Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization propiconazole_RR CONF25 water EM64L-G16RevC.01 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2622260/Gau-3486.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622260/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF25/op #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 propiconazole_RR CONF25 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 37 38 39 35 35 16 16 14 14 14 12 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 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 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 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 0 1 1 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 -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 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7305 1.7274 1.4009 1.433 1.3942 1.4153 1.3363 1.4397 1.3352 1.3064 1.3103 1.3476 1.5333 1.5289 1.5309 1.5161 1.0937 1.0966 1.0885 1.5249 1.0938 1.0954 1.0898 1.0874 1.393 1.3919 1.5221 1.0933 1.0922 1.3871 1.3837 1.0806 1.0911 1.0918 1.0906 1.3832 1.0811 1.383 1.0808 1.078 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|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 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.8064 105.6083 121.4585 109.6813 128.1063 102.3951 102.0626 105.6693 109.0506 110.1654 108.0511 112.7756 110.9333 102.9949 112.5414 107.1473 113.1074 110.3525 110.3402 103.7058 110.9957 108.8785 111.6217 113.1682 108.4073 115.0948 109.0579 107.1481 109.7887 109.354 105.9816 111.2444 109.4722 107.894 109.4791 110.582 108.0996 123.3318 119.4331 117.1067 113.9764 109.857 108.108 109.8445 108.8929 105.8218 121.9314 116.2035 121.8536 122.3286 119.4274 118.2438 112.4379 111.1258 110.9819 107.4986 107.0695 107.4853 118.9875 120.3049 120.7059 118.7175 120.2531 121.0294 110.4483 123.1678 126.3658 119.1919 119.822 120.9856 115.4014 121.5342 123.0632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 25.6361 141.5702 -96.4596 -4.7738 117.3583 -121.1808 -37.1549 -153.7684 83.2487 33.2286 -86.7611 153.9845 -171.7238 -0.9093 94.745 -144.1279 -26.7132 -74.2428 46.8843 164.299 1.1468 179.6886 171.1815 -10.2767 0.4134 -179.2021 -0.8184 -179.3025 0.2423 179.8513 72.0753 -49.0478 -168.0487 -173.5272 65.3498 -53.6511 -49.4296 -170.5526 70.4465 164.3177 -19.9239 46.527 -137.7146 -74.8338 100.9246 -17.1865 102.3765 -135.0021 -138.9365 -19.3735 103.248 96.9137 -143.5234 -20.9019 61.9381 -61.9314 -176.2268 178.1572 54.2876 -60.0078 -57.6863 178.4442 64.1488 67.0309 -56.7231 -171.7524 -169.4863 66.7597 -48.2696 -53.6046 -177.3586 67.6121 -1.1667 177.5554 -177.0169 1.7052 -177.17 2.653 -1.1507 178.6722 -61.8628 58.6882 178.237 61.8979 -177.5511 -58.0023 177.3577 -62.0913 57.4575 177.698 -1.8258 -1.0933 179.383 -0.0067 -179.9729 -179.8316 0.2021 -179.8959 -0.141 -0.3741 179.3808 -179.5705 0.6761 0.3955 -179.3579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2221.4454844009 39 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= 602 RedAO= T EigKep= 1.65D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.66D-07 NBFU= 599 Berny optimization. local minimum Step number 16 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00214 0.00348 0.00461 0.00514 0.00936 0.01160 0.01519 0.01734 0.01894 0.02198 0.02240 0.02282 0.02296 0.02310 0.02313 0.02364 0.02653 0.02664 0.03223 0.03455 0.03531 0.04035 0.04493 0.04798 0.04855 0.04903 0.05027 0.05472 0.05485 0.05515 0.05603 0.05722 0.06490 0.07083 0.07991 0.08649 0.08714 0.09368 0.09562 0.10745 0.11097 0.11162 0.12378 0.12438 0.12695 0.14927 0.15648 0.15767 0.15968 0.15988 0.16002 0.16009 0.16019 0.16051 0.16166 0.19127 0.20307 0.21886 0.22070 0.22257 0.22549 0.23271 0.23817 0.24199 0.24736 0.25033 0.25436 0.27010 0.27390 0.28401 0.29731 0.30107 0.30577 0.30665 0.32559 0.32836 0.34044 0.34196 0.34399 0.34405 0.34432 0.34583 0.34595 0.34692 0.34768 0.34879 0.34993 0.35264 0.35819 0.35878 0.35899 0.36165 0.36337 0.38243 0.38881 0.40238 0.41071 0.42171 0.43869 0.44456 0.45978 0.48067 0.48487 0.49099 0.50588 0.52789 0.53546 0.55822 0.60432 0.63808 -1.32523795e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A68 A69 A70 A71 A72 A73 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33680 3.33006 2.68144 2.75874 2.67215 2.72001 2.57688 2.74796 2.54120 2.49532 2.50680 2.57569 2.90672 2.91042 2.89686 2.87371 2.06279 2.06940 2.05620 2.89901 2.06828 2.07336 2.05795 2.05345 2.64589 2.64235 2.89380 2.06982 2.06925 2.63184 2.62667 2.04235 2.06680 2.06961 2.06710 2.62417 2.04347 2.62344 2.04456 2.03659 2.03861 1.90064 1.83663 2.12309 1.91044 2.23687 1.79116 1.79231 1.84173 1.88912 1.92370 1.87638 1.96993 1.95756 1.79619 1.94247 1.85352 1.99431 1.92740 1.94011 1.80817 1.91767 1.88499 1.94736 1.98193 1.91923 1.99736 1.89152 1.87092 1.91441 1.91583 1.86916 1.94559 1.90778 1.88637 1.88453 1.92885 1.91058 2.16237 2.07563 2.04359 1.99401 1.90245 1.88588 1.91414 1.90637 1.85581 2.13336 2.01995 2.12971 2.13515 2.06901 2.07902 1.95150 1.93737 1.93491 1.88028 1.87539 1.88143 2.06970 2.10211 2.11134 2.06762 2.10505 2.11051 1.92632 2.14289 2.21394 2.07551 2.08735 2.12031 2.00435 2.12518 2.15363 0.40546 2.41002 -1.72645 -0.02054 2.12296 -2.04645 -0.64531 -2.65864 1.45656 0.61971 -1.46290 2.72681 -3.00024 -0.01667 1.69127 -2.50992 -0.43176 -1.26046 0.82153 2.89969 0.02013 -3.13057 2.99050 -0.16021 0.00831 -3.12593 -0.01393 3.13724 0.00321 3.13732 1.22589 -0.86986 -2.95909 -3.07561 1.11183 -0.97740 -0.90014 -2.99590 1.19807 2.92240 -0.28185 0.86810 -2.33615 -1.25464 1.82430 -0.36093 1.70118 -2.40113 -2.46932 -0.40720 1.77367 1.61141 -2.60966 -0.42879 1.01133 -1.13098 3.14018 3.03642 0.89411 -1.11791 -1.05096 3.08992 1.07790 1.08678 -1.06113 -3.07091 -3.06654 1.06873 -0.94104 -1.01735 3.11792 1.10814 -0.01404 3.10711 -3.09403 0.02711 -3.10130 0.04050 -0.01812 3.12368 -1.12663 0.97362 3.06420 1.01494 3.11518 -1.07741 3.04235 -1.14058 0.95000 3.10436 -0.02862 -0.01803 3.13218 0.00033 -3.14074 -3.14147 0.00064 -3.13830 -0.00105 -0.00537 3.13188 -3.13632 0.00965 0.00476 -3.13246 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00089 -0.00119 -0.00133 -0.00098 0.00139 0.00145 0.00136 0.00122 0.00128 0.00118 0.00123 0.00128 0.00119 0.00251 0.00241 0.00234 0.00229 0.00219 0.00211 0.00242 0.00232 0.00224 0.00041 0.00008 0.00028 -0.00004 -0.00005 -0.00002 0.00006 0.00009 0.00142 0.00139 0.00142 0.00150 0.00147 0.00150 0.00154 0.00151 0.00154 -0.00031 -0.00042 -0.00001 -0.00012 -0.00001 -0.00005 -0.00005 -0.00008 0.00010 0.00005 0.00021 0.00016 -0.00009 -0.00004 -0.00006 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -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 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -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 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00004 -0.00006 0.00005 0.00006 0.00006 -0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00002 -0.00005 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00007 0.00005 0.00005 0.00007 0.00005 0.00004 0.00008 0.00007 0.00006 0.00002 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00007 -0.00006 -0.00006 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00004 0.00004 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00004 0.00001 0.00000 0.00003 0.00003 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 3.33680 3.33004 2.68144 2.75875 2.67215 2.72000 2.57689 2.74795 2.54121 2.49532 2.50680 2.57570 2.90671 2.91043 2.89686 2.87370 2.06279 2.06940 2.05620 2.89901 2.06828 2.07336 2.05795 2.05345 2.64591 2.64235 2.89380 2.06983 2.06925 2.63183 2.62667 2.04235 2.06680 2.06961 2.06710 2.62417 2.04347 2.62344 2.04456 2.03659 2.03861 1.90063 1.83662 2.12308 1.91046 2.23686 1.79113 1.79231 1.84173 1.88911 1.92370 1.87638 1.96995 1.95755 1.79618 1.94246 1.85351 1.99432 1.92741 1.94012 1.80817 1.91767 1.88498 1.94737 1.98194 1.91922 1.99737 1.89151 1.87092 1.91441 1.91583 1.86915 1.94558 1.90779 1.88637 1.88454 1.92885 1.91058 2.16238 2.07561 2.04359 1.99402 1.90245 1.88588 1.91414 1.90637 1.85580 2.13338 2.01994 2.12970 2.13516 2.06902 2.07901 1.95151 1.93736 1.93492 1.88028 1.87539 1.88142 2.06971 2.10211 2.11134 2.06762 2.10505 2.11051 1.92630 2.14290 2.21394 2.07551 2.08736 2.12031 2.00437 2.12517 2.15362 0.40543 2.40998 -1.72651 -0.02049 2.12302 -2.04640 -0.64532 -2.65863 1.45658 0.61974 -1.46287 2.72685 -3.00022 -0.01665 1.69123 -2.50995 -0.43178 -1.26051 0.82150 2.89966 0.02011 -3.13058 2.99048 -0.16021 0.00830 -3.12595 -0.01392 3.13724 0.00321 3.13731 1.22596 -0.86981 -2.95904 -3.07554 1.11188 -0.97735 -0.90006 -2.99583 1.19813 2.92242 -0.28185 0.86810 -2.33617 -1.25464 1.82428 -0.36098 1.70114 -2.40118 -2.46937 -0.40725 1.77362 1.61135 -2.60972 -0.42885 1.01136 -1.13095 3.14023 3.03645 0.89413 -1.11787 -1.05091 3.08996 1.07795 1.08683 -1.06109 -3.07086 -3.06650 1.06877 -0.94100 -1.01732 3.11796 1.10819 -0.01403 3.10711 -3.09401 0.02714 -3.10130 0.04050 -0.01814 3.12366 -1.12664 0.97360 3.06419 1.01492 3.11517 -1.07743 3.04233 -1.14061 0.94998 3.10435 -0.02862 -0.01804 3.13218 0.00034 -3.14073 -3.14147 0.00064 -3.13830 -0.00106 -0.00538 3.13186 -3.13631 0.00966 0.00476 -3.13245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000438 0.000096 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.189521e-10 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 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7658 1.7622 1.419 1.4599 1.414 1.4394 1.3636 1.4542 1.3447 1.3205 1.3265 1.363 1.5382 1.5401 1.533 1.5207 1.0916 1.0951 1.0881 1.5341 1.0945 1.0972 1.089 1.0866 1.4001 1.3983 1.5313 1.0953 1.095 1.3927 1.39 1.0808 1.0937 1.0952 1.0939 1.3887 1.0814 1.3883 1.0819 1.0777 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|-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 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.8984 105.2313 121.6443 109.46 128.1632 102.6258 102.6919 105.5232 108.2386 110.22 107.5089 112.8688 112.16 102.914 111.2952 106.1988 114.2657 110.432 111.1604 103.6006 109.8742 108.0021 111.5757 113.5564 109.9636 114.4404 108.3762 107.1956 109.6876 109.7687 107.0947 111.4743 109.3078 108.0812 107.9754 110.5148 109.4683 123.8946 118.9247 117.089 114.2482 109.0023 108.0529 109.6723 109.2269 106.3299 122.2326 115.7347 122.0232 122.3353 118.5458 119.1189 111.8129 111.0029 110.8623 107.7322 107.4517 107.7977 118.585 120.4422 120.9709 118.4659 120.6108 120.9233 110.37 122.7783 126.8494 118.918 119.5965 121.4851 114.8408 121.7641 123.3937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 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-179.9512 -179.993 0.0367 -179.8112 -0.0601 -0.3074 179.4437 -179.6977 0.5529 0.2725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0502815968 PCM SMD-Coulomb. 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5.585927 4.496398 2.429770 6.528585 1.387081 2.760129 7.893630 0.000000 4.495523 2.696742 4.108030 4.788094 4.271615 4.056347 4.536392 3.816124 4.776875 4.958185 4.541997 4.624407 2.431430 4.991562 2.767572 1.383687 6.457003 2.407422 0.000000 5.475402 6.837678 3.130292 4.489903 1.335221 2.184113 1.310290 3.206078 4.549823 5.251960 5.291842 2.495602 3.602755 5.264649 4.622075 3.551019 5.960710 5.431493 4.535323 0.000000 3.948420 1.727352 4.963790 5.066747 4.827689 4.350674 5.356677 4.320117 5.563112 5.376454 5.460227 5.046986 2.792788 6.149786 2.386832 2.380374 7.609742 1.383235 1.382982 5.381604 0.000000 5.326999 5.847581 4.605159 5.472511 2.059542 1.306363 1.347558 4.192512 6.006025 6.400773 6.606976 3.441645 3.911984 6.719183 4.422294 3.771142 7.676494 4.809211 4.201025 2.066582 4.699439 0.000000 5.752844 8.264033 2.042991 2.886002 4.821930 5.991282 6.079596 3.026026 1.093692 2.168992 2.155836 3.969335 4.139803 2.812765 5.270384 4.511646 2.856496 6.416577 5.803458 4.899369 6.627651 6.587049 0.000000 3.777578 6.330109 2.948613 2.077983 5.161843 5.823771 6.735343 2.731894 2.187138 1.096642 2.588952 4.178699 2.918362 4.092907 3.383375 3.631449 4.975091 4.333034 4.538869 5.786728 4.819713 6.684796 3.022085 0.000000 4.543939 7.985314 3.183103 2.045728 5.495481 6.407508 7.249552 3.152918 2.199963 1.088521 3.179570 4.258479 4.041077 4.525009 4.611093 4.909649 4.892500 5.784310 6.032395 6.095522 6.392110 7.340004 2.368371 1.772394 0.000000 5.307824 5.875721 2.720657 3.629222 5.212212 5.894707 6.056127 3.329992 2.139612 2.733721 1.093752 4.784023 3.164489 2.156581 4.144349 2.861296 3.482324 4.731809 3.653424 5.319173 4.510436 6.318472 3.052530 2.391907 3.557795 0.000000 6.286682 7.556607 3.364049 4.039838 6.263344 7.160483 7.258873 4.183502 2.116128 2.749205 1.095415 5.583474 4.518673 2.152282 5.473896 4.492596 2.752955 6.236963 5.391766 6.333399 6.187350 7.659385 2.477175 2.675222 3.060092 1.748136 0.000000 4.319858 7.770359 2.562555 2.664530 2.075135 3.241081 3.976539 2.157082 3.587107 3.729840 4.940593 1.089753 3.457906 5.492839 4.271415 4.295816 5.927726 5.551615 5.566532 2.754028 6.085212 4.110259 3.695249 4.570477 4.231799 5.199479 5.701585 0.000000 2.846147 6.746380 3.325290 2.589440 2.053561 2.523792 4.204267 2.169282 4.319099 3.960382 5.546353 1.087401 2.857108 6.354576 3.112193 3.981772 7.093319 4.340680 5.005047 3.319093 5.138994 3.756650 4.770265 4.489670 4.572590 5.478270 6.293475 1.762467 0.000000 6.814570 7.112794 2.727300 4.764442 4.893565 5.794067 5.029868 3.982015 2.800188 4.217614 2.157086 4.911748 4.232232 1.093266 5.566008 3.567955 2.154480 6.225940 4.505339 4.362881 5.765914 5.805131 3.123778 4.457073 4.962280 2.533473 3.058251 5.037756 5.912717 0.000000 7.568230 7.379678 3.971547 5.593323 6.423714 7.230225 6.635173 5.095998 3.474291 4.670834 2.133842 6.291128 5.130943 1.092150 6.295783 4.419909 2.141519 6.782777 5.070205 6.027942 6.234477 7.295246 3.822686 4.614847 5.281396 2.389151 2.507900 6.476081 7.201846 1.743303 0.000000 