Gaussian 16 GINC-DEPAZ11 PAULAPLA Optimization etaconazole_RS CONF98 water EM64L-G16RevC.01 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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-2615305/Gau-14748.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615305/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF98/opt- #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_RS CONF98 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 1.7321 1.7269 1.3922 1.4268 1.3955 1.4175 1.3358 1.438 1.3335 1.3072 1.3106 1.3464 1.529 1.5304 1.5381 1.5168 1.0953 1.0908 1.0932 1.088 1.0884 1.3943 1.3919 1.5206 1.0931 1.0928 1.0901 1.0913 1.0884 1.3869 1.3844 1.0808 1.3835 1.0809 1.3831 1.0808 1.0778 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 36 107.7849 107.1029 122.0548 109.7138 128.1119 102.3217 101.9759 105.4899 109.183 111.1444 109.8836 111.6956 109.365 103.0461 110.4361 109.4692 115.3329 109.6478 108.7209 104.6547 108.408 111.0874 113.3404 111.2219 108.0998 112.4632 108.2282 108.8639 109.7301 110.1286 107.2719 123.3727 119.4866 117.1138 114.9922 106.7216 108.8722 110.2585 109.7706 105.7907 110.14 112.4556 111.7011 107.1105 107.4627 107.7325 121.9813 116.1519 121.8618 122.2856 119.4659 118.2484 118.9927 120.2587 120.7485 118.7589 120.1904 121.0506 110.5198 123.2302 126.2232 119.1291 119.8893 120.9807 115.4609 121.4504 123.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -34.2838 -152.3243 86.9468 20.584 144.2984 -96.0311 33.9991 151.5682 -86.8723 -20.382 -141.6224 99.7402 176.9092 0.5827 -98.6968 22.6873 138.9737 76.9066 -161.7093 -45.423 -0.9371 -179.1581 -176.9796 4.7995 -0.0614 179.2602 0.8231 178.9784 -0.4743 -179.7835 57.8726 -62.6502 179.4847 -57.3745 -177.8973 64.2377 179.6828 59.16 -58.7051 -165.5691 16.3725 -48.0495 133.8922 73.8093 -104.2491 -0.0433 117.8827 -120.0756 -120.4571 -2.5311 119.5106 116.4448 -125.6293 -3.5876 -54.613 -177.2242 69.0113 61.6775 -60.9337 -174.6982 -174.7341 62.6547 -51.1098 0.4462 -178.7051 178.5474 -0.6038 179.1341 -0.7984 0.9557 -178.9768 -173.669 -54.2847 66.9929 -52.9769 66.4074 -172.315 63.1847 -177.431 -56.1534 -179.2579 0.6729 -0.0599 179.8709 -0.6282 179.5024 179.305 -0.5644 -179.922 0.4162 0.1475 -179.5143 -179.7421 -0.0828 0.1261 179.7854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2034.3573817853 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= 2.21D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.02D-07 NBFU= 565 Berny optimization. local minimum Step number 13 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00342 0.00506 0.00579 0.00721 0.01018 0.01522 0.01875 0.02189 0.02251 0.02272 0.02283 0.02303 0.02304 0.02313 0.02459 0.02654 0.02675 0.03469 0.03562 0.04000 0.04096 0.04619 0.04866 0.05063 0.05140 0.05492 0.05555 0.05651 0.05678 0.05912 0.06960 0.08104 0.08784 0.09579 0.10141 0.11198 0.11234 0.11745 0.12502 0.12870 0.14967 0.15687 0.15864 0.15987 0.16000 0.16005 0.16007 0.16026 0.16070 0.16189 0.18860 0.20354 0.21643 0.21988 0.22423 0.23198 0.24214 0.24541 0.24898 0.25007 0.26343 0.27284 0.28707 0.30020 0.30513 0.30951 0.32381 0.32697 0.34225 0.34442 0.34489 0.34533 0.34665 0.34703 0.34741 0.34990 0.35036 0.35371 0.35858 0.35885 0.35939 0.36189 0.36418 0.36995 0.37545 0.39344 0.39958 0.41488 0.43143 0.44231 0.45439 0.47960 0.48439 0.48757 0.50472 0.52543 0.53251 0.54358 0.55690 0.60915 0.63932 -2.50044563e-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 3.33783 3.32864 2.66995 2.74981 2.67492 2.71977 2.57488 2.74491 2.53893 2.49659 2.50791 2.57445 2.89851 2.91420 2.91975 2.87771 2.06569 2.05723 2.06600 2.05577 2.05551 2.64764 2.64233 2.88969 2.07046 2.06918 2.06592 2.06630 2.06086 2.63193 2.62722 2.04356 2.62391 2.04357 2.62357 2.04468 2.03618 2.03857 1.88517 1.84381 2.13008 1.91138 2.24067 1.79066 1.79141 1.83039 1.90325 1.93920 1.92221 1.94983 1.91703 1.79884 1.91721 1.88698 2.02247 1.91764 1.91392 1.82153 1.88045 1.91874 1.98296 1.94278 1.91388 1.97388 1.88434 1.89533 1.89782 1.91203 1.89908 2.16395 2.07519 2.04395 2.00561 1.86148 1.88700 1.92635 1.91846 1.85843 1.92406 1.95450 1.93874 1.87847 1.88089 1.88447 2.13521 2.01898 2.12896 2.13498 2.06946 2.07873 2.07023 2.10227 2.11068 2.06764 2.10576 2.10978 1.92667 2.14299 2.21340 2.07499 2.08770 2.12049 2.00458 2.12458 2.15401 -0.57360 -2.63198 1.53576 0.24840 2.41375 -1.78145 0.67421 2.71966 -1.42812 -0.50457 -2.61768 1.58061 3.10424 0.00818 -1.76017 0.34045 2.39679 1.32667 -2.85590 -0.79956 -0.01316 -3.13862 -3.10552 0.05221 -0.00077 3.13431 0.01173 3.13638 -0.00678 3.14144 0.99591 -1.09701 3.11273 -1.00373 -3.09665 1.11309 3.12481 1.03189 -1.04155 -2.90919 0.24743 -0.87172 2.28491 1.26665 -1.85991 0.15626 2.19976 -1.91260 -1.93812 0.10537 2.27620 2.16415 -2.07554 0.09529 -1.02399 3.11846 1.12584 1.00492 -1.13581 -3.12844 -3.09545 1.04701 -0.94561 -0.01001 3.14102 3.11680 -0.01536 -3.14113 -0.00534 0.01447 -3.13294 -3.07473 -0.98385 1.12476 -0.96926 1.12162 -3.05296 1.07552 -3.11678 -1.00818 -3.12716 0.01366 0.00559 -3.13678 -0.00379 3.13553 -3.13954 -0.00023 -3.13826 0.00588 0.00411 -3.13494 3.13739 -0.00676 -0.00192 3.13711 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00003 0.00005 0.00003 0.00005 0.00026 -0.00000 0.00012 0.00010 -0.00024 0.00002 0.00014 0.00006 0.00009 0.00014 0.00006 0.00009 0.00018 0.00011 0.00014 0.00006 0.00006 0.00011 0.00012 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00003 -0.00003 -0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 0.00002 0.00000 0.00002 0.00001 -0.00011 -0.00011 -0.00012 -0.00009 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00006 -0.00000 0.00001 -0.00002 0.00004 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00006 0.00001 -0.00009 0.00002 -0.00000 0.00000 -0.00004 0.00002 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00004 0.00003 -0.00003 -0.00002 0.00008 -0.00004 0.00011 -0.00008 -0.00005 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00006 0.00001 -0.00003 -0.00004 -0.00005 -0.00006 0.00013 0.00016 0.00011 -0.00014 -0.00017 -0.00012 -0.00008 -0.00002 0.00045 0.00063 0.00059 0.00038 0.00056 0.00052 -0.00007 0.00003 -0.00001 0.00009 0.00011 -0.00004 0.00013 0.00002 -0.00015 0.00000 0.00007 -0.00009 -0.00005 0.00008 -0.00008 -0.00004 0.00012 -0.00004 -0.00000 0.00012 0.00011 0.00014 0.00013 0.00004 0.00003 0.00011 0.00010 0.00012 0.00015 0.00015 0.00017 0.00014 0.00013 0.00015 -0.00005 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00005 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00004 0.00004 0.00003 0.00003 0.00002 0.00002 0.00000 -0.00000 0.00006 0.00004 0.00004 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00003 0.00000 -0.00000 3.33787 3.32870 2.66994 2.74981 2.67491 2.71981 2.57485 2.74490 2.53890 2.49655 2.50788 2.57443 2.89853 2.91418 2.91974 2.87770 2.06570 2.05723 2.06600 2.05578 2.05552 2.64764 2.64234 2.88971 2.07047 2.06918 2.06593 2.06630 2.06086 2.63195 2.62722 2.04356 2.62392 2.04356 2.62357 2.04468 2.03619 2.03858 1.88514 1.84375 2.13008 1.91139 2.24066 1.79065 1.79140 1.83039 1.90331 1.93920 1.92212 1.94985 1.91703 1.79884 1.91717 1.88700 2.02247 1.91766 1.91392 1.82150 1.88044 1.91872 1.98300 1.94281 1.91386 1.97385 1.88442 1.89529 1.89793 1.91196 1.89902 2.16396 2.07520 2.04394 2.00561 1.86151 1.88699 1.92634 1.91846 1.85842 1.92407 1.95450 1.93876 1.87846 1.88090 1.88446 2.13519 2.01898 2.12899 2.13499 2.06947 2.07872 2.07020 2.10229 2.11069 2.06764 2.10575 2.10980 1.92666 2.14300 2.21339 2.07498 2.08769 2.12051 2.00459 2.12457 2.15401 -0.57367 -2.63197 1.53573 0.24836 2.41370 -1.78151 0.67434 2.71982 -1.42801 -0.50471 -2.61785 1.58049 3.10417 0.00816 -1.75972 0.34108 2.39738 1.32706 -2.85534 -0.79903 -0.01323 -3.13859 -3.10553 0.05230 -0.00066 3.13427 0.01186 3.13640 -0.00693 3.14145 0.99598 -1.09710 3.11268 -1.00365 -3.09673 1.11305 3.12492 1.03185 -1.04156 -2.90907 0.24754 -0.87157 2.28504 1.26670 -1.85988 0.15637 2.19986 -1.91248 -1.93797 0.10552 2.27637 2.16429 -2.07540 0.09544 -1.02404 3.11840 1.12578 1.00484 -1.13590 -3.12852 -3.09550 1.04695 -0.94567 -0.01007 3.14097 3.11675 -0.01539 -3.14109 -0.00532 0.01449 -3.13292 -3.07471 -0.98384 1.12475 -0.96920 1.12167 -3.05292 1.07555 -3.11676 -1.00817 -3.12713 0.01367 0.00561 -3.13678 -0.00378 3.13551 -3.13953 -0.00024 -3.13825 0.00590 0.00414 -3.13490 3.13737 -0.00679 -0.00191 3.13711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001334 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.248548e-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 1.7663 1.7614 1.4129 1.4551 1.4155 1.4392 1.3626 1.4525 1.3435 1.3211 1.3271 1.3623 1.5338 1.5421 1.5451 1.5228 1.0931 1.0886 1.0933 1.0879 1.0877 1.4011 1.3983 1.5292 1.0956 1.095 1.0932 1.0934 1.0906 1.3928 1.3903 1.0814 1.3885 1.0814 1.3883 1.082 1.0775 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 36 108.012 105.6423 122.0446 109.5139 128.3809 102.5971 102.64 104.8737 109.0482 111.1077 110.1343 111.7171 109.8378 103.0659 109.8483 108.116 115.8789 109.8729 109.6597 104.3658 107.7418 109.9355 113.6153 111.3128 109.6574 113.0947 107.9649 108.5945 108.737 109.5515 108.809 123.9851 118.8998 117.1098 114.9128 106.6547 108.1171 110.3718 109.9199 106.4801 110.2407 111.9849 111.0817 107.6285 107.7671 107.9721 122.3384 115.6792 121.9803 122.3253 118.5713 119.1025 118.6155 120.4514 120.9331 118.4671 120.6511 120.8816 110.3899 122.7842 126.8186 118.8881 119.6165 121.4953 114.8539 121.7294 123.4156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -32.8651 -150.8011 87.9928 14.232 138.2979 -102.0697 38.6293 155.8248 -81.8254 -28.9097 -149.9818 90.5625 177.86 0.4687 -100.8501 19.5062 137.3259 76.0128 -163.631 -45.8112 -0.7541 -179.8297 -177.9331 2.9913 -0.0441 179.5828 0.6723 179.7016 -0.3887 179.9915 57.0612 -62.8539 178.3464 -57.5097 -177.4248 63.7755 179.0383 59.1232 -59.6765 -166.6844 14.1768 -49.9457 130.9155 72.5738 -106.565 8.9532 126.0369 -109.584 -111.0462 6.0375 130.4166 123.9968 -118.9196 5.4595 -58.6704 178.6749 64.506 57.5774 -65.0773 -179.2461 -177.3562 59.9891 -54.1797 -0.5734 179.9672 178.5796 -0.8798 -179.9733 -0.3062 0.8289 -179.504 -176.1689 -56.3703 64.4438 -55.5344 64.2643 -174.9217 61.6229 -178.5785 -57.7644 -179.1729 0.7826 0.3203 -179.7242 -0.2171 179.6524 -179.8825 -0.013 -179.8092 0.3367 0.2355 -179.6186 179.7593 -0.3876 -0.