Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization imazalil CONF8 octanol EM64L-G16RevC.01 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 77 77 518 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C14H14Cl2N2O)] C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2904826/Gau-28400.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2904826/" chk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/octanol/CONF8/opt-b3lyp #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 imazalil CONF8 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 -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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7359 1.7284 1.4038 1.4102 1.4425 1.3678 1.3523 1.3068 1.3661 1.5298 1.5139 1.097 1.0906 1.0888 1.3909 1.3919 1.3862 1.3836 1.0818 1.3632 1.0776 1.079 1.4958 1.0942 1.098 1.3837 1.0811 1.3847 1.0811 1.0792 1.3263 1.0861 1.0823 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.5522 126.1671 126.8072 106.8588 105.4511 107.6109 111.8537 110.4643 110.7601 106.4434 109.5557 113.1428 109.2969 108.4268 109.3598 109.5115 106.9097 122.3154 120.4311 117.1736 120.298 117.3561 122.3437 121.9419 119.4874 118.5704 105.6229 122.3295 132.046 111.8813 122.1738 125.9389 114.3833 106.7754 111.5345 109.1842 108.9975 105.5531 118.4975 120.5611 120.9414 118.9723 120.1752 120.8521 119.1302 119.8014 121.0684 110.1813 121.9814 127.8368 126.6189 113.8802 119.4962 120.7065 123.0178 116.2753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 33 -163.0114 75.1192 -47.1975 80.8527 -158.2526 -43.4169 -94.457 143.4278 27.2288 80.2204 -41.8948 -158.0938 176.1653 -4.2534 0.6164 -179.8024 -176.2218 4.6182 -0.7098 -179.8698 0.4857 179.6076 -0.0752 -179.8238 -69.0394 53.0406 169.886 53.5072 175.5872 -67.5674 172.5267 -65.3932 51.4522 -156.966 26.3791 82.9917 -93.6632 -34.1315 149.2136 2.1259 -177.317 178.8839 -0.559 177.4265 -2.7428 0.604 -179.5653 -179.2458 0.8079 0.2126 -179.7338 -0.3042 179.9165 179.8636 0.0843 -0.344 179.386 -179.8675 -0.1375 8.0662 -172.7336 -111.4864 67.7138 133.6768 -47.123 -179.9058 0.1133 0.0403 -179.9405 179.9508 -0.0685 -0.2715 179.7093 179.5493 -0.2165 0.3896 -179.3762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 537 A 518 A 830 537 1688.7727385349 33 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= 518 RedAO= T EigKep= 2.29D-06 NBF= 518 NBsUse= 515 1.00D-06 EigRej= 9.62D-07 NBFU= 515 Berny optimization. local minimum Step number 9 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00448 0.00578 0.01150 0.01413 0.01538 0.01549 0.01781 0.01812 0.02222 0.02237 0.02259 0.02272 0.02288 0.02297 0.02298 0.02301 0.02331 0.02462 0.02520 0.02854 0.03074 0.03281 0.04665 0.05047 0.05270 0.05451 0.05829 0.06582 0.07282 0.08053 0.09690 0.12080 0.13018 0.14377 0.15169 0.15586 0.15996 0.16000 0.16000 0.16002 0.16010 0.16019 0.16070 0.17450 0.18686 0.20306 0.21326 0.22392 0.22879 0.23248 0.23763 0.24399 0.24714 0.24930 0.25004 0.25296 0.26277 0.28493 0.29144 0.31617 0.32259 0.32769 0.33514 0.34012 0.34143 0.34367 0.34811 0.35194 0.35434 0.35686 0.35789 0.35832 0.35867 0.35944 0.36130 0.36149 0.36338 0.39732 0.42390 0.43549 0.44547 0.44833 0.45832 0.47319 0.47901 0.48292 0.48603 0.50418 0.52014 0.56827 0.60484 0.63378 -2.65083194e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.34354 3.33145 2.69204 2.70119 2.75470 2.60908 2.57511 2.49450 2.60981 2.90430 2.87607 2.06762 2.06077 2.05884 2.63985 2.64201 2.63049 2.62641 2.04571 2.58873 2.03664 2.03856 2.83962 2.06981 2.07547 2.62517 2.04407 2.62681 2.04543 2.03997 2.51461 2.05761 2.05000 2.05073 1.99976 2.20117 2.21245 1.86563 1.83973 1.86683 1.94928 1.91475 1.94970 1.86475 1.91602 1.97468 1.90144 1.88627 1.89419 1.91462 1.89101 2.14104 2.09577 2.04489 2.10229 2.04291 2.13796 2.12935 2.06868 2.08514 1.84608 2.12443 2.31267 1.95077 2.12590 2.20651 1.98977 1.85115 1.92993 1.91239 1.91623 1.85881 2.06153 2.10814 2.11351 2.07094 2.10506 2.10716 2.07430 2.08720 2.12169 1.92250 2.12592 2.23476 2.19579 1.99027 2.09709 2.11548 2.12335 2.04434 -2.79066 1.35430 -0.77426 1.46053 -2.71687 -0.70841 -1.65030 2.52449 0.47333 1.38326 -0.72514 -2.77630 3.06074 -0.07925 0.00954 -3.13045 -3.06101 0.08045 -0.01057 3.13089 0.00691 -3.13454 -0.00057 -3.13885 -1.19636 0.91615 2.97921 0.94160 3.05411 -1.16602 3.03727 -1.13341 0.92965 -2.76638 0.43552 1.42674 -1.65454 -0.63856 2.56334 0.04467 -3.08847 3.12761 -0.00554 3.08928 -0.04887 0.00475 -3.13340 -3.12894 0.01176 0.00448 -3.13801 -0.00297 -3.13722 3.13515 0.00089 -0.00568 3.13234 3.13407 -0.01110 0.07544 -3.07553 -1.99578 1.13643 2.25171 -0.89925 3.13953 -0.00249 -0.00117 3.14000 -3.14025 0.00177 -0.00600 3.13602 3.13254 -0.00506 0.00085 -3.13675 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -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 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -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 0.00001 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 -0.00001 -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 -0.00002 -0.00005 -0.00005 -0.00005 -0.00001 0.00002 0.00007 0.00006 0.00003 0.00004 0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00004 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00005 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00004 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00006 -0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00004 0.00000 0.00006 -0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00008 -0.00005 -0.00003 0.00001 -0.00001 -0.00000 0.00002 0.00004 -0.00006 0.00002 0.00002 -0.00004 -0.00006 0.00005 0.00001 0.00003 -0.00003 -0.00000 -0.00022 -0.00023 -0.00022 -0.00001 -0.00001 -0.00002 0.00006 0.00004 0.00000 0.00002 -0.00001 -0.00004 -0.00002 -0.00004 0.00002 -0.00000 0.00003 -0.00001 -0.00001 -0.00004 -0.00001 0.00003 0.00002 -0.00001 0.00004 0.00009 0.00013 0.00006 0.00011 0.00015 0.00004 0.00009 0.00013 0.00014 0.00015 0.00013 0.00014 0.00014 0.00015 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00000 0.00003 -0.00010 -0.00011 -0.00009 -0.00010 -0.00010 -0.00011 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00003 0.00002 0.00002 0.00003 0.00004 0.00002 -0.00004 -0.00006 -0.00004 -0.00003 -0.00002 -0.00005 -0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00007 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00005 -0.00002 0.00000 -0.00000 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00006 0.00006 -0.00003 -0.00001 0.00005 0.00004 -0.00003 -0.00001 0.00002 -0.00005 0.00003 -0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00004 0.00004 0.00003 0.00000 -0.00004 0.00003 -0.00006 0.00005 0.00001 -0.00003 0.00003 -0.00001 -0.00003 -0.00003 0.00007 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00003 -0.00010 -0.00007 -0.00011 0.00006 0.00007 0.00013 -0.00009 -0.00000 -0.00006 -0.00010 -0.00001 -0.00007 0.00008 -0.00002 0.00008 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00008 -0.00006 0.00014 0.00008 0.00004 -0.00007 -0.00003 0.00002 -0.00009 -0.00005 0.00003 -0.00007 -0.00003 0.00000 -0.00002 0.00003 0.00001 0.00004 0.00001 -0.00005 -0.00006 -0.00003 -0.00003 0.00004 0.00002 0.00001 -0.00001 0.00002 0.00004 0.00003 0.00005 0.00002 -0.00001 0.00004 0.00001 -0.00014 -0.00008 -0.00003 0.00003 0.00002 0.00006 0.00000 0.00004 -0.00001 0.00003 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00006 -0.00003 0.00002 -0.00007 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00004 -0.00000 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00002 0.00009 0.00000 -0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00004 0.00003 0.00002 0.00001 -0.00003 0.00003 0.00002 -0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00009 0.00003 0.00005 0.00004 -0.00006 0.00003 -0.00032 -0.00030 -0.00034 0.00005 0.00006 0.00011 -0.00003 0.00004 -0.00006 -0.00008 -0.00002 -0.00011 0.00006 -0.00006 0.00010 -0.00001 0.00003 -0.00002 -0.00001 -0.00006 -0.00009 -0.00004 0.00016 0.00007 0.00008 0.00001 0.00009 0.00008 0.00002 0.00010 0.00008 0.00002 0.00010 0.00014 0.00012 0.00017 0.00015 0.00018 0.00016 -0.00006 -0.00004 -0.00004 -0.00002 0.00003 0.00001 0.00001 -0.00000 0.00004 0.00004 0.00002 0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00016 -0.00007 -0.00003 0.00006 -0.00008 -0.00005 -0.00009 -0.00006 -0.00011 -0.00008 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00004 -0.00001 0.00001 -0.00004 3.34353 3.33142 2.69203 2.70118 2.75472 2.60906 2.57513 2.49452 2.60981 2.90431 2.87608 2.06761 2.06075 2.05883 2.63985 2.64199 2.63046 2.62640 2.04572 2.58870 2.03664 2.03855 2.83965 2.06981 2.07546 2.62516 2.04408 2.62681 2.04542 2.03997 2.51462 2.05760 2.04999 2.05073 1.99978 2.20119 2.21243 1.86562 1.83971 1.86680 1.94930 1.91476 1.94969 1.86474 1.91604 1.97467 1.90141 1.88627 1.89416 1.91460 1.89110 2.14104 2.09574 2.04492 2.10231 2.04292 2.13792 2.12935 2.06865 2.08518 1.84610 2.12442 2.31267 1.95078 2.12587 2.20654 1.98973 1.85117 1.92995 1.91240 1.91620 1.85883 2.06156 2.10814 2.11349 2.07092 2.10509 2.10715 2.07429 2.08721 2.12169 1.92251 2.12592 2.23475 2.19570 1.99030 2.09714 