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4.058948 2.531856 3.551763 3.802747 3.613448 3.496088 1.398272 4.100525 2.387179 0.000000 8.107100 9.095807 3.680625 5.423946 6.193056 7.355487 6.546561 5.068694 3.140601 4.592930 2.574490 5.922513 5.773916 1.531333 7.110296 5.411585 0.000000 2.682001 2.720343 4.859320 4.394335 4.654425 4.233690 5.723658 3.876980 5.481742 4.931335 5.765871 4.539252 2.442963 6.646772 1.392708 2.776318 7.960784 0.000000 4.543303 2.729300 4.114868 4.806314 4.402123 4.253354 4.724136 3.833115 4.819567 4.950719 4.629080 4.695010 2.442605 5.042418 2.780344 1.389976 6.466397 2.422674 0.000000 5.508696 6.982733 3.100140 4.509852 1.344746 2.211252 1.326544 3.217853 4.536789 5.260193 5.279076 2.517836 3.661546 5.143648 4.672369 3.662552 5.642717 5.510749 4.664942 0.000000 3.983399 1.762190 4.982918 5.098913 4.936462 4.521425 5.512431 4.338329 5.633897 5.404476 5.599474 5.103269 2.799842 6.242590 2.391375 2.387215 7.660564 1.388653 1.388265 5.488052 0.000000 5.380397 6.083623 4.639935 5.559736 2.095300 1.320465 1.362995 4.257359 6.083755 6.494940 6.716486 3.490616 4.033488 6.709650 4.526617 3.968142 7.476095 4.956397 4.435240 2.100468 4.900214 0.000000 5.847358 8.356797 2.052281 2.862425 4.771370 5.998432 6.045240 3.022561 1.091582 2.170209 2.168528 3.915082 4.177280 2.841502 5.333221 4.534577 2.836432 6.488860 5.841846 4.827619 6.683085 6.596106 0.000000 3.945926 6.344557 2.924863 2.083907 5.170179 5.899012 6.748239 2.717642 2.187182 1.095080 2.631160 4.173033 2.903451 4.121355 3.444881 3.544658 5.036278 4.380586 4.466595 5.762968 4.801703 6.754811 3.040729 0.000000 4.689500 8.028394 3.221432 2.055181 5.529104 6.496550 7.292581 3.182275 2.206153 1.088092 3.193188 4.279715 4.067669 4.558489 4.680267 4.890023 4.946581 5.841976 6.017610 6.107077 6.406961 7.428428 2.388010 1.787957 0.000000 5.551572 6.066989 2.732463 3.683401 5.308224 6.078527 6.158130 3.404663 2.135379 2.728115 1.094486 4.854840 3.308379 2.163940 4.345217 2.944104 3.505787 4.944294 3.759559 5.366505 4.677959 6.499527 3.055098 2.383762 3.533314 0.000000 6.576154 7.782502 3.382568 4.119784 6.309835 7.298841 7.290973 4.266022 2.121988 2.809923 1.097173 5.626540 4.671651 2.166976 5.702156 4.578825 2.814538 6.480912 5.508967 6.314933 6.377630 7.781804 2.477639 2.804545 3.101449 1.762858 0.000000 4.326487 7.852785 2.542305 2.634827 2.085127 3.275503 4.008993 2.141455 3.538221 3.703734 4.901633 1.089021 3.472631 5.389319 4.285804 4.336984 5.662177 5.584528 5.620490 2.773229 6.128375 4.155410 3.576760 4.523814 4.209253 5.200786 5.658222 0.000000 2.825538 6.829867 3.336715 2.610675 2.067896 2.553558 4.238696 2.172153 4.339957 3.999297 5.597074 1.086637 2.874467 6.326442 3.121375 4.029682 6.928146 4.371061 5.065155 3.344001 5.185227 3.799566 4.725384 4.504720 4.607107 5.567061 6.366742 1.776386 0.000000 6.858219 7.115354 2.674743 4.751601 4.814182 5.751994 4.934535 3.945701 2.817821 4.208626 2.155771 4.858282 4.207234 1.095304 5.561108 3.509561 2.161932 6.222475 4.455186 4.247824 5.738993 5.753351 3.198315 4.412240 4.986150 2.492468 3.064697 4.966405 5.860451 0.000000 7.794264 7.624290 3.961757 5.644523 6.439626 7.330415 6.635146 5.149128 3.484111 4.700825 2.143266 6.308558 5.264237 1.095001 6.485283 4.526045 2.156013 7.005418 5.218475 5.979472 6.435527 7.383095 3.837255 4.669738 5.306341 2.430913 2.495647 6.419144 7.239797 1.753043 0.000000 4.911186 4.864970 2.315987 3.848833 3.399692 3.902459 3.778114 2.689723 3.166135 3.850532 3.065273 3.623565 2.137174 3.217367 3.366909 1.080766 4.495530 3.857075 2.135915 3.311468 3.365930 4.055757 4.046759 3.766905 4.914074 2.592279 4.121327 4.262107 4.392323 2.493603 3.680538 0.000000 7.776327 9.320616 3.271967 4.978890 5.621421 6.874961 6.113859 4.646491 2.889589 4.347110 2.891423 5.290562 5.595669 2.187651 6.941388 5.435591 1.093701 7.929659 6.631350 5.092214 7.774475 7.058359 2.313158 5.001655 4.645201 3.888969 3.239845 4.873935 6.300762 2.511824 3.077607 4.556547 0.000000 8.546456 9.693194 4.342763 5.758697 7.045191 8.225900 7.569777 5.650300 3.464281 4.732168 2.813524 6.605372 6.383398 2.178673 7.649829 6.116579 1.095189 8.513799 7.149154 6.609055 8.273207 8.443169 3.051373 5.140013 4.879320 3.794857 2.609616 6.304672 7.551429 3.077878 2.539950 5.288224 1.767838 0.000000 8.984354 9.591982 4.481218 6.393055 6.708456 7.832652 6.724496 5.895339 4.152179 5.638281 3.515587 6.633911 6.525516 2.175910 7.892338 6.002900 1.093863 8.668787 6.965909 5.964540 8.241927 7.778478 3.862890 6.052867 6.031587 4.322347 3.793582 6.367208 7.681395 2.520368 2.467685 4.999811 1.763605 1.768707 0.000000 2.786412 2.864119 5.835502 5.088342 5.457958 4.895871 6.575291 4.747062 6.403167 5.684773 6.729622 5.291187 3.419117 7.682373 2.152920 3.857660 8.990164 1.081356 3.403874 6.411047 2.154803 5.668402 7.392467 5.093272 6.501064 5.897337 7.374353 6.334570 4.934022 7.292304 8.025373 4.938413 8.945389 9.503785 9.723991 0.000000 5.624870 2.878697 4.712137 5.712036 5.073907 4.927008 4.970965 4.684304 5.376033 5.715227 4.931540 5.528143 3.419466 5.073468 3.862250 2.152709 6.524277 3.404158 1.081934 5.083023 2.154437 4.842858 6.363835 5.224641 6.780030 4.059597 5.805420 6.391776 5.998345 4.437546 5.063791 2.466859 6.817448 7.238363 6.878314 4.299948 0.000000 6.081016 7.676975 2.809598 4.521426 2.130505 3.237340 2.153125 3.348445 4.114846 5.072120 4.841625 2.841350 4.079104 4.538621 5.258874 4.037333 4.805137 6.190465 5.170878 1.077719 6.132728 3.157331 4.212303 5.692669 5.834996 5.131696 5.831094 2.746645 3.826510 3.697975 5.438710 3.447414 4.174377 5.781060 5.082599 7.143486 5.521025 0.000000 5.919448 5.998725 5.640942 6.486392 3.135773 2.099332 2.154090 5.202721 7.066149 7.427920 7.612789 4.478181 4.769359 7.581241 5.058465 4.600807 8.414070 5.232846 4.775581 3.141913 5.087080 1.078788 7.629535 7.598362 8.384826 7.303584 8.685032 5.187867 4.649618 6.595442 8.172248 4.782753 8.052763 9.395788 8.665957 5.825269 5.081330 4.170207 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2765583 0.1843305 0.1717052 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= 619 619 619 619 619 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2195.1993026679 39 39 39 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 -0.0493356845 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 624 A 602 A 602 962 624 89 89 2195.5869981344 39 39 39 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 -0.0495256430 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 624 A 602 A 602 962 624 89 89 2200.9341554658 39 39 39 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 -0.0500506775 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 624 A 602 A 602 962 624 89 89 2199.0805220872 39 39 39 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 -0.0497629484 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 624 A 602 A 602 962 624 89 89 2199.6119813486 39 39 39 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 -0.0497518288 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 624 A 602 A 602 962 624 89 89 2199.7727673677 39 39 39 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 -0.0497600285 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 624 A 602 A 602 962 624 89 89 2199.5269201616 39 39 39 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 -0.0497433107 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 624 A 602 A 602 962 624 89 89 2198.9284659432 39 39 39 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 -0.0496919709 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 624 A 602 A 602 962 624 89 89 2198.6906981959 39 39 39 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 -0.0496665911 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 624 A 602 A 602 962 624 89 89 2198.5303913568 39 39 39 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 -0.0496474529 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 624 A 602 A 602 962 624 89 89 2198.4261223572 39 39 39 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 -0.0496345327 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 624 A 602 A 602 962 624 89 89 2198.3900495715 39 39 39 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 -0.0496308861 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 624 A 602 A 602 962 624 89 89 2198.3213207745 39 39 39 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 -0.0496250287 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 624 A 602 A 602 962 624 89 89 2198.4875462605 39 39 39 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 -0.0496428601 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 624 A 602 A 602 962 624 89 89 2198.3153675860 39 39 39 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 -0.0496254222 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= 602 RedAO= T EigKep= 1.03D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 4.88D-07 NBFU= 600 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= 619 619 619 619 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72926462565 -1816.94669384359 -0.217429217938 -1817.23334310451 -0.286649260916 -1817.24689836475 -0.013555260245 -1817.25834132942 -0.011442964672 -1817.25876787182 -0.000426542397 -1817.25881548315 -0.000047611330 -1817.25881857180 -0.000003088648 -1817.25881881955 -0.000000247750 -1817.25881884348 -0.000000023935 -1817.25881884568 -0.000000002196 -1817.25881884595 -0.000000000270 -1817.25881884587 0.000000000074 -1817.25881884582 0.000000000057 -1817.25881885 14 1.812059226167e+03 -8.719588727610e+03 2.868869421573e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.20202124e+00 -1.31202277e+00 5.78857962e-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 37 38 39 17 17 8 8 7 7 7 6 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 1 1 0.004644717 0.006755933 -0.014011722 0.007144260 -0.013806488 0.001177145 0.000261188 0.004753577 0.015443151 0.002513915 0.009432798 -0.013178323 -0.009907761 0.007577593 -0.003117459 0.013403774 -0.005345354 -0.012619511 0.003016080 -0.002303148 0.014789990 0.012013032 -0.001335110 0.002787579 -0.012767224 -0.001078564 -0.003829560 -0.012607701 -0.005150986 -0.004679961 -0.000540325 -0.004519235 -0.001086246 -0.001312354 0.006700467 -0.006423996 -0.000454170 -0.002019350 0.000538209 0.000769560 -0.001266051 0.002246348 -0.001212969 -0.004010288 0.005319683 -0.003051676 0.000620912 0.004779656 -0.002356465 0.002673977 0.001760668 0.002967441 -0.002336752 -0.003831400 -0.001310576 -0.001539272 0.004739730 -0.013703049 0.007803542 0.003196637 -0.003533709 0.007081531 -0.000915514 0.014399137 -0.007831932 0.007690770 0.001533103 0.000072318 0.000388443 0.001929289 -0.000179872 0.001010974 0.000530528 0.001363058 -0.000172058 0.001822676 0.000690763 -0.000223086 -0.001492086 0.000483810 -0.000871996 -0.002147128 -0.001315064 0.000498210 -0.000454564 -0.001434486 -0.000519405 0.002005338 0.000781472 -0.000107071 -0.000626747 -0.001958272 0.000590500 -0.000714706 0.001464565 -0.000622375 0.001166790 0.001532290 -0.000759217 -0.001649462 -0.000627961 -0.001503271 -0.000514997 -0.000181828 0.002382099 0.000223217 -0.000124380 -0.000355948 0.000184370 -0.000881531 0.000676157 -0.000616336 -0.000349151 -0.001227529 0.000445588 -0.000193531 0.000039697 0.015443151 0.005328085 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26380321906 -1817.26382839931 -0.000025180244 -1817.26382848819 -0.000000088880 -1817.26382874059 -0.000000252403 -1817.26382874854 -0.000000007948 -1817.26382875002 -0.000000001484 -1817.26382875030 -0.000000000284 -1817.26382875032 -0.000000000018 -1817.26382875020 0.000000000122 -1817.26382875032 -0.000000000118 -1817.26382875033 -0.000000000015 -1817.26382875 11 1.811341202107e+03 -8.672801228371e+03 2.845923668076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT150326.200S Wed Sep 8 19:48:42 2021 2.20902318e+00 -1.60147438e+00 5.69734490e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2638288 1.284E-9 3.824E-6 6.88242,1.3189085,-8.2013285,-2.7284908,-1.3542172,-2.9295197 C01 [X(C15H17Cl2N3O2)] -2.7516144 0.1207188 -0.4279558 -0.000001706 0.000003707 -0.000001539 0.000004729 0.000008039 -0.000006715 0.000003487 0.000000744 0.000003668 -0.000007854 0.000003343 -0.000001297 -0.000000918 -0.000000224 -0.000000580 0.000004839 0.000002487 -0.000010029 -0.000002609 0.000001912 0.000000758 -0.000003381 0.000001621 0.000002899 -0.000007645 -0.000005611 -0.000000868 0.000001911 0.000001098 0.000003359 0.000002001 -0.000001799 0.000003566 -0.000004837 0.000000306 0.000002949 0.000000567 -0.000001469 0.000001775 0.000000517 -0.000005529 0.000001217 0.000002903 0.000004260 -0.000006737 0.000002169 0.000004214 -0.000002455 0.000001176 -0.000007404 0.000004682 -0.000001265 0.000006670 -0.000002162 0.000004380 0.000002247 -0.000003876 -0.000005904 0.000004235 0.000002919 0.000005749 -0.000000470 -0.000003927 -0.000001880 0.000005678 -0.000004490 -0.000001162 -0.000003044 0.000004192 -0.000001701 -0.000001159 0.000000636 -0.000003587 -0.000001563 0.000002184 0.000001577 -0.000002976 0.000000477 0.000000443 -0.000005481 0.000001975 -0.000004592 0.000002543 0.000001274 -0.000004624 0.000003899 0.000000107 0.000002763 -0.000004107 0.000001535 0.000003986 -0.000006130 0.000002927 0.000002910 -0.000000645 -0.000000625 -0.000001021 -0.000006151 0.000004510 0.000000185 -0.000007978 0.000004659 0.000001395 -0.000007956 0.000004437 0.000002093 0.000006584 -0.000005099 0.000005594 0.000001193 -0.000003143 -0.000001174 -0.000000508 0.000001417 0.000000485 0.000005425 -0.000004581 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization propiconazole_RR CONF25 water EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF25 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 37 38 39 35 35 16 16 14 14 14 12 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 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 