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0453367730 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 5.324387 0.000000 4.514700 6.655544 0.000000 2.963847 6.723803 2.218858 0.000000 4.465263 8.128222 2.840300 2.850561 0.000000 5.731399 8.899054 3.205921 3.912461 1.335752 0.000000 5.994252 10.196586 4.439639 4.122394 2.172871 2.243811 0.000000 3.159364 6.050067 1.392231 1.395458 2.466965 3.349792 4.311240 0.000000 4.931973 6.988895 1.426759 2.340546 3.897690 4.310497 5.078760 2.277588 0.000000 4.023785 7.028651 2.322097 1.417481 3.888444 4.684991 4.878660 2.262739 1.538096 0.000000 3.427125 6.705279 2.382235 2.395090 1.438018 2.427142 3.570112 1.528989 3.582865 3.573339 0.000000 2.739061 4.520471 2.411975 2.422485 3.791425 4.650869 5.766321 1.530411 3.056355 3.050013 2.496352 0.000000 6.315233 8.411368 2.418216 3.485261 4.431760 4.485880 5.083527 3.537000 1.516848 2.581296 4.549974 4.516400 0.000000 6.620824 9.444992 2.935147 3.679274 3.859531 3.735652 3.920835 3.871703 2.561681 3.154685 4.454553 5.187331 1.520640 0.000000 1.732064 3.974369 3.715967 2.988817 4.547130 5.600683 6.437723 2.575650 4.202132 3.767718 3.219411 1.394333 5.697109 6.312259 0.000000 4.001506 3.976857 2.742486 3.576037 4.686255 5.258895 6.713170 2.525188 3.329989 3.830606 3.438205 1.391900 4.680201 5.600032 2.377099 0.000000 2.653477 2.687426 4.830526 4.322643 5.850021 6.836150 7.798671 3.852483 5.244234 4.918965 4.464673 2.430866 6.756182 7.529223 1.386866 2.761497 0.000000 4.497894 2.697362 4.118427 4.751465 5.961397 6.556812 8.030486 3.818863 4.563229 4.964761 4.629143 2.431565 5.909333 6.932570 2.767826 1.384409 2.407724 0.000000 4.685747 9.000933 3.697925 3.031068 1.333518 2.182707 1.310650 3.243650 4.411300 4.030083 2.492644 4.624002 4.791305 3.954812 5.179086 5.691348 6.541427 6.959460 0.000000 3.949867 1.726900 4.975320 5.036852 6.441903 7.236357 8.493502 4.323209 5.376988 5.409621 5.034284 2.793597 6.830955 7.782068 2.386941 2.381631 1.383502 1.383130 7.309362 0.000000 6.456647 10.066628 4.113777 4.478775 2.058678 1.307172 1.346395 4.273697 4.954398 5.157948 3.446609 5.697255 4.851550 3.734893 6.572804 6.412478 7.876076 7.741678 2.064683 8.378021 0.000000 5.199989 6.386162 2.068130 3.055324 4.803513 5.206083 6.143572 2.833215 1.095339 2.167591 4.251416 3.072904 2.137081 3.482488 4.187641 2.966749 4.988524 4.001444 5.420639 4.895172 5.959422 0.000000 4.697559 8.078602 3.080845 2.043398 4.175552 4.911789 4.658260 3.119798 2.210173 1.090756 4.200378 4.088811 2.645709 2.861181 4.725639 4.908972 5.909265 6.055188 3.998962 6.473337 5.109165 2.956272 0.000000 3.920155 6.515096 3.078805 2.078308 4.819291 5.688820 5.901374 2.865874 2.185886 1.093190 4.283986 3.131793 3.311418 4.125539 3.588584 3.823856 4.537184 4.723961 4.973301 5.016338 6.220642 2.303033 1.767967 0.000000 4.089355 6.512835 2.660965 3.328400 2.056823 2.525340 4.200441 2.155186 4.039220 4.354567 1.088027 2.719465 4.957559 4.952079 3.547378 3.273896 4.585464 4.378319 3.315894 4.919879 3.754532 4.558805 5.069407 5.020655 0.000000 2.737308 6.556250 3.321953 2.693760 2.065122 3.216546 3.943266 2.160539 4.379203 4.053792 1.088444 2.721972 5.455570 5.349778 2.944046 3.853483 4.153278 4.851518 2.733571 4.958490 4.075281 4.992375 4.657291 4.613179 1.752638 0.000000 6.769522 8.794808 3.332615 3.990491 5.350532 5.497693 5.836959 4.297173 2.109486 2.795003 5.443402 5.144701 1.093136 2.158341 6.208087 5.306739 7.203664 6.428628 5.551398 7.284240 5.756090 2.437129 2.635213 3.276883 5.931971 6.265863 0.000000 7.003179 8.509394 2.734238 4.309864 4.924208 4.747071 5.694094 4.053861 2.137121 3.501068 4.986790 4.882470 1.092772 2.151898 6.171856 4.751101 7.124096 5.916209 5.478768 6.998973 5.219156 2.394822 3.712130 4.138243 5.172435 5.977327 1.743338 0.000000 7.687356 10.428655 3.960337 4.733758 4.793421 4.493119 4.515260 4.957681 3.488565 4.101717 5.498089 6.248308 2.154575 1.090105 7.386130 6.581300 8.584068 7.890159 4.790832 8.790259 4.289217 4.281563 3.663652 4.998744 5.948817 6.400218 2.451215 2.507671 0.000000 6.173501 9.551679 3.232316 3.257462 3.663833 3.821058 3.443299 3.805928 2.817142 2.832815 4.345985 5.191892 2.184264 1.091299 6.140882 5.850528 7.425854 7.181765 3.423406 7.864279 3.642008 3.834166 2.256568 3.826967 5.048929 5.082288 2.569969 3.077288 1.754787 0.000000 6.572502 9.377410 2.722620 3.780072 3.190276 2.791924 3.349400 3.669756 2.898240 3.621970 3.924102 5.050231 2.172760 1.088386 6.230137 5.440165 7.463248 6.807516 3.481576 7.696389 2.861850 3.841139 3.531553 4.661308 4.279117 4.888654 3.070358 2.485620 1.756413 1.760408 0.000000 4.876654 4.818780 2.363669 3.846488 4.632053 4.947031 6.579162 2.705333 2.992794 3.909011 3.590618 2.141401 4.115765 5.080878 3.363027 1.080821 3.842130 2.121590 5.716251 3.353545 6.105217 2.601422 4.924140 4.075978 3.299081 4.261104 4.819757 3.979578 5.985161 5.517682 4.870113 0.000000 2.765634 2.836591 5.801015 5.011594 6.564891 7.633328 8.428375 4.719710 6.170451 5.662807 5.215475 3.406072 7.686667 8.409702 2.145349 3.842369 1.080902 3.388891 7.136321 2.147456 8.618126 5.945405 6.579819 5.203979 5.399295 4.719694 8.083467 8.119968 9.470750 8.212371 8.367967 4.922991 0.000000 5.578631 2.858826 4.718662 5.656893 6.738174 7.180964 8.804022 4.667520 5.111678 5.728625 5.462694 3.404735 6.318032 7.435177 3.848591 2.142343 3.390872 1.080812 7.805563 2.150193 8.395275 4.415858 6.806817 5.487077 5.082624 5.783965 6.815451 6.149959 8.321691 7.811133 7.300176 2.439553 4.287475 0.000000 4.095374 8.849098 4.115433 2.821903 2.124913 3.209456 2.132852 3.380660 4.652206 3.914007 2.822361 4.613559 5.201104 4.496681 4.906830 5.840771 6.263074 7.027926 1.077821 7.192322 3.120915 5.615358 3.829203 4.716716 3.803396 2.720223 5.823568 6.015339 5.358994 3.779155 4.236931 6.040482 6.730302 7.959139 0.000000 7.527479 10.962369 4.878139 5.468482 3.097580 2.084073 2.135802 5.223922 5.665024 6.017268 4.433194 6.635204 5.324149 4.097665 7.580048 7.233822 8.861669 8.564135 3.106346 9.286597 1.078602 6.648581 5.905570 7.099480 4.599939 5.102331 6.213672 5.555447 4.411023 4.150143 3.178736 6.813220 9.634784 9.139878 4.133237 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5149084 0.1558427 0.1409958 0 0 0 0 0 0 0 0 0 0 0 0 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 5.381983 0.000000 4.595234 6.703215 0.000000 3.059283 6.779910 2.242008 0.000000 4.522376 8.225662 2.864611 2.890721 0.000000 5.808210 9.007508 3.272226 3.997890 1.362568 0.000000 6.099866 10.320134 4.484989 4.194730 2.192903 2.261489 0.000000 3.215055 6.102421 1.412874 1.415508 2.492056 3.413294 4.366638 0.000000 5.051763 7.050041 1.455134 2.358409 3.931593 4.393438 5.123844 2.320578 0.000000 4.089548 6.953295 2.349721 1.439238 3.988121 4.844690 5.050937 2.274574 1.545066 0.000000 3.453784 6.790765 2.400701 2.418884 1.452543 2.463068 3.606543 1.533827 3.620148 3.615585 0.000000 2.780358 4.561384 2.437964 2.448932 3.829640 4.715820 5.834450 1.542128 3.113332 3.007575 2.517179 0.000000 6.383635 8.515885 2.437442 3.432445 4.372771 4.493386 4.994135 3.540390 1.522817 2.600020 4.526881 4.568713 0.000000 6.564682 9.504462 2.983921 3.530577 3.767546 3.783861 3.769260 3.832032 2.572765 3.140333 4.395060 5.187861 1.529160 0.000000 1.766305 4.011527 3.754908 3.038080 4.595591 5.668069 6.525018 2.599357 4.275508 3.742734 3.244386 1.401073 5.754568 6.286097 0.000000 4.048309 4.014571 2.746255 3.585120 4.730828 5.328081 6.776029 2.533272 3.352670 3.742314 3.476501 1.398259 4.744118 5.651258 2.388223 0.000000 2.681722 2.719148 4.867248 4.366790 5.911786 6.912581 7.895529 3.880258 5.308820 4.864183 4.507635 2.443309 6.825619 7.521249 1.392757 2.776682 0.000000 4.545011 2.728957 4.127169 4.768743 6.017675 6.631009 8.105528 3.835300 4.586993 4.863818 4.678963 2.442727 5.984972 6.990428 2.781130 1.390263 2.422731 0.000000 4.773148 9.113848 3.719839 3.071073 1.343542 2.210139 1.327127 3.274794 4.429394 4.148153 2.517613 4.673627 4.679929 3.750389 5.250074 5.739296 6.624434 7.022621 0.000000 3.983742 1.761442 4.993048 5.061833 6.500149 7.309333 8.578236 4.341057 5.414932 5.316457 5.080410 2.799977 6.902124 7.804475 2.391674 2.387535 1.388513 1.388332 7.382004 0.000000 6.561267 10.192682 4.187599 4.578879 2.094563 1.321137 1.362339 4.350781 5.039572 5.355555 3.494873 5.778775 4.834840 3.742564 6.663468 6.491816 7.974515 7.827838 2.099643 8.468088 0.000000 5.399680 6.499667 2.074007 3.126256 4.840657 5.261399 6.183207 2.906879 1.093115 2.174945 4.309027 3.186950 2.152658 3.501443 4.335487 3.021708 5.127793 4.061085 5.453593 4.991977 6.016492 0.000000 4.729502 7.957485 3.162980 2.052180 4.367304 5.190189 4.953837 3.164563 2.218101 1.088639 4.302567 4.051503 2.674780 2.893053 4.677767 4.829788 5.817875 5.942276 4.209413 6.349239 5.442089 2.928990 0.000000 3.917138 6.275953 3.028797 2.083187 4.857550 5.780734 6.065632 2.784600 2.193260 1.093279 4.232898 2.948158 3.394255 4.162202 3.433270 3.575067 4.336624 4.451974 5.072594 4.757752 6.380971 2.316088 1.783575 0.000000 4.096473 6.593657 2.661874 3.344029 2.065937 2.541041 4.228048 2.146641 4.066555 4.373623 1.087867 2.724612 4.949956 4.947218 3.553408 3.307762 4.615056 4.425018 3.338832 