4.5204 1.5854 6.3723 4.1153 1.4911 2.1517 1.4851 1.4438 2.8388 1.4090 7.1030 2.0518 3.4470 1.4314 1.8347 4.4287 5.1638 4.0666 2.9781 4.2578 2.2242 2.7686 2.2542 2.0178 2.2675 1.6070 2.6220 2.3211 3.3154 1.6775 1.3331 1.6827 2.0270 1.1971 5.1253 1.4057 2.5192 1.3863 1.2617 1.8056 1.7916 2.5383 1.2919 1.6340 1.3856 1.0747 2.3194 1.0412 2.4297 1.0696 1.0954 3.6975 7.6177 6.4198 1.0744 1.0573 1.0424 1.0760 1.1014 1.1021 1.1027 1.0629 1.0991 1.1042 1.0908 1.0935 1.0934 1.0962 1.1002 0.0004 0.0067 0.0056 0.0121 0.0136 0.0134 0.0201 0.0331 0.1023 0.1106 0.1198 0.0362 0.3809 0.0528 0.3671 0.2777 0.2803 0.4551 0.4739 0.1880 0.9818 0.3188 0.3531 0.4317 1.2889 0.7220 0.8769 0.7398 0.9613 1.2408 1.3105 1.0764 1.7021 1.4848 0.5772 2.3645 1.6447 0.6257 0.9474 0.6768 0.6711 1.3493 0.6785 3.7426 1.1035 1.9451 0.8221 1.0759 2.6744 3.1915 2.6217 1.9833 2.8879 1.6059 2.0347 1.7086 1.5499 1.8042 1.2863 2.1806 2.0057 2.9102 1.4961 1.2293 1.6380 1.9823 1.1838 5.1568 1.4353 2.6592 1.5294 1.4108 2.0626 2.0590 2.9561 1.5127 1.9528 1.7394 1.3591 2.9923 1.3548 3.1840 1.4062 1.4583 5.1175 11.3618 9.9044 5.7643 5.6786 5.6090 5.8100 6.0642 6.1792 6.2075 6.0306 6.3503 6.5411 6.5892 6.6443 6.6732 6.8168 6.9214 1.7074 0.6125 1.5880 0.4653 0.3181 3.5642 1.2204 1.5199 0.2961 0.4459 0.3321 1.3094 1.2104 0.1532 1.0840 5.6326 9.2650 1.5903 0.2936 4.4030 9.8370 1.1829 4.7900 6.9829 50.7463 11.6497 8.1208 14.3115 1.3036 35.0986 22.2359 22.8179 8.6014 10.3920 9.3369 104.2298 15.7162 47.5594 33.1436 19.6934 27.3086 48.6901 12.1634 13.2797 73.0239 94.9531 2.6025 101.2604 33.6101 38.3806 120.1818 81.5217 26.9897 52.9129 59.4942 17.9761 69.5161 43.6294 9.8273 132.7006 34.9287 66.6535 94.1137 6.8253 2.6342 49.7588 9.0341 5.2200 8.4257 10.8314 4.8497 1.1874 9.6278 6.2261 59.4074 3.0250 0.0478 31.1996 3.0577 20.8206 10.1852 95.2933 12.2211 7.0764 108.3355 47.5972 110.1815 25.0999 22.8562 26.5596 95.4247 29.7755 73.5630 60.3961 10.2277 24.7529 0.1831 0.0414 3.2605 2.4593 1.5601 4.3338 -0.04 0.01 -0.02 -0.03 0.04 0.06 -0.05 0.00 -0.04 -0.05 0.01 -0.04 -0.02 -0.05 -0.01 0.03 -0.14 -0.06 -0.05 -0.12 0.09 -0.04 0.01 -0.04 0.08 0.07 -0.01 0.04 0.01 -0.03 -0.03 0.01 -0.04 -0.04 0.01 -0.02 0.24 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF81 #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_RR CONF81 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 2002.4284723994 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 -0.0431805874 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382496 0.000000 4.599560 6.686978 0.000000 3.069631 6.778791 2.270064 0.000000 4.514652 8.237072 2.833876 2.859323 0.000000 4.653036 9.074250 3.875763 3.157300 1.360486 0.000000 6.599479 10.276911 4.110905 4.464207 2.190509 2.258510 0.000000 3.206579 6.102364 1.421777 1.414048 2.473683 3.330804 4.334793 0.000000 5.197009 7.519943 1.453986 2.311018 3.521098 4.205299 4.307019 2.347783 0.000000 4.240000 7.153375 2.315587 1.435436 3.812262 4.153970 4.946081 2.279890 1.522816 0.000000 3.438365 6.813110 2.399129 2.416668 1.451160 2.458027 3.602224 1.540355 3.468103 3.567600 0.000000 2.780522 4.563695 2.425343 2.448938 3.824622 4.680964 5.804459 1.539475 3.389101 3.127840 2.532904 0.000000 6.325748 7.670608 2.439931 3.659104 4.924012 5.692018 5.501425 3.561411 1.517282 2.572137 4.779851 4.187666 0.000000 7.420613 8.391361 2.999124 4.790023 5.297580 6.225569 5.507633 4.379108 2.540484 3.926793 5.301467 5.041825 1.529299 0.000000 1.765499 4.013249 3.749081 3.042631 4.592188 5.193488 6.708186 2.593569 4.559196 3.914576 3.247816 1.401841 5.403997 6.385925 0.000000 4.048108 4.015896 2.722449 3.580173 4.734290 5.780281 6.528470 2.536149 3.732235 3.850478 3.506557 1.398469 4.054749 4.668449 2.388459 0.000000 2.681746 2.719876 4.856512 4.368161 5.914872 6.560969 8.038801 3.875627 5.675484 5.059157 4.517615 2.443707 6.284958 7.227469 1.393101 2.775712 0.000000 4.544501 2.729923 4.104973 4.764292 6.025118 7.038894 7.884898 3.836894 5.027078 5.011129 4.707610 2.443438 5.156107 5.744709 2.781406 1.390463 2.421377 0.000000 5.791130 9.058345 3.044313 3.763298 1.345945 2.210684 1.325073 3.288641 3.603071 4.343969 2.518834 4.670504 4.803111 4.813245 5.656660 5.302920 6.932641 6.640602 0.000000 3.984389 1.761491 4.977427 5.061245 6.508436 7.354443 8.537896 4.340927 5.849575 5.502990 5.102204 2.802240 6.160330 6.933631 2.393442 2.388506 1.388510 1.388361 7.337434 0.000000 5.950285 10.220281 4.454545 4.093810 2.094692 1.320628 1.362613 4.278944 4.574881 4.786174 3.491724 5.738130 5.954365 6.278821 6.402659 6.706266 7.776021 8.029056 2.102021 8.479917 0.000000 5.770727 8.527126 2.065859 2.754924 3.244424 3.775100 3.496028 2.920495 1.095975 2.161532 3.645604 4.221063 2.162009 2.764443 5.359278 4.668881 6.568797 6.011126 3.057660 6.825171 3.852829 0.000000 4.227492 6.470720 2.813957 2.087964 4.707526 5.122617 5.992303 2.725900 2.179965 1.096504 4.194594 3.019570 2.686980 4.164178 3.670585 3.549603 4.594218 4.500412 5.290418 4.931549 5.845199 3.059955 0.000000 4.779870 8.092844 3.245167 2.052579 4.237024 4.262873 5.048438 3.195204 2.199883 1.088910 4.272330 4.136176 3.138955 4.478228 4.768950 4.931430 5.927682 6.062949 4.722465 6.474409 4.740248 2.410443 1.790937 0.000000 2.746894 6.725859 3.350531 2.714313 2.065723 2.566991 4.224661 2.181145 4.310159 4.076906 1.086876 2.795031 5.662127 6.315398 3.013676 3.964505 4.258643 4.984212 3.327955 5.085050 3.801649 4.514280 4.623398 4.689381 0.000000 4.072566 6.615138 2.639979 3.340122 2.076151 3.278056 3.966120 2.147176 3.960849 4.333631 1.089964 2.733646 5.069586 5.338459 3.548332 3.339696 4.619046 4.455693 2.726205 4.979016 4.138255 4.183790 4.858355 5.146004 1.773750 0.000000 6.875257 8.408851 3.365419 4.109642 5.587173 6.159796 5.959670 4.338026 2.121705 2.793603 5.577366 5.011662 1.096328 2.164853 6.111047 4.986847 6.996047 6.027281 5.461505 6.940893 6.325843 2.502508 2.867518 3.000728 6.397453 5.993844 0.000000 6.070901 6.771377 2.670887 3.803749 5.409309 6.242796 6.307594 3.594919 2.136045 2.779956 4.970731 3.799990 1.095230 2.170497 4.944608 3.440847 5.632597 4.355823 5.465993 5.364927 6.686522 3.055007 2.472862 3.521436 5.772384 5.192117 1.762647 0.000000 7.192879 7.890751 2.706782 4.822868 4.993537 6.092637 5.376054 4.101404 2.818541 4.240627 4.865854 4.648316 2.177117 1.093602 6.038699 4.130192 6.826854 5.189896 4.494429 6.448758 6.225154 3.123635 4.479541 4.967661 5.908165 4.698317 3.079720 2.528779 0.000000 7.877377 9.334984 3.390901 5.060011 5.178825 5.998654 4.955658 4.761292 2.801732 4.242088 5.478907 5.679173 2.177056 1.094852 7.022148 5.485792 7.986791 6.656755 4.483091 7.809042 5.826759 2.577256 4.703221 4.603891 6.514305 5.568609 2.522652 3.083786 1.768946 