2.11552 2.12329 2.04437 -2.79098 1.35400 -0.77459 1.46058 -2.71681 -0.70830 -1.65032 2.52452 0.47327 1.38318 -0.72516 -2.77641 3.06080 -0.07931 0.00965 -3.13046 -3.06097 0.08043 -0.01058 3.13083 0.00682 -3.13458 -0.00041 -3.13878 -1.19629 0.91616 2.97930 0.94168 3.05412 -1.16592 3.03735 -1.13339 0.92975 -2.76624 0.43564 1.42691 -1.65439 -0.63839 2.56350 0.04462 -3.08851 3.12757 -0.00556 3.08931 -0.04886 0.00475 -3.13341 -3.12891 0.01180 0.00450 -3.13798 -0.00296 -3.13722 3.13517 0.00091 -0.00584 3.13227 3.13404 -0.01104 0.07536 -3.07557 -1.99587 1.13638 2.25160 -0.89933 3.13952 -0.00249 -0.00119 3.13999 -3.14025 0.00177 -0.00599 3.13602 3.13258 -0.00506 0.00086 -3.13679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.000826 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.272449e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7693 1.7629 1.4246 1.4294 1.4577 1.3807 1.3627 1.32 1.3811 1.5369 1.522 1.0941 1.0905 1.0895 1.3969 1.3981 1.392 1.3898 1.0825 1.3699 1.0777 1.0788 1.5027 1.0953 1.0983 1.3892 1.0817 1.39 1.0824 1.0795 1.3307 1.0888 1.0848 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.578 126.1175 126.7638 106.8926 105.409 106.9614 111.6857 109.7073 111.7098 106.8424 109.78 113.1406 108.9446 108.0752 108.5293 109.6995 108.3471 122.6724 120.0789 117.1634 120.4524 117.0499 122.496 122.0029 118.5269 119.47 105.7729 121.721 132.506 111.7712 121.8053 126.4235 114.0055 106.063 110.5769 109.5717 109.7916 106.5018 118.1172 120.7876 121.0951 118.656 120.6112 120.7314 118.8486 119.5877 121.5637 110.1509 121.8062 128.0426 125.8095 114.0342 120.1541 121.2083 121.6591 117.1322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 -159.8932 77.5954 -44.3616 83.6821 -155.6652 -40.5889 -94.555 144.6424 27.1196 79.2551 -41.5476 -159.0704 175.3674 -4.5408 0.5468 -179.3614 -175.3827 4.6095 -0.6055 179.3866 0.3957 -179.596 -0.0328 -179.8429 -68.5466 52.4913 170.6959 53.9497 174.9875 -66.8078 174.0225 -64.9397 53.265 -158.5022 24.9536 81.7462 -94.7981 -36.587 146.8687 2.5596 -176.9566 179.1987 -0.3175 177.0026 -2.8 0.2719 -179.5306 -179.2751 0.6738 0.2566 -179.7945 -0.1699 -179.7495 179.6308 0.0512 -0.3252 179.4699 179.5689 -0.636 4.3223 -176.2148 -114.3499 65.1129 129.0137 -51.5235 179.8817 -0.1426 -0.0671 179.9086 -179.9229 0.1016 -0.3438 179.6807 179.4813 -0.2897 0.0487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0404139617 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.349509 0.000000 4.411971 6.686602 0.000000 4.495632 6.454727 2.938952 0.000000 6.517115 7.051785 4.266134 2.203143 0.000000 3.084199 6.032113 1.403771 2.481054 4.346855 0.000000 3.556021 6.690779 2.368570 1.442533 3.592938 1.529752 0.000000 2.717363 4.519210 2.417571 2.909351 4.492014 1.513912 2.504764 0.000000 1.735877 3.971621 3.691413 3.808439 5.496669 2.545172 3.294821 1.390909 0.000000 3.989262 3.979416 2.802095 3.214545 4.103482 2.522684 3.365971 1.391902 2.374937 0.000000 4.641678 5.810427 4.056909 1.367814 2.238189 3.401091 2.506123 3.256149 3.820583 3.358386 0.000000 5.742911 7.135410 3.152578 1.352347 1.306805 3.283118 2.499458 3.781576 4.893621 3.693407 2.184644 0.000000 4.835758 6.912656 1.410209 4.320699 5.530780 2.367362 3.655632 3.035324 4.143232 3.314461 5.351427 4.491649 0.000000 2.673274 2.688917 4.828245 4.737330 6.091348 3.828388 4.514475 2.432966 1.386227 2.769038 4.410182 5.742874 5.173306 0.000000 4.495120 2.698780 4.172191 4.263098 4.847611 3.807958 4.563050 2.426800 2.759857 1.383565 4.006754 4.741732 4.521481 2.410279 0.000000 3.961559 1.728370 5.001644 4.911307 5.793077 4.303825 5.021225 2.790851 2.380461 2.384853 4.478270 5.661687 5.311451 1.383699 1.384670 0.000000 5.937441 6.231313 4.708278 2.175663 1.366107 4.391762 3.580389 4.212847 4.925520 3.900437 1.363196 2.127257 5.982347 5.340556 4.394741 5.089643 0.000000 5.164969 8.076459 2.442917 5.242280 6.666762 3.122639 4.270446 4.075500 4.946669 4.660834 6.382510 5.497171 1.495815 6.092666 5.854907 6.467080 7.138951 0.000000 5.304808 8.916079 2.882256 5.242007 6.809122 3.355437 4.112608 4.620863 5.422838 5.414844 6.479154 5.541507 2.522582 6.705181 6.694300 7.242128 7.305460 1.326331 0.000000 2.659865 6.505679 2.061736 3.380628 5.375468 1.096993 2.119808 2.146417 2.706935 3.365774 4.273572 4.259326 2.557840 4.072422 4.538903 4.804707 5.375701 2.792129 2.846731 0.000000 4.307853 7.756970 2.560705 2.076052 3.949043 2.153035 1.090568 3.444080 4.272330 4.272853 3.304114 2.720513 3.799507 5.549033 5.545340 6.071380 4.206391 4.131421 3.679031 2.472249 0.000000 2.976293 6.647036 3.304626 2.063791 4.243552 2.153636 1.088774 2.802387 3.119567 3.862695 2.643131 3.325459 4.460593 4.307762 4.876951 5.045963 3.919216 4.938057 4.691641 2.381536 1.750857 0.000000 4.857700 4.823793 2.462432 3.134517 3.618375 2.716172 3.472184 2.142424 3.361503 1.081780 3.503453 3.208864 3.013132 3.850714 2.125105 3.359327 3.764407 4.473849 5.249427 3.682184 4.201625 4.215411 0.000000 4.056689 5.394376 4.567478 2.146770 3.297082 3.620375 2.807953 3.250283 3.401598 3.571101 1.077595 3.212371 5.775934 3.869216 4.018070 4.143467 2.233190 6.731823 6.818740 4.318035 3.716199 2.533132 4.009274 0.000000 6.204023 7.880772 2.897827 2.132397 2.127718 3.412962 2.802828 4.210065 5.440024 4.164618 3.215257 1.079009 4.145429 6.404995 5.343179 6.346368 3.179028 5.020558 4.992953 4.298669 2.662841 3.777957 3.510801 4.195595 0.000000 5.854992 7.306759 2.019082 4.793926 5.595738 3.247424 4.387481 3.785533 4.988412 3.694987 5.817210 4.666403 1.094205 5.888054 4.819062 5.798501 6.224815 2.123777 3.164054 3.607274 4.473769 5.301929 3.111956 6.376885 4.191569 0.000000 4.430493 6.088191 2.081078 4.676581 5.928998 2.553876 4.036340 2.676894 3.591048 2.896793 5.496526 5.012081 1.097960 4.451898 3.899441 4.562278 6.184106 2.124202 3.275691 2.680932 4.419962 4.687977 2.857129 5.774602 4.863512 1.745584 0.000000 2.801058 2.841280 5.785783 5.594681 7.011864 4.692438 5.294382 3.408537 2.148126 3.850133 5.175201 6.683287 6.087077 1.081113 3.392715 2.149821 6.153999 6.873308 7.426800 4.769732 6.307823 4.907982 4.931825 4.469805 7.375414 6.856486 5.331111 0.000000 5.576215 2.855896 4.794034 4.867933 4.993663 4.663884 5.368121 3.401495 3.840962 2.141689 4.552164 5.096890 5.082583 3.391987 1.081133 2.149784 4.632693 6.497910 7.411713 5.469513 6.302460 5.778424 2.444389 4.695641 5.674125 5.164284 4.498420 4.289638 0.000000 6.633954 6.243908 5.713156 3.230513 2.143060 5.368282 4.601364 4.999917 5.565336 4.550627 2.197252 3.155274 6.936797 5.750497 4.757126 5.363602 1.079221 8.146896 8.361956 6.344655 5.259967 4.829449 4.472564 2.747394 4.169369 7.139002 7.057509 6.485344 4.842762 0.000000 5.710731 8.388309 3.391972 6.247699 7.624838 4.029002 5.285023 4.759701 5.504330 5.264800 7.330415 6.499643 2.175418 6.531994 6.324068 6.878450 8.079480 1.086102 2.087416 3.624018 5.200341 5.897688 5.117503 7.635074 6.027561 2.557958 2.432785 7.253662 6.921123 9.057913 0.000000 5.929788 9.805412 3.962959 6.235440 7.839243 4.346594 5.040527 5.583727 6.257822 6.436411 7.470549 6.556985 3.495916 7.535692 7.682744 8.154501 8.333685 2.096805 1.082307 3.691665 4.529256 5.507330 6.309308 7.761244 5.976266 4.067547 4.148355 8.176944 8.419509 9.395265 2.413814 0.000000 5.136515 8.902028 2.626003 4.491186 6.089628 2.986417 3.365024 4.430974 5.285394 5.272709 5.776613 4.790376 2.823895 6.628695 6.614156 7.185369 6.598950 2.120736 1.083020 2.608406 2.745219 3.962934 5.083416 6.158193 4.239587 3.482306 3.677287 7.370855 7.349492 7.672174 3.073056 1.839053 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3608929 0.2442123 0.1907055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.409407 0.000000 4.479910 6.739152 0.000000 4.539534 6.531364 2.948688 0.000000 6.572106 7.118727 4.269803 2.221205 0.000000 3.125458 6.081002 1.424568 2.499572 4.372487 0.000000 3.588066 6.758350 2.380931 1.457725 3.625566 1.536887 0.000000 2.754515 4.560497 2.438860 2.951075 4.533906 1.521951 2.531566 0.000000 1.769324 4.008600 3.726330 3.845716 5.535431 2.561888 3.321312 1.396948 0.000000 4.032879 4.018003 2.805231 3.271953 4.158542 2.530593 3.403247 1.398093 2.385244 0.000000 4.685085 5.895323 4.080358 1.380663 2.255532 3.429309 2.530584 3.308082 3.863846 3.433939 0.000000 5.793970 7.204043 3.146859 1.362689 1.320032 3.300386 2.521846 3.817681 4.929171 3.740410 2.203759 0.000000 4.928767 7.018377 1.429408 4.358543 5.566759 2.401357 3.678035 3.092582 4.216877 3.359649 5.414203 4.510976 0.000000 2.703375 2.720482 4.864312 4.783225 6.135918 3.850081 4.549430 2.445095 1.391995 2.783939 4.463265 5.785511 5.255819 0.000000 4.541787 2.731315 4.183327 4.322064 4.902031 3.823479 4.605531 2.438414 2.773152 1.389835 4.085000 4.789975 4.580188 2.425622 0.000000 3.996920 1.762925 5.021600 4.959352 5.837470 4.318251 5.056207 2.797581 2.385398 2.390983 4.540044 5.702555 5.382393 1.389181 1.390049 0.000000 5.984218 6.305866 4.725636 2.193420 1.381054 4.420477 3.611550 4.260031 4.964482 3.970249 1.369897 2.149089 6.040798 5.387191 4.465992 5.143841 0.000000 5.332028 8.250907 2.459440 5.251813 6.658093 3.178869 4.277946 4.174593 5.087817 4.735322 6.429091 5.468192 1.502660 6.248271 5.956111 