4.959184 3.785533 4.592600 5.157714 4.924158 0.000000 2.737268 6.661818 3.337002 2.702152 2.073800 3.241888 3.974017 2.156953 4.409038 4.073399 1.087730 2.741459 5.415337 5.238368 2.968933 3.900304 4.206390 4.916954 2.755748 5.021150 4.113650 5.063466 4.716700 4.545097 1.769079 0.000000 6.890953 8.887285 3.358693 3.987417 5.339312 5.540474 5.810120 4.330220 2.115603 2.847920 5.455123 5.211504 1.095643 2.169151 6.293605 5.355643 7.289591 6.484484 5.502720 7.351607 5.786843 2.437380 2.670988 3.437430 5.943152 6.265569 0.000000 7.072292 8.678838 2.699515 4.246449 4.771793 4.622380 5.480847 4.029950 2.134228 3.514028 4.907285 4.945048 1.094964 2.162918 6.246247 4.848314 7.230258 6.044436 5.276937 7.122076 5.053731 2.422070 3.738900 4.213660 5.105993 5.895883 1.755004 0.000000 7.639677 10.511411 3.991004 4.601317 4.655100 4.464857 4.275787 4.916223 3.504742 4.118623 5.414149 6.256903 2.165691 1.093237 7.372617 6.642013 8.593063 7.964589 4.535664 8.831940 4.199302 4.306907 3.728689 5.091267 5.913258 6.268140 2.480564 2.511690 0.000000 6.111118 9.555665 3.331880 3.125031 3.721034 4.048187 3.511049 3.806648 2.835611 2.818090 4.370051 5.187657 2.187654 1.093438 6.099174 5.879682 7.384296 7.200377 3.377112 7.843828 3.878230 3.842403 2.284995 3.851820 5.123193 5.034779 2.561358 3.085136 1.764881 0.000000 6.408244 9.414368 2.727138 3.539435 2.963534 2.750507 3.034949 3.547847 2.880771 3.546232 3.766189 4.991555 2.174245 1.090559 6.129077 5.472036 7.396663 6.852750 3.113971 7.686309 2.750231 3.846208 3.522852 4.606396 4.211112 4.672295 3.078241 2.498479 1.764117 1.766578 0.000000 4.915102 4.865231 2.332145 3.824486 4.656188 5.002783 6.612459 2.690681 2.971779 3.799905 3.614851 2.137961 4.162018 5.152214 3.368759 1.081404 3.858082 2.136522 5.734101 3.366709 6.163673 2.575055 4.840528 3.824442 3.330027 4.293501 4.832800 4.061008 6.061802 5.568162 4.949419 0.000000 2.785499 2.862135 5.842425 5.063458 6.630989 7.711003 8.534985 4.750957 6.240611 5.619666 5.259456 3.419799 7.754172 8.384880 2.153107 3.858084 1.081411 3.403719 7.229367 2.154327 8.721178 6.095301 6.488560 5.032096 5.428705 4.774256 8.174844 8.224557 9.463562 8.151121 8.276083 4.939485 0.000000 5.626774 2.877995 4.725495 5.671090 6.799338 7.260536 8.878726 4.686709 5.125690 5.619220 5.520040 3.419928 6.404769 7.526347 3.863124 2.153445 3.403957 1.081999 7.869317 2.154117 8.483565 4.445068 6.685662 5.207511 5.142010 5.857793 6.866512 6.301982 8.432230 7.854231 7.399574 2.467882 4.299293 0.000000 4.189849 8.958813 4.107449 2.820994 2.129285 3.235951 2.153180 3.385597 4.628825 3.978533 2.838903 4.647206 5.039812 4.202180 4.974743 5.870342 6.345520 7.078244 1.077498 7.259259 3.156212 5.628930 3.951362 4.788189 3.825180 2.745919 5.726842 5.791169 5.028893 3.583170 3.799192 6.033666 6.829793 8.007319 0.000000 7.631203 11.086549 4.962974 5.575447 3.134852 2.099566 2.153690 5.306919 5.765041 6.232262 4.482834 6.720298 5.339501 4.185646 7.670654 7.317968 8.958782 8.652463 3.141344 9.376359 1.078763 6.707322 6.268368 7.280756 4.632614 5.140146 6.268921 5.407585 4.396251 4.464877 3.197486 6.881379 9.734899 9.231650 4.169402 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5126783 0.1525215 0.1385214 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2014.6986019538 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 -0.0451399612 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 2014.7059441049 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 -0.0452035070 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 2018.3781823368 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 -0.0458257515 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 2016.3435272557 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 -0.0455278245 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 2016.5928375009 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 -0.0454605318 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 2018.0703683663 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 -0.0456118057 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 2017.8012377274 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 -0.0455786176 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 2017.7858130296 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 -0.0456138355 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 2017.7736218543 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 -0.0456231868 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 2017.7709669003 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 -0.0456214633 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 2017.7632195798 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 -0.0456185333 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 2017.7857156849 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 -0.0456197416 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= 7.50D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44580255188 -1777.64506980258 -0.199267250694 -1777.90804269187 -0.262972889292 -1777.92283958072 -0.014796888855 -1777.93277771301 -0.009938132292 -1777.93314121252 -0.000363499508 -1777.93317993519 -0.000038722672 -1777.93318247196 -0.000002536762 -1777.93318273614 -0.000000264183 -1777.93318276500 -0.000000028857 -1777.93318276793 -0.000000002932 -1777.93318276834 -0.000000000410 -1777.93318276836 -0.000000000022 -1777.93318276827 0.000000000085 -1777.93318276853 -0.000000000257 -1777.93318277 15 1.772924569824e+03 -8.254126920641e+03 2.668951833663e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.38686881e+00 1.26699740e+00 5.74511729e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 0.000088109 0.002915265 0.015747877 0.011618596 -0.009975833 -0.003210036 -0.000823956 0.009453641 -0.012637279 -0.003389256 0.003094446 0.015206465 0.007429057 -0.008455167 0.005172318 0.003574206 0.005596192 -0.017605936 -0.011522366 0.007147381 0.007439112 0.014983450 0.002566440 -0.000859298 -0.008242358 -0.009203527 -0.003191669 -0.010431682 -0.009842706 0.000679135 0.008828663 -0.000444574 0.000344684 0.000729888 -0.000431246 -0.001235944 -0.002184775 -0.000975522 -0.002305935 -0.002033416 0.003291949 0.001542859 0.001059860 -0.001697587 -0.006085221 -0.002033436 0.001302334 -0.004683891 0.003097847 -0.002364850 0.003404289 -0.000216277 -0.000367471 -0.005112777 0.003599073 -0.008815978 0.013686593 -0.005968723 0.005072723 0.001982050 -0.010314021 0.013511610 -0.006572041 0.001739877 0.000748093 0.000279492 0.000536770 0.001299898 -0.000100999 0.002197292 -0.000240137 0.000013809 -0.001203682 -0.001051220 -0.001492447 -0.001366798 -0.001140326 0.000681491 -0.000892557 -0.001514300 0.000751232 0.001173291 0.000432909 -0.001437635 -0.002117666 0.000467513 -0.000947237 0.000534397 -0.000659575 0.001744606 0.001770506 0.001068825 -0.000239692 -0.001576466 0.000860165 0.000624647 0.000285465 -0.000279022 0.000451049 0.000713038 -0.000555409 -0.000794395 0.000722888 -0.001034926 -0.000875978 -0.000364841 0.000219994 -0.000363298 0.017605936 0.005532005 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93809857497 -1777.93809920447 -0.000000629497 -1777.93809920945 -0.000000004979 -1777.93809921116 -0.000000001711 -1777.93809921163 -0.000000000474 -1777.93809921159 0.000000000043 -1777.93809921159 -0.000000000001 -1777.93809921 7 1.772220356991e+03 -8.220516794604e+03 2.652612379677e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT92583S Fri Aug 27 15:40:05 2021 -1.43540179e+00 1.35482727e+00 6.05442876e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9380992 9.522E-9 8.413E-6 2.9908782,-8.1576234,5.1667452,13.4816172,5.2845824,-0.4877119 C01 [X(C14H15Cl2N3O2)] 0.0738443 -1.9507042 -0.6721582 0.000002317 0.000009628 0.000003258 0.000014015 -0.000002035 -0.000011790 0.000003365 0.000004340 0.000008697 0.000012077 0.000012702 0.000015983 -0.000010558 0.000004193 0.000012533 -0.000020694 0.000006958 0.000006612 0.000012305 -0.000001625 -0.000001115 -0.000021151 -0.000015621 -0.000028036 -0.000000855 -0.000004805 0.000002524 -0.000000210 -0.000000910 -0.000010570 -0.000008288 0.000013845 -0.000007468 -0.000000398 0.000012649 0.000014833 0.000007833 -0.000004759 0.000008945 0.000000268 -0.000005842 0.000002358 -0.000000332 0.000005828 -0.000013884 -0.000002154 0.000003629 -0.000008392 0.000014920 -0.000003215 0.000004311 0.000002543 0.000003571 -0.000012739 -0.000001509 -0.000001042 -0.000011256 -0.000000565 0.000007893 -0.000007362 0.000005462 -0.000024906 -0.000001558 -0.000000113 -0.000005210 -0.000000327 0.000003220 -0.000007434 0.000009761 0.000003221 -0.000004889 0.000007645 0.000009419 0.000005995 0.000001123 0.000004517 0.000000410 -0.000003289 -0.000005287 -0.000006615 0.000006592 -0.000004845 -0.000006256 0.000002648 -0.000008095 -0.000004264 0.000007143 -0.000000641 -0.000006415 0.000010782 -0.000001731 0.000001102 0.000007147 -0.000003023 0.000001053 -0.000005854 0.000006563 0.000007768 -0.000008405 -0.000003858 0.000005246 -0.000007374 0.000000640 -0.000000924 0.000006284 -0.000008379 -0.000000044 0.000000240 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-DEPAZ11 PAULAPLA Optimization etaconazole_RS CONF98 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_RS CONF98 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_RS/water/CONF98/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 1.7663 1.7614 1.4129 1.4551 1.4155 1.4392 1.3626 1.4525 1.3435 1.3211 1.3271 1.3623 1.5338 1.5421 1.5451 1.5228 1.0931 1.0886 1.0933 1.0879 1.0877 1.4011 1.3983 1.5292 1.0956 1.095 1.0932 1.0934 1.0906 1.3928 1.3903 1.0814 1.3885 1.0814 1.3883 1.082 1.0775 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 36 108.012 105.6423 