Gaussian 16 GINC-NIOBIO PAULAPLA Optimization etaconazole_RR CONF3 water EM64L-G16RevC.01 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523668/Gau-18937.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523668/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF3/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RR CONF3 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7325 1.7283 1.3945 1.426 1.4031 1.4216 1.3365 1.441 1.3343 1.3062 1.3106 1.3464 1.5378 1.5284 1.5232 1.5202 1.0922 1.0912 1.0927 1.0869 1.09 1.3926 1.3917 1.5193 1.0936 1.0939 1.0908 1.0904 1.0925 1.3864 1.3843 1.08 1.3834 1.081 1.3827 1.0808 1.0779 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.4449 109.7033 121.3108 109.6294 128.1744 102.3543 101.955 106.7747 107.79 113.0983 108.7988 109.1842 111.03 101.8556 113.2096 106.6998 114.0371 111.345 109.3192 104.0544 109.4611 109.9574 112.8641 111.8849 108.5308 111.0148 107.8643 109.4618 111.2758 109.2079 107.9476 123.1843 119.6974 117.0434 113.3118 106.7455 110.5599 109.5979 110.2735 106.0333 110.7835 111.8559 111.2909 107.4822 107.5006 107.7275 121.8703 116.1217 122.0046 122.278 119.5965 118.1253 118.9121 120.3525 120.7334 118.7899 120.1294 121.0807 110.5451 123.1481 126.2898 119.1801 119.8655 120.9535 115.5065 121.4421 123.0481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 24.5076 141.2636 -95.604 -30.7219 92.1575 -147.5472 -6.8453 -122.93 115.7509 -11.8796 -132.7611 108.1005 170.8444 0.7822 -94.876 27.2796 144.4905 73.1908 -164.6536 -47.4427 -1.0709 -179.6538 -170.2607 11.1564 -0.2718 179.0952 0.8283 179.3563 -0.3402 -179.6959 172.4359 52.2871 -66.7805 -72.134 167.7171 48.6495 48.0492 -72.0997 168.8327 -49.6019 133.6399 -168.3266 14.9151 71.7192 -105.039 25.3565 143.9307 -93.3117 -96.9568 21.6174 144.375 138.7648 -102.661 20.0965 58.2354 178.9698 -66.1387 174.0849 -65.1807 49.7108 -60.5573 60.1771 175.0686 0.8307 -178.4697 177.6691 -1.6313 177.988 -2.1783 1.034 -179.1324 177.4267 -62.6768 57.8814 58.3194 178.2159 -61.2259 -58.0438 61.8527 -177.5891 -178.225 1.2692 1.1133 -179.3925 0.0666 -179.9866 -179.7694 0.1774 179.7222 0.0629 0.23 -179.4293 179.7072 -0.6359 -0.2391 179.4178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 589 A 568 A 910 589 2091.7860770786 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.15D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.97D-07 NBFU= 565 Berny optimization. local minimum Step number 16 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00402 0.00439 0.00509 0.00888 0.01137 0.01145 0.01547 0.01825 0.02227 0.02264 0.02274 0.02289 0.02307 0.02312 0.02315 0.02653 0.02661 0.03123 0.03475 0.03674 0.04275 0.04741 0.04896 0.05235 0.05385 0.05585 0.05618 0.05651 0.06081 0.06161 0.06609 0.07715 0.08458 0.09175 0.09317 0.10097 0.10971 0.11416 0.12243 0.12764 0.15599 0.15687 0.15844 0.15979 0.15995 0.16000 0.16007 0.16018 0.16047 0.16386 0.19104 0.20141 0.20600 0.22374 0.22474 0.23172 0.23514 0.24276 0.24584 0.24744 0.24997 0.25624 0.27117 0.28501 0.29114 0.30190 0.30588 0.30984 0.32447 0.34025 0.34295 0.34416 0.34515 0.34524 0.34612 0.34688 0.34779 0.34816 0.34933 0.35671 0.35817 0.35905 0.36098 0.36197 0.36282 0.36777 0.37468 0.38878 0.40750 0.42292 0.43614 0.45181 0.47960 0.48354 0.49059 0.49198 0.52274 0.53329 0.56753 0.59918 0.64101 -5.74762618e-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 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33620 3.32998 2.68043 2.74695 2.69324 2.72663 2.57700 2.74716 2.54062 2.49543 2.50753 2.57532 2.91825 2.89761 2.87269 2.88347 2.06158 2.05848 2.06693 2.05346 2.05886 2.64544 2.64272 2.88757 2.06980 2.06861 2.06583 2.06513 2.06893 2.63172 2.62671 2.04215 2.62314 2.04332 2.62366 2.04470 2.03636 2.03872 1.88703 1.88459 2.12316 1.90993 2.23661 1.79151 1.79189 1.86187 1.86428 1.97067 1.90303 1.89871 1.96177 1.75518 1.95512 1.84836 1.99418 1.96267 1.93595 1.78877 1.88222 1.92083 1.99114 1.94966 1.92495 1.94589 1.88843 1.90668 1.93429 1.87951 1.90878 2.15545 2.08243 2.04442 1.97175 1.86811 1.90466 1.92611 1.92247 1.86709 1.93411 1.93620 1.93933 1.88394 1.88426 1.88387 2.13478 2.01907 2.12917 2.13391 2.07264 2.07664 2.07021 2.10210 2.11086 2.06832 2.10449 2.11038 1.92686 2.14279 2.21343 2.07490 2.08834 2.11994 2.00435 2.12487 2.15393 0.27824 2.31158 -1.80651 -0.57011 1.55486 -2.61565 0.15795 -1.84941 2.28874 -0.50383 -2.61026 1.57234 2.99649 0.01712 -1.67390 0.45748 2.53405 1.27278 -2.87902 -0.80245 -0.02090 3.13471 -2.98676 0.16885 -0.00830 3.12577 0.01465 3.14152 -0.00366 -3.13759 3.06491 0.96020 -1.12691 -1.21248 2.96600 0.87889 0.89435 -1.21036 2.98571 -0.86018 2.32799 -2.92353 0.26464 1.25035 -1.84467 0.64070 2.67018 -1.41511 -1.45644 0.57304 2.77093 2.59986 -1.65384 0.54405 0.96693 3.09054 -1.17791 2.94834 -1.21123 0.80349 -1.09434 1.02926 3.04399 -0.00649 -3.12787 3.08947 -0.03191 3.11916 -0.02466 0.02121 -3.12261 3.10532 -1.08542 1.01040 1.01474 3.10718 -1.08018 -1.04295 1.04949 -3.13787 -3.10250 0.03156 0.02014 -3.12898 0.00091 3.14111 -3.13845 0.00175 3.13976 0.00353 0.00574 -3.13049 3.13323 -0.01377 -0.00696 3.12923 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 0.00002 0.00000 0.00000 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 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0.00040 0.00008 -0.00023 -0.00023 -0.00025 -0.00027 -0.00027 -0.00029 -0.00016 -0.00016 -0.00018 -0.00017 -0.00036 -0.00018 -0.00037 -0.00023 -0.00042 0.00004 0.00004 0.00002 0.00006 0.00006 0.00004 0.00011 0.00011 0.00009 0.00005 0.00005 0.00005 0.00001 0.00001 0.00001 -0.00006 -0.00006 -0.00006 -0.00014 -0.00022 0.00004 -0.00003 0.00017 0.00012 -0.00001 -0.00005 -0.00006 -0.00008 -0.00008 -0.00006 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00003 -0.00001 0.00004 0.00007 0.00004 -0.00001 0.00009 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00007 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -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 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00002 0.00002 -0.00001 -0.00002 -0.00005 -0.00002 0.00010 0.00001 0.00001 0.00001 0.00007 -0.00007 -0.00002 0.00002 -0.00004 0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00005 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00003 -0.00007 -0.00011 -0.00001 -0.00009 -0.00002 0.00006 0.00011 0.00005 -0.00006 -0.00004 -0.00008 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00029 -0.00009 0.00027 -0.00010 -0.00024 0.00009 -0.00040 -0.00001 0.00040 0.00008 -0.00023 -0.00023 -0.00025 -0.00027 -0.00027 -0.00029 -0.00016 -0.00016 -0.00018 -0.00017 -0.00036 -0.00018 -0.00037 -0.00023 -0.00042 0.00004 0.00004 0.00002 0.00006 0.00006 0.00004 0.00011 0.00011 0.00009 0.00005 0.00005 0.00005 0.00001 0.00001 0.00001 -0.00006 -0.00006 -0.00006 -0.00014 -0.00022 0.00004 -0.00003 0.00017 0.00012 -0.00001 -0.00005 -0.00006 -0.00008 -0.00008 -0.00006 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00003 -0.00001 0.00004 0.00007 0.00004 -0.00001 0.00009 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 3.33616 3.32996 2.68044 2.74693 2.69320 2.72662 2.57700 2.74713 2.54064 2.49545 2.50755 2.57534 2.91826 2.89768 2.87270 2.88348 2.06157 2.05848 2.06693 2.05345 2.05885 2.64544 2.64272 2.88757 2.06980 2.06862 2.06583 2.06512 2.06893 2.63173 2.62672 2.04214 2.62314 2.04333 2.62368 2.04470 2.03636 2.03871 1.88703 1.88461 2.12317 1.90997 2.23658 1.79150 1.79191 1.86185 1.86426 1.97062 1.90301 1.89881 1.96177 1.75519 1.95512 1.84843 1.99410 1.96265 1.93597 1.78873 1.88225 1.92087 1.99113 1.94964 1.92495 1.94587 1.88845 1.90667 1.93428 1.87952 1.90879 2.15541 2.08248 2.04441 1.97175 1.86812 1.90464 1.92611 1.92248 1.86709 1.93409 1.93618 1.93935 1.88394 1.88427 1.88387 2.13476 2.01909 2.12917 2.13390 2.07264 2.07664 2.07022 2.10208 2.11086 2.06834 2.10449 2.11036 1.92683 2.14280 2.21346 2.07491 2.08835 2.11991 2.00435 2.12486 2.15394 0.27821 2.31151 -1.80662 -0.57013 1.55476 -2.61567 0.15802 -1.84930 2.28879 -0.50389 -2.61030 1.57226 2.99647 0.01709 -1.67390 0.45747 2.53405 1.27280 -2.87902 -0.80243 -0.02062 3.13462 -2.98649 0.16875 -0.00854 3.12586 0.01425 3.14151 -0.00325 -3.13751 3.06468 0.95997 -1.12716 -1.21275 2.96573 0.87860 0.89419 -1.21052 2.98554 -0.86035 2.32763 -2.92371 0.26427 1.25012 -1.84508 0.64074 2.67022 -1.41509 -1.45638 0.57311 2.77098 2.59997 -1.65373 0.54414 0.96698 3.09059 -1.17787 2.94836 -1.21122 0.80351 -1.09440 1.02921 3.04393 -0.00663 -3.12809 3.08952 -0.03194 3.11932 -0.02454 0.02120 -3.12267 3.10526 -1.08550 1.01032 1.01468 3.10711 -1.08026 -1.04303 1.04940 -3.13796 -3.10253 0.03156 0.02019 -3.12892 0.00095 3.14110 -3.13836 0.00179 3.13975 0.00352 0.00571 -3.13052 3.13320 -0.01380 -0.00694 3.12925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.001646 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.873818e-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 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7654 1.7622 1.4184 1.4536 1.4252 1.4429 1.3637 1.4537 1.3444 1.3205 1.3269 1.3628 1.5443 1.5333 1.5202 1.5259 1.0909 1.0893 