6.600020 7.169504 0.000000 5.446746 9.050288 2.873099 5.185319 6.733774 3.376887 4.065660 4.680079 5.527988 5.449069 6.455707 5.448249 2.523595 6.822659 6.754112 7.333426 7.264665 1.330677 0.000000 2.724670 6.562951 2.068272 3.402178 5.401605 1.094137 2.129223 2.154189 2.738915 3.366481 4.311074 4.273969 2.557153 4.107726 4.552704 4.826106 5.410508 2.843842 2.890865 0.000000 4.343754 7.818050 2.548649 2.084795 3.977111 2.148598 1.090515 3.459249 4.295996 4.293095 3.328350 2.733720 3.779349 5.580754 5.573908 6.098203 4.237273 4.074796 3.568540 2.467892 0.000000 3.000710 6.715037 3.323921 2.073032 4.272886 2.162836 1.089489 2.827686 3.145933 3.899504 2.658992 3.346000 4.491623 4.342844 4.920667 5.082259 3.943304 4.971522 4.675688 2.407769 1.767533 0.000000 4.891258 4.872106 2.431466 3.182190 3.677737 2.703307 3.492679 2.138265 3.366079 1.082546 3.574836 3.251007 3.022154 3.866475 2.141013 3.373177 3.840765 4.490319 5.227729 3.655196 4.200649 4.235757 0.000000 4.088478 5.489662 4.588600 2.152322 3.316189 3.639755 2.819864 3.296789 3.443062 3.643771 1.077742 3.228327 5.838575 3.926722 4.101762 4.214068 2.243491 6.793634 6.812006 4.352811 3.732188 2.537536 4.073303 0.000000 6.245426 7.930248 2.871038 2.137788 2.144107 3.415650 2.816152 4.226668 5.460145 4.184928 3.232352 1.078758 4.130251 6.430676 5.366160 6.366274 3.202297 4.943807 4.861045 4.293908 2.668040 3.792986 3.521546 4.207587 0.000000 5.925439 7.353664 2.027138 4.818876 5.612067 3.267500 4.408067 3.804421 5.022566 3.690778 5.856375 4.675189 1.095298 5.923200 4.821125 5.815040 6.258179 2.135496 3.187567 3.604435 4.467462 5.327047 3.078751 6.413365 4.177753 0.000000 4.476939 6.225023 2.086382 4.725351 6.003204 2.551591 4.039958 2.726061 3.647915 2.971545 5.579346 5.057956 1.098294 4.535756 3.997971 4.658788 6.276959 2.140528 3.267342 2.616460 4.378099 4.691934 2.910080 5.851067 4.871885 1.757645 0.000000 2.825297 2.865834 5.826999 5.636718 7.052446 4.716973 5.328325 3.422079 2.156168 3.865604 5.220381 6.723726 6.174620 1.081674 3.407760 2.156839 6.193208 7.045404 7.564866 4.813816 6.342545 4.942637 4.948138 4.519326 7.401174 6.898084 5.412586 0.000000 5.624072 2.877445 4.804273 4.932957 5.056754 4.682879 5.415814 3.416892 3.855530 2.152968 4.636917 5.152368 5.139413 3.405857 1.082392 2.154421 4.714791 6.588813 7.461935 5.482942 6.335283 5.826187 2.473601 4.784696 5.703867 5.163232 4.606987 4.302226 0.000000 6.680044 6.322019 5.730634 3.249229 2.155030 5.397356 4.633383 5.047535 5.605086 4.622353 2.205580 3.176393 6.999462 5.799325 4.834239 5.423591 1.079508 8.184849 8.326407 6.381607 5.292701 4.855466 4.553646 2.763911 4.193004 7.172309 7.161174 6.526061 4.933598 0.000000 5.927424 8.632197 3.416770 6.279221 7.632196 4.104777 5.310991 4.896903 5.698144 5.377458 7.408876 6.483219 2.185480 6.751580 6.475302 7.074048 8.137936 1.088842 2.100457 3.692378 5.151425 5.954759 5.162280 7.736413 5.952203 2.557406 2.480162 7.496572 7.059064 9.127811 0.000000 6.109726 9.986407 3.957631 6.166555 7.742155 4.377281 4.986286 5.665683 6.398927 6.491826 7.440316 6.441918 3.505836 7.696865 7.772226 8.285927 8.280063 2.107950 1.084811 3.752602 4.399961 5.488459 6.299973 7.755340 5.816150 4.097142 4.159615 8.366827 8.496684 9.348239 2.439767 0.000000 5.193642 8.932282 2.569771 4.366487 5.959616 2.940136 3.254458 4.406518 5.297199 5.227516 5.675194 4.645799 2.795060 6.645737 6.585455 7.177503 6.487059 2.112870 1.085199 2.598602 2.590762 3.883877 4.995895 6.066685 4.078016 3.487273 3.620321 7.405299 7.315311 7.562285 3.076983 1.851544 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3590193 0.2362235 0.1872197 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= 534 534 534 534 534 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1670.2749488325 33 33 33 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 -0.0397705204 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1674.7126555112 33 33 33 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 -0.0403091352 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1673.5164485049 33 33 33 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 -0.0401717215 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1673.7164372262 33 33 33 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 -0.0401792818 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1674.0668392049 33 33 33 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 -0.0402026304 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1674.0014966240 33 33 33 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 -0.0401950944 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1673.9621913729 33 33 33 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 -0.0401932437 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1673.9506555651 33 33 33 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 -0.0401934264 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 518 RedAO= T EigKep= 1.02D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 7.32D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1646.84568454983 -1647.03510821861 -0.189423668778 -1647.28091777928 -0.245809560673 -1647.29403790488 -0.013120125600 -1647.30242739825 -0.008389493365 -1647.30279693569 -0.000369537444 -1647.30283279074 -0.000035855046 -1647.30283524629 -0.000002455552 -1647.30283559138 -0.000000345085 -1647.30283561705 -0.000000025678 -1647.30283562021 -0.000000003154 -1647.30283562042 -0.000000000211 -1647.30283562040 0.000000000023 -1647.30283562048 -0.000000000082 -1647.30283562051 -0.000000000036 -1647.30283562 15 1.642489702849e+03 -7.255228170474e+03 2.276706537450e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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. -5.18837375e-01 -2.09154283e+00 5.04940256e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 8 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 -0.002363219 0.004088614 -0.014232476 0.011651928 -0.010018510 0.001804681 -0.008394066 -0.000823288 0.007984509 -0.000873879 0.003197076 -0.003567816 -0.004935602 -0.005655594 0.013925487 0.001404978 -0.002679663 -0.010578709 -0.002937824 0.004844137 -0.007569089 0.000254086 0.001338856 0.000771962 0.001467392 -0.002037789 0.005777422 -0.001316286 0.001160567 0.004642855 0.004405087 -0.008084024 -0.007361244 -0.006260618 0.015369122 0.003784543 0.007269722 0.006828926 0.003661385 0.002896646 -0.001627136 -0.003999118 0.000235460 -0.000920325 0.005099685 -0.005910529 0.004879491 -0.001004650 0.003154592 -0.013498311 -0.000035092 0.001864802 0.002232394 0.000983646 -0.003594586 0.001659452 -0.002813416 -0.000237163 0.000140389 0.002026130 0.000233902 0.001200003 0.001633795 0.001021158 -0.001182386 -0.000447767 -0.001472058 0.001216051 -0.000498941 0.000260710 0.000742362 -0.000223541 0.000667948 0.000633069 -0.000705094 -0.001007437 -0.000312248 0.001273743 0.000204557 -0.001767810 -0.000786505 0.000363221 -0.000238150 -0.000502777 0.000600935 -0.000773934 0.000742863 0.000133837 -0.000442904 0.000106925 0.001503493 0.001277681 0.000320623 -0.000208934 0.001876538 -0.000814282 -0.000082254 -0.002622657 0.000600262 0.015369122 0.004574686 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1647.30595232247 -1647.30595338849 -0.000001066022 -1647.30595339653 -0.000000008045 -1647.30595340323 -0.000000006694 -1647.30595340376 -0.000000000534 -1647.30595340384 -0.000000000078 -1647.30595340376 0.000000000077 -1647.30595340 7 1.641966868532e+03 -7.225184656497e+03 2.262004437328e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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) PT53030.900S Thu Nov 25 23:48:01 2021 -5.50735728e-01 -2.15057020e+00 4.79014576e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1647.3059534 9.306E-9 8.005E-6 -6.9259989,6.9881491,-0.0621502,-3.8379725,11.7229815,6.3357095 C01 [X(C14H14Cl2N2O1)] 0.7820497 1.6806793 -1.3120337 0.000002458 -0.000003363 0.000002015 -0.000004784 0.000002758 0.000001451 -0.000011839 0.000009566 -0.000016472 -0.000003003 -0.000014529 -0.000005452 0.000009810 -0.000002030 0.000002217 0.000012887 0.000006051 0.000010397 -0.000014795 0.000008254 -0.000014697 0.000006298 -0.000008490 0.000006658 0.000008123 -0.000004044 -0.000003458 0.000002151 -0.000004214 -0.000006081 -0.000000024 0.000001327 0.000032527 -0.000003897 -0.000001649 0.000000464 0.000012221 -0.000022494 0.000016614 -0.000008647 0.000005589 0.000007887 -0.000001994 0.000000845 0.000000992 -0.000005353 0.000004264 0.000001285 -0.000006741 0.000013162 -0.000025980 0.000007938 0.000019485 -0.000005179 -0.000008953 0.000002363 -0.000005618 -0.000005180 -0.000001091 0.000001395 0.000007499 -0.000003302 0.000006573 0.000008104 -0.000002279 0.000004161 -0.000004323 0.000003761 -0.000001281 -0.000000329 0.000001163 -0.000001099 0.000000633 0.000001747 -0.000005592 -0.000000353 0.000001123 -0.000002419 -0.000006719 0.000005289 -0.000002810 0.000003528 -0.000001441 0.000003404 -0.000000088 -0.000001046 -0.000000580 -0.000003049 -0.000000094 -0.000000887 -0.000002012 -0.000007961 -0.000000371 0.000003009 -0.000004113 -0.000000617 0.000007425 -0.000004610 