122.0446 109.5139 128.3809 102.5971 102.64 104.8737 109.0482 111.1077 110.1343 111.7171 109.8378 103.0659 109.8483 108.116 115.8789 109.8729 109.6597 104.3658 107.7418 109.9355 113.6153 111.3128 109.6574 113.0947 107.9649 108.5945 108.737 109.5515 108.809 123.9851 118.8998 117.1098 114.9128 106.6547 108.1171 110.3718 109.9199 106.4801 110.2407 111.9849 111.0817 107.6285 107.7671 107.9721 122.3384 115.6792 121.9803 122.3253 118.5713 119.1025 118.6155 120.4514 120.9331 118.4671 120.6511 120.8816 110.3899 122.7842 126.8186 118.8881 119.6165 121.4953 114.8539 121.7294 123.4156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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179.0383 59.1232 -59.6765 -166.6844 14.1768 -49.9457 130.9155 72.5738 -106.565 8.9532 126.0369 -109.584 -111.0462 6.0375 130.4166 123.9968 -118.9196 5.4595 -58.6704 178.6749 64.506 57.5774 -65.0773 -179.2461 -177.3562 59.9891 -54.1797 -0.5734 179.9672 178.5796 -0.8798 -179.9733 -0.3062 0.8289 -179.504 -176.1689 -56.3703 64.4438 -55.5344 64.2643 -174.9217 61.6229 -178.5785 -57.7644 -179.1729 0.7826 0.3203 -179.7242 -0.2171 179.6524 -179.8825 -0.013 -179.8092 0.3367 0.2355 -179.6186 179.7593 -0.3876 -0.1099 179.7432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00192 0.00234 0.00379 0.00523 0.00780 0.00930 0.01095 0.01310 0.01712 0.01781 0.01997 0.02118 0.02403 0.02429 0.02515 0.02747 0.03008 0.03621 0.03693 0.03735 0.03792 0.03851 0.04241 0.04416 0.04550 0.04572 0.05147 0.05323 0.05438 0.05914 0.06241 0.06982 0.07356 0.07577 0.08593 0.09345 0.09686 0.10116 0.10618 0.11012 0.11148 0.11311 0.11807 0.11971 0.11994 0.12103 0.12316 0.14045 0.14993 0.15373 0.15531 0.15843 0.16104 0.17884 0.18219 0.19277 0.20122 0.20519 0.21218 0.22584 0.23060 0.23586 0.24112 0.24727 0.25092 0.25343 0.25618 0.26474 0.28295 0.28468 0.30358 0.31493 0.31874 0.32563 0.32623 0.33222 0.33249 0.33420 0.33563 0.34245 0.34413 0.34757 0.35093 0.35317 0.36160 0.36335 0.36412 0.36585 0.37139 0.37334 0.37738 0.38010 0.39915 0.42055 0.42673 0.45448 0.46425 0.48546 0.50232 0.50678 0.53317 0.55068 Angle between quadratic step and forces= 74.85 degrees. 1 2 0.00026444 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 3.33783 3.32864 2.66995 2.74981 2.67492 2.71977 2.57488 2.74491 2.53893 2.49659 2.50791 2.57445 2.89851 2.91420 2.91975 2.87771 2.06569 2.05723 2.06600 2.05577 2.05551 2.64764 2.64233 2.88969 2.07046 2.06918 2.06592 2.06630 2.06086 2.63193 2.62722 2.04356 2.62391 2.04357 2.62357 2.04468 2.03618 2.03857 1.88517 1.84381 2.13008 1.91138 2.24067 1.79066 1.79141 1.83039 1.90325 1.93920 1.92221 1.94983 1.91703 1.79884 1.91721 1.88698 2.02247 1.91764 1.91392 1.82153 1.88045 1.91874 1.98296 1.94278 1.91388 1.97388 1.88434 1.89533 1.89782 1.91203 1.89908 2.16395 2.07519 2.04395 2.00561 1.86148 1.88700 1.92635 1.91846 1.85843 1.92406 1.95450 1.93874 1.87847 1.88089 1.88447 2.13521 2.01898 2.12896 2.13498 2.06946 2.07873 2.07023 2.10227 2.11068 2.06764 2.10576 2.10978 1.92667 2.14299 2.21340 2.07499 2.08770 2.12049 2.00458 2.12458 2.15401 -0.57360 -2.63198 1.53576 0.24840 2.41375 -1.78145 0.67421 2.71966 -1.42812 -0.50457 -2.61768 1.58061 3.10424 0.00818 -1.76017 0.34045 2.39679 1.32667 -2.85590 -0.79956 -0.01316 -3.13862 -3.10552 0.05221 -0.00077 3.13431 0.01173 3.13638 -0.00678 3.14144 0.99591 -1.09701 3.11273 -1.00373 -3.09665 1.11309 3.12481 1.03189 -1.04155 -2.90919 0.24743 -0.87172 2.28491 1.26665 -1.85991 0.15626 2.19976 -1.91260 -1.93812 0.10537 2.27620 2.16415 -2.07554 0.09529 -1.02399 3.11846 1.12584 1.00492 -1.13581 -3.12844 -3.09545 1.04701 -0.94561 -0.01001 3.14102 3.11680 -0.01536 -3.14113 -0.00534 0.01447 -3.13294 -3.07473 -0.98385 1.12476 -0.96926 1.12162 -3.05296 1.07552 -3.11678 -1.00818 -3.12716 0.01366 0.00559 -3.13678 -0.00379 3.13553 -3.13954 -0.00023 -3.13826 0.00588 0.00411 -3.13494 3.13739 -0.00676 -0.00192 3.13711 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -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 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00006 -0.00007 0.00003 0.00002 0.00004 -0.00000 -0.00003 -0.00002 -0.00005 -0.00002 -0.00001 0.00005 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00005 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00010 0.00002 -0.00011 0.00001 -0.00003 -0.00000 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00004 0.00004 -0.00006 -0.00002 0.00009 -0.00002 0.00014 -0.00010 -0.00008 0.00005 -0.00003 -0.00002 0.00001 0.00004 -0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00011 -0.00004 -0.00007 0.00008 0.00007 0.00006 0.00009 0.00015 0.00004 -0.00002 -0.00006 0.00002 -0.00013 0.00002 0.00064 0.00086 0.00080 0.00046 0.00068 0.00062 -0.00005 0.00001 0.00011 0.00017 0.00002 -0.00003 0.00006 -0.00000 -0.00005 0.00000 -0.00012 -0.00032 -0.00024 -0.00013 -0.00033 -0.00025 -0.00005 -0.00025 -0.00017 0.00017 0.00016 0.00021 0.00020 0.00005 0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00011 -0.00011 -0.00009 -0.00014 -0.00014 -0.00012 -0.00010 -0.00010 -0.00008 -0.00006 -0.00005 -0.00005 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00020 -0.00022 -0.00022 -0.00016 -0.00019 -0.00018 -0.00020 -0.00023 -0.00022 0.00004 0.00002 0.00003 0.00001 0.00002 -0.00002 0.00004 0.00000 0.00002 0.00001 0.00004 0.00003 -0.00004 -0.00004 -0.00000 -0.00000 0.00005 0.00006 -0.00007 0.00003 0.00002 0.00004 -0.00000 -0.00003 -0.00002 -0.00005 -0.00002 -0.00001 0.00005 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00005 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00010 0.00002 -0.00011 0.00001 -0.00003 -0.00000 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00004 0.00004 -0.00006 -0.00002 0.00009 -0.00002 0.00014 -0.00010 -0.00008 0.00005 -0.00003 -0.00002 0.00001 0.00004 -0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00011 -0.00004 -0.00007 0.00008 0.00007 0.00006 0.00009 0.00015 0.00004 -0.00002 -0.00006 0.00002 -0.00013 0.00002 0.00064 0.00086 0.00080 0.00046 0.00068 0.00062 -0.00005 0.00001 0.00011 0.00017 0.00002 -0.00003 0.00006 -0.00000 -0.00005 0.00000 -0.00012 -0.00032 -0.00024 -0.00013 -0.00033 -0.00025 -0.00005 -0.00025 -0.00017 0.00017 0.00016 0.00021 0.00020 0.00005 0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00011 -0.00011 -0.00009 -0.00014 -0.00014 -0.00012 -0.00010 -0.00010 -0.00008 -0.00006 -0.00005 -0.00005 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00020 -0.00022 -0.00022 -0.00016 -0.00019 -0.00018 -0.00020 -0.00023 -0.00022 0.00004 0.00002 0.00003 0.00001 0.00002 -0.00002 0.00004 0.00000 0.00002 0.00001 0.00004 0.00003 -0.00004 -0.00004 -0.00000 -0.00000 3.33788 3.32871 2.66988 2.74984 2.67494 2.71981 2.57488 2.74488 2.53891 2.49654 2.50789 2.57444 2.89856 2.91420 2.91975 2.87769 2.06570 2.05724 2.06601 2.05578 2.05552 2.64763 2.64236 2.88970 2.07048 2.06919 2.06594 2.06631 2.06086 2.63196 2.62722 2.04356 2.62393 2.04356 2.62359 2.04468 2.03619 2.03858 1.88514 1.84376 2.13007 1.91138 2.24066 1.79065 1.79141 1.83041 1.90335 1.93922 1.92209 1.94985 1.91700 1.79884 1.91717 1.88699 2.02248 1.91766 1.91394 1.82152 1.88045 1.91873 1.98300 1.94282 1.91382 1.97385 1.88443 1.89531 1.89796 1.91193 1.89899 2.16400 2.07516 2.04394 2.00562 1.86151 1.88698 1.92632 1.91848 1.85841 1.92407 1.95449 1.93878 1.87846 1.88089 1.88446 2.13518 2.01899 2.12898 2.13499 2.06948 2.07871 2.07021 2.10228 2.11070 2.06764 2.10573 2.10981 1.92666 2.14302 2.21338 2.07499 2.08770 2.12050 2.00459 2.12457 2.15400 -0.57372 -2.63201 1.53569 0.24848 2.41382 -1.78139 0.67429 2.71981 -1.42808 -0.50459 -2.61774 1.58064 3.10411 0.00820 -1.75953 0.34131 2.39759 1.32713 -2.85522 -0.79894 -0.01321 -3.13861 -3.10541 0.05238 -0.00075 3.13428 0.01180 3.13638 -0.00684 3.14145 0.99578 -1.09732 3.11249 -1.00387 -3.09698 1.11284 3.12476 1.03165 -1.04172 -2.90902 0.24759 -0.87151 2.28511 1.26670 -1.85987 0.15623 2.19975 -1.91263 -1.93810 0.10541 2.27622 2.16414 -2.07554 0.09527 -1.02411 3.11836 1.12575 1.00477 -1.13595 -3.12856 -3.09555 1.04691 -0.94570 -0.01007 3.14097 3.11675 -0.01540 -3.14110 -0.00533 0.01449 -3.13293 -3.07492 -0.98407 1.12454 -0.96942 1.12143 -3.05314 1.07532 -3.11701 -1.00840 -3.12712 0.01368 0.00562 -3.13677 -0.00377 3.13551 -3.13951 -0.00023 -3.13825 0.00589 0.00415 -3.13490 3.13735 -0.00680 -0.00192 3.13711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001327 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.638527e-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 1.7663 1.7614 1.4129 1.4551 1.4155 1.4392 1.3626 1.4525 1.3435 1.3211 1.3271 1.3623 1.5338 1.5421 1.5451 1.5228 1.0931 1.0886 1.0933 1.0879 1.0877 1.4011 1.3983 1.5292 1.0956 1.095 1.0932 1.0934 1.0906 1.3928 1.3903 1.0814 1.3885 1.0814 1.3883 1.082 1.0775 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 36 108.012 105.6423 122.0446 109.5139 128.3809 102.5971 102.64 104.8737 109.0482 111.1077 110.1343 111.7171 109.8378 103.0659 109.8483 108.116 115.8789 109.8729 109.6597 104.3658 107.7418 109.9355 113.6153 111.3128 109.6574 113.0947 107.9649 108.5945 108.737 109.5515 108.809 123.9851 118.8998 117.1098 114.9128 106.6547 108.1171 110.3718 109.9199 106.4801 110.2407 111.9849 111.0817 107.6285 107.7671 107.9721 122.3384 115.6792 121.9803 122.3253 118.5713 119.1025 118.6155 120.4514 120.9331 118.4671 120.6511 120.8816 110.3899 122.7842 126.8186 118.8881 119.6165 121.4953 114.8539 121.7294 123.4156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -32.8651 -150.8011 87.9928 14.232 138.2979 -102.0697 38.6293 155.8248 -81.8254 -28.9097 -149.9818 90.5625 177.86 0.4687 -100.8501 19.5062 137.3259 76.0128 -163.631 -45.8112 -0.7541 -179.8297 -177.9331 2.9913 -0.0441 179.5828 0.6723 179.7016 -0.3887 179.9915 57.0612 -62.8539 178.3464 -57.5097 -177.4248 63.7755 179.0383 59.1232 -59.6765 -166.6844 14.1768 -49.9457 130.9155 72.5738 -106.565 8.9532 126.0369 -109.584 -111.0462 6.0375 130.4166 123.9968 -118.9196 5.4595 -58.6704 178.6749 64.506 57.5774 -65.0773 -179.2461 -177.3562 59.9891 -54.1797 -0.5734 179.9672 178.5796 -0.8798 -179.9733 -0.3062 0.8289 -179.504 -176.1689 -56.3703 64.4438 -55.5344 64.2643 -174.9217 61.6229 -178.5785 -57.7644 -179.1729 0.7826 0.3203 -179.7242 -0.2171 179.6524 -179.8825 -0.013 -179.8092 0.3367 0.2355 -179.6186 179.7593 -0.3876 -0.