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 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 0 1 1 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF25/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 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7658 1.7622 1.419 1.4599 1.414 1.4394 1.3636 1.4542 1.3447 1.3205 1.3265 1.363 1.5382 1.5401 1.533 1.5207 1.0916 1.0951 1.0881 1.5341 1.0945 1.0972 1.089 1.0866 1.4001 1.3983 1.5313 1.0953 1.095 1.3927 1.39 1.0808 1.0937 1.0952 1.0939 1.3887 1.0814 1.3883 1.0819 1.0777 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|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 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.8984 105.2313 121.6443 109.46 128.1632 102.6258 102.6919 105.5232 108.2386 110.22 107.5089 112.8688 112.16 102.914 111.2952 106.1988 114.2657 110.432 111.1604 103.6006 109.8742 108.0021 111.5757 113.5564 109.9636 114.4404 108.3762 107.1956 109.6876 109.7687 107.0947 111.4743 109.3078 108.0812 107.9754 110.5148 109.4683 123.8946 118.9247 117.089 114.2482 109.0023 108.0529 109.6723 109.2269 106.3299 122.2326 115.7347 122.0232 122.3353 118.5458 119.1189 111.8129 111.0029 110.8623 107.7322 107.4517 107.7977 118.585 120.4422 120.9709 118.4659 120.6108 120.9233 110.37 122.7783 126.8494 118.918 119.5965 121.4851 114.8408 121.7641 123.3937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 23.2313 138.0842 -98.9182 -1.1767 121.6367 -117.2532 -36.9738 -152.329 83.4548 35.5066 -83.818 156.2348 -171.9011 -0.9554 96.9029 -143.8079 -24.738 -72.2191 47.0701 166.14 1.1536 -179.3687 171.3429 -9.1794 0.4759 -179.1029 -0.7983 179.7505 0.184 179.755 70.2382 -49.8395 -169.5432 -176.2192 63.7031 -56.0006 -51.5744 -171.6521 68.6442 167.4413 -16.1486 49.7386 -133.8514 -71.8854 104.5247 -20.6798 97.4706 -137.5746 -141.4815 -23.3311 101.6237 92.3271 -149.5224 -24.5676 57.9449 -64.8006 179.9193 173.974 51.2285 -64.0516 -60.2154 177.0391 61.759 62.2678 -60.7986 -175.9502 -175.6999 61.2337 -53.9179 -58.29 178.6436 63.492 -0.8043 178.0242 -177.2751 1.5534 -177.6914 2.3206 -1.0382 178.9738 -64.5512 55.7842 175.566 58.1515 178.4869 -61.7313 174.3141 -65.3505 54.4313 177.8669 -1.6396 -1.033 179.4605 0.0191 -179.9512 -179.993 0.0367 -179.8112 -0.0601 -0.3074 179.4437 -179.6977 0.5529 0.2725 -179.477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00153 0.00177 0.00278 0.00377 0.00410 0.00432 0.00808 0.00840 0.01097 0.01402 0.01687 0.01787 0.02072 0.02390 0.02433 0.02481 0.02672 0.02988 0.03399 0.03599 0.03645 0.03660 0.03771 0.03816 0.04017 0.04230 0.04502 0.04608 0.04660 0.04755 0.05207 0.05258 0.05755 0.06053 0.06886 0.07163 0.07243 0.07355 0.08040 0.08634 0.09142 0.10411 0.10509 0.10858 0.11052 0.11251 0.11462 0.11735 0.11913 0.11955 0.12024 0.12205 0.13601 0.14017 0.14658 0.15266 0.15365 0.15771 0.17503 0.18123 0.19138 0.19883 0.20745 0.21107 0.21441 0.22380 0.22741 0.23018 0.23852 0.24242 0.24740 0.25235 0.25248 0.26324 0.27684 0.28691 0.29032 0.29315 0.30890 0.31208 0.32307 0.32462 0.32726 0.32934 0.33110 0.33183 0.33261 0.33749 0.34039 0.34131 0.34544 0.34648 0.35101 0.35372 0.36199 0.36379 0.36473 0.36893 0.37168 0.37564 0.38161 0.38956 0.39882 0.42020 0.42778 0.45398 0.46380 0.48948 0.50311 0.53753 0.55030 Angle between quadratic step and forces= 77.50 degrees. 1 2 0.00009960 0.00000000 0.00000000 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 R39 R40 R41 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 A68 A69 A70 A71 A72 A73 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33680 3.33006 2.68144 2.75874 2.67215 2.72001 2.57688 2.74796 2.54120 2.49532 2.50680 2.57569 2.90672 2.91042 2.89686 2.87371 2.06279 2.06940 2.05620 2.89901 2.06828 2.07336 2.05795 2.05345 2.64589 2.64235 2.89380 2.06982 2.06925 2.63184 2.62667 2.04235 2.06680 2.06961 2.06710 2.62417 2.04347 2.62344 2.04456 2.03659 2.03861 1.90064 1.83663 2.12309 1.91044 2.23687 1.79116 1.79231 1.84173 1.88912 1.92370 1.87638 1.96993 1.95756 1.79619 1.94247 1.85352 1.99431 1.92740 1.94011 1.80817 1.91767 1.88499 1.94736 1.98193 1.91923 1.99736 1.89152 1.87092 1.91441 1.91583 1.86916 1.94559 1.90778 1.88637 1.88453 1.92885 1.91058 2.16237 2.07563 2.04359 1.99401 1.90245 1.88588 1.91414 1.90637 1.85581 2.13336 2.01995 2.12971 2.13515 2.06901 2.07902 1.95150 1.93737 1.93491 1.88028 1.87539 1.88143 2.06970 2.10211 2.11134 2.06762 2.10505 2.11051 1.92632 2.14289 2.21394 2.07551 2.08735 2.12031 2.00435 2.12518 2.15363 0.40546 2.41002 -1.72645 -0.02054 2.12296 -2.04645 -0.64531 -2.65864 1.45656 0.61971 -1.46290 2.72681 -3.00024 -0.01667 1.69127 -2.50992 -0.43176 -1.26046 0.82153 2.89969 0.02013 -3.13057 2.99050 -0.16021 0.00831 -3.12593 -0.01393 3.13724 0.00321 3.13732 1.22589 -0.86986 -2.95909 -3.07561 1.11183 -0.97740 -0.90014 -2.99590 1.19807 2.92240 -0.28185 0.86810 -2.33615 -1.25464 1.82430 -0.36093 1.70118 -2.40113 -2.46932 -0.40720 1.77367 1.61141 -2.60966 -0.42879 1.01133 -1.13098 3.14018 3.03642 0.89411 -1.11791 -1.05096 3.08992 1.07790 1.08678 -1.06113 -3.07091 -3.06654 1.06873 -0.94104 -1.01735 3.11792 1.10814 -0.01404 3.10711 -3.09403 0.02711 -3.10130 0.04050 -0.01812 3.12368 -1.12663 0.97362 3.06420 1.01494 3.11518 -1.07741 3.04235 -1.14058 0.95000 3.10436 -0.02862 -0.01803 3.13218 0.00033 -3.14074 -3.14147 0.00064 -3.13830 -0.00105 -0.00537 3.13188 -3.13632 0.00965 0.00476 -3.13246 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.00004 0.00004 0.00005 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00005 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00008 -0.00007 -0.00008 0.00008 0.00007 0.00009 0.00006 0.00006 0.00008 0.00009 0.00009 0.00010 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00001 0.00001 0.00003 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00004 0.00005 0.00005 0.00005 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00005 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00005 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00008 -0.00007 -0.00008 0.00008 0.00007 0.00009 0.00006 0.00006 0.00008 0.00009 0.00009 0.00010 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00001 0.00001 0.00003 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 3.33679 3.33004 2.68143 2.75876 2.67216 2.71999 2.57689 2.74795 2.54121 2.49532 2.50680 2.57569 2.90671 2.91043 2.89685 2.87370 2.06279 2.06941 2.05620 2.89901 2.06828 2.07336 2.05795 2.05345 2.64590 2.64235 2.89380 2.06983 2.06925 2.63183 2.62668 2.04235 2.06680 2.06961 2.06710 2.62418 2.04347 2.62344 2.04456 2.03659 2.03861 1.90063 1.83662 2.12309 1.91045 2.23686 1.79114 1.79231 1.84173 1.88912 1.92370 1.87638 1.96994 1.95756 1.79618 1.94246 1.85350 1.99432 1.92741 1.94013 1.80817 1.91767 1.88499 1.94736 1.98193 1.91922 1.99737 1.89151 1.87092 1.91441 1.91583 1.86915 1.94559 1.90778 1.88637 1.88454 1.92884 1.91058 2.16238 2.07562 2.04359 1.99401 1.90244 1.88589 1.91414 1.90637 1.85580 2.13337 2.01995 