1.0938 1.0866 1.0895 1.3999 1.3985 1.528 1.0953 1.0947 1.0932 1.0928 1.0948 1.3926 1.39 1.0807 1.3881 1.0813 1.3884 1.082 1.0776 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.119 107.9789 121.6482 109.4312 128.1486 102.6462 102.668 106.6772 106.8155 112.9109 109.0358 108.7882 112.4009 100.5645 112.0199 105.9034 114.2579 112.4527 110.9217 102.489 107.8433 110.0552 114.0841 111.707 110.2913 111.4913 108.1994 109.2447 110.8268 107.6878 109.365 123.4984 119.3143 117.1365 112.9731 107.035 109.1287 110.358 110.1493 106.9763 110.8162 110.9359 111.1153 107.9418 107.9603 107.9379 122.3141 115.6843 121.9923 122.264 118.7533 118.9825 118.614 120.4413 120.9432 118.5058 120.5785 120.9156 110.4012 122.773 126.8202 118.8828 119.6529 121.4636 114.841 121.7463 123.4112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 15.9418 132.4436 -103.5054 -32.6651 89.0867 -149.8657 9.05 -105.9631 131.1354 -28.8674 -149.557 90.0886 171.6864 0.9809 -95.9074 26.2117 145.1904 72.9251 -164.9558 -45.9771 -1.1977 179.6056 -171.1287 9.6745 -0.4755 179.0934 0.8396 179.9959 -0.2096 -179.7705 175.6063 55.0155 -64.5673 -69.4699 169.9392 50.3564 51.2422 -69.3486 171.0686 -49.2848 133.3839 -167.5058 15.1629 71.6396 -105.6917 36.7092 152.9902 -81.08 -83.448 32.8329 158.7628 148.9609 -94.7582 31.1717 55.4013 177.075 -67.4895 168.9276 -69.3986 46.0368 -62.7013 58.9724 174.4078 -0.3716 -179.2136 177.0137 -1.8283 178.7146 -1.4131 1.2151 -178.9125 177.9218 -62.1899 57.8917 58.1403 178.0286 -61.8898 -59.7568 60.1316 -179.7868 -177.7599 1.8084 1.1542 -179.2775 0.0523 179.9722 -179.8197 0.1002 179.895 0.2022 0.329 -179.3638 179.5208 -0.7887 -0.3988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0476899924 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325839 0.000000 2.996963 6.755094 0.000000 4.518769 6.623694 2.245630 0.000000 4.134012 6.377492 3.642389 2.959887 0.000000 3.971421 5.724206 4.427917 4.034507 1.336489 0.000000 5.948636 6.527961 5.570473 4.216399 2.173850 2.243609 0.000000 3.149789 6.049269 1.394506 1.403131 2.455711 3.295915 4.224142 0.000000 4.180763 7.255062 1.426022 2.322273 4.673285 5.576704 6.356724 2.288349 0.000000 5.099506 7.490822 2.290470 1.421629 4.276359 5.372608 5.606524 2.309730 1.523218 0.000000 3.406185 6.736735 2.370622 2.392535 1.440974 2.421623 3.569091 1.537794 3.525037 3.418138 0.000000 2.736480 4.521813 2.439893 2.390463 2.838083 3.110525 4.190791 1.528428 3.187081 3.352705 2.527415 0.000000 4.335866 6.622940 2.460299 3.237524 5.586725 6.277778 7.105246 3.150219 1.520164 2.552933 4.599658 3.372910 0.000000 3.964637 6.723501 2.989955 4.457638 6.324525 6.821795 8.021884 3.955289 2.539139 3.906567 5.240518 3.983189 1.519321 0.000000 1.732460 3.975068 3.019682 3.702895 3.569940 3.395380 4.984358 2.570072 3.952107 4.510395 3.232456 1.392568 3.898844 3.983932 0.000000 3.998640 3.977721 3.590536 2.701536 3.320830 3.520204 3.930710 2.525934 3.969679 3.733369 3.477570 1.391652 3.931343 4.772541 2.374489 0.000000 2.653041 2.689285 4.352923 4.810142 4.527604 4.044924 5.508082 3.848383 5.128682 5.639599 4.485861 2.430617 4.775129 4.739826 1.386424 2.761043 0.000000 4.495226 2.697880 4.773962 4.079159 4.324070 4.142965 4.553045 3.818305 5.146804 5.034023 4.663792 2.431146 4.809932 5.436406 2.765020 1.384280 2.406927 0.000000 5.361150 6.803889 4.487501 3.116591 1.334344 2.182852 1.310605 3.197875 5.240678 4.462064 2.496723 3.566420 6.151145 7.114978 4.539615 3.575239 5.356528 4.548561 0.000000 3.948809 1.728273 5.065206 4.944219 4.832390 4.369098 5.306059 4.321041 5.620551 5.842016 5.063955 2.793569 5.161983 5.404954 2.385509 2.381494 1.383431 1.382657 5.346715 0.000000 5.157980 5.828717 5.458392 4.594382 2.058990 1.306220 1.346438 4.183480 6.454426 6.006394 3.440605 3.880238 7.103015 7.793098 4.313016 3.834330 4.710832 4.260431 2.064376 4.676793 0.000000 4.741993 8.261604 2.030148 3.190818 5.404639 6.359646 7.190542 3.152295 1.092181 2.173503 4.125523 4.190125 2.145300 2.785557 4.830186 5.050760 6.042895 6.227153 6.003300 6.639045 7.300846 0.000000 5.824097 7.505360 3.200831 2.060417 5.017810 6.057670 6.053001 3.122266 2.191446 1.091167 4.345740 3.822003 2.632365 4.134296 5.014606 3.858608 5.970703 5.029768 5.022095 5.962011 6.546081 2.826977 0.000000 5.783761 8.510396 2.843081 2.067699 4.582140 5.806443 5.908562 2.963965 2.180577 1.092678 3.681855 4.238277 3.427103 4.675889 5.382767 4.671717 6.586655 6.013046 4.674540 6.839123 6.426381 2.354863 1.772695 0.000000 2.775995 6.797870 2.589397 3.332316 2.053949 2.523882 4.206045 2.181557 3.954225 4.204617 1.086914 2.885587 4.941973 5.275806 3.110684 4.046999 4.357543 5.073305 3.319463 5.187320 3.757037 4.437354 5.172470 4.479554 0.000000 4.280280 7.782582 2.671860 2.555983 2.076353 3.242551 3.982724 2.157765 3.616056 3.326101 1.090035 3.457419 4.929040 5.660883 4.255495 4.319002 5.544283 5.589789 2.758479 6.094968 4.113565 3.998423 4.325485 3.252925 1.760604 0.000000 5.426129 7.372698 3.362443 3.791224 6.427905 7.207881 7.826445 4.021584 2.113051 2.799907 5.464379 4.322275 1.093650 2.149201 4.945785 4.676930 5.747806 5.523565 6.848553 5.993363 7.956108 2.431150 2.538279 3.534304 5.898371 5.663560 0.000000 4.247047 5.675094 2.786292 3.039553 5.275099 5.850213 6.563166 3.001129 2.162291 2.741542 4.531008 2.794089 1.093901 2.157943 3.394142 3.062311 4.081733 3.815646 5.751976 4.250938 6.550031 3.057452 2.639372 3.784733 4.951537 5.029090 1.747439 0.000000 4.607374 6.592500 4.000947 5.247305 7.143928 7.547609 8.709031 4.816250 3.481859 4.708453 6.165074 4.584966 2.161997 1.090777 4.474199 5.173366 4.948064 5.606429 7.890427 5.487507 8.454243 3.766749 4.734429 5.541642 6.208579 6.655314 2.483004 2.491649 0.000000 2.951878 6.177332 2.735478 4.461318 5.824627 6.162483 7.596988 3.640629 2.839195 4.222279 4.768248 3.508789 2.175033 1.090399 3.203588 4.484934 3.973312 5.083694 6.758527 4.848021 7.206283 3.198586 4.629694 5.009914 4.626000 5.322297 3.069799 2.531224 1.758797 0.000000 4.504874 7.776893 3.323536 4.997554 6.888658 7.470021 8.711734 4.520173 2.795058 4.248829 5.665727 4.820726 2.169634 1.092506 4.829969 5.712191 5.685555 6.469031 7.712037 6.440385 8.508852 2.597093 4.558057 4.810005 5.635713 5.925256 2.509861 3.073053 1.760704 1.762952 0.000000 4.874260 4.817231 3.851407 2.314213 3.400872 3.879460 3.714268 2.710600 3.992779 3.351934 3.639076 2.141895 4.104868 5.214043 3.360642 1.080001 3.840867 2.119468 3.282649 3.351680 3.992512 5.055794 3.320245 4.209094 4.434657 4.272452 4.666697 3.278525 5.649251 5.107929 6.089575 0.000000 2.766564 2.838354 5.043393 5.784976 5.321005 4.693011 6.346942 4.715047 5.878743 6.552033 5.231490 3.405968 5.461321 5.146915 2.146037 3.842045 1.081021 3.388169 6.247520 2.147333 5.407305 6.704046 6.922447 7.479394 4.909686 6.289829 6.446913 4.865157 5.268009 4.270051 6.028592 4.921881 0.000000 5.575799 2.859258 5.677679 4.674361 5.006800 4.840527 4.810690 4.667286 5.902849 5.600466 5.497626 3.403898 5.512391 6.251978 3.845713 2.141555 3.390357 1.080778 4.973878 2.150051 4.692955 6.993750 5.425630 6.557762 6.007104 6.356653 6.084662 4.461380 6.333163 6.010074 7.298334 2.435962 4.287114 0.000000 5.975028 7.536752 4.544100 2.862801 2.124876 3.209467 2.133459 3.358550 5.063831 4.042005 2.830568 4.022348 6.082034 7.195324 5.171470 3.981284 6.082599 5.088338 1.077852 6.033020 3.120914 5.748007 4.546316 4.072128 3.807461 2.734497 6.641418 5.767201 7.998452 6.987898 7.720394 3.437020 7.027533 5.436579 0.000000 5.669502 5.684058 6.368008 5.587432 3.097890 2.083132 2.135471 5.119726 7.389512 7.001280 4.425476 4.602354 7.926256 8.532964 4.816573 4.451834 4.940648 4.569892 3.105923 4.814624 1.078599 8.262284 7.495917 7.471927 4.603122 5.145169 8.802898 7.305041 9.123748 7.885031 9.295734 4.707104 5.506876 4.902794 4.133221 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3024345 0.2613136 0.1858967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.381126 0.000000 3.043904 6.804861 0.000000 4.585785 6.662480 2.281094 0.000000 4.240345 6.549183 3.677199 2.971002 0.000000 4.125159 5.935388 4.512770 4.073448 1.363688 0.000000 6.108072 6.828562 5.633699 4.234464 2.193628 2.261207 0.000000 3.197057 6.093955 1.418420 1.425201 2.478517 3.352025 4.275620 0.000000 4.333901 7.441819 1.453624 2.311150 4.671041 5.660742 6.381154 2.325377 0.000000 5.198827 7.752330 2.287835 1.442869 4.162199 5.346506 5.539207 2.320031 1.520161 0.000000 3.456008 6.827446 2.379922 2.419020 1.453734 2.460360 3.602815 1.544272 3.495696 3.279273 0.000000 2.778271 4.561480 2.460991 2.406246 2.918981 3.223765 4.327676 1.533350 3.301974 3.493198 2.557476 0.000000 4.600123 6.830769 2.470731 3.085389 5.590697 6.398139 7.118041 3.137323 1.525869 2.558344 4.580365 3.464645 0.000000 4.167697 6.716708 2.959137 4.293746 6.326031 6.925541 8.023645 3.888952 2.546214 3.907944 5.224781 3.929484 1.528038 0.000000 1.765440 4.011746 3.041235 3.728816 3.681128 3.557758 5.162937 2.584630 4.094047 4.651353 3.275547 1.399905 4.093313 4.030602 0.000000 4.046355 4.015641 3.613405 2.701489 3.404469 3.624189 4.093076 