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2017.7857156849 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 -0.0456197416 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.381983 0.000000 4.595234 6.703215 0.000000 3.059283 6.779910 2.242008 0.000000 4.522376 8.225662 2.864611 2.890721 0.000000 5.808210 9.007508 3.272226 3.997890 1.362568 0.000000 6.099866 10.320134 4.484989 4.194730 2.192903 2.261489 0.000000 3.215055 6.102421 1.412874 1.415508 2.492056 3.413294 4.366638 0.000000 5.051763 7.050041 1.455134 2.358409 3.931593 4.393438 5.123844 2.320578 0.000000 4.089548 6.953295 2.349721 1.439238 3.988121 4.844690 5.050937 2.274574 1.545066 0.000000 3.453784 6.790765 2.400701 2.418884 1.452543 2.463068 3.606543 1.533827 3.620148 3.615585 0.000000 2.780358 4.561384 2.437964 2.448932 3.829640 4.715820 5.834450 1.542128 3.113332 3.007575 2.517179 0.000000 6.383635 8.515885 2.437442 3.432445 4.372771 4.493386 4.994135 3.540390 1.522817 2.600020 4.526881 4.568713 0.000000 6.564682 9.504462 2.983921 3.530577 3.767546 3.783861 3.769260 3.832032 2.572765 3.140333 4.395060 5.187861 1.529160 0.000000 1.766305 4.011527 3.754908 3.038080 4.595591 5.668069 6.525018 2.599357 4.275508 3.742734 3.244386 1.401073 5.754568 6.286097 0.000000 4.048309 4.014571 2.746255 3.585120 4.730828 5.328081 6.776029 2.533272 3.352670 3.742314 3.476501 1.398259 4.744118 5.651258 2.388223 0.000000 2.681722 2.719148 4.867248 4.366790 5.911786 6.912581 7.895529 3.880258 5.308820 4.864183 4.507635 2.443309 6.825619 7.521249 1.392757 2.776682 0.000000 4.545011 2.728957 4.127169 4.768743 6.017675 6.631009 8.105528 3.835300 4.586993 4.863818 4.678963 2.442727 5.984972 6.990428 2.781130 1.390263 2.422731 0.000000 4.773148 9.113848 3.719839 3.071073 1.343542 2.210139 1.327127 3.274794 4.429394 4.148153 2.517613 4.673627 4.679929 3.750389 5.250074 5.739296 6.624434 7.022621 0.000000 3.983742 1.761442 4.993048 5.061833 6.500149 7.309333 8.578236 4.341057 5.414932 5.316457 5.080410 2.799977 6.902124 7.804475 2.391674 2.387535 1.388513 1.388332 7.382004 0.000000 6.561267 10.192682 4.187599 4.578879 2.094563 1.321137 1.362339 4.350781 5.039572 5.355555 3.494873 5.778775 4.834840 3.742564 6.663468 6.491816 7.974515 7.827838 2.099643 8.468088 0.000000 5.399680 6.499667 2.074007 3.126256 4.840657 5.261399 6.183207 2.906879 1.093115 2.174945 4.309027 3.186950 2.152658 3.501443 4.335487 3.021708 5.127793 4.061085 5.453593 4.991977 6.016492 0.000000 4.729502 7.957485 3.162980 2.052180 4.367304 5.190189 4.953837 3.164563 2.218101 1.088639 4.302567 4.051503 2.674780 2.893053 4.677767 4.829788 5.817875 5.942276 4.209413 6.349239 5.442089 2.928990 0.000000 3.917138 6.275953 3.028797 2.083187 4.857550 5.780734 6.065632 2.784600 2.193260 1.093279 4.232898 2.948158 3.394255 4.162202 3.433270 3.575067 4.336624 4.451974 5.072594 4.757752 6.380971 2.316088 1.783575 0.000000 4.096473 6.593657 2.661874 3.344029 2.065937 2.541041 4.228048 2.146641 4.066555 4.373623 1.087867 2.724612 4.949956 4.947218 3.553408 3.307762 4.615056 4.425018 3.338832 4.959184 3.785533 4.592600 5.157714 4.924158 0.000000 2.737268 6.661818 3.337002 2.702152 2.073800 3.241888 3.974017 2.156953 4.409038 4.073399 1.087730 2.741459 5.415337 5.238368 2.968933 3.900304 4.206390 4.916954 2.755748 5.021150 4.113650 5.063466 4.716700 4.545097 1.769079 0.000000 6.890953 8.887285 3.358693 3.987417 5.339312 5.540474 5.810120 4.330220 2.115603 2.847920 5.455123 5.211504 1.095643 2.169151 6.293605 5.355643 7.289591 6.484484 5.502720 7.351607 5.786843 2.437380 2.670988 3.437430 5.943152 6.265569 0.000000 7.072292 8.678838 2.699515 4.246449 4.771793 4.622380 5.480847 4.029950 2.134228 3.514028 4.907285 4.945048 1.094964 2.162918 6.246247 4.848314 7.230258 6.044436 5.276937 7.122076 5.053731 2.422070 3.738900 4.213660 5.105993 5.895883 1.755004 0.000000 7.639677 10.511411 3.991004 4.601317 4.655100 4.464857 4.275787 4.916223 3.504742 4.118623 5.414149 6.256903 2.165691 1.093237 7.372617 6.642013 8.593063 7.964589 4.535664 8.831940 4.199302 4.306907 3.728689 5.091267 5.913258 6.268140 2.480564 2.511690 0.000000 6.111118 9.555665 3.331880 3.125031 3.721034 4.048187 3.511049 3.806648 2.835611 2.818090 4.370051 5.187657 2.187654 1.093438 6.099174 5.879682 7.384296 7.200377 3.377112 7.843828 3.878230 3.842403 2.284995 3.851820 5.123193 5.034779 2.561358 3.085136 1.764881 0.000000 6.408244 9.414368 2.727138 3.539435 2.963534 2.750507 3.034949 3.547847 2.880771 3.546232 3.766189 4.991555 2.174245 1.090559 6.129077 5.472036 7.396663 6.852750 3.113971 7.686309 2.750231 3.846208 3.522852 4.606396 4.211112 4.672295 3.078241 2.498479 1.764117 1.766578 0.000000 4.915102 4.865231 2.332145 3.824486 4.656188 5.002783 6.612459 2.690681 2.971779 3.799905 3.614851 2.137961 4.162018 5.152214 3.368759 1.081404 3.858082 2.136522 5.734101 3.366709 6.163673 2.575055 4.840528 3.824442 3.330027 4.293501 4.832800 4.061008 6.061802 5.568162 4.949419 0.000000 2.785499 2.862135 5.842425 5.063458 6.630989 7.711003 8.534985 4.750957 6.240611 5.619666 5.259456 3.419799 7.754172 8.384880 2.153107 3.858084 1.081411 3.403719 7.229367 2.154327 8.721178 6.095301 6.488560 5.032096 5.428705 4.774256 8.174844 8.224557 9.463562 8.151121 8.276083 4.939485 0.000000 5.626774 2.877995 4.725495 5.671090 6.799338 7.260536 8.878726 4.686709 5.125690 5.619220 5.520040 3.419928 6.404769 7.526347 3.863124 2.153445 3.403957 1.081999 7.869317 2.154117 8.483565 4.445068 6.685662 5.207511 5.142010 5.857793 6.866512 6.301982 8.432230 7.854231 7.399574 2.467882 4.299293 0.000000 4.189849 8.958813 4.107449 2.820994 2.129285 3.235951 2.153180 3.385597 4.628825 3.978533 2.838903 4.647206 5.039812 4.202180 4.974743 5.870342 6.345520 7.078244 1.077498 7.259259 3.156212 5.628930 3.951362 4.788189 3.825180 2.745919 5.726842 5.791169 5.028893 3.583170 3.799192 6.033666 6.829793 8.007319 0.000000 7.631203 11.086549 4.962974 5.575447 3.134852 2.099566 2.153690 5.306919 5.765041 6.232262 4.482834 6.720298 5.339501 4.185646 7.670654 7.317968 8.958782 8.652463 3.141344 9.376359 1.078763 6.707322 6.268368 7.280756 4.632614 5.140146 6.268921 5.407585 4.396251 4.464877 3.197486 6.881379 9.734899 9.231650 4.169402 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5126783 0.1525215 0.1385214 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= 7.50D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93809921156 -1777.93809921149 0.000000000070 -1777.93809921 2 1.772220358121e+03 -8.220516801284e+03 2.652612385226e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 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= 2.45D+02 6.63D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 4.26D+01 8.78D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.02D-01 3.83D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.93D-03 2.51D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.76D-06 2.32D-04. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.52D-08 1.17D-05. 45 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.17D-11 3.58D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.46D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 687 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.642 -6.115 269.449 9.800 -43.225 259.779 369.329 -7.100 287.311 11.694 -54.894 283.017 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80029.500S Fri Aug 27 16:35:46 2021 -1.43540174e+00 1.35482706e+00 6.05443181e-01 3.61641647e+02 -6.11523260e+00 2.69449167e+02 9.80040782e+00 -4.32249549e+01 2.59778756e+02 -8.5505 -2.2136 -0.0020 -0.0016 0.0013 8.1650 32.9970 44.6289 51.2122 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 32.9085 44.4937 51.1577 64.1655 86.4305 94.2710 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-0.0520462 -0.0832222 -0.0062928 -0.0675107 -0.0510661 0.0307512 -0.0855264 0.0901087 0.0478003 -0.3119271 0.1925652 0.1879031 0.1831748 -0.2973618 -0.2104173 0.1373397 -0.1758825 -0.3933731 -0.3288234 0.1488678 -0.0362474 0.1609841 -0.2574191 0.0479357 0.0105141 0.0026895 -0.072724 0.5838494 -0.4600348 -0.2112776 -0.346578 0.485258 0.1159563 -0.2255038 0.2374989 0.2741524 0.921517 -0.8048997 -0.1635182 -0.8162326 0.694578 0.1953401 -0.2067042 0.2324483 0.3589864 0.1771085 -0.0498622 -0.1539195 -0.0992255 0.1809602 -0.1897115 -0.1542797 -0.2369678 0.6273402 -0.037283 0.0878515 0.0477712 0.0032181 -0.1253509 -0.1222163 0.0038521 -0.1201954 -0.0425099 -0.0883095 -0.0374981 0.091312 -0.0018836 0.0799712 -0.0420628 0.0817616 0.0025233 0.0422411 0.0031377 0.1096217 -0.0334432 0.0155967 -0.1873996 0.0298665 -0.0538192 0.012216 0.0490279 0.0601006 0.0702146 0.0431996 -0.0188601 0.0252662 0.0272681 0.089437 0.0092293 0.0557351 0.0356203 0.0766944 -0.0120598 0.0302395 0.0667414 -0.0267989 -0.0775795 -0.0421308 0.0199791 -0.0648165 -0.1129696 -0.0138308 -0.1049629 -0.1289612 -0.0122077 0.0224235 0.008573 0.0884105 0.0445193 0.029969 0.0281335 0.0596047 0.0385145 0.0673101 0.0034831 0.0357907 -0.2254001 -0.1749324 0.1102583 -0.0759774 0.1038643 0.0387671 0.0012055 -0.083785 0.0052483 0.0649321 0.1053922 0.0099034 0.0081365 0.0064833 0.0499647 0.0566964 0.026706 0.0121216 -0.2010335 0.0196454 -0.111615 0.0375494 -0.065722 -0.0865827 0.0030088 