2.12970 2.13516 2.06902 2.07901 1.95151 1.93736 1.93492 1.88028 1.87539 1.88142 2.06971 2.10211 2.11133 2.06762 2.10505 2.11051 1.92631 2.14289 2.21394 2.07551 2.08736 2.12031 2.00436 2.12518 2.15362 0.40544 2.40999 -1.72649 -0.02049 2.12301 -2.04640 -0.64533 -2.65866 1.45655 0.61975 -1.46286 2.72686 -3.00023 -0.01667 1.69124 -2.50994 -0.43178 -1.26049 0.82152 2.89968 0.02013 -3.13058 2.99048 -0.16022 0.00831 -3.12594 -0.01393 3.13724 0.00321 3.13732 1.22592 -0.86985 -2.95907 -3.07558 1.11185 -0.97737 -0.90011 -2.99587 1.19809 2.92240 -0.28187 0.86809 -2.33618 -1.25464 1.82428 -0.36098 1.70114 -2.40119 -2.46936 -0.40724 1.77362 1.61134 -2.60973 -0.42887 1.01140 -1.13091 3.14027 3.03648 0.89417 -1.11784 -1.05087 3.09000 1.07800 1.08686 -1.06106 -3.07083 -3.06647 1.06881 -0.94096 -1.01728 3.11799 1.10822 -0.01403 3.10711 -3.09401 0.02713 -3.10130 0.04050 -0.01814 3.12367 -1.12664 0.97361 3.06419 1.01492 3.11517 -1.07743 3.04234 -1.14060 0.94998 3.10435 -0.02862 -0.01804 3.13218 0.00034 -3.14074 -3.14147 0.00064 -3.13830 -0.00106 -0.00538 3.13186 -3.13631 0.00966 0.00476 -3.13245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000552 0.000100 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.603463e-10 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 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7658 1.7622 1.419 1.4599 1.414 1.4394 1.3636 1.4542 1.3447 1.3205 1.3265 1.363 1.5382 1.5401 1.533 1.5207 1.0916 1.0951 1.0881 1.5341 1.0945 1.0972 1.089 1.0866 1.4001 1.3983 1.5313 1.0953 1.095 1.3927 1.39 1.0808 1.0937 1.0952 1.0939 1.3887 1.0814 1.3883 1.0819 1.0777 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|-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 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.8984 105.2313 121.6443 109.46 128.1632 102.6258 102.6919 105.5232 108.2386 110.22 107.5089 112.8688 112.16 102.914 111.2952 106.1988 114.2657 110.432 111.1604 103.6006 109.8742 108.0021 111.5757 113.5564 109.9636 114.4404 108.3762 107.1956 109.6876 109.7687 107.0947 111.4743 109.3078 108.0812 107.9754 110.5148 109.4683 123.8946 118.9247 117.089 114.2482 109.0023 108.0529 109.6723 109.2269 106.3299 122.2326 115.7347 122.0232 122.3353 118.5458 119.1189 111.8129 111.0029 110.8623 107.7322 107.4517 107.7977 118.585 120.4422 120.9709 118.4659 120.6108 120.9233 110.37 122.7783 126.8494 118.918 119.5965 121.4851 114.8408 121.7641 123.3937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 23.2313 138.0842 -98.9182 -1.1767 121.6367 -117.2532 -36.9738 -152.329 83.4548 35.5066 -83.818 156.2348 -171.9011 -0.9554 96.9029 -143.8079 -24.738 -72.2191 47.0701 166.14 1.1536 -179.3687 171.3429 -9.1794 0.4759 -179.1029 -0.7983 179.7505 0.184 179.755 70.2382 -49.8395 -169.5432 -176.2192 63.7031 -56.0006 -51.5744 -171.6521 68.6442 167.4413 -16.1486 49.7386 -133.8514 -71.8854 104.5247 -20.6798 97.4706 -137.5746 -141.4815 -23.3311 101.6237 92.3271 -149.5224 -24.5676 57.9449 -64.8006 179.9193 173.974 51.2285 -64.0516 -60.2154 177.0391 61.759 62.2678 -60.7986 -175.9502 -175.6999 61.2337 -53.9179 -58.29 178.6436 63.492 -0.8043 178.0242 -177.2751 1.5534 -177.6914 2.3206 -1.0382 178.9738 -64.5512 55.7842 175.566 58.1515 178.4869 -61.7313 174.3141 -65.3505 54.4313 177.8669 -1.6396 -1.033 179.4605 0.0191 -179.9512 -179.993 0.0367 -179.8112 -0.0601 -0.3074 179.4437 -179.6977 0.5529 0.2725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 624 A 602 A 602 962 624 89 89 2198.3153675860 39 39 39 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 -0.0496254222 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.383471 0.000000 4.592020 6.693902 0.000000 3.055964 6.823009 2.255419 0.000000 4.272766 6.515251 2.955917 3.677109 0.000000 4.169147 5.902237 4.073556 4.522055 1.363629 0.000000 6.138933 6.774360 4.228708 5.629105 2.193153 2.261317 0.000000 3.208092 6.100415 1.418956 1.414040 2.473500 3.356111 4.271254 0.000000 5.101705 7.290706 1.459861 2.336543 4.370238 5.463158 5.665461 2.342327 0.000000 4.099899 7.056786 2.341244 1.439367 4.698986 5.616224 6.379589 2.267313 1.532951 0.000000 6.001577 7.069937 2.460939 3.625749 5.327453 6.295938 6.213319 3.451751 1.520701 2.564865 0.000000 3.481215 6.810636 2.396997 2.382060 1.454157 2.460635 3.603073 1.538169 3.560451 3.574057 4.787623 0.000000 2.777695 4.562001 2.428183 2.462556 2.914899 3.229804 4.323453 1.540127 3.239043 3.034592 3.813156 2.554425 0.000000 7.133462 7.616619 2.999449 4.786138 5.572309 6.573265 5.943365 4.283684 2.568346 3.942611 1.534088 5.365319 4.643329 0.000000 1.765761 4.012345 3.748120 3.054608 3.686783 3.573349 5.165937 2.595672 4.400208 3.782652 4.974649 3.281328 1.400147 5.943692 0.000000 4.045706 4.014772 2.732615 3.613188 3.376050 3.605468 4.058948 2.531856 3.551763 3.802747 3.613448 3.496088 1.398272 4.100525 2.387179 0.000000 8.107100 9.095807 3.680625 5.423946 6.193056 7.355487 6.546561 5.068694 3.140601 4.592930 2.574490 5.922513 5.773916 1.531333 7.110296 5.411585 0.000000 2.682001 2.720343 4.859320 4.394335 4.654425 4.233690 5.723658 3.876980 5.481742 4.931335 5.765871 4.539252 2.442963 6.646772 1.392708 2.776318 7.960784 0.000000 4.543303 2.729300 4.114868 4.806314 4.402123 4.253354 4.724136 3.833115 4.819567 4.950719 4.629080 4.695010 2.442605 5.042418 2.780344 1.389976 6.466397 2.422674 0.000000 5.508696 6.982733 3.100140 4.509852 1.344746 2.211252 1.326544 3.217853 4.536789 5.260193 5.279076 2.517836 3.661546 5.143648 4.672369 3.662552 5.642717 5.510749 4.664942 0.000000 3.983399 1.762190 4.982918 5.098913 4.936462 4.521425 5.512431 4.338329 5.633897 5.404476 5.599474 5.103269 2.799842 6.242590 2.391375 2.387215 7.660564 1.388653 1.388265 5.488052 0.000000 5.380397 6.083623 4.639935 5.559736 2.095300 1.320465 1.362995 4.257359 6.083755 6.494940 6.716486 3.490616 4.033488 6.709650 4.526617 3.968142 7.476095 4.956397 4.435240 2.100468 4.900214 0.000000 5.847358 8.356797 2.052281 2.862425 4.771370 5.998432 6.045240 3.022561 1.091582 2.170209 2.168528 3.915082 4.177280 2.841502 5.333221 4.534577 2.836432 6.488860 5.841846 4.827619 6.683085 6.596106 0.000000 3.945926 6.344557 2.924863 2.083907 5.170179 5.899012 6.748239 2.717642 2.187182 1.095080 2.631160 4.173033 2.903451 4.121355 3.444881 3.544658 5.036278 4.380586 4.466595 5.762968 4.801703 6.754811 3.040729 0.000000 4.689500 8.028394 3.221432 2.055181 5.529104 6.496550 7.292581 3.182275 2.206153 1.088092 3.193188 4.279715 4.067669 4.558489 4.680267 4.890023 4.946581 5.841976 6.017610 6.107077 6.406961 7.428428 2.388010 1.787957 0.000000 5.551572 6.066989 2.732463 3.683401 5.308224 6.078527 6.158130 3.404663 2.135379 2.728115 1.094486 4.854840 3.308379 2.163940 4.345217 2.944104 3.505787 4.944294 3.759559 5.366505 4.677959 6.499527 3.055098 2.383762 3.533314 0.000000 6.576154 7.782502 3.382568 4.119784 6.309835 7.298841 7.290973 4.266022 2.121988 2.809923 1.097173 5.626540 4.671651 2.166976 5.702156 4.578825 2.814538 6.480912 5.508967 