2.531126 4.081345 3.927930 3.513364 1.398465 3.973527 4.649026 2.387742 0.000000 2.680943 2.719373 4.376667 4.834207 4.663426 4.235901 5.739161 3.867124 5.287696 5.824109 4.542130 2.442334 4.994206 4.782340 1.392648 2.776587 0.000000 4.542456 2.730131 4.799152 4.082620 4.437377 4.283170 4.774594 3.830181 5.281521 5.257769 4.714216 2.441953 4.902542 5.329621 2.779997 1.389994 2.422043 0.000000 5.482338 7.028292 4.518230 3.118131 1.344436 2.210655 1.326930 3.226862 5.209597 4.329144 2.517020 3.670034 6.095184 7.061886 4.672290 3.699271 5.526200 4.711530 0.000000 3.982178 1.762152 5.084310 4.952772 4.963687 4.544796 5.552759 4.331832 5.770317 6.055143 5.117084 2.799378 5.327574 5.365560 2.391212 2.387827 1.388105 1.388383 5.524392 0.000000 5.340780 6.130659 5.555206 4.637617 2.095692 1.320526 1.362802 4.255245 6.543636 5.994929 3.490316 4.029915 7.215530 7.885501 4.515293 3.992053 4.964292 4.475626 2.100265 4.932999 0.000000 4.822489 8.406785 2.042608 3.239176 5.388761 6.414132 7.204549 3.190110 1.090939 2.183527 4.086269 4.273290 2.169625 2.830528 4.916591 5.150318 6.146116 6.340913 5.971597 6.748178 7.365036 0.000000 6.071260 8.016389 3.246746 2.057096 4.954877 6.121055 6.028690 3.201511 2.202032 1.089301 4.253144 4.116028 2.704736 4.208331 5.333597 4.236453 6.369342 5.472971 4.904177 6.406824 6.618726 2.800466 0.000000 5.666034 8.646757 2.725028 2.088206 4.219592 5.513051 5.627065 2.827648 2.176505 1.093775 3.299514 4.225925 3.480518 4.712959 5.342582 4.763025 6.601920 6.135698 4.334039 6.917033 6.163013 2.403721 1.791450 0.000000 2.803106 6.859703 2.602657 3.358495 2.069031 2.560532 4.240762 2.181474 3.953126 4.086197 1.086644 2.889751 4.985899 5.330057 3.128245 4.056951 4.387180 5.095799 3.342850 5.212178 3.805005 4.407977 5.113975 4.097579 0.000000 4.307210 7.864961 2.633358 2.565996 2.084331 3.280125 4.005540 2.143400 3.480114 3.052018 1.089500 3.470484 4.801781 5.576665 4.279260 4.345574 5.585008 5.632255 2.766111 6.136994 4.157059 3.865494 4.046750 2.717694 1.775650 0.000000 5.684466 7.655764 3.384075 3.681255 6.429459 7.328515 7.840790 4.037316 2.123008 2.846650 5.441909 4.456183 1.095293 2.167728 5.164631 4.789406 6.009318 5.693376 6.789623 6.225394 8.072729 2.456834 2.625528 3.691403 5.930203 5.518696 0.000000 4.576757 5.970423 2.778728 2.769560 5.248709 5.962986 6.539708 2.942465 2.149711 2.701129 4.481654 2.900458 1.094663 2.164616 3.661519 3.091103 4.398759 3.938137 5.647225 4.496899 6.649153 3.062266 2.716418 3.765766 4.984487 4.863186 1.760142 0.000000 4.857411 6.591112 3.975616 5.048096 7.145805 7.665051 8.703607 4.743568 3.492477 4.717891 6.150702 4.530610 2.171915 1.093190 4.547521 5.023696 5.023284 5.474458 7.824634 5.453209 8.555482 3.814162 4.830598 5.604984 6.275620 6.566168 2.503935 2.510585 0.000000 3.140440 6.038128 2.668714 4.252983 5.804712 6.238115 7.569004 3.515185 2.828072 4.175229 4.737213 3.343333 2.173137 1.092821 3.145221 4.241162 3.895616 4.843420 6.684243 4.671921 7.264865 3.229406 4.670333 4.949556 4.679069 5.248092 3.078835 2.514544 1.767867 0.000000 4.596562 7.721376 3.281356 4.895866 6.886051 7.550287 8.718364 4.467210 2.798521 4.267694 5.645050 4.758043 2.176900 1.094830 4.811971 5.609310 5.655890 6.365008 7.672157 6.362932 8.586283 2.643244 4.620498 4.885429 5.663183 5.849034 2.532846 3.079958 1.769699 1.769150 0.000000 4.913825 4.864272 3.859651 2.288752 3.437245 3.927933 3.821897 2.697459 4.059525 3.527663 3.648750 2.139504 4.055065 5.034568 3.368545 1.080657 3.857230 2.134379 3.360736 3.365386 4.086342 5.136443 3.654406 4.332676 4.423998 4.277606 4.694148 3.153724 5.427628 4.826759 5.957939 0.000000 2.784959 2.862225 5.067121 5.812126 5.462038 4.893555 6.586042 4.736116 6.042781 6.728512 5.290417 3.418498 5.716499 5.247318 2.152792 3.857853 1.081278 3.403112 6.421496 2.153954 5.671806 6.804626 7.317010 7.474189 4.945534 6.333104 6.739362 5.228900 5.423883 4.272006 6.030012 4.938496 0.000000 5.624035 2.879975 5.706940 4.679274 5.117171 4.966010 5.037273 4.683488 6.034498 5.843584 5.551824 3.418929 5.575340 6.113425 3.861966 2.152448 3.403563 1.082007 5.141408 2.154525 4.896783 7.116101 5.891755 6.733350 6.032595 6.407633 6.234996 4.531989 6.151630 5.741610 7.177093 2.464096 4.299161 0.000000 6.063490 7.725817 4.539615 2.843838 2.130064 3.236710 2.153099 3.365453 4.963208 3.839926 2.840852 4.095498 5.926437 7.059447 5.266319 4.080468 6.211561 5.222057 1.077594 6.173249 3.156928 5.664878 4.301531 3.711915 3.822372 2.733292 6.476700 5.543584 7.836886 6.840477 7.614831 3.505773 7.159476 5.584039 0.000000 5.876311 6.047690 6.478531 5.633206 3.136100 2.099254 2.154135 5.197707 7.507328 7.017459 4.477766 4.761989 8.085115 8.668727 5.043519 4.618966 5.237344 4.812229 3.141921 5.117736 1.078843 8.348942 7.615625 7.227685 4.656175 5.190910 8.968447 7.463047 9.277934 7.984720 9.407328 4.806363 5.825678 5.133158 4.170024 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2946267 0.2512498 0.1793871 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= 586 586 586 586 586 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2064.3653389551 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0465888507 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2069.1758876635 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0473316601 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2067.5170298714 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0471926171 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2068.7056170485 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0473774196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2068.8657643886 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472778345 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2069.2263657482 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472287192 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2068.7956785775 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472104916 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2067.2471349282 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0470674492 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2066.6396661907 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0470096993 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2066.2903303799 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0469570354 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2065.8480667699 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0469099929 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2065.5127877796 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0468732709 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2065.4443697833 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0468686385 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2065.8475186078 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0469099365 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2065.4990944615 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0468712444 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.31D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.37D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44108315639 -1777.64195986747 -0.200876711078 -1777.90658064225 -0.264620774785 -1777.92053778368 -0.013957141429 -1777.93158349583 -0.011045712153 -1777.93200602765 -0.000422531818 -1777.93205158820 -0.000045560550 -1777.93205459317 -0.000003004966 -1777.93205483876 -0.000000245593 -1777.93205486268 -0.000000023922 -1777.93205486513 -0.000000002446 -1777.93205486524 -0.000000000110 -1777.93205486536 -0.000000000126 -1777.93205486508 0.000000000278 -1777.93205487 14 1.772921064300e+03 -8.369671970576e+03 2.727074795206e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.53076299e+00 -7.84095739e-01 -1.11186680e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005824928 0.001507255 -0.014292183 0.012713972 0.008206775 0.001057131 -0.006656648 0.001595099 -0.014187881 0.005619250 -0.009753000 0.010804715 -0.013118529 -0.001606302 0.001061737 0.006861343 0.009231267 -0.015158002 0.009510745 -0.007684279 0.008844603 0.010206974 -0.002038613 -0.005172214 -0.009236893 0.004609910 0.008146027 -0.011137649 0.001238514 0.006748242 -0.007084969 -0.002075362 -0.006155207 0.000518633 0.000862321 0.001410995 0.001309742 0.002753031 0.003435049 0.000004942 0.003171452 -0.002820664 0.002435893 0.000817865 0.004851885 -0.000449234 -0.002064111 0.004766308 0.002042309 0.003238446 -0.003467065 0.001570546 -0.001226796 0.004697943 -0.012613114 -0.005544632 0.009535989 -0.006386886 -0.004076097 -0.001021415 0.018715840 -0.001692067 -0.002788975 0.000512140 -0.000349864 -0.001086338 0.001292633 0.000520641 0.000055424 0.000386109 -0.001433773 -0.001345334 0.000379053 0.001758326 0.000573753 -0.000495247 0.001340519 0.002352458 -0.001178937 -0.000278306 0.001137134 0.001123183 -0.001843206 -0.000721770 0.000476938 0.001676522 0.000792092 0.001102377 -0.001238551 -0.000831081 -0.001689176 -0.000515370 -0.000546166 -0.001628001 -0.000999706 -0.000461253 0.000108976 0.000320863 -0.000348311 0.000981889 0.000392421 0.000678699 -0.000910909 0.001078136 -0.000365377 0.000537632 0.000100673 -0.000180949 0.018715840 0.005440637 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93727213924 -1777.93730944874 -0.000037309504 -1777.93730957433 -0.000000125582 -1777.93730987942 -0.000000305097 -1777.93730989568 -0.000000016255 -1777.93730990119 -0.000000005507 -1777.93730990182 -0.000000000633 -1777.93730990164 0.000000000181 -1777.93730990164 -0.000000000001 -1777.93730990162 0.000000000022 -1777.93730990 10 1.772229578744e+03 -8.316654082112e+03 2.701028573616e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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) PT80635.800S Wed Jul 14 14:01:00 2021 -2.56252359e+00 -1.17944077e+00 -1.06477254e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9373099 4.274E-9 1.086E-5 8.109264,-7.9647316,-0.1445324,7.5479096,-6.8970239,2.4749583 C01 [X(C14H15Cl2N3O2)] -2.7143472 0.3004106 1.2780536 0.000006372 -0.000015726 0.000005359 -0.000000737 -0.000004784 -0.000005591 -0.000004633 0.000000844 -0.000001322 -0.000010338 0.000008752 -0.000020089 -0.000012706 0.000016911 -0.000005615 0.000000735 0.000027498 -0.000007219 0.000011439 0.000018984 0.000035484 -0.000000390 -0.000006185 0.000030596 0.000001608 0.000006198 -0.000027088 -0.000001079 -0.000009151 0.000014487 -0.000002437 -0.000014088 -0.000002329 0.000020042 0.000003662 -0.000004533 0.000003751 0.000007585 0.000005165 0.000000474 0.000000615 -0.000012091 0.000001037 -0.000003011 -0.000014040 -0.000001403 0.000001183 0.000003845 -0.000000122 -0.000007923 0.000005130 -0.000003189 -0.000001707 -0.000003799 -0.000032045 -0.000033538 0.000020029 0.000008889 0.000008371 -0.000007689 0.000016505 -0.000035086 -0.000008322 -0.000000881 -0.000000267 0.000005323 -0.000003506 0.000010557 -0.000000502 -0.000003222 0.000007507 0.000002074 -0.000000345 -0.000002358 0.000008537 0.000001844 -0.000002673 0.000007897 0.000002526 0.000005570 -0.000007569 0.000005510 0.000000333 -0.000003541 0.000002245 0.000002053 -0.000007279 -0.000003023 -0.000000677 -0.000000932 0.000003203 0.000000191 -0.000010322 0.000000179 0.000006471 -0.000001635 -0.000000052 -0.000003850 -0.000008666 0.000000954 0.000003449 -0.000001882 -0.000002508 0.000006767 0.000010119 -0.000004696 -0.000002476 0.000008009 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-NIOBIO PAULAPLA Optimization etaconazole_RR CONF3 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RR CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7654 1.7622 1.4184 1.4536 1.4252 1.4429 1.3637 1.4537 1.3444 1.3205 1.3269 1.3628 1.5443 1.5333 1.5202 1.5259 1.0909 1.0893 1.0938 1.0866 1.0895 1.3999 1.3985 1.528 1.0953 1.0947 1.0932 1.0928 1.0948 1.3926 1.39 1.0807 1.3881 1.0813 1.3884 1.082 1.0776 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.119 107.9789 121.6482 109.4312 128.1486 102.6462 102.668 106.6772 106.8155 112.9109 109.0358 108.7882 112.4009 100.5645 112.0199 105.9034 114.2579 112.4527 110.9217 102.489 107.8433 110.0552 114.0841 111.707 110.2913 111.4913 108.1994 109.2447 110.8268 107.6878 109.365 123.4984 119.3143 117.1365 112.9731 107.035 109.1287 110.358 110.1493 106.9763 110.8162 110.9359 111.1153 107.9418 107.9603 107.9379 122.3141 115.6843 121.9923 122.264 118.7533 118.9825 118.614 120.4413 120.9432 118.5058 120.5785 120.9156 110.4012 122.773 126.8202 118.8828 119.6529 121.4636 114.841 121.7463 123.4112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 15.9418 132.4436 -103.5054 -32.6651 89.0867 -149.8657 9.05 -105.9631 131.1354 -28.8674 -149.557 90.0886 171.6864 0.9809 -95.9074 26.2117 145.1904 72.9251 -164.9558 -45.9771 -1.1977 179.6056 -171.1287 9.6745 -0.4755 179.0934 0.8396 179.9959 -0.2096 -179.7705 175.6063 55.0155 -64.5673 -69.4699 169.9392 50.3564 51.2422 -69.3486 171.0686 -49.2848 133.3839 -167.5058 15.1629 71.6396 -105.6917 36.7092 152.9902 -81.08 -83.448 32.8329 158.7628 148.9609 -94.7582 31.1717 55.4013 177.075 -67.4895 168.9276 -69.3986 46.0368 -62.7013 58.9724 174.4078 -0.3716 -179.2136 177.0137 -1.8283 178.7146 -1.4131 1.2151 -178.9125 177.9218 -62.1899 57.8917 58.1403 178.0286 -61.8898 -59.7568 60.1316 -179.7868 -177.7599 1.8084 1.1542 -179.2775 0.0523 179.9722 -179.8197 0.1002 179.895 0.2022 0.329 -179.3638 179.5208 -0.7887 -0.3988 179.2916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00243 0.00283 0.00348 0.00404 0.00498 0.00759 0.00793 0.00881 0.01187 0.01691 0.01764 0.02040 0.02403 0.02422 0.02480 0.02681 0.02972 0.03428 0.03517 0.03636 0.03802 0.03923 0.04218 0.04373 0.04478 0.04544 0.05040 0.05238 0.05716 0.05940 0.06010 0.06551 0.07075 0.07230 0.08014 0.08832 0.09125 0.09577 0.10544 0.10910 0.11086 0.11269 0.11763 0.11865 0.11938 0.12040 0.12261 0.13441 0.14153 0.14653 0.15345 0.15396 0.15741 0.17527 0.18260 0.19354 0.19871 0.20143 0.20589 0.21364 0.22342 0.22762 0.23693 0.24382 0.25242 0.25275 0.25397 0.26188 0.27444 0.28147 0.28604 0.29910 0.30889 0.31351 0.32692 0.32991 0.33158 0.33373 0.33570 0.33600 0.34173 0.34274 0.34551 0.34717 0.35326 0.35986 0.36207 0.36413 0.36563 0.37136 0.37498 0.38001 0.38595 0.39961 0.41992 0.42937 0.45209 0.46458 0.48901 0.50340 0.53069 0.55048 Angle between quadratic step and forces= 63.94 degrees. 1 2 0.00052653 0.00000014 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33620 3.32998 2.68043 2.74695 2.69324 2.72663 2.57700 2.74716 2.54062 2.49543 2.50753 2.57532 2.91825 2.89761 2.87269 2.88347 2.06158 2.05848 2.06693 2.05346 2.05886 2.64544 2.64272 2.88757 2.06980 2.06861 2.06583 2.06513 2.06893 2.63172 2.62671 2.04215 2.62314 2.04332 2.62366 2.04470 2.03636 2.03872 1.88703 1.88459 2.12316 1.90993 2.23661 1.79151 1.79189 1.86187 1.86428 1.97067 1.90303 1.89871 1.96177 1.75518 1.95512 1.84836 1.99418 1.96267 1.93595 1.78877 1.88222 1.92083 1.99114 1.94966 1.92495 1.94589 1.88843 1.90668 1.93429 1.87951 1.90878 2.15545 2.08243 2.04442 1.97175 1.86811 1.90466 1.92611 1.92247 1.86709 1.93411 1.93620 1.93933 1.88394 1.88426 1.88387 2.13478 2.01907 2.12917 2.13391 2.07264 2.07664 2.07021 2.10210 2.11086 2.06832 2.10449 2.11038 1.92686 2.14279 2.21343 2.07490 2.08834 2.11994 2.00435 2.12487 2.15393 0.27824 2.31158 -1.80651 -0.57011 1.55486 -2.61565 0.15795 -1.84941 2.28874 -0.50383 -2.61026 1.57234 2.99649 0.01712 -1.67390 0.45748 2.53405 1.27278 -2.87902 -0.80245 -0.02090 3.13471 -2.98676 0.16885 -0.00830 3.12577 0.01465 3.14152 -0.00366 -3.13759 3.06491 0.96020 -1.12691 -1.21248 2.96600 0.87889 0.89435 -1.21036 2.98571 -0.86018 2.32799 -2.92353 0.26464 1.25035 -1.84467 0.64070 2.67018 -1.41511 -1.45644 0.57304 2.77093 2.59986 -1.65384 0.54405 0.96693 3.09054 -1.17791 2.94834 -1.21123 0.80349 -1.09434 1.02926 3.04399 -0.00649 -3.12787 3.08947 -0.03191 3.11916 -0.02466 0.02121 -3.12261 3.10532 -1.08542 1.01040 1.01474 3.10718 -1.08018 -1.04295 1.04949 -3.13787 -3.10250 0.03156 0.02014 -3.12898 0.00091 3.14111 -3.13845 0.00175 3.13976 0.00353 0.00574 -3.13049 3.13323 -0.01377 -0.00696 3.12923 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 0.00002 0.00000 0.00000 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -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 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00000 -0.00002 -0.00003 -0.00000 0.00003 0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00002 -0.00000 -0.00005 -0.00004 -0.00007 -0.00019 -0.00008 0.00009 0.00012 -0.00000 -0.00012 -0.00008 -0.00015 -0.00000 0.00006 0.00020 0.00021 0.00025 0.00013 0.00014 0.00019 0.00009 -0.00014 0.00015 -0.00008 -0.00019 0.00001 -0.00019 0.00005 0.00024 0.00004 -0.00009 -0.00011 -0.00016 -0.00012 -0.00014 -0.00019 0.00001 -0.00001 -0.00006 -0.00030 -0.00065 -0.00028 -0.00063 -0.00034 -0.00069 0.00012 0.00010 0.00012 0.00013 0.00012 0.00014 0.00020 0.00018 0.00020 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00011 -0.00011 -0.00011 -0.00032 -0.00040 0.00003 -0.00005 0.00033 0.00028 0.00001 -0.00005 -0.00013 -0.00014 -0.00016 -0.00013 -0.00014 -0.00016 -0.00016 -0.00017 -0.00019 -0.00003 0.00001 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2.05885 2.64545 2.64270 2.88757 2.06979 2.06862 2.06583 2.06512 2.06893 2.63172 2.62671 2.04214 2.62314 2.04333 2.62368 2.04470 2.03635 2.03871 1.88699 1.88461 2.12318 1.90996 2.23656 1.79150 1.79191 1.86186 1.86427 1.97055 1.90300 1.89880 1.96184 1.75518 1.95515 1.84844 1.99407 1.96265 1.93598 1.78870 1.88225 1.92086 1.99112 1.94965 1.92498 1.94583 1.88848 1.90666 1.93431 1.87950 1.90881 2.15542 2.08247 2.04442 1.97175 1.86811 1.90463 1.92612 1.92248 1.86711 1.93409 1.93617 1.93935 1.88395 1.88428 1.88386 2.13477 2.01909 2.12917 2.13390 2.07263 2.07665 2.07022 2.10207 2.11087 2.06834 2.10449 2.11036 1.92684 2.14279 2.21346 2.07492 2.08835 2.11991 2.00435 2.12486 2.15395 0.27823 2.31153 -1.80655 -0.57019 1.55467 -2.61573 0.15804 -1.84929 2.28874 -0.50395 -2.61034 1.57219 2.99649 0.01718 -1.67370 0.45769 2.53430 1.27292 -2.87888 -0.80226 -0.02081 3.13457 -2.98661 0.16877 -0.00849 