0.0510516 0.0071369 0.0810002 0.1430175 0.0320293 -0.0464594 0.0253518 0.1529484 0.0155172 -0.0594668 0.0179055 0.0477206 0.1239378 0.0539773 -0.0388169 0.0570693 0.1586724 0.0121737 -0.0340897 0.0094293 0.0891994 0.1381741 0.0515655 0.0372371 0.0530095 0.1477587 -0.0574017 0.0295989 -0.0506288 0.0223312 0.1628854 0.0357255 0.0144975 0.0514828 0.1387238 0.0344113 -0.0013867 0.0553424 0.1229711 0.1300949 0.0746791 -0.0022365 0.0628324 0.0926176 0.0672674 -0.0036783 0.0606996 0.0928086 298.342565|-68.6240509|282.2388284|-9.2217705|13.0732614|310.2881773 0.000002313 0.000009630 0.000003254 0.000014016 -0.000002036 -0.000011791 0.000003374 0.000004349 0.000008693 0.000012079 0.000012698 0.000015985 -0.000010552 0.000004194 0.000012538 -0.000020706 0.000006971 0.000006589 0.000012323 -0.000001632 -0.000001124 -0.000021163 -0.000015639 -0.000028048 -0.000000854 -0.000004811 0.000002534 -0.000000213 -0.000000908 -0.000010564 -0.000008291 0.000013832 -0.000007475 -0.000000401 0.000012674 0.000014852 0.000007830 -0.000004754 0.000008947 0.000000266 -0.000005839 0.000002360 -0.000000311 0.000005807 -0.000013876 -0.000002156 0.000003628 -0.000008407 0.000014917 -0.000003216 0.000004308 0.000002562 0.000003550 -0.000012734 -0.000001535 -0.000001028 -0.000011236 -0.000000583 0.000007911 -0.000007358 0.000005460 -0.000024908 -0.000001547 -0.000000113 -0.000005211 -0.000000330 0.000003225 -0.000007433 0.000009758 0.000003221 -0.000004885 0.000007645 0.000009424 0.000005997 0.000001118 0.000004524 0.000000410 -0.000003279 -0.000005287 -0.000006616 0.000006592 -0.000004844 -0.000006256 0.000002645 -0.000008093 -0.000004265 0.000007143 -0.000000641 -0.000006415 0.000010780 -0.000001732 0.000001100 0.000007147 -0.000003027 0.000001057 -0.000005859 0.000006560 0.000007769 -0.000008407 -0.000003859 0.000005248 -0.000007374 0.000000643 -0.000000923 0.000006283 -0.000008375 -0.000000049 0.000000241 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 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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_RS/water/CONF98/o #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_RS CONF98 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 2017.7857156849 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 -0.0456197416 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381983 0.000000 4.595234 6.703215 0.000000 3.059283 6.779910 2.242008 0.000000 4.522376 8.225662 2.864611 2.890721 0.000000 5.808210 9.007508 3.272226 3.997890 1.362568 0.000000 6.099866 10.320134 4.484989 4.194730 2.192903 2.261489 0.000000 3.215055 6.102421 1.412874 1.415508 2.492056 3.413294 4.366638 0.000000 5.051763 7.050041 1.455134 2.358409 3.931593 4.393438 5.123844 2.320578 0.000000 4.089548 6.953295 2.349721 1.439238 3.988121 4.844690 5.050937 2.274574 1.545066 0.000000 3.453784 6.790765 2.400701 2.418884 1.452543 2.463068 3.606543 1.533827 3.620148 3.615585 0.000000 2.780358 4.561384 2.437964 2.448932 3.829640 4.715820 5.834450 1.542128 3.113332 3.007575 2.517179 0.000000 6.383635 8.515885 2.437442 3.432445 4.372771 4.493386 4.994135 3.540390 1.522817 2.600020 4.526881 4.568713 0.000000 6.564682 9.504462 2.983921 3.530577 3.767546 3.783861 3.769260 3.832032 2.572765 3.140333 4.395060 5.187861 1.529160 0.000000 1.766305 4.011527 3.754908 3.038080 4.595591 5.668069 6.525018 2.599357 4.275508 3.742734 3.244386 1.401073 5.754568 6.286097 0.000000 4.048309 4.014571 2.746255 3.585120 4.730828 5.328081 6.776029 2.533272 3.352670 3.742314 3.476501 1.398259 4.744118 5.651258 2.388223 0.000000 2.681722 2.719148 4.867248 4.366790 5.911786 6.912581 7.895529 3.880258 5.308820 4.864183 4.507635 2.443309 6.825619 7.521249 1.392757 2.776682 0.000000 4.545011 2.728957 4.127169 4.768743 6.017675 6.631009 8.105528 3.835300 4.586993 4.863818 4.678963 2.442727 5.984972 6.990428 2.781130 1.390263 2.422731 0.000000 4.773148 9.113848 3.719839 3.071073 1.343542 2.210139 1.327127 3.274794 4.429394 4.148153 2.517613 4.673627 4.679929 3.750389 5.250074 5.739296 6.624434 7.022621 0.000000 3.983742 1.761442 4.993048 5.061833 6.500149 7.309333 8.578236 4.341057 5.414932 5.316457 5.080410 2.799977 6.902124 7.804475 2.391674 2.387535 1.388513 1.388332 7.382004 0.000000 6.561267 10.192682 4.187599 4.578879 2.094563 1.321137 1.362339 4.350781 5.039572 5.355555 3.494873 5.778775 4.834840 3.742564 6.663468 6.491816 7.974515 7.827838 2.099643 8.468088 0.000000 5.399680 6.499667 2.074007 3.126256 4.840657 5.261399 6.183207 2.906879 1.093115 2.174945 4.309027 3.186950 2.152658 3.501443 4.335487 3.021708 5.127793 4.061085 5.453593 4.991977 6.016492 0.000000 4.729502 7.957485 3.162980 2.052180 4.367304 5.190189 4.953837 3.164563 2.218101 1.088639 4.302567 4.051503 2.674780 2.893053 4.677767 4.829788 5.817875 5.942276 4.209413 6.349239 5.442089 2.928990 0.000000 3.917138 6.275953 3.028797 2.083187 4.857550 5.780734 6.065632 2.784600 2.193260 1.093279 4.232898 2.948158 3.394255 4.162202 3.433270 3.575067 4.336624 4.451974 5.072594 4.757752 6.380971 2.316088 1.783575 0.000000 4.096473 6.593657 2.661874 3.344029 2.065937 2.541041 4.228048 2.146641 4.066555 4.373623 1.087867 2.724612 4.949956 4.947218 3.553408 3.307762 4.615056 4.425018 3.338832 4.959184 3.785533 4.592600 5.157714 4.924158 0.000000 2.737268 6.661818 3.337002 2.702152 2.073800 3.241888 3.974017 2.156953 4.409038 4.073399 1.087730 2.741459 5.415337 5.238368 2.968933 3.900304 4.206390 4.916954 2.755748 5.021150 4.113650 5.063466 4.716700 4.545097 1.769079 0.000000 6.890953 8.887285 3.358693 3.987417 5.339312 5.540474 5.810120 4.330220 2.115603 2.847920 5.455123 5.211504 1.095643 2.169151 6.293605 5.355643 7.289591 6.484484 5.502720 7.351607 5.786843 2.437380 2.670988 3.437430 5.943152 6.265569 0.000000 7.072292 8.678838 2.699515 4.246449 4.771793 4.622380 5.480847 4.029950 2.134228 3.514028 4.907285 4.945048 1.094964 2.162918 6.246247 4.848314 7.230258 6.044436 5.276937 7.122076 5.053731 2.422070 3.738900 4.213660 5.105993 5.895883 1.755004 0.000000 7.639677 10.511411 3.991004 4.601317 4.655100 4.464857 4.275787 4.916223 3.504742 4.118623 5.414149 6.256903 2.165691 1.093237 7.372617 6.642013 8.593063 7.964589 4.535664 8.831940 4.199302 4.306907 3.728689 5.091267 5.913258 6.268140 2.480564 2.511690 0.000000 6.111118 9.555665 3.331880 3.125031 3.721034 4.048187 3.511049 3.806648 2.835611 2.818090 4.370051 5.187657 2.187654 1.093438 6.099174 5.879682 7.384296 7.200377 3.377112 7.843828 3.878230 3.842403 2.284995 3.851820 5.123193 5.034779 2.561358 3.085136 1.764881 0.000000 6.408244 9.414368 2.727138 3.539435 2.963534 2.750507 3.034949 3.547847 2.880771 3.546232 3.766189 4.991555 2.174245 1.090559 6.129077 5.472036 7.396663 6.852750 3.113971 7.686309 2.750231 3.846208 3.522852 4.606396 4.211112 4.672295 3.078241 2.498479 1.764117 1.766578 0.000000 4.915102 4.865231 2.332145 3.824486 4.656188 5.002783 6.612459 2.690681 2.971779 3.799905 3.614851 2.137961 4.162018 5.152214 3.368759 1.081404 3.858082 2.136522 5.734101 3.366709 6.163673 2.575055 4.840528 3.824442 3.330027 4.293501 4.832800 4.061008 6.061802 5.568162 4.949419 0.000000 2.785499 2.862135 5.842425 5.063458 6.630989 7.711003 8.534985 4.750957 6.240611 5.619666 5.259456 3.419799 7.754172 8.384880 2.153107 3.858084 1.081411 3.403719 7.229367 2.154327 8.721178 6.095301 6.488560 5.032096 5.428705 4.774256 8.174844 8.224557 9.463562 8.151121 8.276083 4.939485 0.000000 5.626774 2.877995 4.725495 5.671090 6.799338 7.260536 8.878726 4.686709 5.125690 5.619220 5.520040 3.419928 6.404769 7.526347 3.863124 2.153445 3.403957 1.081999 7.869317 2.154117 8.483565 4.445068 6.685662 5.207511 5.142010 5.857793 6.866512 6.301982 8.432230 7.854231 7.399574 2.467882 4.299293 0.000000 4.189849 8.958813 4.107449 2.820994 2.129285 3.235951 2.153180 3.385597 4.628825 3.978533 2.838903 4.647206 5.039812 4.202180 4.974743 5.870342 6.345520 7.078244 1.077498 7.259259 3.156212 5.628930 3.951362 4.788189 3.825180 2.745919 5.726842 5.791169 5.028893 3.583170 3.799192 6.033666 6.829793 8.007319 0.000000 7.631203 11.086549 4.962974 5.575447 3.134852 2.099566 2.153690 5.306919 5.765041 6.232262 4.482834 6.720298 5.339501 4.185646 7.670654 7.317968 8.958782 8.652463 3.141344 9.376359 1.078763 6.707322 6.268368 7.280756 4.632614 5.140146 6.268921 5.407585 4.396251 4.464877 3.197486 6.881379 9.734899 9.231650 4.169402 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5126783 0.1525215 0.1385214 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= 7.50D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93809921158 -1777.93809921 1 1.772220357841e+03 -8.220516797544e+03 2.652612381767e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT838.300S Fri Aug 27 16:36:26 2021 GINC-DEPAZ11 PAULAPLA 27-Aug-2021 0 Wavefunction etaconazole_RSCONF98 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9380992 RMSD=1.530e-09 Dipole=0.0738441,-1.9507041,-0.6721577 Quadrupole=2.9908797,-8.1576212,5.1667415,13.4816113,5.2845807,-0.4877098 PG=C01 [X(C14H15Cl2N3O2)] 0 1.3608982823 -0.6613296669 2.4271733939 0 4.1208241699 -3.5800543215 -1.1546686649 0 -1.2346482576 0.4510899329 -1.1979941074 0 -1.2698225536 -0.0674068807 0.9829518423 0 -0.8734953032 2.750121972 0.4723409353 0 -1.2150789665 3.6468535903 -0.495018619 0 -2.5119113968 3.9235429515 1.3369210157 0 -0.4081455031 0.3595332837 -0.0557486716 0 -2.258024928 -0.578390743 -1.0965776056 0 -2.1606861561 -1.0234285473 0.3798010675 0 0.157877886 1.7484996381 0.2652093397 0 0.7469572311 -0.6362563659 -0.2844384699 0 -3.6035114354 -0.0147512486 -1.5335541414 0 -4.0866532313 1.194141186 -0.7313809196 0 1.563103188 -1.137259716 0.7382569976 0 1.0229240684 -1.0635155146 -1.586905157 0 2.5956293379 -2.0367605519 0.484170069 