0.000000552 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization imazalil CONF8 octanol EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imazalil CONF8 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imazalil/octanol/CONF8/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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7693 1.7629 1.4246 1.4294 1.4577 1.3807 1.3627 1.32 1.3811 1.5369 1.522 1.0941 1.0905 1.0895 1.3969 1.3981 1.392 1.3898 1.0825 1.3699 1.0777 1.0788 1.5027 1.0953 1.0983 1.3892 1.0817 1.39 1.0824 1.0795 1.3307 1.0888 1.0848 1.0852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.578 126.1175 126.7638 106.8926 105.409 106.9614 111.6857 109.7073 111.7098 106.8424 109.78 113.1406 108.9446 108.0752 108.5293 109.6995 108.3471 122.6724 120.0789 117.1634 120.4524 117.0499 122.496 122.0029 118.5269 119.47 105.7729 121.721 132.506 111.7712 121.8053 126.4235 114.0055 106.063 110.5769 109.5717 109.7916 106.5018 118.1172 120.7876 121.0951 118.656 120.6112 120.7314 118.8486 119.5877 121.5637 110.1509 121.8062 128.0426 125.8095 114.0342 120.1541 121.2083 121.6591 117.1322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 33 -159.8932 77.5954 -44.3616 83.6821 -155.6652 -40.5889 -94.555 144.6424 27.1196 79.2551 -41.5476 -159.0704 175.3674 -4.5408 0.5468 -179.3614 -175.3827 4.6095 -0.6055 179.3866 0.3957 -179.596 -0.0328 -179.8429 -68.5466 52.4913 170.6959 53.9497 174.9875 -66.8078 174.0225 -64.9397 53.265 -158.5022 24.9536 81.7462 -94.7981 -36.587 146.8687 2.5596 -176.9566 179.1987 -0.3175 177.0026 -2.8 0.2719 -179.5306 -179.2751 0.6738 0.2566 -179.7945 -0.1699 -179.7495 179.6308 0.0512 -0.3252 179.4699 179.5689 -0.636 4.3223 -176.2148 -114.3499 65.1129 129.0137 -51.5235 179.8817 -0.1426 -0.0671 179.9086 -179.9229 0.1016 -0.3438 179.6807 179.4813 -0.2897 0.0487 -179.7224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00254 0.00290 0.00347 0.00498 0.00706 0.01069 0.01163 0.01389 0.01649 0.01716 0.01765 0.01968 0.02016 0.02063 0.02288 0.02484 0.02497 0.02701 0.02936 0.03104 0.03258 0.04108 0.04286 0.05048 0.05155 0.05238 0.05861 0.06209 0.06827 0.07158 0.07200 0.08417 0.10057 0.10139 0.10221 0.10597 0.11170 0.11306 0.11646 0.11751 0.12074 0.12260 0.13065 0.14254 0.14956 0.15406 0.16991 0.17355 0.18151 0.18852 0.19263 0.19860 0.20705 0.22508 0.23058 0.23913 0.24441 0.24506 0.24831 0.25234 0.25283 0.29049 0.29821 0.31508 0.32071 0.32737 0.32935 0.33668 0.33983 0.34134 0.34683 0.34762 0.35466 0.35646 0.36186 0.36366 0.36409 0.36751 0.36910 0.37060 0.37301 0.38287 0.40253 0.40642 0.42278 0.43699 0.43752 0.45869 0.46458 0.47904 0.50638 0.56477 0.62171 Angle between quadratic step and forces= 71.94 degrees. 1 2 0.00044736 0.00000010 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.34354 3.33145 2.69204 2.70119 2.75470 2.60908 2.57511 2.49450 2.60981 2.90430 2.87607 2.06762 2.06077 2.05884 2.63985 2.64201 2.63049 2.62641 2.04571 2.58873 2.03664 2.03856 2.83962 2.06981 2.07547 2.62517 2.04407 2.62681 2.04543 2.03997 2.51461 2.05761 2.05000 2.05073 1.99976 2.20117 2.21245 1.86563 1.83973 1.86683 1.94928 1.91475 1.94970 1.86475 1.91602 1.97468 1.90144 1.88627 1.89419 1.91462 1.89101 2.14104 2.09577 2.04489 2.10229 2.04291 2.13796 2.12935 2.06868 2.08514 1.84608 2.12443 2.31267 1.95077 2.12590 2.20651 1.98977 1.85115 1.92993 1.91239 1.91623 1.85881 2.06153 2.10814 2.11351 2.07094 2.10506 2.10716 2.07430 2.08720 2.12169 1.92250 2.12592 2.23476 2.19579 1.99027 2.09709 2.11548 2.12335 2.04434 -2.79066 1.35430 -0.77426 1.46053 -2.71687 -0.70841 -1.65030 2.52449 0.47333 1.38326 -0.72514 -2.77630 3.06074 -0.07925 0.00954 -3.13045 -3.06101 0.08045 -0.01057 3.13089 0.00691 -3.13454 -0.00057 -3.13885 -1.19636 0.91615 2.97921 0.94160 3.05411 -1.16602 3.03727 -1.13341 0.92965 -2.76638 0.43552 1.42674 -1.65454 -0.63856 2.56334 0.04467 -3.08847 3.12761 -0.00554 3.08928 -0.04887 0.00475 -3.13340 -3.12894 0.01176 0.00448 -3.13801 -0.00297 -3.13722 3.13515 0.00089 -0.00568 3.13234 3.13407 -0.01110 0.07544 -3.07553 -1.99578 1.13643 2.25171 -0.89925 3.13953 -0.00249 -0.00117 3.14000 -3.14025 0.00177 -0.00600 3.13602 3.13254 -0.00506 0.00085 -3.13675 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -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 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -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 0.00001 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 -0.00001 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0.00001 -0.00004 -0.00000 -0.00004 0.00004 0.00002 -0.00002 0.00000 -0.00000 -0.00003 0.00004 -0.00007 0.00004 0.00004 0.00003 -0.00007 0.00004 0.00001 0.00002 -0.00003 -0.00003 0.00004 -0.00001 -0.00002 -0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00011 0.00002 0.00008 0.00004 -0.00009 0.00005 -0.00063 -0.00061 -0.00069 0.00019 0.00021 0.00030 -0.00020 -0.00018 -0.00029 -0.00022 -0.00020 -0.00031 0.00007 -0.00005 0.00008 -0.00004 -0.00000 -0.00003 -0.00002 -0.00005 -0.00005 -0.00002 0.00011 0.00005 -0.00006 -0.00009 0.00001 -0.00001 -0.00004 0.00006 -0.00001 -0.00004 0.00006 0.00042 0.00041 0.00042 0.00041 0.00047 0.00046 -0.00010 -0.00006 -0.00009 -0.00005 0.00003 0.00001 0.00003 -0.00000 0.00008 0.00009 0.00004 0.00005 0.00001 0.00000 0.00004 0.00003 -0.00012 -0.00006 0.00002 0.00008 -0.00013 -0.00007 -0.00015 -0.00009 -0.00018 -0.00012 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00007 0.00001 0.00000 -0.00006 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00003 -0.00002 0.00001 -0.00005 0.00000 -0.00000 0.00006 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00007 -0.00002 -0.00003 -0.00004 0.00003 0.00001 -0.00002 -0.00003 -0.00001 -0.00005 0.00011 0.00001 -0.00004 0.00003 0.00002 0.00001 -0.00004 -0.00000 -0.00004 0.00004 0.00002 -0.00002 0.00000 -0.00000 -0.00003 0.00004 -0.00007 0.00004 0.00004 0.00003 -0.00007 0.00004 0.00001 0.00002 -0.00003 -0.00003 0.00004 -0.00001 -0.00002 -0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00011 0.00002 0.00008 0.00004 -0.00009 0.00005 -0.00063 -0.00061 -0.00069 0.00019 0.00021 0.00030 -0.00020 -0.00018 -0.00029 -0.00022 -0.00020 -0.00031 0.00007 -0.00005 0.00008 -0.00004 -0.00000 -0.00003 -0.00002 -0.00005 -0.00005 -0.00002 0.00011 0.00005 -0.00006 -0.00009 0.00001 -0.00001 -0.00004 0.00006 -0.00001 -0.00004 0.00006 0.00042 0.00041 0.00042 0.00041 0.00047 0.00046 -0.00010 -0.00006 -0.00009 -0.00005 0.00003 0.00001 0.00003 -0.00000 0.00008 0.00009 0.00004 0.00005 0.00001 0.00000 0.00004 0.00003 -0.00012 -0.00006 0.00002 0.00008 -0.00013 -0.00007 -0.00015 -0.00009 -0.00018 -0.00012 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00007 0.00001 0.00000 -0.00006 3.34352 3.33143 2.69202 2.70119 2.75472 2.60905 2.57511 2.49450 2.60981 2.90432 2.87606 2.06761 2.06075 2.05883 2.63985 2.64199 2.63046 2.62639 2.04572 2.58868 2.03664 2.03855 2.83967 2.06980 2.07544 2.62516 2.04407 2.62680 2.04542 2.03998 2.51462 2.05759 2.04998 2.05072 1.99977 2.20119 2.21243 1.86562 1.83972 1.86681 1.94935 1.91474 1.94967 1.86471 1.91606 1.97469 1.90142 1.88624 1.89418 1.91456 1.89113 2.14105 2.09573 2.04492 2.10232 2.04292 2.13792 2.12935 2.06864 2.08519 1.84610 2.12441 2.31267 1.95077 2.12587 2.20654 1.98970 1.85119 1.92997 1.91242 1.91616 1.85885 2.06154 2.10816 2.11348 2.07091 2.10510 2.10715 2.07428 2.08719 2.12171 1.92250 2.12591 2.23477 2.19568 1.99030 2.09717 2.11552 2.12326 2.04439 -2.79129 1.35368 -0.77495 1.46072 -2.71666 -0.70811 -1.65050 2.52431 0.47304 1.38304 -0.72534 -2.77661 3.06080 -0.07930 0.00963 -3.13048 -3.06101 0.08042 -0.01059 3.13084 0.00685 -3.13456 -0.00047 -3.13880 -1.19642 0.91605 2.97921 0.94159 3.05407 -1.16596 3.03725 -1.13345 0.92971 -2.76596 0.43593 1.42716 -1.65412 -0.63810 2.56380 0.04458 -3.08853 3.12752 -0.00559 3.08931 -0.04886 0.00477 -3.13340 -3.12886 0.01185 0.00452 -3.13796 -0.00296 -3.13722 3.13519 0.00092 -0.00579 3.13228 3.13409 -0.01102 0.07531 -3.07559 -1.99593 1.13635 2.25153 -0.89937 3.13951 -0.00249 -0.00119 3.13999 -3.14026 0.00175 -0.00600 3.13601 3.13261 -0.00505 0.00085 -3.13680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001659 0.000447 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.677632e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1.7693 1.7629 1.4246 1.4294 1.4577 1.3807 1.3627 1.32 1.3811 1.5369 1.522 1.0941 1.0905 1.0895 1.3969 1.3981 1.392 1.3898 1.0825 1.3699 1.0777 1.0788 1.5027 1.0953 1.0983 1.3892 1.0817 1.39 1.0824 1.0795 1.3307 1.0888 1.0848 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 7 11 12 3 3 3 7 7 8 4 4 4 6 6 21 6 6 9 1 1 8 8 8 15 4 4 17 4 4 5 3 3 3 18 18 26 9 9 16 10 10 16 2 2 14 5 5 11 13 13 19 18 18 32 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 11 12 12 17 7 8 20 8 20 20 6 21 22 21 22 22 9 10 10 8 14 14 15 23 23 17 24 24 5 25 25 18 26 27 26 27 27 16 28 28 16 29 29 14 15 15 11 30 30 19 31 31 32 33 33 114.578 126.1175 126.7638 106.8926 105.409 106.9614 111.6857 109.7073 111.7098 106.8424 109.78 113.1406 108.9446 108.0752 108.5293 109.6995 108.3471 122.6724 120.0789 117.1634 120.4524 117.0499 122.496 122.0029 118.5269 119.47 105.7729 121.721 132.506 111.7712 121.8053 