3.12578 0.01446 3.14157 -0.00342 -3.13755 3.06482 0.96009 -1.12707 -1.21260 2.96585 0.87870 0.89436 -1.21037 2.98566 -0.86048 2.32733 -2.92381 0.26401 1.25001 -1.84536 0.64081 2.67028 -1.41499 -1.45631 0.57316 2.77107 2.60006 -1.65366 0.54425 0.96696 3.09057 -1.17788 2.94832 -1.21125 0.80348 -1.09446 1.02915 3.04389 -0.00681 -3.12826 3.08950 -0.03196 3.11949 -0.02439 0.02121 -3.12267 3.10519 -1.08556 1.01024 1.01461 3.10704 -1.08034 -1.04311 1.04932 -3.13806 -3.10253 0.03158 0.02018 -3.12890 0.00096 3.14110 -3.13834 0.00180 3.13977 0.00354 0.00571 -3.13052 3.13318 -0.01382 -0.00696 3.12923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.002639 0.000527 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.386835e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2065.4990944615 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0468712444 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.381126 0.000000 3.043904 6.804861 0.000000 4.585785 6.662480 2.281094 0.000000 4.240345 6.549183 3.677199 2.971002 0.000000 4.125159 5.935388 4.512770 4.073448 1.363688 0.000000 6.108072 6.828562 5.633699 4.234464 2.193628 2.261207 0.000000 3.197057 6.093955 1.418420 1.425201 2.478517 3.352025 4.275620 0.000000 4.333901 7.441819 1.453624 2.311150 4.671041 5.660742 6.381154 2.325377 0.000000 5.198827 7.752330 2.287835 1.442869 4.162199 5.346506 5.539207 2.320031 1.520161 0.000000 3.456008 6.827446 2.379922 2.419020 1.453734 2.460360 3.602815 1.544272 3.495696 3.279273 0.000000 2.778271 4.561480 2.460991 2.406246 2.918981 3.223765 4.327676 1.533350 3.301974 3.493198 2.557476 0.000000 4.600123 6.830769 2.470731 3.085389 5.590697 6.398139 7.118041 3.137323 1.525869 2.558344 4.580365 3.464645 0.000000 4.167697 6.716708 2.959137 4.293746 6.326031 6.925541 8.023645 3.888952 2.546214 3.907944 5.224781 3.929484 1.528038 0.000000 1.765440 4.011746 3.041235 3.728816 3.681128 3.557758 5.162937 2.584630 4.094047 4.651353 3.275547 1.399905 4.093313 4.030602 0.000000 4.046355 4.015641 3.613405 2.701489 3.404469 3.624189 4.093076 2.531126 4.081345 3.927930 3.513364 1.398465 3.973527 4.649026 2.387742 0.000000 2.680943 2.719373 4.376667 4.834207 4.663426 4.235901 5.739161 3.867124 5.287696 5.824109 4.542130 2.442334 4.994206 4.782340 1.392648 2.776587 0.000000 4.542456 2.730131 4.799152 4.082620 4.437377 4.283170 4.774594 3.830181 5.281521 5.257769 4.714216 2.441953 4.902542 5.329621 2.779997 1.389994 2.422043 0.000000 5.482338 7.028292 4.518230 3.118131 1.344436 2.210655 1.326930 3.226862 5.209597 4.329144 2.517020 3.670034 6.095184 7.061886 4.672290 3.699271 5.526200 4.711530 0.000000 3.982178 1.762152 5.084310 4.952772 4.963687 4.544796 5.552759 4.331832 5.770317 6.055143 5.117084 2.799378 5.327574 5.365560 2.391212 2.387827 1.388105 1.388383 5.524392 0.000000 5.340780 6.130659 5.555206 4.637617 2.095692 1.320526 1.362802 4.255245 6.543636 5.994929 3.490316 4.029915 7.215530 7.885501 4.515293 3.992053 4.964292 4.475626 2.100265 4.932999 0.000000 4.822489 8.406785 2.042608 3.239176 5.388761 6.414132 7.204549 3.190110 1.090939 2.183527 4.086269 4.273290 2.169625 2.830528 4.916591 5.150318 6.146116 6.340913 5.971597 6.748178 7.365036 0.000000 6.071260 8.016389 3.246746 2.057096 4.954877 6.121055 6.028690 3.201511 2.202032 1.089301 4.253144 4.116028 2.704736 4.208331 5.333597 4.236453 6.369342 5.472971 4.904177 6.406824 6.618726 2.800466 0.000000 5.666034 8.646757 2.725028 2.088206 4.219592 5.513051 5.627065 2.827648 2.176505 1.093775 3.299514 4.225925 3.480518 4.712959 5.342582 4.763025 6.601920 6.135698 4.334039 6.917033 6.163013 2.403721 1.791450 0.000000 2.803106 6.859703 2.602657 3.358495 2.069031 2.560532 4.240762 2.181474 3.953126 4.086197 1.086644 2.889751 4.985899 5.330057 3.128245 4.056951 4.387180 5.095799 3.342850 5.212178 3.805005 4.407977 5.113975 4.097579 0.000000 4.307210 7.864961 2.633358 2.565996 2.084331 3.280125 4.005540 2.143400 3.480114 3.052018 1.089500 3.470484 4.801781 5.576665 4.279260 4.345574 5.585008 5.632255 2.766111 6.136994 4.157059 3.865494 4.046750 2.717694 1.775650 0.000000 5.684466 7.655764 3.384075 3.681255 6.429459 7.328515 7.840790 4.037316 2.123008 2.846650 5.441909 4.456183 1.095293 2.167728 5.164631 4.789406 6.009318 5.693376 6.789623 6.225394 8.072729 2.456834 2.625528 3.691403 5.930203 5.518696 0.000000 4.576757 5.970423 2.778728 2.769560 5.248709 5.962986 6.539708 2.942465 2.149711 2.701129 4.481654 2.900458 1.094663 2.164616 3.661519 3.091103 4.398759 3.938137 5.647225 4.496899 6.649153 3.062266 2.716418 3.765766 4.984487 4.863186 1.760142 0.000000 4.857411 6.591112 3.975616 5.048096 7.145805 7.665051 8.703607 4.743568 3.492477 4.717891 6.150702 4.530610 2.171915 1.093190 4.547521 5.023696 5.023284 5.474458 7.824634 5.453209 8.555482 3.814162 4.830598 5.604984 6.275620 6.566168 2.503935 2.510585 0.000000 3.140440 6.038128 2.668714 4.252983 5.804712 6.238115 7.569004 3.515185 2.828072 4.175229 4.737213 3.343333 2.173137 1.092821 3.145221 4.241162 3.895616 4.843420 6.684243 4.671921 7.264865 3.229406 4.670333 4.949556 4.679069 5.248092 3.078835 2.514544 1.767867 0.000000 4.596562 7.721376 3.281356 4.895866 6.886051 7.550287 8.718364 4.467210 2.798521 4.267694 5.645050 4.758043 2.176900 1.094830 4.811971 5.609310 5.655890 6.365008 7.672157 6.362932 8.586283 2.643244 4.620498 4.885429 5.663183 5.849034 2.532846 3.079958 1.769699 1.769150 0.000000 4.913825 4.864272 3.859651 2.288752 3.437245 3.927933 3.821897 2.697459 4.059525 3.527663 3.648750 2.139504 4.055065 5.034568 3.368545 1.080657 3.857230 2.134379 3.360736 3.365386 4.086342 5.136443 3.654406 4.332676 4.423998 4.277606 4.694148 3.153724 5.427628 4.826759 5.957939 0.000000 2.784959 2.862225 5.067121 5.812126 5.462038 4.893555 6.586042 4.736116 6.042781 6.728512 5.290417 3.418498 5.716499 5.247318 2.152792 3.857853 1.081278 3.403112 6.421496 2.153954 5.671806 6.804626 7.317010 7.474189 4.945534 6.333104 6.739362 5.228900 5.423883 4.272006 6.030012 4.938496 0.000000 5.624035 2.879975 5.706940 4.679274 5.117171 4.966010 5.037273 4.683488 6.034498 5.843584 5.551824 3.418929 5.575340 6.113425 3.861966 2.152448 3.403563 1.082007 5.141408 2.154525 4.896783 7.116101 5.891755 6.733350 6.032595 6.407633 6.234996 4.531989 6.151630 5.741610 7.177093 2.464096 4.299161 0.000000 6.063490 7.725817 4.539615 2.843838 2.130064 3.236710 2.153099 3.365453 4.963208 3.839926 2.840852 4.095498 5.926437 7.059447 5.266319 4.080468 6.211561 5.222057 1.077594 6.173249 3.156928 5.664878 4.301531 3.711915 3.822372 2.733292 6.476700 5.543584 7.836886 6.840477 7.614831 3.505773 7.159476 5.584039 0.000000 5.876311 6.047690 6.478531 5.633206 3.136100 2.099254 2.154135 5.197707 7.507328 7.017459 4.477766 4.761989 8.085115 8.668727 5.043519 4.618966 5.237344 4.812229 3.141921 5.117736 1.078843 8.348942 7.615625 7.227685 4.656175 5.190910 8.968447 7.463047 9.277934 7.984720 9.407328 4.806363 5.825678 5.133158 4.170024 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2946267 0.2512498 0.1793871 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.31D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.37D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93730990179 -1777.93730990 1 1.772229578452e+03 -8.316654083010e+03 2.701028574807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1840250880 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= 830000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.27D+02 5.52D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 3.41D+01 1.13D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 2.56D-01 4.20D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.53D-03 3.47D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 5.82D-06 2.28D-04. 100 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.46D-08 1.06D-05. 