0.000000 8.270931 8.727890 3.987931 5.720821 6.386297 7.312329 6.557061 5.333295 3.487120 4.738610 6.331027 5.820727 2.174568 1.093625 7.133843 5.269169 7.844634 6.173584 5.889284 7.407630 7.350142 3.768948 4.798132 5.247421 7.331383 6.323247 2.505986 2.515150 1.768331 1.769064 0.000000 4.913996 4.867077 2.299468 3.814874 4.659270 5.818378 6.184531 2.695340 3.313476 3.847001 3.650205 2.136641 3.409085 3.755378 3.368157 1.081133 3.856841 2.137426 4.954571 3.367777 6.567888 4.201994 3.667144 4.926685 4.354932 3.373093 4.432775 2.872676 3.117591 4.597732 4.332327 0.000000 2.784940 2.862429 5.834274 5.065444 6.634713 7.136045 8.793041 4.745066 6.593666 5.824788 5.264606 3.420129 7.254988 8.261472 2.152903 3.857331 1.081627 3.402626 7.743765 2.153948 8.403492 7.456696 5.344627 6.593917 4.818980 5.427493 7.903667 6.605455 7.891772 9.003552 8.880153 4.938460 0.000000 5.626641 2.878906 4.700387 5.665217 6.809269 7.904062 8.542873 4.689883 5.583265 5.752095 5.552903 3.420748 5.451979 5.841351 3.863768 2.153736 3.403058 1.082368 7.275968 2.153991 8.816633 6.570057 5.202612 6.810250 5.927396 5.179782 6.331756 4.583409 5.231761 6.819521 6.106413 2.469284 4.298634 0.000000 6.234406 8.844286 2.866931 4.208060 2.131606 3.236527 2.154136 3.445633 3.604402 4.627776 2.841123 4.660542 4.548945 4.275296 5.798413 5.010909 6.968897 6.316789 1.078121 7.171684 3.159666 3.182018 5.463858 5.158680 3.801350 2.680452 5.329477 5.171316 3.781859 3.992430 5.304607 4.490565 7.864377 6.817428 0.000000 6.599326 11.137627 5.432128 4.835338 3.135847 2.101223 2.155213 5.218179 5.385995 5.466603 4.480247 6.669773 6.744106 7.109281 7.239375 7.697768 8.620873 9.012350 3.143992 9.402729 1.079457 4.594741 6.535855 5.230257 4.656190 5.175259 6.986287 7.520338 7.151793 6.577812 8.154995 7.588692 9.181186 9.826787 4.173264 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2458,-2.5546,1.0627;5.5133,.2894,-.5714;-1.1118,1.1541,-.2951;-.9556,-.4311,1.3223;-2.5829,-1.1906,-.9027;-3.2327,-2.0846,-.1093;-4.7048,-.6791,-1.0883;-.5482,-.1162,.0054;-1.7231,1.7079,.9022;-1.142,.8224,1.9964;-1.1345,-1.1453,-.9795;.9846,-.0534,-.1235;-1.4081,3.1873,1.0206;-1.9918,4.0161,-.1244;1.8433,-1.0711,.315;1.5758,1.0646,-.7205;3.227,-.9744,.1856;2.9528,1.1879,-.8691;-3.4768,-.36,-1.4706;3.7643,.1609,-.4064;-4.4987,-1.7391,-.2572;-2.8045,1.5489,.8214;-.1818,1.207,2.3602;-1.8195,.6575,2.8328;-.7541,-2.1426,-.7748;-.8462,-.8531,-1.9892;-1.8133,3.5341,1.9785;-.3208,3.3106,1.0677;-1.5842,3.6985,-1.0883;-3.0808,3.9119,-.1696;-1.7613,5.0773,.0047;.9341,1.8608,-1.0713;3.8667,-1.7706,.5413;3.3808,2.0675,-1.3323;-3.1902,.4388,-2.1356;-5.2961,-2.268,.2424; 0.4271504 0.1641946 0.1357452 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= 2.09D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.02D-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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94401992513 -1777.94401993 1 1.772221847557e+03 -8.189787747327e+03 2.637241232763e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. PT1306.700S 2021-07-23T01:34:14.000 -101.56530 -101.56257 -19.14668 -19.14243 -14.40608 -14.34462 -14.31357 -10.30477 -10.25769 -10.25335 -10.24131 -10.22801 -10.22492 -10.22244 -10.22221 -10.20937 -10.20279 -10.19626 -10.19570 -10.16883 -10.15548 -9.47984 -9.47746 -7.24439 -7.24208 -7.23475 -7.23434 -7.23238 -7.23173 -1.11069 -1.08664 -1.01076 -0.91911 -0.91355 -0.88345 -0.85499 -0.84042 -0.81438 -0.77317 -0.76000 -0.74258 -0.71965 -0.65469 -0.65046 -0.63305 -0.63036 -0.60650 -0.59759 -0.58461 -0.54954 -0.54412 -0.52216 -0.51132 -0.49442 -0.48729 -0.47297 -0.46606 -0.45935 -0.44773 -0.44299 -0.44164 -0.43034 -0.42256 -0.42080 -0.41372 -0.40651 -0.39636 -0.39494 -0.38464 -0.37235 -0.36300 -0.35478 -0.34349 -0.34099 -0.33647 -0.33164 -0.32985 -0.32226 -0.30402 -0.29424 -0.28869 -0.28060 -0.27331 -0.27081 -0.26020 -0.04123 -0.03833 -0.01242 -0.00799 0.00315 0.01128 0.01472 0.01899 0.02197 0.02856 0.03307 0.03512 0.03906 0.04043 0.04483 0.05023 0.05464 0.05558 0.05975 0.06435 0.06775 0.06998 0.07729 0.07850 0.08489 0.08875 0.09196 0.09358 0.09596 0.10028 0.10227 0.10776 0.11005 0.11413 0.11608 0.11751 0.12156 0.12286 0.12890 0.13104 0.13616 0.14005 0.14500 0.14800 0.14873 0.15450 0.15667 0.16131 0.16389 0.16900 0.17234 0.17431 0.17884 0.18189 0.18292 0.18831 0.19037 0.19094 0.19135 0.19561 0.19879 0.20198 0.20595 0.20777 0.21139 0.21249 0.21687 0.22277 0.22331 0.22501 0.22798 0.23027 0.23485 0.23633 0.24195 0.24328 0.24634 0.24780 0.25122 0.25171 0.25671 0.26008 0.26213 0.26470 0.26964 0.27140 0.27520 0.28230 0.28360 0.28711 0.29062 0.29287 0.29765 0.30405 0.31107 0.31340 0.31637 0.31921 0.32558 0.32978 0.33288 0.33469 0.33868 0.34569 0.35417 0.36047 0.36317 0.37251 0.37803 0.38028 0.39462 0.40060 0.40342 0.41162 0.41284 0.42151 0.42597 0.43389 0.44025 0.44541 0.44818 0.45400 0.46156 0.46709 0.47153 0.47668 0.48349 0.49161 0.49637 0.50092 0.51671 0.51952 0.52895 0.53260 0.54378 0.54727 0.55411 0.56182 0.57631 0.58255 0.58340 0.58462 0.59740 0.60029 0.60809 0.61863 0.62166 0.62631 0.62823 0.63569 0.63949 0.64799 0.65467 0.66173 0.66833 0.67541 0.67910 0.68233 0.68599 0.69204 0.69451 0.70383 0.70417 0.71269 0.72325 0.72762 0.73107 0.73508 0.74617 0.74843 0.75631 0.76294 0.77403 0.77603 0.79098 0.79572 0.80023 0.81162 0.82373 0.82903 0.83999 0.84340 0.85114 0.85511 0.86019 0.86258 0.86820 0.87617 0.88343 0.89043 0.89616 0.90439 0.90650 0.91673 0.92146 0.92733 0.92849 0.93273 0.94206 0.95417 0.95963 0.97140 0.97427 0.98442 0.99319 0.99462 1.00200 1.00994 1.01996 1.02286 1.03850 1.04732 1.05697 1.08038 1.08781 1.08867 1.10148 1.11236 1.13211 1.14619 1.15213 1.16847 1.18201 1.19798 1.20132 1.22059 1.22413 1.23300 1.24714 1.25083 1.26120 1.26571 1.26896 1.29616 1.29852 1.31814 1.32511 1.33183 1.34028 1.34388 1.36633 1.37724 1.39144 1.40930 1.41655 1.45210 1.45672 1.47307 1.48694 1.50196 1.51079 1.51709 1.52282 1.52394 1.54328 1.54919 1.56028 1.56673 1.56868 1.57931 1.59217 1.59414 1.60393 1.61805 1.62347 1.63507 1.64609 1.65588 1.65923 1.66294 1.67897 1.68856 1.69171 1.69714 1.70817 1.71766 1.72959 1.73928 1.74834 1.75192 1.76918 1.77379 1.77806 1.78625 1.79848 1.81099 1.81647 1.82060 1.83262 1.83948 1.85198 1.86682 1.87634 1.89544 1.91100 1.91610 1.92315 1.93403 1.94209 1.95126 1.95751 1.97577 1.98018 1.99022 2.00711 2.01337 2.03817 2.05377 2.05970 2.06659 2.07887 2.10494 2.10930 2.13391 2.14600 2.15620 2.18273 2.18953 2.20540 2.21199 2.22648 2.23568 2.24721 2.27130 2.27569 2.28402 2.30126 2.30320 2.31679 2.31986 2.34435 2.35759 2.36476 2.37181 2.39313 2.39927 2.40252 2.42387 2.45060 2.46577 2.47435 2.48527 2.50725 2.52242 2.53023 2.53937 2.55227 2.56473 2.57710 2.59150 2.59536 