6.314933 6.377630 7.781804 2.477639 2.804545 3.101449 1.762858 0.000000 4.326487 7.852785 2.542305 2.634827 2.085127 3.275503 4.008993 2.141455 3.538221 3.703734 4.901633 1.089021 3.472631 5.389319 4.285804 4.336984 5.662177 5.584528 5.620490 2.773229 6.128375 4.155410 3.576760 4.523814 4.209253 5.200786 5.658222 0.000000 2.825538 6.829867 3.336715 2.610675 2.067896 2.553558 4.238696 2.172153 4.339957 3.999297 5.597074 1.086637 2.874467 6.326442 3.121375 4.029682 6.928146 4.371061 5.065155 3.344001 5.185227 3.799566 4.725384 4.504720 4.607107 5.567061 6.366742 1.776386 0.000000 6.858219 7.115354 2.674743 4.751601 4.814182 5.751994 4.934535 3.945701 2.817821 4.208626 2.155771 4.858282 4.207234 1.095304 5.561108 3.509561 2.161932 6.222475 4.455186 4.247824 5.738993 5.753351 3.198315 4.412240 4.986150 2.492468 3.064697 4.966405 5.860451 0.000000 7.794264 7.624290 3.961757 5.644523 6.439626 7.330415 6.635146 5.149128 3.484111 4.700825 2.143266 6.308558 5.264237 1.095001 6.485283 4.526045 2.156013 7.005418 5.218475 5.979472 6.435527 7.383095 3.837255 4.669738 5.306341 2.430913 2.495647 6.419144 7.239797 1.753043 0.000000 4.911186 4.864970 2.315987 3.848833 3.399692 3.902459 3.778114 2.689723 3.166135 3.850532 3.065273 3.623565 2.137174 3.217367 3.366909 1.080766 4.495530 3.857075 2.135915 3.311468 3.365930 4.055757 4.046759 3.766905 4.914074 2.592279 4.121327 4.262107 4.392323 2.493603 3.680538 0.000000 7.776327 9.320616 3.271967 4.978890 5.621421 6.874961 6.113859 4.646491 2.889589 4.347110 2.891423 5.290562 5.595669 2.187651 6.941388 5.435591 1.093701 7.929659 6.631350 5.092214 7.774475 7.058359 2.313158 5.001655 4.645201 3.888969 3.239845 4.873935 6.300762 2.511824 3.077607 4.556547 0.000000 8.546456 9.693194 4.342763 5.758697 7.045191 8.225900 7.569777 5.650300 3.464281 4.732168 2.813524 6.605372 6.383398 2.178673 7.649829 6.116579 1.095189 8.513799 7.149154 6.609055 8.273207 8.443169 3.051373 5.140013 4.879320 3.794857 2.609616 6.304672 7.551429 3.077878 2.539950 5.288224 1.767838 0.000000 8.984354 9.591982 4.481218 6.393055 6.708456 7.832652 6.724496 5.895339 4.152179 5.638281 3.515587 6.633911 6.525516 2.175910 7.892338 6.002900 1.093863 8.668787 6.965909 5.964540 8.241927 7.778478 3.862890 6.052867 6.031587 4.322347 3.793582 6.367208 7.681395 2.520368 2.467685 4.999811 1.763605 1.768707 0.000000 2.786412 2.864119 5.835502 5.088342 5.457958 4.895871 6.575291 4.747062 6.403167 5.684773 6.729622 5.291187 3.419117 7.682373 2.152920 3.857660 8.990164 1.081356 3.403874 6.411047 2.154803 5.668402 7.392467 5.093272 6.501064 5.897337 7.374353 6.334570 4.934022 7.292304 8.025373 4.938413 8.945389 9.503785 9.723991 0.000000 5.624870 2.878697 4.712137 5.712036 5.073907 4.927008 4.970965 4.684304 5.376033 5.715227 4.931540 5.528143 3.419466 5.073468 3.862250 2.152709 6.524277 3.404158 1.081934 5.083023 2.154437 4.842858 6.363835 5.224641 6.780030 4.059597 5.805420 6.391776 5.998345 4.437546 5.063791 2.466859 6.817448 7.238363 6.878314 4.299948 0.000000 6.081016 7.676975 2.809598 4.521426 2.130505 3.237340 2.153125 3.348445 4.114846 5.072120 4.841625 2.841350 4.079104 4.538621 5.258874 4.037333 4.805137 6.190465 5.170878 1.077719 6.132728 3.157331 4.212303 5.692669 5.834996 5.131696 5.831094 2.746645 3.826510 3.697975 5.438710 3.447414 4.174377 5.781060 5.082599 7.143486 5.521025 0.000000 5.919448 5.998725 5.640942 6.486392 3.135773 2.099332 2.154090 5.202721 7.066149 7.427920 7.612789 4.478181 4.769359 7.581241 5.058465 4.600807 8.414070 5.232846 4.775581 3.141913 5.087080 1.078788 7.629535 7.598362 8.384826 7.303584 8.685032 5.187867 4.649618 6.595442 8.172248 4.782753 8.052763 9.395788 8.665957 5.825269 5.081330 4.170207 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2765583 0.1843305 0.1717052 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= 602 RedAO= T EigKep= 1.03D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 4.88D-07 NBFU= 600 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= 619 619 619 619 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26382875032 -1817.26382875040 -0.000000000074 -1817.26382875 2 1.811341202205e+03 -8.672801228777e+03 2.845923668385e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12050 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= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.55D-14 1.00D-09 XBig12= 2.30D+02 6.52D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.55D-14 1.00D-09 XBig12= 4.99D+01 1.29D+00. 117 vectors produced by pass 2 Test12= 4.55D-14 1.00D-09 XBig12= 3.53D-01 5.08D-02. 117 vectors produced by pass 3 Test12= 4.55D-14 1.00D-09 XBig12= 2.09D-03 3.23D-03. 117 vectors produced by pass 4 Test12= 4.55D-14 1.00D-09 XBig12= 6.53D-06 1.75D-04. 104 vectors produced by pass 5 Test12= 4.55D-14 1.00D-09 XBig12= 1.42D-08 9.24D-06. 46 vectors produced by pass 6 Test12= 4.55D-14 1.00D-09 XBig12= 1.96D-11 4.05D-07. 3 vectors produced by pass 7 Test12= 4.55D-14 1.00D-09 XBig12= 2.46D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 738 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.786 15.023 254.950 7.440 13.174 338.560 358.943 17.426 261.764 3.175 17.432 368.036 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT101379.500S Wed Sep 8 21:00:33 2021 2.20902315e+00 -1.60147438e+00 5.69734512e-01 3.43785682e+02 1.50226748e+01 2.54949539e+02 7.44011729e+00 1.31743941e+01 3.38560037e+02 -9.5906 -0.0005 0.0006 0.0011 4.9098 8.0843 21.2551 23.9057 32.3801 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 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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0.000001098 0.000003359 0.000002001 -0.000001799 0.000003566 -0.000004837 0.000000307 0.000002952 0.000000567 -0.000001469 0.000001774 0.000000517 -0.000005529 0.000001217 0.000002904 0.000004260 -0.000006739 0.000002168 0.000004217 -0.000002454 0.000001176 -0.000007404 0.000004682 -0.000001264 0.000006669 -0.000002162 0.000004380 0.000002246 -0.000003877 -0.000005904 0.000004235 0.000002916 0.000005750 -0.000000470 -0.000003927 -0.000001879 0.000005679 -0.000004489 -0.000001162 -0.000003043 0.000004192 -0.000001701 -0.000001159 0.000000636 -0.000003587 -0.000001563 0.000002184 0.000001577 -0.000002976 0.000000477 0.000000443 -0.000005481 0.000001975 -0.000004592 0.000002543 0.000001274 -0.000004624 0.000003899 0.000000107 0.000002763 -0.000004107 0.000001536 0.000003986 -0.000006130 0.000002927 0.000002910 -0.000000645 -0.000000624 -0.000001021 -0.000006151 0.000004510 0.000000185 -0.000007978 0.000004659 0.000001395 -0.000007956 0.000004437 0.000002093 0.000006584 -0.000005099 0.000005594 0.000001193 -0.000003142 -0.000001175 -0.000000508 0.000001417 0.000000485 0.000005425 -0.000004581 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF25 #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 propiconazole_RR CONF25 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 37 38 39 35 35 