126.4235 114.0055 106.063 110.5769 109.5717 109.7916 106.5018 118.1172 120.7876 121.0951 118.656 120.6112 120.7314 118.8486 119.5877 121.5637 110.1509 121.8062 128.0426 125.8095 114.0342 120.1541 121.2083 121.6591 117.1322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 6 11 11 11 12 12 12 7 7 12 12 7 7 11 11 17 17 12 12 3 3 3 8 8 8 20 20 20 3 3 7 7 20 20 6 6 10 10 6 6 9 9 1 1 8 8 8 8 23 23 4 4 24 24 3 3 26 26 27 27 9 9 28 28 10 10 29 29 13 13 31 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 6 6 6 13 13 13 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 7 8 20 18 26 27 6 21 22 6 21 22 17 24 17 24 5 25 5 25 4 25 11 30 4 21 22 4 21 22 4 21 22 9 10 9 10 9 10 1 14 1 14 15 23 15 23 16 28 16 28 16 29 16 29 5 30 5 30 19 31 19 31 19 31 2 15 2 15 2 14 2 14 32 33 32 -159.8932 77.5954 -44.3616 83.6821 -155.6652 -40.5889 -94.555 144.6424 27.1196 79.2551 -41.5476 -159.0704 175.3674 -4.5408 0.5468 -179.3614 -175.3827 4.6095 -0.6055 179.3866 0.3957 -179.596 -0.0328 -179.8429 -68.5466 52.4913 170.6959 53.9497 174.9875 -66.8078 174.0225 -64.9397 53.265 -158.5022 24.9536 81.7462 -94.7981 -36.587 146.8687 2.5596 -176.9566 179.1987 -0.3175 177.0026 -2.8 0.2719 -179.5306 -179.2751 0.6738 0.2566 -179.7945 -0.1699 -179.7495 179.6308 0.0512 -0.3252 179.4699 179.5689 -0.636 4.3223 -176.2148 -114.3499 65.1129 129.0137 -51.5235 179.8817 -0.1426 -0.0671 179.9086 -179.9229 0.1016 -0.3438 179.6807 179.4813 -0.2897 0.0487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 537 A 518 A 518 830 537 77 77 1673.9506555651 33 33 33 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 -0.0401934264 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.409407 0.000000 4.479910 6.739152 0.000000 4.539534 6.531364 2.948688 0.000000 6.572106 7.118727 4.269803 2.221205 0.000000 3.125458 6.081002 1.424568 2.499572 4.372487 0.000000 3.588066 6.758350 2.380931 1.457725 3.625566 1.536887 0.000000 2.754515 4.560497 2.438860 2.951075 4.533906 1.521951 2.531566 0.000000 1.769324 4.008600 3.726330 3.845716 5.535431 2.561888 3.321312 1.396948 0.000000 4.032879 4.018003 2.805231 3.271953 4.158542 2.530593 3.403247 1.398093 2.385244 0.000000 4.685085 5.895323 4.080358 1.380663 2.255532 3.429309 2.530584 3.308082 3.863846 3.433939 0.000000 5.793970 7.204043 3.146859 1.362689 1.320032 3.300386 2.521846 3.817681 4.929171 3.740410 2.203759 0.000000 4.928767 7.018377 1.429408 4.358543 5.566759 2.401357 3.678035 3.092582 4.216877 3.359649 5.414203 4.510976 0.000000 2.703375 2.720482 4.864312 4.783225 6.135918 3.850081 4.549430 2.445095 1.391995 2.783939 4.463265 5.785511 5.255819 0.000000 4.541787 2.731315 4.183327 4.322064 4.902031 3.823479 4.605531 2.438414 2.773152 1.389835 4.085000 4.789975 4.580188 2.425622 0.000000 3.996920 1.762925 5.021600 4.959352 5.837470 4.318251 5.056207 2.797581 2.385398 2.390983 4.540044 5.702555 5.382393 1.389181 1.390049 0.000000 5.984218 6.305866 4.725636 2.193420 1.381054 4.420477 3.611550 4.260031 4.964482 3.970249 1.369897 2.149089 6.040798 5.387191 4.465992 5.143841 0.000000 5.332028 8.250907 2.459440 5.251813 6.658093 3.178869 4.277946 4.174593 5.087817 4.735322 6.429091 5.468192 1.502660 6.248271 5.956111 6.600020 7.169504 0.000000 5.446746 9.050288 2.873099 5.185319 6.733774 3.376887 4.065660 4.680079 5.527988 5.449069 6.455707 5.448249 2.523595 6.822659 6.754112 7.333426 7.264665 1.330677 0.000000 2.724670 6.562951 2.068272 3.402178 5.401605 1.094137 2.129223 2.154189 2.738915 3.366481 4.311074 4.273969 2.557153 4.107726 4.552704 4.826106 5.410508 2.843842 2.890865 0.000000 4.343754 7.818050 2.548649 2.084795 3.977111 2.148598 1.090515 3.459249 4.295996 4.293095 3.328350 2.733720 3.779349 5.580754 5.573908 6.098203 4.237273 4.074796 3.568540 2.467892 0.000000 3.000710 6.715037 3.323921 2.073032 4.272886 2.162836 1.089489 2.827686 3.145933 3.899504 2.658992 3.346000 4.491623 4.342844 4.920667 5.082259 3.943304 4.971522 4.675688 2.407769 1.767533 0.000000 4.891258 4.872106 2.431466 3.182190 3.677737 2.703307 3.492679 2.138265 3.366079 1.082546 3.574836 3.251007 3.022154 3.866475 2.141013 3.373177 3.840765 4.490319 5.227729 3.655196 4.200649 4.235757 0.000000 4.088478 5.489662 4.588600 2.152322 3.316189 3.639755 2.819864 3.296789 3.443062 3.643771 1.077742 3.228327 5.838575 3.926722 4.101762 4.214068 2.243491 6.793634 6.812006 4.352811 3.732188 2.537536 4.073303 0.000000 6.245426 7.930248 2.871038 2.137788 2.144107 3.415650 2.816152 4.226668 5.460145 4.184928 3.232352 1.078758 4.130251 6.430676 5.366160 6.366274 3.202297 4.943807 4.861045 4.293908 2.668040 3.792986 3.521546 4.207587 0.000000 5.925439 7.353664 2.027138 4.818876 5.612067 3.267500 4.408067 3.804421 5.022566 3.690778 5.856375 4.675189 1.095298 5.923200 4.821125 5.815040 6.258179 2.135496 3.187567 3.604435 4.467462 5.327047 3.078751 6.413365 4.177753 0.000000 4.476939 6.225023 2.086382 4.725351 6.003204 2.551591 4.039958 2.726061 3.647915 2.971545 5.579346 5.057956 1.098294 4.535756 3.997971 4.658788 6.276959 2.140528 3.267342 2.616460 4.378099 4.691934 2.910080 5.851067 4.871885 1.757645 0.000000 2.825297 2.865834 5.826999 5.636718 7.052446 4.716973 5.328325 3.422079 2.156168 3.865604 5.220381 6.723726 6.174620 1.081674 3.407760 2.156839 6.193208 7.045404 7.564866 4.813816 6.342545 4.942637 4.948138 4.519326 7.401174 6.898084 5.412586 0.000000 5.624072 2.877445 4.804273 4.932957 5.056754 4.682879 5.415814 3.416892 3.855530 2.152968 4.636917 5.152368 5.139413 3.405857 1.082392 2.154421 4.714791 6.588813 7.461935 5.482942 6.335283 5.826187 2.473601 4.784696 5.703867 5.163232 4.606987 4.302226 0.000000 6.680044 6.322019 5.730634 3.249229 2.155030 5.397356 4.633383 5.047535 5.605086 4.622353 2.205580 3.176393 6.999462 5.799325 4.834239 5.423591 1.079508 8.184849 8.326407 6.381607 5.292701 4.855466 4.553646 2.763911 4.193004 7.172309 7.161174 6.526061 4.933598 0.000000 5.927424 8.632197 3.416770 6.279221 7.632196 4.104777 5.310991 4.896903 5.698144 5.377458 7.408876 6.483219 2.185480 6.751580 6.475302 7.074048 8.137936 1.088842 2.100457 3.692378 5.151425 5.954759 5.162280 7.736413 5.952203 2.557406 2.480162 7.496572 7.059064 9.127811 0.000000 6.109726 9.986407 3.957631 6.166555 7.742155 4.377281 4.986286 5.665683 6.398927 6.491826 7.440316 6.441918 3.505836 7.696865 7.772226 8.285927 8.280063 2.107950 1.084811 3.752602 4.399961 5.488459 6.299973 7.755340 5.816150 4.097142 4.159615 8.366827 8.496684 9.348239 2.439767 0.000000 5.193642 8.932282 2.569771 4.366487 5.959616 2.940136 3.254458 4.406518 5.297199 5.227516 5.675194 4.645799 2.795060 6.645737 6.585455 7.177503 6.487059 2.112870 1.085199 2.598602 2.590762 3.883877 4.995895 6.066685 4.078016 3.487273 3.620321 7.405299 7.315311 7.562285 3.076983 1.851544 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3590193 0.2362235 0.1872197 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= 518 RedAO= T EigKep= 1.02D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 7.32D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30595340384 -1647.30595340376 0.000000000082 -1647.30595340 2 1.641966867093e+03 -7.225184647190e+03 2.262004429461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10178 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 2.38D+02 5.49D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 3.67D+01 7.75D-01. 99 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 2.91D-01 4.44D-02. 99 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.27D-03 3.44D-03. 99 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 3.65D-06 2.06D-04. 94 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 8.66D-09 1.09D-05. 43 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 1.46D-11 3.42D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 1.93D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 635 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.598 9.735 237.942 -13.457 -36.471 259.246 348.472 8.697 263.343 -14.514 -51.104 306.051 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62625.700S Fri Nov 26 00:31:45 2021 -5.50735743e-01 -2.15057059e+00 4.79014744e-01 3.16597666e+02 9.73485644e+00 2.37941634e+02 -1.34565167e+01 -3.64705648e+01 2.59246284e+02 -11.1044 -0.0022 -0.0020 -0.0017 5.4630 10.6657 25.1889 31.1499 37.2762 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9634 30.8420 37.2415 52.7564 62.2432 82.2242 97.8185 147.5588 149.3724 169.1518 175.6514 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0.1595297 -0.3396607 1.3294587 -0.0555295 -0.0534226 0.030118 -0.0675737 -0.0422575 -0.0573904 0.0141507 -0.0427033 0.0375861 -0.182467 -0.0656776 0.0355938 0.1939828 0.2929853 -0.3499541 -0.0132213 -0.0991455 -0.088923 0.1495124 0.1330279 -0.1991121 0.133914 0.2078407 -0.3178039 -0.3414492 -0.3560535 0.5906845 0.4037493 0.431567 0.0290972 0.1015684 1.0292835 0.1392115 -0.0749931 0.2079012 0.3316602 -0.2822816 0.1854933 -0.1522966 0.1802439 -0.2656164 0.1484154 -0.1407971 0.1446342 -0.3189465 -0.2858414 0.1207926 0.0230578 0.1263248 -0.2175935 -0.0403437 0.0106259 -0.0223639 -0.0394285 0.8860968 -0.7904721 0.1067353 -0.8080958 0.663097 -0.1279268 0.13806 -0.1590904 0.2505386 -0.1472162 -0.078891 -0.1586173 -0.1548969 0.1087643 0.1239873 -0.0803332 -0.017621 0.0990823 0.0832509 0.0205723 0.1956869 -0.0455244 0.069689 -0.1941392 0.2852768 -0.1564373 -0.0848828 -0.2369998 0.1912173 0.0427044 0.131994 -0.0428549 -0.0777818 0.0415447 -0.0419126 -0.3472903 -0.0164058 -0.0185847 0.0670591 -0.0154685 -0.0316715 0.1036441 -0.0143151 0.0165152 -0.0292019 -0.1018492 0.1238563 -0.0075018 0.0036035 -0.0150979 0.078771 0.0580106 0.039289 0.08594 0.1312262 -0.0532934 0.0595631 -0.0278932 -0.0156247 -0.0655521 0.0300072 0.0010104 -0.0493338 0.1182094 0.0391095 0.0528333 0.031074 0.1527261 -0.017555 0.0451743 -0.0222092 0.0333995 0.2038758 0.0491592 0.0887695 0.0319454 0.1183004 0.0162816 0.0928634 -0.0150822 0.0618717 0.1851071 0.0343229 0.0255072 0.0399449 0.0324853 0.0042727 0.0308624 0.000096 0.1190009 0.112266 -0.0525649 0.0191668 0.0423368 -0.0436255 0.0237864 -0.0508658 -0.0536935 -0.1333961 -0.1367572 -0.0105426 0.0042365 0.1015144 -0.0267222 0.0284755 0.0607759 -0.0059383 0.0757263 0.129084 0.0461355 0.0328799 0.0444757 0.1495419 -0.0158849 0.0392518 -0.0160374 0.0748459 0.1355099 0.0456842 -0.0379248 0.0585123 0.1275084 0.053654 -0.0295294 0.046817 0.0293235 0.1954725 0.0362815 0.0320628 0.0396718 -0.0439321 0.0162444 0.040159 0.0478357 0.1214103 0.0052683 -0.0909043 -0.0730592 -0.1019094 -0.0699256 -0.0041753 -0.0622495 0.0312446 0.1436928 0.098701 -0.0022793 -0.0580703 0.036225 -0.0636457 0.1093649 -0.0718481 0.0986615 0.1244439 0.0447714 -0.0958264 -0.0669048 -0.1271161 0.0119393 -0.0085524 -0.0515644 0.0169844 0.1474091 262.8048642|-52.294349|269.2624182|-0.3088789|-20.8254315|281.7183019 0.000002446 -0.000003358 0.000001996 -0.000004774 0.000002747 0.000001457 -0.000011838 0.000009571 -0.000016470 -0.000003006 -0.000014537 -0.000005444 0.000009806 -0.000002038 0.000002233 0.000012906 0.000006013 0.000010340 -0.000014789 0.000008278 -0.000014700 0.000006293 -0.000008512 0.000006677 0.000008148 -0.000004068 -0.000003376 0.000002164 -0.000004204 -0.000006106 -0.000000022 0.000001341 0.000032526 -0.000003894 -0.000001633 0.000000443 0.000012241 -0.000022488 0.000016609 -0.000008666 0.000005599 0.000007906 -0.000002015 0.000000855 0.000000984 -0.000005384 0.000004296 0.000001247 -0.000006735 0.000013153 -0.000025994 0.000007960 0.000019475 -0.000005161 -0.000008965 0.000002364 -0.000005625 -0.000005185 -0.000001093 0.000001406 0.000007502 -0.000003308 0.000006574 0.000008103 -0.000002277 0.000004168 -0.000004315 0.000003757 -0.000001290 -0.000000332 0.000001165 -0.000001094 0.000000632 0.000001745 -0.000005590 -0.000000355 0.000001127 -0.000002420 -0.000006726 0.000005289 -0.000002807 0.000003524 -0.000001438 0.000003413 -0.000000087 -0.000001048 -0.000000581 -0.000003048 -0.000000098 -0.000000884 -0.000002016 -0.000007957 -0.000000368 0.000003004 -0.000004101 -0.000000617 0.000007422 -0.000004618 0.000000547 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/octanol/CONF8/opt-b3 #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 imazalil CONF8 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1673.9506555651 33 33 33 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 -0.0401934264 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.409407 0.000000 4.479910 6.739152 0.000000 4.539534 6.531364 2.948688 0.000000 6.572106 7.118727 4.269803 2.221205 0.000000 3.125458 6.081002 1.424568 2.499572 4.372487 0.000000 3.588066 6.758350 2.380931 1.457725 3.625566 1.536887 0.000000 2.754515 4.560497 2.438860 2.951075 4.533906 1.521951 2.531566 0.000000 1.769324 4.008600 3.726330 3.845716 5.535431 2.561888 3.321312 1.396948 0.000000 4.032879 4.018003 2.805231 3.271953 4.158542 2.530593 3.403247 1.398093 2.385244 0.000000 4.685085 5.895323 4.080358 1.380663 2.255532 3.429309 2.530584 3.308082 3.863846 3.433939 0.000000 5.793970 7.204043 3.146859 1.362689 1.320032 3.300386 2.521846 3.817681 4.929171 3.740410 2.203759 0.000000 4.928767 7.018377 1.429408 4.358543 5.566759 2.401357 3.678035 3.092582 4.216877 3.359649 5.414203 4.510976 0.000000 2.703375 2.720482 4.864312 4.783225 6.135918 3.850081 4.549430 2.445095 1.391995 2.783939 4.463265 5.785511 5.255819 0.000000 4.541787 2.731315 4.183327 4.322064 4.902031 3.823479 4.605531 2.438414 2.773152 1.389835 4.085000 4.789975 4.580188 2.425622 0.000000 3.996920 1.762925 5.021600 4.959352 5.837470 4.318251 5.056207 2.797581 2.385398 2.390983 4.540044 5.702555 5.382393 1.389181 1.390049 0.000000 5.984218 6.305866 4.725636 2.193420 1.381054 4.420477 3.611550 4.260031 4.964482 3.970249 1.369897 2.149089 6.040798 5.387191 4.465992 5.143841 0.000000 5.332028 8.250907 2.459440 5.251813 6.658093 3.178869 4.277946 4.174593 5.087817 4.735322 6.429091 5.468192 1.502660 6.248271 5.956111 6.600020 7.169504 0.000000 5.446746 9.050288 2.873099 5.185319 6.733774 3.376887 4.065660 4.680079 5.527988 5.449069 6.455707 5.448249 2.523595 6.822659 6.754112 7.333426 7.264665 1.330677 0.000000 2.724670 6.562951 2.068272 3.402178 5.401605 1.094137 2.129223 2.154189 2.738915 3.366481 4.311074 4.273969 2.557153 4.107726 4.552704 4.826106 5.410508 2.843842 2.890865 0.000000 4.343754 7.818050 2.548649 2.084795 3.977111 2.148598 1.090515 3.459249 4.295996 4.293095 3.328350 2.733720 3.779349 5.580754 5.573908 6.098203 4.237273 4.074796 3.568540 2.467892 0.000000 3.000710 6.715037 3.323921 2.073032 4.272886 2.162836 1.089489 2.827686 3.145933 3.899504 2.658992 3.346000 4.491623 4.342844 4.920667 5.082259 3.943304 4.971522 4.675688 2.407769 1.767533 0.000000 4.891258 4.872106 2.431466 3.182190 3.677737 2.703307 3.492679 2.138265 3.366079 1.082546 3.574836 3.251007 3.022154 3.866475 2.141013 3.373177 3.840765 4.490319 5.227729 3.655196 4.200649 4.235757 0.000000 4.088478 5.489662 4.588600 2.152322 3.316189 3.639755 2.819864 3.296789 3.443062 3.643771 1.077742 3.228327 5.838575 3.926722 4.101762 4.214068 2.243491 6.793634 6.812006 4.352811 3.732188 2.537536 4.073303 0.000000 6.245426 7.930248 2.871038 2.137788 2.144107 3.415650 2.816152 4.226668 5.460145 4.184928 3.232352 1.078758 4.130251 6.430676 5.366160 6.366274 3.202297 4.943807 4.861045 4.293908 2.668040 3.792986 3.521546 4.207587 0.000000 5.925439 7.353664 2.027138 4.818876 5.612067 3.267500 4.408067 3.804421 5.022566 3.690778 5.856375 4.675189 1.095298 5.923200 4.821125 5.815040 6.258179 2.135496 3.187567 3.604435 4.467462 5.327047 3.078751 6.413365 4.177753 0.000000 4.476939 6.225023 2.086382 4.725351 6.003204 2.551591 4.039958 2.726061 3.647915 2.971545 5.579346 5.057956 1.098294 4.535756 3.997971 4.658788 6.276959 2.140528 3.267342 2.616460 4.378099 4.691934 2.910080 5.851067 4.871885 1.757645 0.000000 2.825297 2.865834 5.826999 5.636718 7.052446 4.716973 5.328325 3.422079 2.156168 3.865604 5.220381 6.723726 6.174620 1.081674 3.407760 2.156839 6.193208 7.045404 7.564866 4.813816 6.342545 4.942637 4.948138 4.519326 7.401174 6.898084 5.412586 0.000000 5.624072 2.877445 4.804273 4.932957 5.056754 4.682879 5.415814 3.416892 3.855530 2.152968 4.636917 5.152368 5.139413 3.405857 1.082392 2.154421 4.714791 6.588813 7.461935 5.482942 6.335283 5.826187 2.473601 4.784696 5.703867 5.163232 4.606987 4.302226 0.000000 6.680044 6.322019 5.730634 3.249229 2.155030 5.397356 4.633383 5.047535 5.605086 4.622353 2.205580 3.176393 6.999462 5.799325 4.834239 5.423591 1.079508 8.184849 8.326407 6.381607 5.292701 4.855466 4.553646 2.763911 4.193004 7.172309 7.161174 6.526061 4.933598 0.000000 5.927424 8.632197 3.416770 6.279221 7.632196 4.104777 5.310991 4.896903 5.698144 5.377458 7.408876 6.483219 2.185480 6.751580 6.475302 7.074048 8.137936 1.088842 2.100457 3.692378 5.151425 5.954759 5.162280 7.736413 5.952203 2.557406 2.480162 7.496572 7.059064 9.127811 0.000000 6.109726 9.986407 3.957631 6.166555 7.742155 4.377281 4.986286 5.665683 6.398927 6.491826 7.440316 6.441918 3.505836 7.696865 7.772226 8.285927 8.280063 2.107950 1.084811 3.752602 4.399961 5.488459 6.299973 7.755340 5.816150 4.097142 4.159615 8.366827 8.496684 9.348239 2.439767 0.000000 5.193642 8.932282 2.569771 4.366487 5.959616 2.940136 3.254458 4.406518 5.297199 5.227516 5.675194 4.645799 2.795060 6.645737 6.585455 7.177503 6.487059 2.112870 1.085199 2.598602 2.590762 3.883877 4.995895 6.066685 4.078016 3.487273 3.620321 7.405299 7.315311 7.562285 3.076983 1.851544 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3590193 0.2362235 0.1872197 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= 518 RedAO= T EigKep= 1.02D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 7.32D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30595340373 -1647.30595340 1 1.641966867967e+03 -7.225184652455e+03 2.262004433852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 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. PT693.900S Fri Nov 26 00:32:17 2021 GINC-DEPAZ06 PAULAPLA 26-Nov-2021 0 Wavefunction imazalil CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3059534 RMSD=3.330e-09 Dipole=0.7820498,1.68068,-1.3120346 Quadrupole=-6.9259997,6.9881499,-0.0621502,-3.8379692,11.7229849,6.3357143 PG=C01 [X(C14H14Cl2N2O1)] 0 0.7541110039 0.3436538311 -2.8942992473 0 3.7766277271 -2.6963412426 