2.59858 2.60889 2.61246 2.63697 2.64719 2.65417 2.65988 2.67451 2.67553 2.68247 2.70040 2.70362 2.71000 2.73459 2.74258 2.75296 2.77120 2.78173 2.78435 2.79238 2.79996 2.80464 2.82111 2.83238 2.84407 2.85226 2.86368 2.87610 2.88430 2.89638 2.90643 2.91743 2.92323 2.94644 2.94918 2.96377 2.99015 2.99254 3.01089 3.05893 3.07249 3.08692 3.09122 3.10698 3.12477 3.13681 3.15809 3.17338 3.19187 3.19907 3.21815 3.22619 3.25067 3.26470 3.33718 3.37058 3.41222 3.43831 3.48439 3.51853 3.53160 3.55637 3.57660 3.67196 3.67491 3.68523 3.79045 3.80673 3.81174 3.81685 3.82369 3.83864 3.84882 3.86069 3.87586 3.95329 3.98633 4.01174 4.06568 4.07114 4.10844 4.14301 4.15908 4.19829 4.22811 4.27430 4.30977 4.38622 4.46598 4.63966 4.81247 4.82671 5.09703 5.19227 5.27494 5.44189 5.44556 5.51916 5.56796 5.77349 9.76737 9.82315 23.47767 23.75200 23.83655 23.86576 23.88374 23.89915 23.91239 23.93575 23.95255 23.96454 23.99238 24.03261 24.06527 24.15305 25.82683 25.92962 26.10938 26.32726 26.58142 26.74060 35.48327 35.54596 35.67756 49.97758 50.00714 215.75794 215.82536 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.444278 0.387290 0.021535 0.051387 0.207595 -0.155898 -0.230772 -0.260696 0.290894 -0.399553 -0.966111 0.245864 -0.404122 -0.541144 -0.472981 -0.346419 -0.145676 -0.914598 -0.036883 0.471979 -0.027570 0.204617 0.190668 0.204787 0.231045 0.232231 0.165316 0.166774 0.151235 0.154034 0.154926 0.182115 0.194281 0.182950 0.194188 0.172429 -0.00000 2.3340 4.7587 -0.1391 5.3020 -164.4661 -135.2670 -132.3704 -6.1540 -7.0975 4.7764 -20.4316 8.7675 11.6641 -6.1540 -7.0975 4.7764 71.2779 29.1561 9.6709 7.2363 -0.9739 55.8234 -6.8930 11.9650 2.6496 -9.4947 -7969.9394 -2569.2732 -812.6404 17.0905 -261.6697 -30.2938 0.6802 -23.2282 2.5344 -1552.3772 -1373.8558 -564.1090 -54.9316 -33.2043 -18.3973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-07-23T00:00:00.000 0 Wavefunction etaconazole_RR CONF81 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9440199 RMSD=2.590e-09 Dipole=-0.9929628,1.8237065,-0.1986268 Quadrupole=5.6101628,-12.370869,6.7607062,-8.1091205,-6.4313631,-3.6578454 PG=C01 [X(C14H15Cl2N3O2)] 0 2.5599633891 -0.4416489993 1.4558132816 0 2.9066538106 4.6929059107 -0.1213418931 0 -1.5760279132 -0.2507427186 -0.5474539587 0 -0.4451196728 -1.0356339794 1.2575893688 0 -0.4118374413 -2.795218929 -0.9959594475 0 -0.1725979414 -3.8428191177 -0.1615608033 0 -1.9965749487 -4.2433051207 -1.4318305488 0 -0.2722616167 -0.5155155571 -0.0459173894 0 -2.551035109 -0.4412179309 0.5142215231 0 -1.6693104669 -0.4752069321 1.7553395 0 0.3804640405 -1.5804089057 -0.9473853988 0 0.5613350732 0.7787383222 -0.0433331314 0 -3.5918393962 0.662283947 0.480238238 0 -4.4213226007 0.6619116827 -0.8045620695 0 1.8058075433 0.8998154288 0.5905332367 0 0.0776075327 1.9053710733 -0.7159569427 0 2.5278144445 2.0911146661 0.5749963551 0 0.777061389 3.1064884339 -0.7542698325 0 -1.5049156783 -3.05158957 -1.7382685867 0 1.998975008 3.183436247 -0.0996308118 0 -1.1452764698 -4.683612506 -0.4632572233 0 -3.02013985 -1.4190977717 0.3565712317 0 -1.4943600635 0.530960885 2.154512364 0 -2.0439720142 -1.1290827782 2.5413416302 0 1.3737532877 -1.8391503826 -0.5899924576 0 0.4582644453 -1.1724708863 -1.955133221 0 -4.2463410492 0.5237113037 1.3487769569 0 -3.085336126 1.6247342802 0.609357818 0 -3.7882566182 0.8192134631 -1.6823139967 0 -4.944548902 -0.2910320296 -0.9343074781 0 -5.1719963926 1.4569672918 -0.7848023139 0 -0.8779145909 1.8354141983 -1.2168879617 0 3.4815537095 2.1594609797 1.0805927448 0 0.3746230487 3.9624960114 -1.280402654 0 -1.8911994301 -2.3569958073 -2.4667392771 0 -1.2414121465 -5.6424412946 0.0231915508 Gaussian 16 23-Jul-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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.56,-.4416,1.4558;2.9067,4.6929,-.1213;-1.576,-.2507,-.5475;-.4451,-1.0356,1.2576;-.4118,-2.7952,-.996;-.1726,-3.8428,-.1616;-1.9966,-4.2433,-1.4318;-.2723,-.5155,-.0459;-2.551,-.4412,.5142;-1.6693,-.4752,1.7553;.3805,-1.5804,-.9474;.5613,.7787,-.0433;-3.5918,.6623,.4802;-4.4213,.6619,-.8046;1.8058,.8998,.5905;.0776,1.9054,-.716;2.5278,2.0911,.575;.7771,3.1065,-.7543;-1.5049,-3.0516,-1.7383;1.999,3.1834,-.0996;-1.1453,-4.6836,-.4633;-3.0201,-1.4191,.3566;-1.4944,.531,2.1545;-2.044,-1.1291,2.5413;1.3738,-1.8392,-.59;.4583,-1.1725,-1.9551;-4.2463,.5237,1.3488;-3.0853,1.6247,.6094;-3.7883,.8192,-1.6823;-4.9445,-.291,-.9343;-5.172,1.457,-.7848;-.8779,1.8354,-1.2169;3.4816,2.1595,1.0806;.3746,3.9625,-1.2804;-1.8912,-2.357,-2.4667;-1.2414,-5.6424,.0232; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF81 #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_RR CONF81 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 2002.4284723994 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 -0.0431805874 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382496 0.000000 4.599560 6.686978 0.000000 3.069631 6.778791 2.270064 0.000000 4.514652 8.237072 2.833876 2.859323 0.000000 4.653036 9.074250 3.875763 3.157300 1.360486 0.000000 6.599479 10.276911 4.110905 4.464207 2.190509 2.258510 0.000000 3.206579 6.102364 1.421777 1.414048 2.473683 3.330804 4.334793 0.000000 5.197009 7.519943 1.453986 2.311018 3.521098 4.205299 4.307019 2.347783 0.000000 4.240000 7.153375 2.315587 1.435436 3.812262 4.153970 4.946081 2.279890 1.522816 0.000000 3.438365 6.813110 2.399129 2.416668 1.451160 2.458027 3.602224 1.540355 3.468103 3.567600 0.000000 2.780522 4.563695 2.425343 2.448938 3.824622 4.680964 5.804459 1.539475 3.389101 3.127840 2.532904 0.000000 6.325748 7.670608 2.439931 3.659104 4.924012 5.692018 5.501425 3.561411 1.517282 2.572137 4.779851 4.187666 0.000000 7.420613 8.391361 2.999124 4.790023 5.297580 6.225569 5.507633 4.379108 2.540484 3.926793 5.301467 5.041825 1.529299 0.000000 1.765499 4.013249 3.749081 3.042631 4.592188 5.193488 6.708186 2.593569 4.559196 3.914576 3.247816 1.401841 5.403997 6.385925 0.000000 4.048108 4.015896 2.722449 3.580173 4.734290 5.780281 6.528470 2.536149 3.732235 3.850478 3.506557 1.398469 4.054749 4.668449 2.388459 0.000000 2.681746 2.719876 4.856512 4.368161 5.914872 6.560969 8.038801 3.875627 5.675484 5.059157 4.517615 2.443707 6.284958 7.227469 1.393101 2.775712 0.000000 4.544501 2.729923 4.104973 4.764292 6.025118 7.038894 7.884898 3.836894 5.027078 5.011129 4.707610 2.443438 5.156107 5.744709 2.781406 1.390463 2.421377 0.000000 5.791130 9.058345 3.044313 3.763298 1.345945 2.210684 1.325073 3.288641 3.603071 4.343969 2.518834 4.670504 4.803111 4.813245 5.656660 5.302920 6.932641 6.640602 0.000000 3.984389 1.761491 4.977427 5.061245 6.508436 7.354443 8.537896 4.340927 5.849575 5.502990 5.102204 2.802240 6.160330 