0 2.0464462689 -1.9594388714 -1.8742289598 0 -1.6618561053 2.9260574173 1.5459508671 0 2.8200955043 -2.4387280748 -0.8257941688 0 -2.1975616488 4.3232056481 0.0730299166 0 -1.97480446 -1.4050590931 -1.7533168945 0 -3.1086134509 -0.9759212834 0.9130100561 0 -1.7409450279 -2.0293408595 0.4647560868 0 0.7789970187 2.0735086204 -0.5666769233 0 0.7724102431 1.6930513396 1.1609948822 0 -4.3263311944 -0.8348500175 -1.4600549618 0 -3.5353156142 0.2449926802 -2.5950756243 0 -5.084813404 1.4931544442 -1.0621911295 0 -4.143242703 0.9789329375 0.3391744129 0 -3.4212095793 2.0472103602 -0.8684058941 0 0.4126990531 -0.6851425066 -2.39554191 0 3.207778435 -2.4112183059 1.2931846659 0 2.2327244457 -2.2762344775 -2.8919038725 0 -1.5731319325 2.3296842895 2.4389616818 0 -2.6982446509 5.1317557867 -0.4361787961 Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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_RS/water/CONF98/o #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_RS CONF98 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 2017.7857156849 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 -0.0456197416 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381983 0.000000 4.595234 6.703215 0.000000 3.059283 6.779910 2.242008 0.000000 4.522376 8.225662 2.864611 2.890721 0.000000 5.808210 9.007508 3.272226 3.997890 1.362568 0.000000 6.099866 10.320134 4.484989 4.194730 2.192903 2.261489 0.000000 3.215055 6.102421 1.412874 1.415508 2.492056 3.413294 4.366638 0.000000 5.051763 7.050041 1.455134 2.358409 3.931593 4.393438 5.123844 2.320578 0.000000 4.089548 6.953295 2.349721 1.439238 3.988121 4.844690 5.050937 2.274574 1.545066 0.000000 3.453784 6.790765 2.400701 2.418884 1.452543 2.463068 3.606543 1.533827 3.620148 3.615585 0.000000 2.780358 4.561384 2.437964 2.448932 3.829640 4.715820 5.834450 1.542128 3.113332 3.007575 2.517179 0.000000 6.383635 8.515885 2.437442 3.432445 4.372771 4.493386 4.994135 3.540390 1.522817 2.600020 4.526881 4.568713 0.000000 6.564682 9.504462 2.983921 3.530577 3.767546 3.783861 3.769260 3.832032 2.572765 3.140333 4.395060 5.187861 1.529160 0.000000 1.766305 4.011527 3.754908 3.038080 4.595591 5.668069 6.525018 2.599357 4.275508 3.742734 3.244386 1.401073 5.754568 6.286097 0.000000 4.048309 4.014571 2.746255 3.585120 4.730828 5.328081 6.776029 2.533272 3.352670 3.742314 3.476501 1.398259 4.744118 5.651258 2.388223 0.000000 2.681722 2.719148 4.867248 4.366790 5.911786 6.912581 7.895529 3.880258 5.308820 4.864183 4.507635 2.443309 6.825619 7.521249 1.392757 2.776682 0.000000 4.545011 2.728957 4.127169 4.768743 6.017675 6.631009 8.105528 3.835300 4.586993 4.863818 4.678963 2.442727 5.984972 6.990428 2.781130 1.390263 2.422731 0.000000 4.773148 9.113848 3.719839 3.071073 1.343542 2.210139 1.327127 3.274794 4.429394 4.148153 2.517613 4.673627 4.679929 3.750389 5.250074 5.739296 6.624434 7.022621 0.000000 3.983742 1.761442 4.993048 5.061833 6.500149 7.309333 8.578236 4.341057 5.414932 5.316457 5.080410 2.799977 6.902124 7.804475 2.391674 2.387535 1.388513 1.388332 7.382004 0.000000 6.561267 10.192682 4.187599 4.578879 2.094563 1.321137 1.362339 4.350781 5.039572 5.355555 3.494873 5.778775 4.834840 3.742564 6.663468 6.491816 7.974515 7.827838 2.099643 8.468088 0.000000 5.399680 6.499667 2.074007 3.126256 4.840657 5.261399 6.183207 2.906879 1.093115 2.174945 4.309027 3.186950 2.152658 3.501443 4.335487 3.021708 5.127793 4.061085 5.453593 4.991977 6.016492 0.000000 4.729502 7.957485 3.162980 2.052180 4.367304 5.190189 4.953837 3.164563 2.218101 1.088639 4.302567 4.051503 2.674780 2.893053 4.677767 4.829788 5.817875 5.942276 4.209413 6.349239 5.442089 2.928990 0.000000 3.917138 6.275953 3.028797 2.083187 4.857550 5.780734 6.065632 2.784600 2.193260 1.093279 4.232898 2.948158 3.394255 4.162202 3.433270 3.575067 4.336624 4.451974 5.072594 4.757752 6.380971 2.316088 1.783575 0.000000 4.096473 6.593657 2.661874 3.344029 2.065937 2.541041 4.228048 2.146641 4.066555 4.373623 1.087867 2.724612 4.949956 4.947218 3.553408 3.307762 4.615056 4.425018 3.338832 4.959184 3.785533 4.592600 5.157714 4.924158 0.000000 2.737268 6.661818 3.337002 2.702152 2.073800 3.241888 3.974017 2.156953 4.409038 4.073399 1.087730 2.741459 5.415337 5.238368 2.968933 3.900304 4.206390 4.916954 2.755748 5.021150 4.113650 5.063466 4.716700 4.545097 1.769079 0.000000 6.890953 8.887285 3.358693 3.987417 5.339312 5.540474 5.810120 4.330220 2.115603 2.847920 5.455123 5.211504 1.095643 2.169151 6.293605 5.355643 7.289591 6.484484 5.502720 7.351607 5.786843 2.437380 2.670988 3.437430 5.943152 6.265569 0.000000 7.072292 8.678838 2.699515 4.246449 4.771793 4.622380 5.480847 4.029950 2.134228 3.514028 4.907285 4.945048 1.094964 2.162918 6.246247 4.848314 7.230258 6.044436 5.276937 7.122076 5.053731 2.422070 3.738900 4.213660 5.105993 5.895883 1.755004 0.000000 7.639677 10.511411 3.991004 4.601317 4.655100 4.464857 4.275787 4.916223 3.504742 4.118623 5.414149 6.256903 2.165691 1.093237 7.372617 6.642013 8.593063 7.964589 4.535664 8.831940 4.199302 4.306907 3.728689 5.091267 5.913258 6.268140 2.480564 2.511690 0.000000 6.111118 9.555665 3.331880 3.125031 3.721034 4.048187 3.511049 3.806648 2.835611 2.818090 4.370051 5.187657 2.187654 1.093438 6.099174 5.879682 7.384296 7.200377 3.377112 7.843828 3.878230 3.842403 2.284995 3.851820 5.123193 5.034779 2.561358 3.085136 1.764881 0.000000 6.408244 9.414368 2.727138 3.539435 2.963534 2.750507 3.034949 3.547847 2.880771 3.546232 3.766189 4.991555 2.174245 1.090559 6.129077 5.472036 7.396663 6.852750 3.113971 7.686309 2.750231 3.846208 3.522852 4.606396 4.211112 4.672295 3.078241 2.498479 1.764117 1.766578 0.000000 4.915102 4.865231 2.332145 3.824486 4.656188 5.002783 6.612459 2.690681 2.971779 3.799905 3.614851 2.137961 4.162018 5.152214 3.368759 1.081404 3.858082 2.136522 5.734101 3.366709 6.163673 2.575055 4.840528 3.824442 3.330027 4.293501 4.832800 4.061008 6.061802 5.568162 4.949419 0.000000 2.785499 2.862135 5.842425 5.063458 6.630989 7.711003 8.534985 4.750957 6.240611 5.619666 5.259456 3.419799 7.754172 8.384880 2.153107 3.858084 1.081411 3.403719 7.229367 2.154327 8.721178 6.095301 6.488560 5.032096 5.428705 4.774256 8.174844 8.224557 9.463562 8.151121 8.276083 4.939485 0.000000 5.626774 2.877995 4.725495 5.671090 6.799338 7.260536 8.878726 4.686709 5.125690 5.619220 5.520040 3.419928 6.404769 7.526347 3.863124 2.153445 3.403957 1.081999 7.869317 2.154117 8.483565 4.445068 6.685662 5.207511 5.142010 5.857793 6.866512 6.301982 8.432230 7.854231 7.399574 2.467882 4.299293 0.000000 4.189849 8.958813 4.107449 2.820994 2.129285 3.235951 2.153180 3.385597 4.628825 3.978533 2.838903 4.647206 5.039812 4.202180 4.974743 5.870342 6.345520 7.078244 1.077498 7.259259 3.156212 5.628930 3.951362 4.788189 3.825180 2.745919 5.726842 5.791169 5.028893 3.583170 3.799192 6.033666 6.829793 8.007319 0.000000 7.631203 11.086549 4.962974 5.575447 3.134852 2.099566 2.153690 5.306919 5.765041 6.232262 4.482834 6.720298 5.339501 4.185646 7.670654 7.317968 8.958782 8.652463 3.141344 9.376359 1.078763 6.707322 6.268368 7.280756 4.632614 5.140146 6.268921 5.407585 4.396251 4.464877 3.197486 6.881379 9.734899 9.231650 4.169402 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5126783 0.1525215 0.1385214 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= 7.50D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93809921158 -1777.93809921 1 1.772220357841e+03 -8.220516797544e+03 2.652612381767e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0209 246.93 0.0025 0.000 84 86 -0.42045 85 86 0.16465 85 87 0.51909 -1777.75358291 2 Singlet-A 5.4891 225.87 0.1741 0.000 84 86 0.14480 84 87 0.26774 85 86 0.61299 85 87 -0.13962 3 Singlet-A 5.7593 215.28 0.0112 0.000 81 86 0.17989 82 86 0.60252 83 86 -0.15535 84 86 0.17668 85 88 0.12937 85 89 -0.10002 4 Singlet-A 5.7714 214.82 0.0114 0.000 82 86 -0.12745 83 86 0.12579 85 88 0.48702 85 89 -0.43341 5 Singlet-A 5.8013 213.72 0.0261 0.000 81 86 0.46880 83 86 0.43403 84 86 -0.14253 84 87 0.14401 85 89 0.11304 6 Singlet-A 5.8997 210.15 0.0311 0.000 82 87 0.47815 83 87 -0.31517 84 87 0.33612 85 86 -0.11146 85 87 0.11915 7 Singlet-A 5.9212 209.39 0.0182 0.000 81 87 0.46954 82 87 0.30598 83 86 -0.10320 83 87 0.36401 85 87 -0.12579 8 Singlet-A 5.9911 206.95 0.0725 0.000 81 86 0.46445 82 86 -0.28276 82 87 0.12022 83 86 -0.34652 83 87 -0.12145 84 86 0.12394 84 87 -0.11329 9 Singlet-A 6.0310 205.58 0.0023 0.000 83 88 0.10214 83 89 -0.11091 84 88 0.49021 84 89 -0.44667 10 Singlet-A 6.0857 203.73 0.4227 0.000 81 87 0.37634 82 87 -0.19645 83 86 0.25895 84 86 0.32851 85 87 0.31370 PT33354.900S Fri Aug 27 16:59:44 2021 GINC-DEPAZ11 PAULAPLA 27-Aug-2021 0 Electronic spectrum etaconazole_RS CONF98 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9380992 RMSD=1.350e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.3608982823 -0.6613296669 2.4271733939 0 4.1208241699 -3.5800543215 -1.1546686649 0 -1.2346482576 0.4510899329 -1.1979941074 0 -1.2698225536 -0.0674068807 0.9829518423 0 -0.8734953032 2.750121972 0.4723409353 0 -1.2150789665 3.6468535903 -0.495018619 0 -2.5119113968 3.9235429515 1.3369210157 0 -0.4081455031 0.3595332837 -0.0557486716 0 -2.258024928 -0.578390743 -1.0965776056 0 -2.1606861561 -1.0234285473 0.3798010675 0 0.157877886 1.7484996381 0.2652093397 0 0.7469572311 -0.6362563659 -0.2844384699 0 -3.6035114354 -0.0147512486 -1.5335541414 0 -4.0866532313 1.194141186 -0.7313809196 0 1.563103188 -1.137259716 0.7382569976 0 1.0229240684 -1.0635155146 -1.586905157 0 2.5956293379 -2.0367605519 0.484170069 0 2.0464462689 -1.9594388714 -1.8742289598 0 -1.6618561053 2.9260574173 1.5459508671 0 2.8200955043 -2.4387280748 -0.8257941688 0 -2.1975616488 4.3232056481 