0.4048686726 0 -1.0693448735 1.9644294804 0.8630523747 0 -2.4028618413 -0.5885842887 0.23169271 0 -3.0531959394 -1.6107255641 2.0934243498 0 -0.7975300862 1.2418625091 -0.3341982371 0 -2.0829689827 0.4840540086 -0.70215877 0 0.383940693 0.2974641465 -0.1651617573 0 1.1242429008 -0.1853364257 -1.246974729 0 0.7238747426 -0.1792647412 1.1044203491 0 -2.0587866962 -1.9184168327 0.0924495109 0 -2.9897171978 -0.4573593988 1.4545186738 0 -0.1812264931 3.0561572519 1.113220913 0 2.164869791 -1.0970580945 -1.0936480654 0 1.7556545606 -1.0902585062 1.2971964866 0 2.4643581659 -1.5391140923 0.1888176902 0 -2.470779306 -2.5323707826 1.2456803986 0 -0.5566158342 4.3250866052 0.401260608 0 -1.6480915358 4.5098748726 -0.3371391406 0 -0.5977631523 1.9423537261 -1.1506185234 0 -2.9102341097 1.194296885 -0.7223923148 0 -1.9807913628 0.0482143381 -1.6954310287 0 0.1593561267 0.1744477867 1.9577147366 0 -1.5652351328 -2.2864123841 -0.7921484981 0 -3.3446665005 0.4952203138 1.8155198859 0 -0.202875203 3.222547554 2.1955906175 0 0.8512276268 2.7795291638 0.8607052979 0 2.7222976732 -1.4502692312 -1.9506982439 0 1.9971026828 -1.4475871957 2.2899665259 0 -2.3854764216 -3.5752360239 1.5111845197 0 0.1545120781 5.1380101531 0.5392088885 0 -1.8500714955 5.4636680011 -0.8128465377 0 -2.3750513815 3.7182384901 -0.4871348563 Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/octanol/CONF8/opt-b3 #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 imazalil CONF8 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 537 A 518 A 518 830 537 77 77 1673.9506555651 33 33 33 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 -0.0401934264 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.409407 0.000000 4.479910 6.739152 0.000000 4.539534 6.531364 2.948688 0.000000 6.572106 7.118727 4.269803 2.221205 0.000000 3.125458 6.081002 1.424568 2.499572 4.372487 0.000000 3.588066 6.758350 2.380931 1.457725 3.625566 1.536887 0.000000 2.754515 4.560497 2.438860 2.951075 4.533906 1.521951 2.531566 0.000000 1.769324 4.008600 3.726330 3.845716 5.535431 2.561888 3.321312 1.396948 0.000000 4.032879 4.018003 2.805231 3.271953 4.158542 2.530593 3.403247 1.398093 2.385244 0.000000 4.685085 5.895323 4.080358 1.380663 2.255532 3.429309 2.530584 3.308082 3.863846 3.433939 0.000000 5.793970 7.204043 3.146859 1.362689 1.320032 3.300386 2.521846 3.817681 4.929171 3.740410 2.203759 0.000000 4.928767 7.018377 1.429408 4.358543 5.566759 2.401357 3.678035 3.092582 4.216877 3.359649 5.414203 4.510976 0.000000 2.703375 2.720482 4.864312 4.783225 6.135918 3.850081 4.549430 2.445095 1.391995 2.783939 4.463265 5.785511 5.255819 0.000000 4.541787 2.731315 4.183327 4.322064 4.902031 3.823479 4.605531 2.438414 2.773152 1.389835 4.085000 4.789975 4.580188 2.425622 0.000000 3.996920 1.762925 5.021600 4.959352 5.837470 4.318251 5.056207 2.797581 2.385398 2.390983 4.540044 5.702555 5.382393 1.389181 1.390049 0.000000 5.984218 6.305866 4.725636 2.193420 1.381054 4.420477 3.611550 4.260031 4.964482 3.970249 1.369897 2.149089 6.040798 5.387191 4.465992 5.143841 0.000000 5.332028 8.250907 2.459440 5.251813 6.658093 3.178869 4.277946 4.174593 5.087817 4.735322 6.429091 5.468192 1.502660 6.248271 5.956111 6.600020 7.169504 0.000000 5.446746 9.050288 2.873099 5.185319 6.733774 3.376887 4.065660 4.680079 5.527988 5.449069 6.455707 5.448249 2.523595 6.822659 6.754112 7.333426 7.264665 1.330677 0.000000 2.724670 6.562951 2.068272 3.402178 5.401605 1.094137 2.129223 2.154189 2.738915 3.366481 4.311074 4.273969 2.557153 4.107726 4.552704 4.826106 5.410508 2.843842 2.890865 0.000000 4.343754 7.818050 2.548649 2.084795 3.977111 2.148598 1.090515 3.459249 4.295996 4.293095 3.328350 2.733720 3.779349 5.580754 5.573908 6.098203 4.237273 4.074796 3.568540 2.467892 0.000000 3.000710 6.715037 3.323921 2.073032 4.272886 2.162836 1.089489 2.827686 3.145933 3.899504 2.658992 3.346000 4.491623 4.342844 4.920667 5.082259 3.943304 4.971522 4.675688 2.407769 1.767533 0.000000 4.891258 4.872106 2.431466 3.182190 3.677737 2.703307 3.492679 2.138265 3.366079 1.082546 3.574836 3.251007 3.022154 3.866475 2.141013 3.373177 3.840765 4.490319 5.227729 3.655196 4.200649 4.235757 0.000000 4.088478 5.489662 4.588600 2.152322 3.316189 3.639755 2.819864 3.296789 3.443062 3.643771 1.077742 3.228327 5.838575 3.926722 4.101762 4.214068 2.243491 6.793634 6.812006 4.352811 3.732188 2.537536 4.073303 0.000000 6.245426 7.930248 2.871038 2.137788 2.144107 3.415650 2.816152 4.226668 5.460145 4.184928 3.232352 1.078758 4.130251 6.430676 5.366160 6.366274 3.202297 4.943807 4.861045 4.293908 2.668040 3.792986 3.521546 4.207587 0.000000 5.925439 7.353664 2.027138 4.818876 5.612067 3.267500 4.408067 3.804421 5.022566 3.690778 5.856375 4.675189 1.095298 5.923200 4.821125 5.815040 6.258179 2.135496 3.187567 3.604435 4.467462 5.327047 3.078751 6.413365 4.177753 0.000000 4.476939 6.225023 2.086382 4.725351 6.003204 2.551591 4.039958 2.726061 3.647915 2.971545 5.579346 5.057956 1.098294 4.535756 3.997971 4.658788 6.276959 2.140528 3.267342 2.616460 4.378099 4.691934 2.910080 5.851067 4.871885 1.757645 0.000000 2.825297 2.865834 5.826999 5.636718 7.052446 4.716973 5.328325 3.422079 2.156168 3.865604 5.220381 6.723726 6.174620 1.081674 3.407760 2.156839 6.193208 7.045404 7.564866 4.813816 6.342545 4.942637 4.948138 4.519326 7.401174 6.898084 5.412586 0.000000 5.624072 2.877445 4.804273 4.932957 5.056754 4.682879 5.415814 3.416892 3.855530 2.152968 4.636917 5.152368 5.139413 3.405857 1.082392 2.154421 4.714791 6.588813 7.461935 5.482942 6.335283 5.826187 2.473601 4.784696 5.703867 5.163232 4.606987 4.302226 0.000000 6.680044 6.322019 5.730634 3.249229 2.155030 5.397356 4.633383 5.047535 5.605086 4.622353 2.205580 3.176393 6.999462 5.799325 4.834239 5.423591 1.079508 8.184849 8.326407 6.381607 5.292701 4.855466 4.553646 2.763911 4.193004 7.172309 7.161174 6.526061 4.933598 0.000000 5.927424 8.632197 3.416770 6.279221 7.632196 4.104777 5.310991 4.896903 5.698144 5.377458 7.408876 6.483219 2.185480 6.751580 6.475302 7.074048 8.137936 1.088842 2.100457 3.692378 5.151425 5.954759 5.162280 7.736413 5.952203 2.557406 2.480162 7.496572 7.059064 9.127811 0.000000 6.109726 9.986407 3.957631 6.166555 7.742155 4.377281 4.986286 5.665683 6.398927 6.491826 7.440316 6.441918 3.505836 7.696865 7.772226 8.285927 8.280063 2.107950 1.084811 3.752602 4.399961 5.488459 6.299973 7.755340 5.816150 4.097142 4.159615 8.366827 8.496684 9.348239 2.439767 0.000000 5.193642 8.932282 2.569771 4.366487 5.959616 2.940136 3.254458 4.406518 5.297199 5.227516 5.675194 4.645799 2.795060 6.645737 6.585455 7.177503 6.487059 2.112870 1.085199 2.598602 2.590762 3.883877 4.995895 6.066685 4.078016 3.487273 3.620321 7.405299 7.315311 7.562285 3.076983 1.851544 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3590193 0.2362235 0.1872197 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= 518 RedAO= T EigKep= 1.02D-06 NBF= 518 NBsUse= 516 1.00D-06 EigRej= 7.32D-07 NBFU= 516 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= 533 533 533 533 533 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.30595340373 -1647.30595340 1 1.641966867967e+03 -7.225184652455e+03 2.262004433852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246137302 LenY= 4245848396 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7278 262.25 0.0022 0.000 77 78 0.69795 -1647.13221018 2 Singlet-A 4.7449 261.30 0.0056 0.000 77 79 0.69022 3 Singlet-A 5.0338 246.30 0.0058 0.000 74 79 0.29659 75 78 0.19264 75 79 0.18180 76 78 0.49531 76 79 -0.25899 77 79 0.12029 4 Singlet-A 5.4830 226.13 0.0994 0.000 74 78 -0.12787 75 78 -0.20024 76 78 0.27405 76 79 0.45195 76 80 0.12998 77 80 0.35762 5 Singlet-A 5.4954 225.61 0.0287 0.000 75 78 0.13812 76 78 -0.18062 76 79 -0.28962 76 80 0.16061 77 80 0.56338 6 Singlet-A 5.6997 217.53 0.0038 0.000 75 78 0.15331 75 80 0.13788 76 80 0.56741 76 81 -0.10091 77 80 -0.20821 77 82 0.20626 7 Singlet-A 5.7167 216.88 0.0388 0.000 71 78 0.11083 73 78 0.17433 74 78 -0.24305 74 79 0.14238 75 78 0.51448 76 78 -0.11828 76 79 0.22308 76 80 -0.17422 8 Singlet-A 5.7234 216.63 0.0222 0.000 76 80 -0.17291 77 81 0.20976 77 82 0.60234 77 84 -0.10118 77 86 0.15959 9 Singlet-A 5.7387 216.05 0.0162 0.000 71 79 0.10849 73 79 0.18519 74 78 -0.18269 74 79 -0.22992 75 79 0.59626 10 Singlet-A 5.8346 212.50 0.0107 0.000 71 78 0.17863 73 78 0.52177 73 79 0.22949 74 78 0.28287 77 81 0.15976 PT29381.900S Fri Nov 26 00:52:52 2021 GINC-DEPAZ06 PAULAPLA 26-Nov-2021 0 Electronic spectrum imazalil CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.3059534 RMSD=2.776e-09 PG=C01 [X(C14H14Cl2N2O1)] 0 0.7541110039 0.3436538311 -2.8942992473 0 3.7766277271 -2.6963412426 0.4048686726 0 -1.0693448735 1.9644294804 0.8630523747 0 -2.4028618413 -0.5885842887 0.23169271 0 -3.0531959394 -1.6107255641 2.0934243498 0 -0.7975300862 1.2418625091 -0.3341982371 0 -2.0829689827 0.4840540086 -0.70215877 0 0.383940693 0.2974641465 -0.1651617573 0 1.1242429008 -0.1853364257 -1.246974729 0 0.7238747426 -0.1792647412 1.1044203491 0 -2.0587866962 -1.9184168327 0.0924495109 0 -2.9897171978 -0.4573593988 1.4545186738 0 -0.1812264931 