6.933631 2.393442 2.388506 1.388510 1.388361 7.337434 0.000000 5.950285 10.220281 4.454545 4.093810 2.094692 1.320628 1.362613 4.278944 4.574881 4.786174 3.491724 5.738130 5.954365 6.278821 6.402659 6.706266 7.776021 8.029056 2.102021 8.479917 0.000000 5.770727 8.527126 2.065859 2.754924 3.244424 3.775100 3.496028 2.920495 1.095975 2.161532 3.645604 4.221063 2.162009 2.764443 5.359278 4.668881 6.568797 6.011126 3.057660 6.825171 3.852829 0.000000 4.227492 6.470720 2.813957 2.087964 4.707526 5.122617 5.992303 2.725900 2.179965 1.096504 4.194594 3.019570 2.686980 4.164178 3.670585 3.549603 4.594218 4.500412 5.290418 4.931549 5.845199 3.059955 0.000000 4.779870 8.092844 3.245167 2.052579 4.237024 4.262873 5.048438 3.195204 2.199883 1.088910 4.272330 4.136176 3.138955 4.478228 4.768950 4.931430 5.927682 6.062949 4.722465 6.474409 4.740248 2.410443 1.790937 0.000000 2.746894 6.725859 3.350531 2.714313 2.065723 2.566991 4.224661 2.181145 4.310159 4.076906 1.086876 2.795031 5.662127 6.315398 3.013676 3.964505 4.258643 4.984212 3.327955 5.085050 3.801649 4.514280 4.623398 4.689381 0.000000 4.072566 6.615138 2.639979 3.340122 2.076151 3.278056 3.966120 2.147176 3.960849 4.333631 1.089964 2.733646 5.069586 5.338459 3.548332 3.339696 4.619046 4.455693 2.726205 4.979016 4.138255 4.183790 4.858355 5.146004 1.773750 0.000000 6.875257 8.408851 3.365419 4.109642 5.587173 6.159796 5.959670 4.338026 2.121705 2.793603 5.577366 5.011662 1.096328 2.164853 6.111047 4.986847 6.996047 6.027281 5.461505 6.940893 6.325843 2.502508 2.867518 3.000728 6.397453 5.993844 0.000000 6.070901 6.771377 2.670887 3.803749 5.409309 6.242796 6.307594 3.594919 2.136045 2.779956 4.970731 3.799990 1.095230 2.170497 4.944608 3.440847 5.632597 4.355823 5.465993 5.364927 6.686522 3.055007 2.472862 3.521436 5.772384 5.192117 1.762647 0.000000 7.192879 7.890751 2.706782 4.822868 4.993537 6.092637 5.376054 4.101404 2.818541 4.240627 4.865854 4.648316 2.177117 1.093602 6.038699 4.130192 6.826854 5.189896 4.494429 6.448758 6.225154 3.123635 4.479541 4.967661 5.908165 4.698317 3.079720 2.528779 0.000000 7.877377 9.334984 3.390901 5.060011 5.178825 5.998654 4.955658 4.761292 2.801732 4.242088 5.478907 5.679173 2.177056 1.094852 7.022148 5.485792 7.986791 6.656755 4.483091 7.809042 5.826759 2.577256 4.703221 4.603891 6.514305 5.568609 2.522652 3.083786 1.768946 0.000000 8.270931 8.727890 3.987931 5.720821 6.386297 7.312329 6.557061 5.333295 3.487120 4.738610 6.331027 5.820727 2.174568 1.093625 7.133843 5.269169 7.844634 6.173584 5.889284 7.407630 7.350142 3.768948 4.798132 5.247421 7.331383 6.323247 2.505986 2.515150 1.768331 1.769064 0.000000 4.913996 4.867077 2.299468 3.814874 4.659270 5.818378 6.184531 2.695340 3.313476 3.847001 3.650205 2.136641 3.409085 3.755378 3.368157 1.081133 3.856841 2.137426 4.954571 3.367777 6.567888 4.201994 3.667144 4.926685 4.354932 3.373093 4.432775 2.872676 3.117591 4.597732 4.332327 0.000000 2.784940 2.862429 5.834274 5.065444 6.634713 7.136045 8.793041 4.745066 6.593666 5.824788 5.264606 3.420129 7.254988 8.261472 2.152903 3.857331 1.081627 3.402626 7.743765 2.153948 8.403492 7.456696 5.344627 6.593917 4.818980 5.427493 7.903667 6.605455 7.891772 9.003552 8.880153 4.938460 0.000000 5.626641 2.878906 4.700387 5.665217 6.809269 7.904062 8.542873 4.689883 5.583265 5.752095 5.552903 3.420748 5.451979 5.841351 3.863768 2.153736 3.403058 1.082368 7.275968 2.153991 8.816633 6.570057 5.202612 6.810250 5.927396 5.179782 6.331756 4.583409 5.231761 6.819521 6.106413 2.469284 4.298634 0.000000 6.234406 8.844286 2.866931 4.208060 2.131606 3.236527 2.154136 3.445633 3.604402 4.627776 2.841123 4.660542 4.548945 4.275296 5.798413 5.010909 6.968897 6.316789 1.078121 7.171684 3.159666 3.182018 5.463858 5.158680 3.801350 2.680452 5.329477 5.171316 3.781859 3.992430 5.304607 4.490565 7.864377 6.817428 0.000000 6.599326 11.137627 5.432128 4.835338 3.135847 2.101223 2.155213 5.218179 5.385995 5.466603 4.480247 6.669773 6.744106 7.109281 7.239375 7.697768 8.620873 9.012350 3.143992 9.402729 1.079457 4.594741 6.535855 5.230257 4.656190 5.175259 6.986287 7.520338 7.151793 6.577812 8.154995 7.588692 9.181186 9.826787 4.173264 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2458,-2.5546,1.0627;5.5133,.2894,-.5714;-1.1118,1.1541,-.2951;-.9556,-.4311,1.3223;-2.5829,-1.1906,-.9027;-3.2327,-2.0846,-.1093;-4.7048,-.6791,-1.0883;-.5482,-.1162,.0054;-1.7231,1.7079,.9022;-1.142,.8224,1.9964;-1.1345,-1.1453,-.9795;.9846,-.0534,-.1235;-1.4081,3.1873,1.0206;-1.9918,4.0161,-.1244;1.8433,-1.0711,.315;1.5758,1.0646,-.7205;3.227,-.9744,.1856;2.9528,1.1879,-.8691;-3.4768,-.36,-1.4706;3.7643,.1609,-.4064;-4.4987,-1.7391,-.2572;-2.8045,1.5489,.8214;-.1818,1.207,2.3602;-1.8195,.6575,2.8328;-.7541,-2.1426,-.7748;-.8462,-.8531,-1.9892;-1.8133,3.5341,1.9785;-.3208,3.3106,1.0677;-1.5842,3.6985,-1.0883;-3.0808,3.9119,-.1696;-1.7613,5.0773,.0047;.9341,1.8608,-1.0713;3.8667,-1.7706,.5413;3.3808,2.0675,-1.3323;-3.1902,.4388,-2.1356;-5.2961,-2.268,.2424; 0.4271504 0.1641946 0.1357452 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= 2.09D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.02D-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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94401992513 -1777.94401993 1 1.772221847557e+03 -8.189787747327e+03 2.637241232763e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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 5.0109 247.43 0.0039 0.000 84 86 0.41309 84 87 0.12259 85 86 -0.17983 85 87 0.51805 -1777.75987323 2 Singlet-A 5.4813 226.20 0.1574 0.000 82 86 -0.11697 83 86 -0.18842 84 87 -0.25719 85 86 0.58386 85 87 0.17493 3 Singlet-A 5.5657 222.76 0.0076 0.000 81 86 0.14848 82 86 0.31187 83 86 0.53441 84 86 0.18899 84 87 -0.16902 85 86 0.14100 4 Singlet-A 5.6784 218.35 0.0332 0.000 81 87 0.13274 82 87 0.31833 83 87 0.56098 84 87 0.18640 85 86 0.10241 5 Singlet-A 5.7903 214.13 0.0037 0.000 85 88 0.53082 85 89 0.43590 6 Singlet-A 5.8071 213.50 0.0081 0.000 81 86 -0.28247 82 86 0.54239 83 86 -0.28819 84 86 0.14969 7 Singlet-A 5.9370 208.83 0.0293 0.000 81 87 -0.20262 82 87 0.52909 83 87 -0.32098 84 87 0.20855 8 Singlet-A 5.9708 207.65 0.3067 0.000 81 86 0.50424 83 86 -0.22589 83 87 -0.11133 84 86 0.26327 84 87 0.18121 85 87 -0.21759 9 Singlet-A 6.0439 205.14 0.1301 0.000 81 87 -0.29584 82 86 -0.12774 82 87 0.15724 84 86 0.25023 84 87 -0.27807 84 88 0.29913 84 89 0.21187 85 86 -0.13322 85 87 -0.20129 10 Singlet-A 6.0546 204.78 0.0877 0.000 81 86 0.12332 81 87 0.20699 82 86 0.11146 84 86 -0.18526 84 87 0.11661 84 88 0.41699 84 89 0.37096 85 87 0.16713 PT50711.200S 2021-07-23T02:29:39.000 -101.56530 -101.56257 -19.14668 -19.14243 -14.40608 -14.34462 -14.31357 -10.30477 -10.25769 -10.25335 -10.24131 -10.22801 -10.22492 -10.22244 -10.22221 -10.20937 -10.20279 -10.19626 -10.19570 -10.16883 -10.15548 -9.47984 -9.47746 -7.24439 -7.24208 -7.23475 -7.23434 -7.23238 -7.23173 -1.11069 -1.08664 -1.01076 -0.91911 -0.91355 -0.88345 -0.85499 -0.84042 -0.81438 -0.77317 -0.76000 -0.74258 -0.71965 -0.65469 -0.65046 -0.63305 -0.63036 -0.60650 -0.59759 -0.58461 -0.54954 -0.54412 -0.52216 -0.51132 -0.49442 -0.48729 -0.47297 -0.46606 -0.45935 -0.44773 -0.44299 -0.44164 -0.43034 -0.42256 -0.42080 -0.41372 -0.40651 -0.39636 -0.39494 -0.38464 -0.37235 -0.36300 -0.35478 -0.34349 -0.34099 -0.33647 -0.33164 -0.32985 -0.32226 -0.30402 -0.29424 -0.28869 -0.28060 -0.27331 -0.27081 -0.26020 -0.04123 -0.03833 -0.01242 -0.00799 0.00315 0.01128 0.01472 0.01899 0.02197 0.02856 0.03307 0.03512 0.03906 0.04043 0.04483 0.05023 0.05464 0.05558 0.05975 0.06435 0.06775 0.06998 0.07729 0.07850 0.08489 0.08875 0.09196 0.09358 0.09596 0.10028 0.10227 0.10776 0.11005 0.11413 0.11608 0.11751 0.12156 0.12286 0.12890 0.13104 0.13616 0.14005 0.14500 0.14800 0.14873 0.15450 0.15667 0.16131 0.16389 0.16900 0.17234 0.17431 0.17884 0.18189 0.18292 0.18831 0.19037 0.19094 0.19135 0.19561 0.19879 0.20198 0.20595 0.20777 0.21139 0.21249 0.21687 0.22277 0.22331 0.22501 0.22798 0.23027 0.23485 0.23633 0.24195 0.24328 0.24634 0.24780 0.25122 0.25171 0.25671 0.26008 0.26213 0.26470 0.26964 0.27140 0.27520 0.28230 0.28360 0.28711 0.29062 0.29287 0.29765 0.30405 0.31107 0.31340 0.31637 0.31921 0.32558 0.32978 0.33288 0.33469 0.33868 0.34569 0.35417 0.36047 0.36317 0.37251 0.37803 0.38028 0.39462 0.40060 0.40342 0.41162 0.41284 0.42151 0.42597 0.43389 0.44025 0.44541 0.44818 0.45400 0.46156 0.46709 0.47153 0.47668 0.48349 0.49161 0.49637 0.50092 0.51671 0.51952 0.52895 0.53260 0.54378 0.54727 0.55411 0.56182 0.57631 0.58255 0.58340 0.58462 0.59740 0.60029 0.60809 0.61863 0.62166 0.62631 0.62823 0.63569 0.63949 0.64799 0.65467 0.66173 0.66833 0.67541 0.67910 0.68233 0.68599 0.69204 0.69451 0.70383 0.70417 0.71269 0.72325 0.72762 0.73107 0.73508 0.74617 0.74843 0.75631 0.76294 0.77403 0.77603 0.79098 0.79572 0.80023 0.81162 0.82373 0.82903 0.83999 0.84340 0.85114 0.85511 0.86019 0.86258 0.86820 0.87617 0.88343 0.89043 0.89616 0.90439 0.90650 0.91673 0.92146 0.92733 0.92849 0.93273 0.94206 0.95417 0.95963 0.97140 0.97427 0.98442 0.99319 0.99462 1.00200 1.00994 1.01996 1.02286 1.03850 1.04732 1.05697 1.08038 1.08781 1.08867 1.10148 1.11236 1.13211 1.14619 1.15213 1.16847 1.18201 1.19798 1.20132 1.22059 1.22413 1.23300 1.24714 1.25083 1.26120 1.26571 1.26896 1.29616 1.29852 1.31814 1.32511 1.33183 1.34028 1.34388 1.36633 1.37724 1.39144 1.40930 1.41655 1.45210 1.45672 1.47307 1.48694 1.50196 1.51079 1.51709 1.52282 1.52394 1.54328 1.54919 1.56028 1.56673 1.56868 1.57931 1.59217 1.59414 1.60393 1.61805 1.62347 1.63507 1.64609 1.65588 1.65923 1.66294 1.67897 1.68856 1.69171 1.69714 1.70817 1.71766 1.72959 1.73928 1.74834 1.75192 1.76918 1.77379 1.77806 1.78625 1.79848 1.81099 1.81647 1.82060 1.83262 1.83948 1.85198 1.86682 1.87634 1.89544 1.91100 1.91610 1.92315 1.93403 1.94209 1.95126 1.95751 1.97577 1.98018 1.99022 2.00711 2.01337 2.03817 2.05377 2.05970 2.06659 2.07887 2.10494 2.10930 2.13391 2.14600 2.15620 2.18273 2.18953 2.20540 2.21199 2.22648 2.23568 2.24721 2.27130 2.27569 2.28402 2.30126 2.30320 2.31679 2.31986 2.34435 2.35759 2.36476 2.37181 2.39313 2.39927 2.40252 2.42387 2.45060 2.46577 2.47435 2.48527 2.50725 2.52242 2.53023 2.53937 2.55227 2.56473 2.57710 2.59150 2.59536 2.59858 2.60889 2.61246 2.63697 2.64719 2.65417 2.65988 2.67451 2.67553 2.68247 2.70040 2.70362 2.71000 2.73459 2.74258 2.75296 2.77120 2.78173 2.78435 2.79238 2.79996 2.80464 2.82111 2.83238 2.84407 2.85226 2.86368 2.87610 2.88430 2.89638 2.90643 2.91743 2.92323 2.94644 2.94918 2.96377 2.99015 2.99254 3.01089 3.05893 3.07249 3.08692 3.09122 3.10698 3.12477 3.13681 3.15809 3.17338 3.19187 3.19907 3.21815 3.22619 3.25067 3.26470 3.33718 3.37058 3.41222 3.43831 3.48439 3.51853 3.53160 3.55637 3.57660 3.67196 3.67491 3.68523 3.79045 3.80673 3.81174 3.81685 3.82369 3.83864 3.84882 3.86069 3.87586 3.95329 3.98633 4.01174 4.06568 4.07114 4.10844 4.14301 4.15908 4.19829 4.22811 4.27430 4.30977 4.38622 4.46598 4.63966 4.81247 4.82671 5.09703 5.19227 5.27494 5.44189 5.44556 5.51916 5.56796 5.77349 9.76737 9.82315 23.47767 23.75200 23.83655 23.86576 23.88374 23.89915 23.91239 23.93575 23.95255 23.96454 23.99238 24.03261 24.06527 24.15305 25.82683 25.92962 26.10938 26.32726 26.58142 26.74060 35.48327 35.54596 35.67756 49.97758 50.00714 215.75794 215.82536 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.444278 0.387290 0.021535 0.051387 0.207595 -0.155898 -0.230772 -0.260696 0.290894 -0.399553 -0.966111 0.245864 -0.404122 -0.541144 -0.472981 -0.346419 -0.145676 -0.914598 -0.036883 0.471979 -0.027570 0.204617 0.190668 0.204787 0.231045 0.232231 0.165316 0.166774 0.151235 0.154034 0.154926 0.182115 0.194281 0.182950 0.194188 0.172429 0.00000 2.3340 4.7587 -0.1391 5.3020 -164.4661 -135.2670 -132.3704 -6.1540 -7.0975 4.7764 -20.4316 8.7675 11.6641 -6.1540 -7.0975 4.7764 71.2779 29.1561 9.6709 7.2363 -0.9739 55.8234 -6.8930 11.9650 2.6496 -9.4947 -7969.9394 -2569.2732 -812.6404 17.0905 -261.6697 -30.2938 0.6802 -23.2282 2.5344 -1552.3772 -1373.8558 -564.1090 -54.9316 -33.2043 -18.3973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-07-23T00:00:00.000 0 Electronic spectrum etaconazole_RR CONF81 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9440199 RMSD=3.086e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 2.5599633891 -0.4416489993 1.4558132816 0 2.9066538106 4.6929059107 -0.1213418931 0 -1.5760279132 -0.2507427186 -0.5474539587 0 -0.4451196728 -1.0356339794 1.2575893688 0 -0.4118374413 -2.795218929 -0.9959594475 0 -0.1725979414 -3.8428191177 -0.1615608033 0 -1.9965749487 -4.2433051207 -1.4318305488 0 -0.2722616167 -0.5155155571 -0.0459173894 0 -2.551035109 -0.4412179309 0.5142215231 0 -1.6693104669 -0.4752069321 1.7553395 0 0.3804640405 -1.5804089057 -0.9473853988 0 0.5613350732 0.7787383222 -0.0433331314 0 -3.5918393962 0.662283947 0.480238238 0 -4.4213226007 0.6619116827 -0.8045620695 0 1.8058075433 0.8998154288 0.5905332367 0 0.0776075327 1.9053710733 -0.7159569427 0 2.5278144445 2.0911146661 0.5749963551 0 0.777061389 3.1064884339 -0.7542698325 0 -1.5049156783 -3.05158957 -1.7382685867 0 1.998975008 3.183436247 -0.0996308118 0 -1.1452764698 -4.683612506 -0.4632572233 0 -3.02013985 -1.4190977717 0.3565712317 0 -1.4943600635 0.530960885 2.154512364 0 -2.0439720142 -1.1290827782 2.5413416302 0 1.3737532877 -1.8391503826 -0.5899924576 0 0.4582644453 -1.1724708863 -1.955133221 0 -4.2463410492 0.5237113037 1.3487769569 0 -3.085336126 1.6247342802 0.609357818 0 -3.7882566182 0.8192134631 -1.6823139967 0 -4.944548902 -0.2910320296 -0.9343074781 0 -5.1719963926 1.4569672918 -0.7848023139 0 -0.8779145909 1.8354141983 -1.2168879617 0 3.4815537095 2.1594609797 1.0805927448 0 0.3746230487 3.9624960114 -1.280402654 0 -1.8911994301 -2.3569958073 -2.4667392771 0 -1.2414121465 -5.6424412946 0.0231915508 Gaussian 16 23-Jul-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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.56,-.4416,1.4558;2.9067,4.6929,-.1213;-1.576,-.2507,-.5475;-.4451,-1.0356,1.2576;-.4118,-2.7952,-.996;-.1726,-3.8428,-.1616;-1.9966,-4.2433,-1.4318;-.2723,-.5155,-.0459;-2.551,-.4412,.5142;-1.6693,-.4752,1.7553;.3805,-1.5804,-.9474;.5613,.7787,-.0433;-3.5918,.6623,.4802;-4.4213,.6619,-.8046;1.8058,.8998,.5905;.0776,1.9054,-.716;2.5278,2.0911,.575;.7771,3.1065,-.7543;-1.5049,-3.0516,-1.7383;1.999,3.1834,-.0996;-1.1453,-4.6836,-.4633;-3.0201,-1.4191,.3566;-1.4944,.531,2.1545;-2.044,-1.1291,2.5413;1.3738,-1.8392,-.59;.4583,-1.1725,-1.9551;-4.2463,.5237,1.3488;-3.0853,1.6247,.6094;-3.7883,.8192,-1.6823;-4.9445,-.291,-.9343;-5.172,1.457,-.7848;-.8779,1.8354,-1.2169;3.4816,2.1595,1.0806;.3746,3.9625,-1.2804;-1.8912,-2.357,-2.4667;-1.2414,-5.6424,.0232; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF81 #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_RR CONF81 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 2002.4284723994 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 -0.0431805874 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.382496 0.000000 4.599560 6.686978 0.000000 3.069631 6.778791 2.270064 0.000000 4.514652 8.237072 2.833876 2.859323 0.000000 4.653036 9.074250 3.875763 3.157300 1.360486 0.000000 6.599479 10.276911 4.110905 4.464207 2.190509 2.258510 0.000000 3.206579 6.102364 1.421777 1.414048 2.473683 3.330804 4.334793 0.000000 5.197009 7.519943 1.453986 2.311018 3.521098 4.205299 4.307019 2.347783 0.000000 4.240000 7.153375 2.315587 1.435436 3.812262 4.153970 4.946081 2.279890 1.522816 0.000000 3.438365 6.813110 2.399129 2.416668 1.451160 2.458027 3.602224 1.540355 3.468103 3.567600 0.000000 2.780522 4.563695 2.425343 2.448938 3.824622 4.680964 5.804459 1.539475 3.389101 3.127840 2.532904 0.000000 6.325748 7.670608 2.439931 3.659104 4.924012 5.692018 5.501425 3.561411 1.517282 2.572137 4.779851 4.187666 0.000000 7.420613 8.391361 2.999124 4.790023 5.297580 6.225569 5.507633 4.379108 2.540484 3.926793 5.301467 5.041825 1.529299 0.000000 1.765499 4.013249 3.749081 3.042631 4.592188 5.193488 6.708186 2.593569 4.559196 3.914576 3.247816 1.401841 5.403997 6.385925 0.000000 4.048108 4.015896 2.722449 3.580173 4.734290 5.780281 6.528470 2.536149 3.732235 3.850478 3.506557 1.398469 4.054749 4.668449 2.388459 0.000000 2.681746 2.719876 4.856512 4.368161 5.914872 6.560969 8.038801 3.875627 5.675484 5.059157 4.517615 2.443707 6.284958 7.227469 1.393101 2.775712 0.000000 4.544501 2.729923 4.104973 4.764292 6.025118 7.038894 7.884898 3.836894 5.027078 5.011129 4.707610 2.443438 5.156107 5.744709 2.781406 1.390463 2.421377 0.000000 5.791130 9.058345 3.044313 3.763298 1.345945 2.210684 1.325073 3.288641 3.603071 4.343969 2.518834 4.670504 4.803111 4.813245 5.656660 5.302920 6.932641 6.640602 0.000000 3.984389 1.761491 4.977427 5.061245 6.508436 7.354443 8.537896 4.340927 5.849575 5.502990 5.102204 2.802240 6.160330 6.933631 2.393442 2.388506 1.388510 1.388361 7.337434 0.000000 5.950285 10.220281 4.454545 4.093810 2.094692 1.320628 1.362613 4.278944 4.574881 4.786174 3.491724 5.738130 5.954365 6.278821 6.402659 6.706266 7.776021 8.029056 2.102021 8.479917 0.000000 5.770727 8.527126 2.065859 2.754924 3.244424 3.775100 3.496028 2.920495 1.095975 2.161532 3.645604 4.221063 2.162009 2.764443 5.359278 4.668881 6.568797 6.011126 3.057660 6.825171 3.852829 0.000000 4.227492 6.470720 2.813957 2.087964 4.707526 5.122617 5.992303 2.725900 2.179965 1.096504 4.194594 3.019570 2.686980 4.164178 3.670585 3.549603 4.594218 4.500412 5.290418 4.931549 5.845199 3.059955 0.000000 4.779870 8.092844 3.245167 2.052579 4.237024 4.262873 5.048438 3.195204 2.199883 1.088910 4.272330 4.136176 3.138955 4.478228 4.768950 4.931430 5.927682 6.062949 4.722465 6.474409 4.740248 2.410443 1.790937 0.000000 2.746894 6.725859 3.350531 2.714313 2.065723 2.566991 4.224661 2.181145 4.310159 4.076906 1.086876 2.795031 5.662127 6.315398 3.013676 3.964505 4.258643 4.984212 3.327955 5.085050 3.801649 4.514280 4.623398 4.689381 0.000000 4.072566 6.615138 2.639979 3.340122 2.076151 3.278056 3.966120 2.147176 3.960849 4.333631 1.089964 2.733646 5.069586 5.338459 3.548332 3.339696 4.619046 4.455693 2.726205 4.979016 4.138255 4.183790 4.858355 5.146004 1.773750 0.000000 6.875257 8.408851 3.365419 4.109642 5.587173 6.159796 5.959670 4.338026 2.121705 2.793603 5.577366 5.011662 1.096328 2.164853 6.111047 4.986847 6.996047 6.027281 5.461505 6.940893 6.325843 2.502508 2.867518 3.000728 6.397453 5.993844 0.000000 6.070901 6.771377 2.670887 3.803749 5.409309 6.242796 6.307594 3.594919 2.136045 2.779956 4.970731 3.799990 1.095230 2.170497 4.944608 3.440847 5.632597 4.355823 5.465993 5.364927 6.686522 3.055007 2.472862 3.521436 5.772384 5.192117 1.762647 0.000000 7.192879 7.890751 2.706782 4.822868 4.993537 6.092637 5.376054 4.101404 2.818541 4.240627 4.865854 4.648316 2.177117 1.093602 6.038699 4.130192 6.826854 5.189896 4.494429 6.448758 6.225154 3.123635 4.479541 4.967661 5.908165 4.698317 3.079720 2.528779 0.000000 7.877377 9.334984 3.390901 5.060011 5.178825 5.998654 4.955658 4.761292 2.801732 4.242088 5.478907 5.679173 2.177056 1.094852 7.022148 5.485792 7.986791 6.656755 4.483091 7.809042 5.826759 2.577256 4.703221 4.603891 6.514305 5.568609 2.522652 3.083786 1.768946 0.000000 8.270931 8.727890 3.987931 5.720821 6.386297 7.312329 6.557061 5.333295 3.487120 4.738610 6.331027 5.820727 2.174568 1.093625 7.133843 5.269169 7.844634 6.173584 5.889284 7.407630 7.350142 3.768948 4.798132 5.247421 7.331383 6.323247 2.505986 2.515150 1.768331 1.769064 0.000000 4.913996 4.867077 2.299468 3.814874 4.659270 5.818378 6.184531 2.695340 3.313476 3.847001 3.650205 2.136641 3.409085 3.755378 3.368157 1.081133 3.856841 2.137426 4.954571 3.367777 6.567888 4.201994 3.667144 4.926685 4.354932 3.373093 4.432775 2.872676 3.117591 4.597732 4.332327 0.000000 2.784940 2.862429 5.834274 5.065444 6.634713 7.136045 8.793041 4.745066 6.593666 5.824788 5.264606 3.420129 7.254988 8.261472 2.152903 3.857331 1.081627 3.402626 7.743765 2.153948 8.403492 7.456696 5.344627 6.593917 4.818980 5.427493 7.903667 6.605455 7.891772 9.003552 