0.0730299166 0 -1.97480446 -1.4050590931 -1.7533168945 0 -3.1086134509 -0.9759212834 0.9130100561 0 -1.7409450279 -2.0293408595 0.4647560868 0 0.7789970187 2.0735086204 -0.5666769233 0 0.7724102431 1.6930513396 1.1609948822 0 -4.3263311944 -0.8348500175 -1.4600549618 0 -3.5353156142 0.2449926802 -2.5950756243 0 -5.084813404 1.4931544442 -1.0621911295 0 -4.143242703 0.9789329375 0.3391744129 0 -3.4212095793 2.0472103602 -0.8684058941 0 0.4126990531 -0.6851425066 -2.39554191 0 3.207778435 -2.4112183059 1.2931846659 0 2.2327244457 -2.2762344775 -2.8919038725 0 -1.5731319325 2.3296842895 2.4389616818 0 -2.6982446509 5.1317557867 -0.4361787961 Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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_RS/water/CONF98/o #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_RS CONF98 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 2017.7857156849 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 -0.0456197416 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381983 0.000000 4.595234 6.703215 0.000000 3.059283 6.779910 2.242008 0.000000 4.522376 8.225662 2.864611 2.890721 0.000000 5.808210 9.007508 3.272226 3.997890 1.362568 0.000000 6.099866 10.320134 4.484989 4.194730 2.192903 2.261489 0.000000 3.215055 6.102421 1.412874 1.415508 2.492056 3.413294 4.366638 0.000000 5.051763 7.050041 1.455134 2.358409 3.931593 4.393438 5.123844 2.320578 0.000000 4.089548 6.953295 2.349721 1.439238 3.988121 4.844690 5.050937 2.274574 1.545066 0.000000 3.453784 6.790765 2.400701 2.418884 1.452543 2.463068 3.606543 1.533827 3.620148 3.615585 0.000000 2.780358 4.561384 2.437964 2.448932 3.829640 4.715820 5.834450 1.542128 3.113332 3.007575 2.517179 0.000000 6.383635 8.515885 2.437442 3.432445 4.372771 4.493386 4.994135 3.540390 1.522817 2.600020 4.526881 4.568713 0.000000 6.564682 9.504462 2.983921 3.530577 3.767546 3.783861 3.769260 3.832032 2.572765 3.140333 4.395060 5.187861 1.529160 0.000000 1.766305 4.011527 3.754908 3.038080 4.595591 5.668069 6.525018 2.599357 4.275508 3.742734 3.244386 1.401073 5.754568 6.286097 0.000000 4.048309 4.014571 2.746255 3.585120 4.730828 5.328081 6.776029 2.533272 3.352670 3.742314 3.476501 1.398259 4.744118 5.651258 2.388223 0.000000 2.681722 2.719148 4.867248 4.366790 5.911786 6.912581 7.895529 3.880258 5.308820 4.864183 4.507635 2.443309 6.825619 7.521249 1.392757 2.776682 0.000000 4.545011 2.728957 4.127169 4.768743 6.017675 6.631009 8.105528 3.835300 4.586993 4.863818 4.678963 2.442727 5.984972 6.990428 2.781130 1.390263 2.422731 0.000000 4.773148 9.113848 3.719839 3.071073 1.343542 2.210139 1.327127 3.274794 4.429394 4.148153 2.517613 4.673627 4.679929 3.750389 5.250074 5.739296 6.624434 7.022621 0.000000 3.983742 1.761442 4.993048 5.061833 6.500149 7.309333 8.578236 4.341057 5.414932 5.316457 5.080410 2.799977 6.902124 7.804475 2.391674 2.387535 1.388513 1.388332 7.382004 0.000000 6.561267 10.192682 4.187599 4.578879 2.094563 1.321137 1.362339 4.350781 5.039572 5.355555 3.494873 5.778775 4.834840 3.742564 6.663468 6.491816 7.974515 7.827838 2.099643 8.468088 0.000000 5.399680 6.499667 2.074007 3.126256 4.840657 5.261399 6.183207 2.906879 1.093115 2.174945 4.309027 3.186950 2.152658 3.501443 4.335487 3.021708 5.127793 4.061085 5.453593 4.991977 6.016492 0.000000 4.729502 7.957485 3.162980 2.052180 4.367304 5.190189 4.953837 3.164563 2.218101 1.088639 4.302567 4.051503 2.674780 2.893053 4.677767 4.829788 5.817875 5.942276 4.209413 6.349239 5.442089 2.928990 0.000000 3.917138 6.275953 3.028797 2.083187 4.857550 5.780734 6.065632 2.784600 2.193260 1.093279 4.232898 2.948158 3.394255 4.162202 3.433270 3.575067 4.336624 4.451974 5.072594 4.757752 6.380971 2.316088 1.783575 0.000000 4.096473 6.593657 2.661874 3.344029 2.065937 2.541041 4.228048 2.146641 4.066555 4.373623 1.087867 2.724612 4.949956 4.947218 3.553408 3.307762 4.615056 4.425018 3.338832 4.959184 3.785533 4.592600 5.157714 4.924158 0.000000 2.737268 6.661818 3.337002 2.702152 2.073800 3.241888 3.974017 2.156953 4.409038 4.073399 1.087730 2.741459 5.415337 5.238368 2.968933 3.900304 4.206390 4.916954 2.755748 5.021150 4.113650 5.063466 4.716700 4.545097 1.769079 0.000000 6.890953 8.887285 3.358693 3.987417 5.339312 5.540474 5.810120 4.330220 2.115603 2.847920 5.455123 5.211504 1.095643 2.169151 6.293605 5.355643 7.289591 6.484484 5.502720 7.351607 5.786843 2.437380 2.670988 3.437430 5.943152 6.265569 0.000000 7.072292 8.678838 2.699515 4.246449 4.771793 4.622380 5.480847 4.029950 2.134228 3.514028 4.907285 4.945048 1.094964 2.162918 6.246247 4.848314 7.230258 6.044436 5.276937 7.122076 5.053731 2.422070 3.738900 4.213660 5.105993 5.895883 1.755004 0.000000 7.639677 10.511411 3.991004 4.601317 4.655100 4.464857 4.275787 4.916223 3.504742 4.118623 5.414149 6.256903 2.165691 1.093237 7.372617 6.642013 8.593063 7.964589 4.535664 8.831940 4.199302 4.306907 3.728689 5.091267 5.913258 6.268140 2.480564 2.511690 0.000000 6.111118 9.555665 3.331880 3.125031 3.721034 4.048187 3.511049 3.806648 2.835611 2.818090 4.370051 5.187657 2.187654 1.093438 6.099174 5.879682 7.384296 7.200377 3.377112 7.843828 3.878230 3.842403 2.284995 3.851820 5.123193 5.034779 2.561358 3.085136 1.764881 0.000000 6.408244 9.414368 2.727138 3.539435 2.963534 2.750507 3.034949 3.547847 2.880771 3.546232 3.766189 4.991555 2.174245 1.090559 6.129077 5.472036 7.396663 6.852750 3.113971 7.686309 2.750231 3.846208 3.522852 4.606396 4.211112 4.672295 3.078241 2.498479 1.764117 1.766578 0.000000 4.915102 4.865231 2.332145 3.824486 4.656188 5.002783 6.612459 2.690681 2.971779 3.799905 3.614851 2.137961 4.162018 5.152214 3.368759 1.081404 3.858082 2.136522 5.734101 3.366709 6.163673 2.575055 4.840528 3.824442 3.330027 4.293501 4.832800 4.061008 6.061802 5.568162 4.949419 0.000000 2.785499 2.862135 5.842425 5.063458 6.630989 7.711003 8.534985 4.750957 6.240611 5.619666 5.259456 3.419799 7.754172 8.384880 2.153107 3.858084 1.081411 3.403719 7.229367 2.154327 8.721178 6.095301 6.488560 5.032096 5.428705 4.774256 8.174844 8.224557 9.463562 8.151121 8.276083 4.939485 0.000000 5.626774 2.877995 4.725495 5.671090 6.799338 7.260536 8.878726 4.686709 5.125690 5.619220 5.520040 3.419928 6.404769 7.526347 3.863124 2.153445 3.403957 1.081999 7.869317 2.154117 8.483565 4.445068 6.685662 5.207511 5.142010 5.857793 6.866512 6.301982 8.432230 7.854231 7.399574 2.467882 4.299293 0.000000 4.189849 8.958813 4.107449 2.820994 2.129285 3.235951 2.153180 3.385597 4.628825 3.978533 2.838903 4.647206 5.039812 4.202180 4.974743 5.870342 6.345520 7.078244 1.077498 7.259259 3.156212 5.628930 3.951362 4.788189 3.825180 2.745919 5.726842 5.791169 5.028893 3.583170 3.799192 6.033666 6.829793 8.007319 0.000000 7.631203 11.086549 4.962974 5.575447 3.134852 2.099566 2.153690 5.306919 5.765041 6.232262 4.482834 6.720298 5.339501 4.185646 7.670654 7.317968 8.958782 8.652463 3.141344 9.376359 1.078763 6.707322 6.268368 7.280756 4.632614 5.140146 6.268921 5.407585 4.396251 4.464877 3.197486 6.881379 9.734899 9.231650 4.169402 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5126783 0.1525215 0.1385214 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= 1.04D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.94D-07 NBFU= 967 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1073 1072 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94217821438 -1778.00575861755 -0.063580403172 -1778.00569397253 0.000064645021 -1778.00621246268 -0.000518490152 -1778.00624463525 -0.000032172575 -1778.00624844720 -0.000003811943 -1778.00624885483 -0.000000407636 -1778.00624888325 -0.000000028415 -1778.00624888760 -0.000000004352 -1778.00624888834 -0.000000000737 -1778.00624888806 0.000000000276 -1778.00624888822 -0.000000000163 -1778.00624889 12 1.771908464331e+03 -8.220627811849e+03 2.652967139906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT34558.200S Fri Aug 27 17:23:49 2021 GINC-DEPAZ11 PAULAPLA 27-Aug-2021 0 Single Point etaconazole_RS CONF98 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0062489 RMSD=5.953e-09 Dipole=0.0717656,-1.8956532,-0.6566981 Quadrupole=2.7977563,-8.0625915,5.2648352,13.4401613,5.1516899,-0.5539793 PG=C01 [X(C14H15Cl2N3O2)] 0 1.3608982823 -0.6613296669 2.4271733939 0 4.1208241699 -3.5800543215 -1.1546686649 0 -1.2346482576 0.4510899329 -1.1979941074 0 -1.2698225536 -0.0674068807 0.9829518423 0 -0.8734953032 2.750121972 0.4723409353 0 -1.2150789665 3.6468535903 -0.495018619 0 -2.5119113968 3.9235429515 1.3369210157 0 -0.4081455031 0.3595332837 -0.0557486716 0 -2.258024928 -0.578390743 -1.0965776056 0 -2.1606861561 -1.0234285473 0.3798010675 0 0.157877886 1.7484996381 0.2652093397 0 0.7469572311 -0.6362563659 -0.2844384699 0 -3.6035114354 -0.0147512486 -1.5335541414 0 -4.0866532313 1.194141186 -0.7313809196 0 1.563103188 -1.137259716 0.7382569976 0 1.0229240684 -1.0635155146 -1.586905157 0 2.5956293379 -2.0367605519 0.484170069 0 2.0464462689 -1.9594388714 -1.8742289598 0 -1.6618561053 2.9260574173 1.5459508671 0 2.8200955043 -2.4387280748 -0.8257941688 0 -2.1975616488 4.3232056481 0.0730299166 0 -1.97480446 -1.4050590931 -1.7533168945 0 -3.1086134509 -0.9759212834 0.9130100561 0 -1.7409450279 -2.0293408595 0.4647560868 0 0.7789970187 2.0735086204 -0.5666769233 0 0.7724102431 1.6930513396 1.1609948822 0 -4.3263311944 -0.8348500175 -1.4600549618 0 -3.5353156142 0.2449926802 -2.5950756243 0 -5.084813404 1.4931544442 -1.0621911295 0 -4.143242703 0.9789329375 0.3391744129 0 -3.4212095793 2.0472103602 -0.8684058941 0 0.4126990531 -0.6851425066 -2.39554191 0 3.207778435 -2.4112183059 1.2931846659 0 2.2327244457 -2.2762344775 -2.8919038725 0 -1.5731319325 2.3296842895 2.4389616818 0 -2.6982446509 5.1317557867 -0.4361787961