3.0561572519 1.113220913 0 2.164869791 -1.0970580945 -1.0936480654 0 1.7556545606 -1.0902585062 1.2971964866 0 2.4643581659 -1.5391140923 0.1888176902 0 -2.470779306 -2.5323707826 1.2456803986 0 -0.5566158342 4.3250866052 0.401260608 0 -1.6480915358 4.5098748726 -0.3371391406 0 -0.5977631523 1.9423537261 -1.1506185234 0 -2.9102341097 1.194296885 -0.7223923148 0 -1.9807913628 0.0482143381 -1.6954310287 0 0.1593561267 0.1744477867 1.9577147366 0 -1.5652351328 -2.2864123841 -0.7921484981 0 -3.3446665005 0.4952203138 1.8155198859 0 -0.202875203 3.222547554 2.1955906175 0 0.8512276268 2.7795291638 0.8607052979 0 2.7222976732 -1.4502692312 -1.9506982439 0 1.9971026828 -1.4475871957 2.2899665259 0 -2.3854764216 -3.5752360239 1.5111845197 0 0.1545120781 5.1380101531 0.5392088885 0 -1.8500714955 5.4636680011 -0.8128465377 0 -2.3750513815 3.7182384901 -0.4871348563 Gaussian 16 26-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C14H14Cl2N2O)] 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imazalil/octanol/CONF8/opt-b3 #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 imazalil CONF8 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 997 A 883 A 883 1290 997 77 77 1673.9506555651 33 33 33 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 -0.0401934264 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.409407 0.000000 4.479910 6.739152 0.000000 4.539534 6.531364 2.948688 0.000000 6.572106 7.118727 4.269803 2.221205 0.000000 3.125458 6.081002 1.424568 2.499572 4.372487 0.000000 3.588066 6.758350 2.380931 1.457725 3.625566 1.536887 0.000000 2.754515 4.560497 2.438860 2.951075 4.533906 1.521951 2.531566 0.000000 1.769324 4.008600 3.726330 3.845716 5.535431 2.561888 3.321312 1.396948 0.000000 4.032879 4.018003 2.805231 3.271953 4.158542 2.530593 3.403247 1.398093 2.385244 0.000000 4.685085 5.895323 4.080358 1.380663 2.255532 3.429309 2.530584 3.308082 3.863846 3.433939 0.000000 5.793970 7.204043 3.146859 1.362689 1.320032 3.300386 2.521846 3.817681 4.929171 3.740410 2.203759 0.000000 4.928767 7.018377 1.429408 4.358543 5.566759 2.401357 3.678035 3.092582 4.216877 3.359649 5.414203 4.510976 0.000000 2.703375 2.720482 4.864312 4.783225 6.135918 3.850081 4.549430 2.445095 1.391995 2.783939 4.463265 5.785511 5.255819 0.000000 4.541787 2.731315 4.183327 4.322064 4.902031 3.823479 4.605531 2.438414 2.773152 1.389835 4.085000 4.789975 4.580188 2.425622 0.000000 3.996920 1.762925 5.021600 4.959352 5.837470 4.318251 5.056207 2.797581 2.385398 2.390983 4.540044 5.702555 5.382393 1.389181 1.390049 0.000000 5.984218 6.305866 4.725636 2.193420 1.381054 4.420477 3.611550 4.260031 4.964482 3.970249 1.369897 2.149089 6.040798 5.387191 4.465992 5.143841 0.000000 5.332028 8.250907 2.459440 5.251813 6.658093 3.178869 4.277946 4.174593 5.087817 4.735322 6.429091 5.468192 1.502660 6.248271 5.956111 6.600020 7.169504 0.000000 5.446746 9.050288 2.873099 5.185319 6.733774 3.376887 4.065660 4.680079 5.527988 5.449069 6.455707 5.448249 2.523595 6.822659 6.754112 7.333426 7.264665 1.330677 0.000000 2.724670 6.562951 2.068272 3.402178 5.401605 1.094137 2.129223 2.154189 2.738915 3.366481 4.311074 4.273969 2.557153 4.107726 4.552704 4.826106 5.410508 2.843842 2.890865 0.000000 4.343754 7.818050 2.548649 2.084795 3.977111 2.148598 1.090515 3.459249 4.295996 4.293095 3.328350 2.733720 3.779349 5.580754 5.573908 6.098203 4.237273 4.074796 3.568540 2.467892 0.000000 3.000710 6.715037 3.323921 2.073032 4.272886 2.162836 1.089489 2.827686 3.145933 3.899504 2.658992 3.346000 4.491623 4.342844 4.920667 5.082259 3.943304 4.971522 4.675688 2.407769 1.767533 0.000000 4.891258 4.872106 2.431466 3.182190 3.677737 2.703307 3.492679 2.138265 3.366079 1.082546 3.574836 3.251007 3.022154 3.866475 2.141013 3.373177 3.840765 4.490319 5.227729 3.655196 4.200649 4.235757 0.000000 4.088478 5.489662 4.588600 2.152322 3.316189 3.639755 2.819864 3.296789 3.443062 3.643771 1.077742 3.228327 5.838575 3.926722 4.101762 4.214068 2.243491 6.793634 6.812006 4.352811 3.732188 2.537536 4.073303 0.000000 6.245426 7.930248 2.871038 2.137788 2.144107 3.415650 2.816152 4.226668 5.460145 4.184928 3.232352 1.078758 4.130251 6.430676 5.366160 6.366274 3.202297 4.943807 4.861045 4.293908 2.668040 3.792986 3.521546 4.207587 0.000000 5.925439 7.353664 2.027138 4.818876 5.612067 3.267500 4.408067 3.804421 5.022566 3.690778 5.856375 4.675189 1.095298 5.923200 4.821125 5.815040 6.258179 2.135496 3.187567 3.604435 4.467462 5.327047 3.078751 6.413365 4.177753 0.000000 4.476939 6.225023 2.086382 4.725351 6.003204 2.551591 4.039958 2.726061 3.647915 2.971545 5.579346 5.057956 1.098294 4.535756 3.997971 4.658788 6.276959 2.140528 3.267342 2.616460 4.378099 4.691934 2.910080 5.851067 4.871885 1.757645 0.000000 2.825297 2.865834 5.826999 5.636718 7.052446 4.716973 5.328325 3.422079 2.156168 3.865604 5.220381 6.723726 6.174620 1.081674 3.407760 2.156839 6.193208 7.045404 7.564866 4.813816 6.342545 4.942637 4.948138 4.519326 7.401174 6.898084 5.412586 0.000000 5.624072 2.877445 4.804273 4.932957 5.056754 4.682879 5.415814 3.416892 3.855530 2.152968 4.636917 5.152368 5.139413 3.405857 1.082392 2.154421 4.714791 6.588813 7.461935 5.482942 6.335283 5.826187 2.473601 4.784696 5.703867 5.163232 4.606987 4.302226 0.000000 6.680044 6.322019 5.730634 3.249229 2.155030 5.397356 4.633383 5.047535 5.605086 4.622353 2.205580 3.176393 6.999462 5.799325 4.834239 5.423591 1.079508 8.184849 8.326407 6.381607 5.292701 4.855466 4.553646 2.763911 4.193004 7.172309 7.161174 6.526061 4.933598 0.000000 5.927424 8.632197 3.416770 6.279221 7.632196 4.104777 5.310991 4.896903 5.698144 5.377458 7.408876 6.483219 2.185480 6.751580 6.475302 7.074048 8.137936 1.088842 2.100457 3.692378 5.151425 5.954759 5.162280 7.736413 5.952203 2.557406 2.480162 7.496572 7.059064 9.127811 0.000000 6.109726 9.986407 3.957631 6.166555 7.742155 4.377281 4.986286 5.665683 6.398927 6.491826 7.440316 6.441918 3.505836 7.696865 7.772226 8.285927 8.280063 2.107950 1.084811 3.752602 4.399961 5.488459 6.299973 7.755340 5.816150 4.097142 4.159615 8.366827 8.496684 9.348239 2.439767 0.000000 5.193642 8.932282 2.569771 4.366487 5.959616 2.940136 3.254458 4.406518 5.297199 5.227516 5.675194 4.645799 2.795060 6.645737 6.585455 7.177503 6.487059 2.112870 1.085199 2.598602 2.590762 3.883877 4.995895 6.066685 4.078016 3.487273 3.620321 7.405299 7.315311 7.562285 3.076983 1.851544 0.000000 C14H14Cl2N2O 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 0 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3590193 0.2362235 0.1872197 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= 883 RedAO= T EigKep= 1.03D-06 NBF= 883 NBsUse= 880 1.00D-06 EigRej= 5.87D-07 NBFU= 880 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= 987 987 987 987 987 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1647.31006081179 -1647.36594891336 -0.055888101575 -1647.36587548371 0.000073429658 -1647.36629792557 -0.000422441867 -1647.36632944456 -0.000031518990 -1647.36633264668 -0.000003202118 -1647.36633302465 -0.000000377968 -1647.36633304205 -0.000000017398 -1647.36633304614 -0.000000004095 -1647.36633304668 -0.000000000538 -1647.36633304666 0.000000000017 -1647.36633304657 0.000000000093 -1647.36633305 12 1.641707177008e+03 -7.225292473342e+03 2.262311566054e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244711786 LenY= 4243716780 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. PT26648.800S Fri Nov 26 01:11:37 2021 GINC-DEPAZ06 PAULAPLA 26-Nov-2021 0 Single Point imazalil CONF8octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1647.366333 RMSD=4.426e-09 Dipole=0.7461945,1.6651994,-1.2713986 Quadrupole=-6.6500142,6.6671967,-0.0171825,-3.7080746,11.4550565,6.3345659 PG=C01 [X(C14H14Cl2N2O1)] 0 0.7541110039 0.3436538311 -2.8942992473 0 3.7766277271 -2.6963412426 0.4048686726 0 -1.0693448735 1.9644294804 0.8630523747 0 -2.4028618413 -0.5885842887 0.23169271 0 -3.0531959394 -1.6107255641 2.0934243498 0 -0.7975300862 1.2418625091 -0.3341982371 0 -2.0829689827 0.4840540086 -0.70215877 0 0.383940693 0.2974641465 -0.1651617573 0 1.1242429008 -0.1853364257 -1.246974729 0 0.7238747426 -0.1792647412 1.1044203491 0 -2.0587866962 -1.9184168327 0.0924495109 0 -2.9897171978 -0.4573593988 1.4545186738 0 -0.1812264931 3.0561572519 1.113220913 0 2.164869791 -1.0970580945 -1.0936480654 0 1.7556545606 -1.0902585062 1.2971964866 0 2.4643581659 -1.5391140923 0.1888176902 0 -2.470779306 -2.5323707826 1.2456803986 0 -0.5566158342 4.3250866052 0.401260608 0 -1.6480915358 4.5098748726 -0.3371391406 0 -0.5977631523 1.9423537261 -1.1506185234 0 -2.9102341097 1.194296885 -0.7223923148 0 -1.9807913628 0.0482143381 -1.6954310287 0 0.1593561267 0.1744477867 1.9577147366 0 -1.5652351328 -2.2864123841 -0.7921484981 0 -3.3446665005 0.4952203138 1.8155198859 0 -0.202875203 3.222547554 2.1955906175 0 0.8512276268 2.7795291638 0.8607052979 0 2.7222976732 -1.4502692312 -1.9506982439 0 1.9971026828 -1.4475871957 2.2899665259 0 -2.3854764216 -3.5752360239 1.5111845197 0 0.1545120781 5.1380101531 0.5392088885 0 -1.8500714955 5.4636680011 -0.8128465377 0 -2.3750513815 3.7182384901 -0.4871348563