8.880153 4.938460 0.000000 5.626641 2.878906 4.700387 5.665217 6.809269 7.904062 8.542873 4.689883 5.583265 5.752095 5.552903 3.420748 5.451979 5.841351 3.863768 2.153736 3.403058 1.082368 7.275968 2.153991 8.816633 6.570057 5.202612 6.810250 5.927396 5.179782 6.331756 4.583409 5.231761 6.819521 6.106413 2.469284 4.298634 0.000000 6.234406 8.844286 2.866931 4.208060 2.131606 3.236527 2.154136 3.445633 3.604402 4.627776 2.841123 4.660542 4.548945 4.275296 5.798413 5.010909 6.968897 6.316789 1.078121 7.171684 3.159666 3.182018 5.463858 5.158680 3.801350 2.680452 5.329477 5.171316 3.781859 3.992430 5.304607 4.490565 7.864377 6.817428 0.000000 6.599326 11.137627 5.432128 4.835338 3.135847 2.101223 2.155213 5.218179 5.385995 5.466603 4.480247 6.669773 6.744106 7.109281 7.239375 7.697768 8.620873 9.012350 3.143992 9.402729 1.079457 4.594741 6.535855 5.230257 4.656190 5.175259 6.986287 7.520338 7.151793 6.577812 8.154995 7.588692 9.181186 9.826787 4.173264 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:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2458,-2.5546,1.0627;5.5133,.2894,-.5714;-1.1118,1.1541,-.2951;-.9556,-.4311,1.3223;-2.5829,-1.1906,-.9027;-3.2327,-2.0846,-.1093;-4.7048,-.6791,-1.0883;-.5482,-.1162,.0054;-1.7231,1.7079,.9022;-1.142,.8224,1.9964;-1.1345,-1.1453,-.9795;.9846,-.0534,-.1235;-1.4081,3.1873,1.0206;-1.9918,4.0161,-.1244;1.8433,-1.0711,.315;1.5758,1.0646,-.7205;3.227,-.9744,.1856;2.9528,1.1879,-.8691;-3.4768,-.36,-1.4706;3.7643,.1609,-.4064;-4.4987,-1.7391,-.2572;-2.8045,1.5489,.8214;-.1818,1.207,2.3602;-1.8195,.6575,2.8328;-.7541,-2.1426,-.7748;-.8462,-.8531,-1.9892;-1.8133,3.5341,1.9785;-.3208,3.3106,1.0677;-1.5842,3.6985,-1.0883;-3.0808,3.9119,-.1696;-1.7613,5.0773,.0047;.9341,1.8608,-1.0713;3.8667,-1.7706,.5413;3.3808,2.0675,-1.3323;-3.1902,.4388,-2.1356;-5.2961,-2.268,.2424; 0.4271504 0.1641946 0.1357452 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= 1.05D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.46D-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= 1073 1072 1072 1072 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94812153222 -1778.01210592603 -0.063984393812 -1778.01201466410 0.000091261927 -1778.01257065049 -0.000555986393 -1778.01260701631 -0.000036365817 -1778.01261121759 -0.000004201282 -1778.01261171596 -0.000000498363 -1778.01261175099 -0.000000035031 -1778.01261175638 -0.000000005398 -1778.01261175684 -0.000000000461 -1778.01261175676 0.000000000084 -1778.01261175681 -0.000000000047 -1778.01261176 12 1.771906169292e+03 -8.189900086662e+03 2.637600658531e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603598898 LenY= 6602396586 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. PT45313.400S 2021-07-23T03:18:01.000 -101.56315 -101.56049 -19.14579 -19.14128 -14.40443 -14.34311 -14.31216 -10.30188 -10.25539 -10.25106 -10.23884 -10.22582 -10.22242 -10.22032 -10.21992 -10.20723 -10.20060 -10.19437 -10.19384 -10.16737 -10.15431 -9.47786 -9.47548 -7.24168 -7.23937 -7.23315 -7.23274 -7.23078 -7.23016 -1.10622 -1.08226 -1.00736 -0.91584 -0.91029 -0.88006 -0.85187 -0.83774 -0.81192 -0.77132 -0.75780 -0.74021 -0.71767 -0.65271 -0.64809 -0.63052 -0.62834 -0.60441 -0.59553 -0.58304 -0.54734 -0.54210 -0.52032 -0.50923 -0.49219 -0.48536 -0.47122 -0.46421 -0.45744 -0.44575 -0.44190 -0.43970 -0.42868 -0.42150 -0.41938 -0.41259 -0.40508 -0.39499 -0.39313 -0.38275 -0.37178 -0.36230 -0.35409 -0.34269 -0.34041 -0.33551 -0.33070 -0.32894 -0.32135 -0.30306 -0.29329 -0.28792 -0.27968 -0.27214 -0.27002 -0.25921 -0.04183 -0.03887 -0.01318 -0.00870 0.00201 0.01016 0.01335 0.01794 0.02021 0.02799 0.03114 0.03400 0.03795 0.03869 0.04330 0.04853 0.05307 0.05326 0.05825 0.06304 0.06575 0.06854 0.07591 0.07696 0.08339 0.08685 0.08970 0.09190 0.09405 0.09821 0.10019 0.10527 0.10796 0.11171 0.11308 0.11472 0.11898 0.12047 0.12653 0.12855 0.13291 0.13695 0.14112 0.14465 0.14552 0.15058 0.15227 0.15671 0.16033 0.16368 0.16830 0.16980 0.17423 0.17686 0.17711 0.18064 0.18404 0.18495 0.18600 0.19045 0.19374 0.19498 0.19923 0.20241 0.20499 0.20591 0.20932 0.21535 0.21563 0.21700 0.22042 0.22246 0.22620 0.22787 0.23017 0.23324 0.23823 0.23964 0.24227 0.24490 0.24697 0.24974 0.25395 0.25487 0.25968 0.26072 0.26469 0.26839 0.27083 0.27412 0.27823 0.27892 0.28315 0.28670 0.29378 0.29678 0.29940 0.30337 0.30447 0.30814 0.31346 0.31424 0.31525 0.31982 0.32436 0.33091 0.33590 0.34125 0.34322 0.34880 0.34942 0.35131 0.35567 0.36242 0.36584 0.36746 0.37251 0.37693 0.38120 0.38721 0.38912 0.39334 0.40047 0.40379 0.40594 0.41137 0.41459 0.41605 0.41873 0.42137 0.42728 0.43160 0.43477 0.43892 0.44076 0.44419 0.44838 0.45633 0.45710 0.46137 0.46444 0.47058 0.47463 0.48041 0.49034 0.49265 0.50135 0.50506 0.50771 0.51131 0.51343 0.51773 0.51922 0.53015 0.53512 0.53890 0.54232 0.54418 0.54876 0.55301 0.55855 0.56255 0.56400 0.56576 0.57282 0.57511 0.57754 0.58389 0.58625 0.58890 0.59072 0.59416 0.60055 0.60652 0.60808 0.61092 0.61521 0.61625 0.62131 0.62344 0.62604 0.62826 0.63603 0.63959 0.64711 0.65445 0.65533 0.65984 0.66627 0.66739 0.67273 0.67690 0.67855 0.68336 0.68647 0.68957 0.70363 0.70944 0.71218 0.71487 0.71791 0.72153 0.72942 0.73144 0.73639 0.74106 0.74768 0.75032 0.75972 0.76149 0.76759 0.77320 0.77652 0.77709 0.79026 0.79343 0.79839 0.80435 0.80616 0.80977 0.81358 0.81919 0.83026 0.83921 0.84300 0.85450 0.86134 0.86846 0.87010 0.88223 0.88547 0.89013 0.89232 0.89672 0.90355 0.90531 0.91236 0.92093 0.92668 0.93573 0.94760 0.95020 0.95894 0.96869 0.97259 0.97681 0.98354 0.99173 0.99494 1.00210 1.01156 1.01250 1.02248 1.03263 1.03309 1.04384 1.04686 1.05359 1.06232 1.07076 1.07167 1.07885 1.08273 1.09094 1.09742 1.10132 1.10735 1.11159 1.11625 1.11975 1.12238 1.12736 1.13487 1.13712 1.13925 1.14306 1.15162 1.15783 1.16224 1.16655 1.17247 1.17450 1.17715 1.18127 1.18657 1.18774 1.19788 1.19969 1.20569 1.20878 1.21580 1.21782 1.21980 1.22288 1.22597 1.23264 1.24027 1.24512 1.25199 1.26117 1.26483 1.26648 1.27533 1.28220 1.28471 1.29370 1.29667 1.30070 1.30580 1.31050 1.31387 1.31705 1.32250 1.32414 1.33219 1.33378 1.33443 1.34035 1.34665 1.36137 1.36451 1.36733 1.37535 1.37720 1.38595 1.38715 1.39726 1.39952 1.40291 1.40546 1.41824 1.42333 1.42645 1.43430 1.43714 1.44545 1.45905 1.46658 1.46837 1.47618 1.48083 1.49400 1.50136 1.50590 1.50838 1.51963 1.52463 1.53331 1.53955 1.54150 1.55244 1.55393 1.55649 1.56371 1.56988 1.58192 1.59019 1.59466 1.60043 1.61367 1.62160 1.62496 1.63306 1.64501 1.64821 1.64894 1.65886 1.67268 1.67584 1.68200 1.69113 1.69611 1.71286 1.71891 1.72210 1.72819 1.73237 1.73628 1.75225 1.76976 1.77204 1.77940 1.78934 1.79919 1.81076 1.81794 1.82865 1.84079 1.84868 1.86554 