46 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.25D-11 3.48D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.68D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 689 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.152 -4.027 253.726 -7.081 -31.022 296.864 354.356 -4.957 259.180 -9.776 -40.167 329.565 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT56021.900S Wed Jul 14 15:57:50 2021 -2.56252362e+00 -1.17944085e+00 -1.06477257e+00 3.39151845e+02 -4.02655766e+00 2.53725537e+02 -7.08061476e+00 -3.10219288e+01 2.96864418e+02 -4.2497 -0.0025 -0.0023 -0.0022 5.6813 12.2810 25.5512 32.1010 45.5258 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4597 32.0654 45.5094 53.1975 65.2139 83.1549 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0.000000333 -0.000003540 0.000002245 0.000002053 -0.000007279 -0.000003023 -0.000000677 -0.000000933 0.000003204 0.000000191 -0.000010322 0.000000178 0.000006471 -0.000001636 -0.000000053 -0.000003849 -0.000008670 0.000000952 0.000003449 -0.000001885 -0.000002510 0.000006766 0.000010120 -0.000004693 -0.000002476 0.000008008 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF3/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RR CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2065.4990944615 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0468712444 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381126 0.000000 3.043904 6.804861 0.000000 4.585785 6.662480 2.281094 0.000000 4.240345 6.549183 3.677199 2.971002 0.000000 4.125159 5.935388 4.512770 4.073448 1.363688 0.000000 6.108072 6.828562 5.633699 4.234464 2.193628 2.261207 0.000000 3.197057 6.093955 1.418420 1.425201 2.478517 3.352025 4.275620 0.000000 4.333901 7.441819 1.453624 2.311150 4.671041 5.660742 6.381154 2.325377 0.000000 5.198827 7.752330 2.287835 1.442869 4.162199 5.346506 5.539207 2.320031 1.520161 0.000000 3.456008 6.827446 2.379922 2.419020 1.453734 2.460360 3.602815 1.544272 3.495696 3.279273 0.000000 2.778271 4.561480 2.460991 2.406246 2.918981 3.223765 4.327676 1.533350 3.301974 3.493198 2.557476 0.000000 4.600123 6.830769 2.470731 3.085389 5.590697 6.398139 7.118041 3.137323 1.525869 2.558344 4.580365 3.464645 0.000000 4.167697 6.716708 2.959137 4.293746 6.326031 6.925541 8.023645 3.888952 2.546214 3.907944 5.224781 3.929484 1.528038 0.000000 1.765440 4.011746 3.041235 3.728816 3.681128 3.557758 5.162937 2.584630 4.094047 4.651353 3.275547 1.399905 4.093313 4.030602 0.000000 4.046355 4.015641 3.613405 2.701489 3.404469 3.624189 4.093076 2.531126 4.081345 3.927930 3.513364 1.398465 3.973527 4.649026 2.387742 0.000000 2.680943 2.719373 4.376667 4.834207 4.663426 4.235901 5.739161 3.867124 5.287696 5.824109 4.542130 2.442334 4.994206 4.782340 1.392648 2.776587 0.000000 4.542456 2.730131 4.799152 4.082620 4.437377 4.283170 4.774594 3.830181 5.281521 5.257769 4.714216 2.441953 4.902542 5.329621 2.779997 1.389994 2.422043 0.000000 5.482338 7.028292 4.518230 3.118131 1.344436 2.210655 1.326930 3.226862 5.209597 4.329144 2.517020 3.670034 6.095184 7.061886 4.672290 3.699271 5.526200 4.711530 0.000000 3.982178 1.762152 5.084310 4.952772 4.963687 4.544796 5.552759 4.331832 5.770317 6.055143 5.117084 2.799378 5.327574 5.365560 2.391212 2.387827 1.388105 1.388383 5.524392 0.000000 5.340780 6.130659 5.555206 4.637617 2.095692 1.320526 1.362802 4.255245 6.543636 5.994929 3.490316 4.029915 7.215530 7.885501 4.515293 3.992053 4.964292 4.475626 2.100265 4.932999 0.000000 4.822489 8.406785 2.042608 3.239176 5.388761 6.414132 7.204549 3.190110 1.090939 2.183527 4.086269 4.273290 2.169625 2.830528 4.916591 5.150318 6.146116 6.340913 5.971597 6.748178 7.365036 0.000000 6.071260 8.016389 3.246746 2.057096 4.954877 6.121055 6.028690 3.201511 2.202032 1.089301 4.253144 4.116028 2.704736 4.208331 5.333597 4.236453 6.369342 5.472971 4.904177 6.406824 6.618726 2.800466 0.000000 5.666034 8.646757 2.725028 2.088206 4.219592 5.513051 5.627065 2.827648 2.176505 1.093775 3.299514 4.225925 3.480518 4.712959 5.342582 4.763025 6.601920 6.135698 4.334039 6.917033 6.163013 2.403721 1.791450 0.000000 2.803106 6.859703 2.602657 3.358495 2.069031 2.560532 4.240762 2.181474 3.953126 4.086197 1.086644 2.889751 4.985899 5.330057 3.128245 4.056951 4.387180 5.095799 3.342850 5.212178 3.805005 4.407977 5.113975 4.097579 0.000000 4.307210 7.864961 2.633358 2.565996 2.084331 3.280125 4.005540 2.143400 3.480114 3.052018 1.089500 3.470484 4.801781 5.576665 4.279260 4.345574 5.585008 5.632255 2.766111 6.136994 4.157059 3.865494 4.046750 2.717694 1.775650 0.000000 5.684466 7.655764 3.384075 3.681255 6.429459 7.328515 7.840790 4.037316 2.123008 2.846650 5.441909 4.456183 1.095293 2.167728 5.164631 4.789406 6.009318 5.693376 6.789623 6.225394 8.072729 2.456834 2.625528 3.691403 5.930203 5.518696 0.000000 4.576757 5.970423 2.778728 2.769560 5.248709 5.962986 6.539708 2.942465 2.149711 2.701129 4.481654 2.900458 1.094663 2.164616 3.661519 3.091103 4.398759 3.938137 5.647225 4.496899 6.649153 3.062266 2.716418 3.765766 4.984487 4.863186 1.760142 0.000000 4.857411 6.591112 3.975616 5.048096 7.145805 7.665051 8.703607 4.743568 3.492477 4.717891 6.150702 4.530610 2.171915 1.093190 4.547521 5.023696 5.023284 5.474458 7.824634 5.453209 8.555482 3.814162 4.830598 5.604984 6.275620 6.566168 2.503935 2.510585 0.000000 3.140440 6.038128 2.668714 4.252983 5.804712 6.238115 7.569004 3.515185 2.828072 4.175229 4.737213 3.343333 2.173137 1.092821 3.145221 4.241162 3.895616 4.843420 6.684243 4.671921 7.264865 3.229406 4.670333 4.949556 4.679069 5.248092 3.078835 2.514544 1.767867 0.000000 4.596562 7.721376 3.281356 4.895866 6.886051 7.550287 8.718364 4.467210 2.798521 4.267694 5.645050 4.758043 2.176900 1.094830 4.811971 5.609310 5.655890 6.365008 7.672157 6.362932 8.586283 2.643244 4.620498 4.885429 5.663183 5.849034 2.532846 3.079958 1.769699 1.769150 0.000000 4.913825 4.864272 3.859651 2.288752 3.437245 3.927933 3.821897 2.697459 4.059525 3.527663 3.648750 2.139504 4.055065 5.034568 3.368545 1.080657 3.857230 2.134379 3.360736 3.365386 4.086342 5.136443 3.654406 4.332676 4.423998 4.277606 4.694148 3.153724 5.427628 4.826759 5.957939 0.000000 2.784959 2.862225 5.067121 5.812126 5.462038 4.893555 6.586042 4.736116 6.042781 6.728512 5.290417 3.418498 5.716499 5.247318 2.152792 3.857853 1.081278 3.403112 6.421496 2.153954 5.671806 6.804626 7.317010 7.474189 4.945534 6.333104 6.739362 5.228900 5.423883 4.272006 6.030012 4.938496 0.000000 5.624035 2.879975 5.706940 4.679274 5.117171 4.966010 5.037273 4.683488 6.034498 5.843584 5.551824 3.418929 5.575340 6.113425 3.861966 2.152448 3.403563 1.082007 5.141408 2.154525 4.896783 7.116101 5.891755 6.733350 6.032595 6.407633 6.234996 4.531989 6.151630 5.741610 7.177093 2.464096 4.299161 0.000000 6.063490 7.725817 4.539615 2.843838 2.130064 3.236710 2.153099 3.365453 4.963208 3.839926 2.840852 4.095498 5.926437 7.059447 5.266319 4.080468 6.211561 5.222057 1.077594 6.173249 3.156928 5.664878 4.301531 3.711915 3.822372 2.733292 6.476700 5.543584 7.836886 6.840477 7.614831 3.505773 7.159476 5.584039 0.000000 5.876311 6.047690 6.478531 5.633206 3.136100 2.099254 2.154135 5.197707 7.507328 7.017459 4.477766 4.761989 8.085115 8.668727 5.043519 4.618966 5.237344 4.812229 3.141921 5.117736 1.078843 8.348942 7.615625 7.227685 4.656175 5.190910 8.968447 7.463047 9.277934 7.984720 9.407328 4.806363 5.825678 5.133158 4.170024 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2946267 0.2512498 0.1793871 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.31D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.37D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93730990165 -1777.93730990 1 1.772229579026e+03 -8.316654084004e+03 2.701028575227e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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. PT507.200S Wed Jul 14 15:58:57 2021 GINC-NIOBIO PAULAPLA 14-Jul-2021 0 Wavefunction etaconazole_RRCONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9373099 RMSD=4.149e-09 Dipole=-2.7143473,0.3004105,1.2780535 Quadrupole=8.1092636,-7.9647309,-0.1445327,7.5479086,-6.8970253,2.4749578 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.4499600217 1.019151454 -2.5352142388 0 3.7689998337 2.7292034851 0.3340390952 0 -2.4379175649 0.0504639329 -0.4435592508 0 -1.6275536405 -1.0314638457 1.3938661631 0 0.0816321047 -2.627900749 -0.4383247176 0 1.258163617 -2.4527894217 -1.1052236647 0 1.5738448595 -3.7242870017 0.7377888806 0 -1.3046291204 -0.6355148588 0.0633994136 0 -3.2917798402 0.4038251167 0.6785272564 0 -3.0302585515 -0.770085815 1.6082733664 0 -1.1201391285 -1.8977155418 -0.8069963042 0 -0.0450836286 0.2381894369 0.1001153295 0 -2.9283461843 1.763483696 1.26803508 0 -2.9450901887 2.8864781522 0.2319343556 0 0.4001826335 0.9979767597 -0.9880918206 0 0.7460025765 0.2509166981 1.2532521322 0 1.5584714789 1.7686183155 -0.9252587379 0 1.9137073559 0.9994843146 1.3437795833 0 0.296693493 -3.3727371049 0.6600716992 0 2.3006165113 1.7588511793 0.2477546213 0 2.114332451 -3.132470354 -0.3644156817 0 -4.3108208152 0.4078884222 0.289057956 0 -3.1694624377 -0.5405941843 2.6639878992 0 -3.622044934 -1.646651272 1.329409521 0 -1.0481077022 -1.6345483972 -1.8588277052 0 -1.9895742563 -2.5359803133 -0.6530113746 0 -3.6495923185 1.9704225113 2.0659366838 0 -1.9417820387 1.6986208349 1.7378985307 0 -2.7161759316 3.8484870501 0.6979827374 0 -2.2039082552 2.7067361447 -0.5507531254 0 -3.9268833573 2.9678467073 -0.2456783386 0 0.4360641438 -0.3406530747 2.1028425777 0 1.873090029 2.3552231738 -1.7773574132 0 2.5050254717 0.9895918733 2.2498619098 0 -0.4889346545 -3.6370190125 1.3486583394 0 3.1573480977 -3.2098975333 -0.6290393283 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF3/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RR CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2065.4990944615 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0468712444 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381126 0.000000 3.043904 6.804861 0.000000 4.585785 6.662480 2.281094 0.000000 4.240345 6.549183 3.677199 2.971002 0.000000 4.125159 5.935388 4.512770 4.073448 1.363688 0.000000 6.108072 6.828562 5.633699 4.234464 2.193628 2.261207 0.000000 3.197057 6.093955 