1.87417 1.88575 1.89336 1.89790 1.90981 1.91008 1.92570 1.93152 1.94123 1.94811 1.96231 1.96497 1.97960 1.98943 1.99060 2.00382 2.01810 2.02167 2.03876 2.04156 2.05203 2.05847 2.06858 2.07809 2.07935 2.09256 2.09725 2.10457 2.10937 2.11515 2.12497 2.13747 2.14909 2.15134 2.15820 2.17565 2.18488 2.19222 2.19296 2.20743 2.21249 2.21879 2.22123 2.22604 2.23011 2.24518 2.24898 2.26619 2.27071 2.27671 2.29614 2.29773 2.30959 2.32472 2.32980 2.33767 2.35004 2.36458 2.36941 2.38003 2.39037 2.39374 2.40077 2.41508 2.41910 2.42886 2.44146 2.45459 2.45785 2.47123 2.49017 2.50990 2.52413 2.52915 2.54578 2.56455 2.56768 2.57542 2.58947 2.61318 2.63847 2.65646 2.66533 2.68103 2.68982 2.70182 2.71808 2.72800 2.74140 2.75967 2.77064 2.77606 2.79433 2.79909 2.80967 2.81737 2.81836 2.83093 2.83386 2.84711 2.85515 2.86125 2.87016 2.87745 2.88190 2.88857 2.89822 2.90216 2.90395 2.92145 2.92732 2.93477 2.94156 2.94514 2.95300 2.96150 2.96748 2.97727 2.98292 2.98876 2.99824 2.99961 3.01730 3.02635 3.04631 3.05306 3.05621 3.06174 3.07552 3.09528 3.11476 3.11889 3.12943 3.14466 3.14838 3.15546 3.16358 3.17180 3.17590 3.18729 3.18999 3.20309 3.20693 3.21128 3.21805 3.22158 3.22702 3.23240 3.24709 3.24922 3.27071 3.27500 3.28099 3.28466 3.29856 3.30563 3.30922 3.32053 3.32609 3.33328 3.33706 3.35420 3.36336 3.37067 3.38172 3.39042 3.39415 3.40122 3.40873 3.41615 3.42032 3.42973 3.43268 3.45108 3.46619 3.47073 3.47721 3.49928 3.50912 3.51728 3.52588 3.54899 3.55178 3.55888 3.58349 3.59118 3.60306 3.60743 3.61271 3.62043 3.64223 3.64789 3.65907 3.66833 3.67243 3.68318 3.69473 3.69772 3.71353 3.72861 3.74153 3.74664 3.76701 3.78872 3.79322 3.80852 3.81836 3.83551 3.85367 3.85929 3.86701 3.87516 3.89270 3.90249 3.91353 3.92410 3.93943 3.94723 3.97882 3.98987 3.99954 4.01878 4.02205 4.04210 4.04476 4.05952 4.06576 4.07724 4.09905 4.10178 4.11621 4.13454 4.14682 4.16292 4.17404 4.18195 4.18856 4.19709 4.20012 4.22350 4.22369 4.24074 4.25302 4.26015 4.26451 4.26961 4.28117 4.29110 4.31110 4.32739 4.34378 4.34852 4.35151 4.36154 4.36746 4.37491 4.39050 4.39324 4.40016 4.41012 4.42247 4.43122 4.43371 4.44171 4.45253 4.47013 4.49170 4.49347 4.49815 4.51196 4.52366 4.53607 4.54134 4.54916 4.56105 4.57337 4.58646 4.59983 4.61024 4.61221 4.62705 4.64283 4.65226 4.65856 4.66921 4.68759 4.70070 4.71233 4.73138 4.75834 4.76163 4.77994 4.78429 4.81209 4.86723 4.87103 4.89282 4.89819 4.91451 4.93021 4.93650 4.95689 4.96691 5.00055 5.02404 5.06384 5.10170 5.11857 5.13233 5.14992 5.15804 5.19733 5.21996 5.24010 5.25318 5.26135 5.27404 5.28284 5.28807 5.32508 5.34426 5.36167 5.41540 5.42746 5.43883 5.46141 5.48745 5.50417 5.52877 5.53529 5.56512 5.57942 5.61716 5.63401 5.66951 5.70797 5.72634 5.73831 5.75925 5.77163 5.79603 5.80434 5.81547 5.82655 5.83864 5.84744 5.86328 5.87206 5.88318 5.89145 5.92208 5.96051 5.97916 5.99711 6.06842 6.09104 6.12353 6.15114 6.16880 6.21749 6.24212 6.42751 6.49278 6.50794 6.55760 6.58124 6.68470 6.73206 7.09398 7.11805 7.15268 7.18132 7.18327 7.19146 7.19874 7.21607 7.25557 7.26694 7.27291 7.29589 7.30105 7.32868 7.35719 7.36536 7.37673 7.39134 7.40768 7.42402 7.43092 7.43977 7.44292 7.44662 7.47658 7.48224 7.53173 7.56499 7.58692 7.61144 7.62164 7.63311 7.66352 7.71248 7.73188 7.79513 7.81751 7.82366 7.84713 7.85148 7.85956 7.88985 7.90008 7.92819 7.94080 7.96337 7.96675 7.98398 8.01690 8.03471 8.10570 8.12777 8.13302 8.16475 8.25189 8.26799 8.28202 8.28970 8.31400 8.34814 8.39479 8.41728 8.45698 8.47016 8.65340 8.67589 8.71900 8.80487 8.87488 9.35284 10.02529 10.08840 10.18724 10.44686 10.49668 10.52888 10.55498 10.58050 10.67163 10.71324 10.79497 10.91154 10.98157 11.09027 11.28361 11.49178 12.29566 14.51947 14.54370 14.56363 14.61305 14.63424 14.71503 14.92017 14.95840 15.05231 15.30692 24.00053 24.29274 24.39754 24.45374 24.50062 24.51657 24.58524 24.91477 24.94290 24.98820 25.14935 25.33344 25.39096 25.77090 26.02375 26.20272 27.07869 27.27620 28.10520 28.43422 36.18637 36.22539 36.33124 50.36556 50.39062 216.03287 216.11350 1-A. Mulliken charges: 1 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 Cl Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.566753 -0.341520 -0.627252 -0.646503 -0.359736 -0.619592 -0.919504 1.013229 0.201605 -0.129572 -0.241987 0.585038 -0.324377 -0.610122 0.880741 -0.108621 -1.166832 -0.882000 0.386814 1.256999 0.519006 0.166653 0.174395 0.174848 0.206071 0.192331 0.145262 0.179158 0.166917 0.166896 0.148904 0.198371 0.166179 0.167843 0.250735 0.196373 -0.00000 2.2682 4.6669 -0.1666 5.1916 -164.1186 -135.0775 -131.9798 -6.0421 -6.8532 4.6510 -20.3933 8.6478 11.7455 -6.0421 -6.8532 4.6510 68.6649 28.2016 9.2941 7.1586 -1.0202 54.8721 -6.4959 11.2857 2.5698 -8.9687 -7953.7289 -2570.1038 -812.0048 16.7232 -254.4903 -28.7348 2.2209 -22.2279 1.8756 -1550.6305 -1369.1072 -563.7986 -53.7460 -32.8938 -18.0878 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-07-23T00:00:00.000 0 Single Point etaconazole_RR CONF81 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0126118 RMSD=6.382e-09 Dipole=-0.9766387,1.7818839,-0.2072627 Quadrupole=5.4320881,-12.3035754,6.8714874,-8.0984215,-6.2874585,-3.5592676 PG=C01 [X(C14H15Cl2N3O2)] 0 2.5599633891 -0.4416489993 1.4558132816 0 2.9066538106 4.6929059107 -0.1213418931 0 -1.5760279132 -0.2507427186 -0.5474539587 0 -0.4451196728 -1.0356339794 1.2575893688 0 -0.4118374413 -2.795218929 -0.9959594475 0 -0.1725979414 -3.8428191177 -0.1615608033 0 -1.9965749487 -4.2433051207 -1.4318305488 0 -0.2722616167 -0.5155155571 -0.0459173894 0 -2.551035109 -0.4412179309 0.5142215231 0 -1.6693104669 -0.4752069321 1.7553395 0 0.3804640405 -1.5804089057 -0.9473853988 0 0.5613350732 0.7787383222 -0.0433331314 0 -3.5918393962 0.662283947 0.480238238 0 -4.4213226007 0.6619116827 -0.8045620695 0 1.8058075433 0.8998154288 0.5905332367 0 0.0776075327 1.9053710733 -0.7159569427 0 2.5278144445 2.0911146661 0.5749963551 0 0.777061389 3.1064884339 -0.7542698325 0 -1.5049156783 -3.05158957 -1.7382685867 0 1.998975008 3.183436247 -0.0996308118 0 -1.1452764698 -4.683612506 -0.4632572233 0 -3.02013985 -1.4190977717 0.3565712317 0 -1.4943600635 0.530960885 2.154512364 0 -2.0439720142 -1.1290827782 2.5413416302 0 1.3737532877 -1.8391503826 -0.5899924576 0 0.4582644453 -1.1724708863 -1.955133221 0 -4.2463410492 0.5237113037 1.3487769569 0 -3.085336126 1.6247342802 0.609357818 0 -3.7882566182 0.8192134631 -1.6823139967 0 -4.944548902 -0.2910320296 -0.9343074781 0 -5.1719963926 1.4569672918 -0.7848023139 0 -0.8779145909 1.8354141983 -1.2168879617 0 3.4815537095 2.1594609797 1.0805927448 0 0.3746230487 3.9624960114 -1.280402654 0 -1.8911994301 -2.3569958073 -2.4667392771 0 -1.2414121465 -5.6424412946 0.0231915508