1.418420 1.425201 2.478517 3.352025 4.275620 0.000000 4.333901 7.441819 1.453624 2.311150 4.671041 5.660742 6.381154 2.325377 0.000000 5.198827 7.752330 2.287835 1.442869 4.162199 5.346506 5.539207 2.320031 1.520161 0.000000 3.456008 6.827446 2.379922 2.419020 1.453734 2.460360 3.602815 1.544272 3.495696 3.279273 0.000000 2.778271 4.561480 2.460991 2.406246 2.918981 3.223765 4.327676 1.533350 3.301974 3.493198 2.557476 0.000000 4.600123 6.830769 2.470731 3.085389 5.590697 6.398139 7.118041 3.137323 1.525869 2.558344 4.580365 3.464645 0.000000 4.167697 6.716708 2.959137 4.293746 6.326031 6.925541 8.023645 3.888952 2.546214 3.907944 5.224781 3.929484 1.528038 0.000000 1.765440 4.011746 3.041235 3.728816 3.681128 3.557758 5.162937 2.584630 4.094047 4.651353 3.275547 1.399905 4.093313 4.030602 0.000000 4.046355 4.015641 3.613405 2.701489 3.404469 3.624189 4.093076 2.531126 4.081345 3.927930 3.513364 1.398465 3.973527 4.649026 2.387742 0.000000 2.680943 2.719373 4.376667 4.834207 4.663426 4.235901 5.739161 3.867124 5.287696 5.824109 4.542130 2.442334 4.994206 4.782340 1.392648 2.776587 0.000000 4.542456 2.730131 4.799152 4.082620 4.437377 4.283170 4.774594 3.830181 5.281521 5.257769 4.714216 2.441953 4.902542 5.329621 2.779997 1.389994 2.422043 0.000000 5.482338 7.028292 4.518230 3.118131 1.344436 2.210655 1.326930 3.226862 5.209597 4.329144 2.517020 3.670034 6.095184 7.061886 4.672290 3.699271 5.526200 4.711530 0.000000 3.982178 1.762152 5.084310 4.952772 4.963687 4.544796 5.552759 4.331832 5.770317 6.055143 5.117084 2.799378 5.327574 5.365560 2.391212 2.387827 1.388105 1.388383 5.524392 0.000000 5.340780 6.130659 5.555206 4.637617 2.095692 1.320526 1.362802 4.255245 6.543636 5.994929 3.490316 4.029915 7.215530 7.885501 4.515293 3.992053 4.964292 4.475626 2.100265 4.932999 0.000000 4.822489 8.406785 2.042608 3.239176 5.388761 6.414132 7.204549 3.190110 1.090939 2.183527 4.086269 4.273290 2.169625 2.830528 4.916591 5.150318 6.146116 6.340913 5.971597 6.748178 7.365036 0.000000 6.071260 8.016389 3.246746 2.057096 4.954877 6.121055 6.028690 3.201511 2.202032 1.089301 4.253144 4.116028 2.704736 4.208331 5.333597 4.236453 6.369342 5.472971 4.904177 6.406824 6.618726 2.800466 0.000000 5.666034 8.646757 2.725028 2.088206 4.219592 5.513051 5.627065 2.827648 2.176505 1.093775 3.299514 4.225925 3.480518 4.712959 5.342582 4.763025 6.601920 6.135698 4.334039 6.917033 6.163013 2.403721 1.791450 0.000000 2.803106 6.859703 2.602657 3.358495 2.069031 2.560532 4.240762 2.181474 3.953126 4.086197 1.086644 2.889751 4.985899 5.330057 3.128245 4.056951 4.387180 5.095799 3.342850 5.212178 3.805005 4.407977 5.113975 4.097579 0.000000 4.307210 7.864961 2.633358 2.565996 2.084331 3.280125 4.005540 2.143400 3.480114 3.052018 1.089500 3.470484 4.801781 5.576665 4.279260 4.345574 5.585008 5.632255 2.766111 6.136994 4.157059 3.865494 4.046750 2.717694 1.775650 0.000000 5.684466 7.655764 3.384075 3.681255 6.429459 7.328515 7.840790 4.037316 2.123008 2.846650 5.441909 4.456183 1.095293 2.167728 5.164631 4.789406 6.009318 5.693376 6.789623 6.225394 8.072729 2.456834 2.625528 3.691403 5.930203 5.518696 0.000000 4.576757 5.970423 2.778728 2.769560 5.248709 5.962986 6.539708 2.942465 2.149711 2.701129 4.481654 2.900458 1.094663 2.164616 3.661519 3.091103 4.398759 3.938137 5.647225 4.496899 6.649153 3.062266 2.716418 3.765766 4.984487 4.863186 1.760142 0.000000 4.857411 6.591112 3.975616 5.048096 7.145805 7.665051 8.703607 4.743568 3.492477 4.717891 6.150702 4.530610 2.171915 1.093190 4.547521 5.023696 5.023284 5.474458 7.824634 5.453209 8.555482 3.814162 4.830598 5.604984 6.275620 6.566168 2.503935 2.510585 0.000000 3.140440 6.038128 2.668714 4.252983 5.804712 6.238115 7.569004 3.515185 2.828072 4.175229 4.737213 3.343333 2.173137 1.092821 3.145221 4.241162 3.895616 4.843420 6.684243 4.671921 7.264865 3.229406 4.670333 4.949556 4.679069 5.248092 3.078835 2.514544 1.767867 0.000000 4.596562 7.721376 3.281356 4.895866 6.886051 7.550287 8.718364 4.467210 2.798521 4.267694 5.645050 4.758043 2.176900 1.094830 4.811971 5.609310 5.655890 6.365008 7.672157 6.362932 8.586283 2.643244 4.620498 4.885429 5.663183 5.849034 2.532846 3.079958 1.769699 1.769150 0.000000 4.913825 4.864272 3.859651 2.288752 3.437245 3.927933 3.821897 2.697459 4.059525 3.527663 3.648750 2.139504 4.055065 5.034568 3.368545 1.080657 3.857230 2.134379 3.360736 3.365386 4.086342 5.136443 3.654406 4.332676 4.423998 4.277606 4.694148 3.153724 5.427628 4.826759 5.957939 0.000000 2.784959 2.862225 5.067121 5.812126 5.462038 4.893555 6.586042 4.736116 6.042781 6.728512 5.290417 3.418498 5.716499 5.247318 2.152792 3.857853 1.081278 3.403112 6.421496 2.153954 5.671806 6.804626 7.317010 7.474189 4.945534 6.333104 6.739362 5.228900 5.423883 4.272006 6.030012 4.938496 0.000000 5.624035 2.879975 5.706940 4.679274 5.117171 4.966010 5.037273 4.683488 6.034498 5.843584 5.551824 3.418929 5.575340 6.113425 3.861966 2.152448 3.403563 1.082007 5.141408 2.154525 4.896783 7.116101 5.891755 6.733350 6.032595 6.407633 6.234996 4.531989 6.151630 5.741610 7.177093 2.464096 4.299161 0.000000 6.063490 7.725817 4.539615 2.843838 2.130064 3.236710 2.153099 3.365453 4.963208 3.839926 2.840852 4.095498 5.926437 7.059447 5.266319 4.080468 6.211561 5.222057 1.077594 6.173249 3.156928 5.664878 4.301531 3.711915 3.822372 2.733292 6.476700 5.543584 7.836886 6.840477 7.614831 3.505773 7.159476 5.584039 0.000000 5.876311 6.047690 6.478531 5.633206 3.136100 2.099254 2.154135 5.197707 7.507328 7.017459 4.477766 4.761989 8.085115 8.668727 5.043519 4.618966 5.237344 4.812229 3.141921 5.117736 1.078843 8.348942 7.615625 7.227685 4.656175 5.190910 8.968447 7.463047 9.277934 7.984720 9.407328 4.806363 5.825678 5.133158 4.170024 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2946267 0.2512498 0.1793871 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.31D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.37D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93730990165 -1777.93730990 1 1.772229579026e+03 -8.316654084004e+03 2.701028575227e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0092 247.51 0.0018 0.000 83 86 -0.21165 84 86 -0.37764 85 86 0.12818 85 87 0.53175 -1777.75322430 2 Singlet-A 5.4708 226.63 0.0369 0.000 83 86 0.43399 84 86 -0.26083 84 87 0.18254 85 86 0.42375 85 87 -0.14354 3 Singlet-A 5.5124 224.92 0.0425 0.000 83 86 -0.32089 84 86 0.33185 84 87 0.35137 85 86 0.38031 4 Singlet-A 5.6068 221.13 0.0496 0.000 83 87 0.52458 84 86 0.10463 84 87 -0.37369 85 86 0.23804 5 Singlet-A 5.7455 215.80 0.0033 0.000 85 88 0.36353 85 89 0.58625 6 Singlet-A 5.9323 209.00 0.0720 0.000 82 86 0.58160 82 87 0.13171 83 86 0.24963 84 86 0.14157 85 87 0.18279 7 Singlet-A 5.9908 206.96 0.0433 0.000 81 86 0.16878 82 86 0.19320 83 89 0.24442 84 88 0.31215 84 89 0.44862 8 Singlet-A 5.9985 206.69 0.0436 0.000 81 86 0.30010 82 86 -0.14785 82 87 0.43911 83 87 0.27828 84 86 0.10282 84 87 0.20161 85 86 -0.12317 85 87 0.12421 9 Singlet-A 6.0128 206.20 0.0157 0.000 84 89 0.10604 85 88 0.57564 85 89 -0.35344 10 Singlet-A 6.0271 205.71 0.0555 0.000 81 86 0.54159 81 87 0.10340 82 86 0.17618 82 87 -0.24051 83 86 -0.12843 84 89 -0.16754 85 87 -0.14206 PT24956.100S Wed Jul 14 16:51:02 2021 GINC-NIOBIO PAULAPLA 14-Jul-2021 0 Electronic spectrum etaconazole_RR CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9373099 RMSD=4.171e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.4499600217 1.019151454 -2.5352142388 0 3.7689998337 2.7292034851 0.3340390952 0 -2.4379175649 0.0504639329 -0.4435592508 0 -1.6275536405 -1.0314638457 1.3938661631 0 0.0816321047 -2.627900749 -0.4383247176 0 1.258163617 -2.4527894217 -1.1052236647 0 1.5738448595 -3.7242870017 0.7377888806 0 -1.3046291204 -0.6355148588 0.0633994136 0 -3.2917798402 0.4038251167 0.6785272564 0 -3.0302585515 -0.770085815 1.6082733664 0 -1.1201391285 -1.8977155418 -0.8069963042 0 -0.0450836286 0.2381894369 0.1001153295 0 -2.9283461843 1.763483696 1.26803508 0 -2.9450901887 2.8864781522 0.2319343556 0 0.4001826335 0.9979767597 -0.9880918206 0 0.7460025765 0.2509166981 1.2532521322 0 1.5584714789 1.7686183155 -0.9252587379 0 1.9137073559 0.9994843146 1.3437795833 0 0.296693493 -3.3727371049 0.6600716992 0 2.3006165113 1.7588511793 0.2477546213 0 2.114332451 -3.132470354 -0.3644156817 0 -4.3108208152 0.4078884222 0.289057956 0 -3.1694624377 -0.5405941843 2.6639878992 0 -3.622044934 -1.646651272 1.329409521 0 -1.0481077022 -1.6345483972 -1.8588277052 0 -1.9895742563 -2.5359803133 -0.6530113746 0 -3.6495923185 1.9704225113 2.0659366838 0 -1.9417820387 1.6986208349 1.7378985307 0 -2.7161759316 3.8484870501 0.6979827374 0 -2.2039082552 2.7067361447 -0.5507531254 0 -3.9268833573 2.9678467073 -0.2456783386 0 0.4360641438 -0.3406530747 2.1028425777 0 1.873090029 2.3552231738 -1.7773574132 0 2.5050254717 0.9895918733 2.2498619098 0 -0.4889346545 -3.6370190125 1.3486583394 0 3.1573480977 -3.2098975333 -0.6290393283 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF3/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RR CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2065.4990944615 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0468712444 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381126 0.000000 3.043904 6.804861 0.000000 4.585785 6.662480 2.281094 0.000000 4.240345 6.549183 3.677199 2.971002 0.000000 4.125159 5.935388 4.512770 4.073448 1.363688 0.000000 6.108072 6.828562 5.633699 4.234464 2.193628 2.261207 0.000000 3.197057 6.093955 1.418420 1.425201 2.478517 3.352025 4.275620 0.000000 4.333901 7.441819 1.453624 2.311150 4.671041 5.660742 6.381154 2.325377 0.000000 5.198827 7.752330 2.287835 1.442869 4.162199 5.346506 5.539207 2.320031 1.520161 0.000000 3.456008 6.827446 2.379922 2.419020 1.453734 2.460360 3.602815 1.544272 3.495696 3.279273 0.000000 2.778271 4.561480 2.460991 2.406246 2.918981 3.223765 4.327676 1.533350 3.301974 3.493198 2.557476 0.000000 4.600123 6.830769 2.470731 3.085389 5.590697 6.398139 7.118041 3.137323 1.525869 2.558344 4.580365 3.464645 0.000000 4.167697 6.716708 2.959137 4.293746 6.326031 6.925541 8.023645 3.888952 2.546214 3.907944 5.224781 3.929484 1.528038 0.000000 1.765440 4.011746 3.041235 3.728816 3.681128 3.557758 5.162937 2.584630 4.094047 4.651353 3.275547 1.399905 4.093313 4.030602 0.000000 4.046355 4.015641 3.613405 2.701489 3.404469 3.624189 4.093076 2.531126 4.081345 3.927930 3.513364 1.398465 3.973527 4.649026 2.387742 0.000000 2.680943 2.719373 4.376667 4.834207 4.663426 4.235901 5.739161 3.867124 5.287696 5.824109 4.542130 2.442334 4.994206 4.782340 1.392648 2.776587 0.000000 4.542456 2.730131 4.799152 4.082620 4.437377 4.283170 4.774594 3.830181 5.281521 5.257769 4.714216 2.441953 4.902542 5.329621 2.779997 1.389994 2.422043 0.000000 5.482338 7.028292 4.518230 3.118131 1.344436 2.210655 1.326930 3.226862 5.209597 4.329144 2.517020 3.670034 6.095184 7.061886 4.672290 3.699271 5.526200 4.711530 0.000000 3.982178 1.762152 5.084310 4.952772 4.963687 4.544796 5.552759 4.331832 5.770317 6.055143 5.117084 2.799378 5.327574 5.365560 2.391212 2.387827 1.388105 1.388383 5.524392 0.000000 5.340780 6.130659 5.555206 4.637617 2.095692 1.320526 1.362802 4.255245 6.543636 5.994929 3.490316 4.029915 7.215530 7.885501 4.515293 3.992053 4.964292 4.475626 2.100265 4.932999 0.000000 4.822489 8.406785 2.042608 3.239176 5.388761 6.414132 7.204549 3.190110 1.090939 2.183527 4.086269 4.273290 2.169625 2.830528 4.916591 5.150318 6.146116 6.340913 5.971597 6.748178 7.365036 0.000000 6.071260 8.016389 3.246746 2.057096 4.954877 6.121055 6.028690 3.201511 2.202032 1.089301 4.253144 4.116028 2.704736 4.208331 5.333597 4.236453 6.369342 5.472971 4.904177 6.406824 6.618726 2.800466 0.000000 5.666034 8.646757 2.725028 2.088206 4.219592 5.513051 5.627065 2.827648 2.176505 1.093775 3.299514 4.225925 3.480518 4.712959 5.342582 4.763025 6.601920 6.135698 4.334039 6.917033 6.163013 2.403721 1.791450 0.000000 2.803106 6.859703 2.602657 3.358495 2.069031 2.560532 4.240762 2.181474 3.953126 4.086197 1.086644 2.889751 4.985899 5.330057 3.128245 4.056951 4.387180 5.095799 3.342850 5.212178 3.805005 4.407977 5.113975 4.097579 0.000000 4.307210 7.864961 2.633358 2.565996 2.084331 3.280125 4.005540 2.143400 3.480114 3.052018 1.089500 3.470484 4.801781 5.576665 4.279260 4.345574 5.585008 5.632255 2.766111 6.136994 4.157059 3.865494 4.046750 2.717694 1.775650 0.000000 5.684466 7.655764 3.384075 3.681255 6.429459 7.328515 7.840790 4.037316 2.123008 2.846650 5.441909 4.456183 1.095293 2.167728 5.164631 4.789406 6.009318 5.693376 6.789623 6.225394 8.072729 2.456834 2.625528 3.691403 5.930203 5.518696 0.000000 4.576757 5.970423 2.778728 2.769560 5.248709 5.962986 6.539708 2.942465 2.149711 2.701129 4.481654 2.900458 1.094663 2.164616 3.661519 3.091103 4.398759 3.938137 5.647225 4.496899 6.649153 3.062266 2.716418 3.765766 4.984487 4.863186 1.760142 0.000000 4.857411 6.591112 3.975616 5.048096 7.145805 7.665051 8.703607 4.743568 3.492477 4.717891 6.150702 4.530610 2.171915 1.093190 4.547521 5.023696 5.023284 5.474458 7.824634 5.453209 8.555482 3.814162 4.830598 5.604984 6.275620 6.566168 2.503935 2.510585 0.000000 3.140440 6.038128 2.668714 4.252983 5.804712 6.238115 7.569004 3.515185 2.828072 4.175229 4.737213 3.343333 2.173137 1.092821 3.145221 4.241162 3.895616 4.843420 6.684243 4.671921 7.264865 3.229406 4.670333 4.949556 4.679069 5.248092 3.078835 2.514544 1.767867 0.000000 4.596562 7.721376 3.281356 4.895866 6.886051 7.550287 8.718364 4.467210 2.798521 4.267694 5.645050 4.758043 2.176900 1.094830 4.811971 5.609310 5.655890 6.365008 7.672157 6.362932 8.586283 2.643244 4.620498 4.885429 5.663183 5.849034 2.532846 3.079958 1.769699 1.769150 0.000000 4.913825 4.864272 3.859651 2.288752 3.437245 3.927933 3.821897 2.697459 4.059525 3.527663 3.648750 2.139504 4.055065 5.034568 3.368545 1.080657 3.857230 2.134379 3.360736 3.365386 4.086342 5.136443 3.654406 4.332676 4.423998 4.277606 4.694148 3.153724 5.427628 4.826759 5.957939 0.000000 2.784959 2.862225 5.067121 5.812126 5.462038 4.893555 6.586042 4.736116 6.042781 6.728512 5.290417 3.418498 5.716499 5.247318 2.152792 3.857853 1.081278 3.403112 6.421496 2.153954 5.671806 6.804626 7.317010 7.474189 4.945534 6.333104 6.739362 5.228900 5.423883 4.272006 6.030012 4.938496 0.000000 5.624035 2.879975 5.706940 4.679274 5.117171 4.966010 5.037273 4.683488 6.034498 5.843584 5.551824 3.418929 5.575340 6.113425 3.861966 2.152448 3.403563 1.082007 5.141408 2.154525 4.896783 7.116101 5.891755 6.733350 6.032595 6.407633 6.234996 4.531989 6.151630 5.741610 7.177093 2.464096 4.299161 0.000000 6.063490 7.725817 4.539615 2.843838 2.130064 3.236710 2.153099 3.365453 4.963208 3.839926 2.840852 4.095498 5.926437 7.059447 5.266319 4.080468 6.211561 5.222057 1.077594 6.173249 3.156928 5.664878 4.301531 3.711915 3.822372 2.733292 6.476700 5.543584 7.836886 6.840477 7.614831 3.505773 7.159476 5.584039 0.000000 5.876311 6.047690 6.478531 5.633206 3.136100 2.099254 2.154135 5.197707 7.507328 7.017459 4.477766 4.761989 8.085115 8.668727 5.043519 4.618966 5.237344 4.812229 3.141921 5.117736 1.078843 8.348942 7.615625 7.227685 4.656175 5.190910 8.968447 7.463047 9.277934 7.984720 9.407328 4.806363 5.825678 5.133158 4.170024 0.000000 C14H15Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2946267 0.2512498 0.1793871 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 970 RedAO= T EigKep= 1.28D-06 NBF= 970 NBsUse= 966 1.00D-06 EigRej= 9.85D-07 NBFU= 966 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= 1087 1087 1087 1087 1087 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94139477691 -1778.00510313179 -0.063708354888 -1778.00503064406 0.000072487735 -1778.00555882790 -0.000528183841 -1778.00559396834 -0.000035140441 -1778.00559814365 -0.000004175307 -1778.00559868027 -0.000000536620 -1778.00559872124 -0.000000040976 -1778.00559872660 -0.000000005356 -1778.00559872690 -0.000000000304 -1778.00559872713 -0.000000000224 -1778.00559872677 0.000000000356 -1778.00559873 12 1.771922295573e+03 -8.316758834340e+03 2.701372320190e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1837829746 LenY= 1836627434 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. PT25318.300S Wed Jul 14 17:43:50 2021 GINC-NIOBIO PAULAPLA 14-Jul-2021 0 Single Point etaconazole_RR CONF3water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0055987 RMSD=5.318e-09 Dipole=-2.6834608,0.286382,1.2555548 Quadrupole=7.802923,-7.7688154,-0.0341076,7.3493847,-6.6733831,2.4362217 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.4499600217 1.019151454 -2.5352142388 0 3.7689998337 2.7292034851 0.3340390952 0 -2.4379175649 0.0504639329 -0.4435592508 0 -1.6275536405 -1.0314638457 1.3938661631 0 0.0816321047 -2.627900749 -0.4383247176 0 1.258163617 -2.4527894217 -1.1052236647 0 1.5738448595 -3.7242870017 0.7377888806 0 -1.3046291204 -0.6355148588 0.0633994136 0 -3.2917798402 0.4038251167 0.6785272564 0 -3.0302585515 -0.770085815 1.6082733664 0 -1.1201391285 -1.8977155418 -0.8069963042 0 -0.0450836286 0.2381894369 0.1001153295 0 -2.9283461843 1.763483696 1.26803508 0 -2.9450901887 2.8864781522 0.2319343556 0 0.4001826335 0.9979767597 -0.9880918206 0 0.7460025765 0.2509166981 1.2532521322 0 1.5584714789 1.7686183155 -0.9252587379 0 1.9137073559 0.9994843146 1.3437795833 0 0.296693493 -3.3727371049 0.6600716992 0 2.3006165113 1.7588511793 0.2477546213 0 2.114332451 -3.132470354 -0.3644156817 0 -4.3108208152 0.4078884222 0.289057956 0 -3.1694624377 -0.5405941843 2.6639878992 0 -3.622044934 -1.646651272 1.329409521 0 -1.0481077022 -1.6345483972 -1.8588277052 0 -1.9895742563 -2.5359803133 -0.6530113746 0 -3.6495923185 1.9704225113 2.0659366838 0 -1.9417820387 1.6986208349 1.7378985307 0 -2.7161759316 3.8484870501 0.6979827374 0 -2.2039082552 2.7067361447 -0.5507531254 0 -3.9268833573 2.9678467073 -0.2456783386 0 0.4360641438 -0.3406530747 2.1028425777 0 1.873090029 2.3552231738 -1.7773574132 0 2.5050254717 0.9895918733 2.2498619098 0 -0.4889346545 -3.6370190125 1.3486583394 0 3.1573480977 -3.2098975333 -0.6290393283