16 16 14 14 14 12 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 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 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 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 0 1 1 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 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 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 624 A 602 A 602 962 624 89 89 2198.3153675860 39 39 39 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 -0.0496254222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383471 0.000000 4.592020 6.693902 0.000000 3.055964 6.823009 2.255419 0.000000 4.272766 6.515251 2.955917 3.677109 0.000000 4.169147 5.902237 4.073556 4.522055 1.363629 0.000000 6.138933 6.774360 4.228708 5.629105 2.193153 2.261317 0.000000 3.208092 6.100415 1.418956 1.414040 2.473500 3.356111 4.271254 0.000000 5.101705 7.290706 1.459861 2.336543 4.370238 5.463158 5.665461 2.342327 0.000000 4.099899 7.056786 2.341244 1.439367 4.698986 5.616224 6.379589 2.267313 1.532951 0.000000 6.001577 7.069937 2.460939 3.625749 5.327453 6.295938 6.213319 3.451751 1.520701 2.564865 0.000000 3.481215 6.810636 2.396997 2.382060 1.454157 2.460635 3.603073 1.538169 3.560451 3.574057 4.787623 0.000000 2.777695 4.562001 2.428183 2.462556 2.914899 3.229804 4.323453 1.540127 3.239043 3.034592 3.813156 2.554425 0.000000 7.133462 7.616619 2.999449 4.786138 5.572309 6.573265 5.943365 4.283684 2.568346 3.942611 1.534088 5.365319 4.643329 0.000000 1.765761 4.012345 3.748120 3.054608 3.686783 3.573349 5.165937 2.595672 4.400208 3.782652 4.974649 3.281328 1.400147 5.943692 0.000000 4.045706 4.014772 2.732615 3.613188 3.376050 3.605468 4.058948 2.531856 3.551763 3.802747 3.613448 3.496088 1.398272 4.100525 2.387179 0.000000 8.107100 9.095807 3.680625 5.423946 6.193056 7.355487 6.546561 5.068694 3.140601 4.592930 2.574490 5.922513 5.773916 1.531333 7.110296 5.411585 0.000000 2.682001 2.720343 4.859320 4.394335 4.654425 4.233690 5.723658 3.876980 5.481742 4.931335 5.765871 4.539252 2.442963 6.646772 1.392708 2.776318 7.960784 0.000000 4.543303 2.729300 4.114868 4.806314 4.402123 4.253354 4.724136 3.833115 4.819567 4.950719 4.629080 4.695010 2.442605 5.042418 2.780344 1.389976 6.466397 2.422674 0.000000 5.508696 6.982733 3.100140 4.509852 1.344746 2.211252 1.326544 3.217853 4.536789 5.260193 5.279076 2.517836 3.661546 5.143648 4.672369 3.662552 5.642717 5.510749 4.664942 0.000000 3.983399 1.762190 4.982918 5.098913 4.936462 4.521425 5.512431 4.338329 5.633897 5.404476 5.599474 5.103269 2.799842 6.242590 2.391375 2.387215 7.660564 1.388653 1.388265 5.488052 0.000000 5.380397 6.083623 4.639935 5.559736 2.095300 1.320465 1.362995 4.257359 6.083755 6.494940 6.716486 3.490616 4.033488 6.709650 4.526617 3.968142 7.476095 4.956397 4.435240 2.100468 4.900214 0.000000 5.847358 8.356797 2.052281 2.862425 4.771370 5.998432 6.045240 3.022561 1.091582 2.170209 2.168528 3.915082 4.177280 2.841502 5.333221 4.534577 2.836432 6.488860 5.841846 4.827619 6.683085 6.596106 0.000000 3.945926 6.344557 2.924863 2.083907 5.170179 5.899012 6.748239 2.717642 2.187182 1.095080 2.631160 4.173033 2.903451 4.121355 3.444881 3.544658 5.036278 4.380586 4.466595 5.762968 4.801703 6.754811 3.040729 0.000000 4.689500 8.028394 3.221432 2.055181 5.529104 6.496550 7.292581 3.182275 2.206153 1.088092 3.193188 4.279715 4.067669 4.558489 4.680267 4.890023 4.946581 5.841976 6.017610 6.107077 6.406961 7.428428 2.388010 1.787957 0.000000 5.551572 6.066989 2.732463 3.683401 5.308224 6.078527 6.158130 3.404663 2.135379 2.728115 1.094486 4.854840 3.308379 2.163940 4.345217 2.944104 3.505787 4.944294 3.759559 5.366505 4.677959 6.499527 3.055098 2.383762 3.533314 0.000000 6.576154 7.782502 3.382568 4.119784 6.309835 7.298841 7.290973 4.266022 2.121988 2.809923 1.097173 5.626540 4.671651 2.166976 5.702156 4.578825 2.814538 6.480912 5.508967 6.314933 6.377630 7.781804 2.477639 2.804545 3.101449 1.762858 0.000000 4.326487 7.852785 2.542305 2.634827 2.085127 3.275503 4.008993 2.141455 3.538221 3.703734 4.901633 1.089021 3.472631 5.389319 4.285804 4.336984 5.662177 5.584528 5.620490 2.773229 6.128375 4.155410 3.576760 4.523814 4.209253 5.200786 5.658222 0.000000 2.825538 6.829867 3.336715 2.610675 2.067896 2.553558 4.238696 2.172153 4.339957 3.999297 5.597074 1.086637 2.874467 6.326442 3.121375 4.029682 6.928146 4.371061 5.065155 3.344001 5.185227 3.799566 4.725384 4.504720 4.607107 5.567061 6.366742 1.776386 0.000000 6.858219 7.115354 2.674743 4.751601 4.814182 5.751994 4.934535 3.945701 2.817821 4.208626 2.155771 4.858282 4.207234 1.095304 5.561108 3.509561 2.161932 6.222475 4.455186 4.247824 5.738993 5.753351 3.198315 4.412240 4.986150 2.492468 3.064697 4.966405 5.860451 0.000000 7.794264 7.624290 3.961757 5.644523 6.439626 7.330415 6.635146 5.149128 3.484111 4.700825 2.143266 6.308558 5.264237 1.095001 6.485283 4.526045 2.156013 7.005418 5.218475 5.979472 6.435527 7.383095 3.837255 4.669738 5.306341 2.430913 2.495647 6.419144 7.239797 1.753043 0.000000 4.911186 4.864970 2.315987 3.848833 3.399692 3.902459 3.778114 2.689723 3.166135 3.850532 3.065273 3.623565 2.137174 3.217367 3.366909 1.080766 4.495530 3.857075 2.135915 3.311468 3.365930 4.055757 4.046759 3.766905 4.914074 2.592279 4.121327 4.262107 4.392323 2.493603 3.680538 0.000000 7.776327 9.320616 3.271967 4.978890 5.621421 6.874961 6.113859 4.646491 2.889589 4.347110 2.891423 5.290562 5.595669 2.187651 6.941388 5.435591 1.093701 7.929659 6.631350 5.092214 7.774475 7.058359 2.313158 5.001655 4.645201 3.888969 3.239845 4.873935 6.300762 2.511824 3.077607 4.556547 0.000000 8.546456 9.693194 4.342763 5.758697 7.045191 8.225900 7.569777 5.650300 3.464281 4.732168 2.813524 6.605372 6.383398 2.178673 7.649829 6.116579 1.095189 8.513799 7.149154 6.609055 8.273207 8.443169 3.051373 5.140013 4.879320 3.794857 2.609616 6.304672 7.551429 3.077878 2.539950 5.288224 1.767838 0.000000 8.984354 9.591982 4.481218 6.393055 6.708456 7.832652 6.724496 5.895339 4.152179 5.638281 3.515587 6.633911 6.525516 2.175910 7.892338 6.002900 1.093863 8.668787 6.965909 5.964540 8.241927 7.778478 3.862890 6.052867 6.031587 4.322347 3.793582 6.367208 7.681395 2.520368 2.467685 4.999811 1.763605 1.768707 0.000000 2.786412 2.864119 5.835502 5.088342 5.457958 4.895871 6.575291 4.747062 6.403167 5.684773 6.729622 5.291187 3.419117 7.682373 2.152920 3.857660 8.990164 1.081356 3.403874 6.411047 2.154803 5.668402 7.392467 5.093272 6.501064 5.897337 7.374353 6.334570 4.934022 7.292304 8.025373 4.938413 8.945389 9.503785 9.723991 0.000000 5.624870 2.878697 4.712137 5.712036 5.073907 4.927008 4.970965 4.684304 5.376033 5.715227 4.931540 5.528143 3.419466 5.073468 3.862250 2.152709 6.524277 3.404158 1.081934 5.083023 2.154437 4.842858 6.363835 5.224641 6.780030 4.059597 5.805420 6.391776 5.998345 4.437546 5.063791 2.466859 6.817448 7.238363 6.878314 4.299948 0.000000 6.081016 7.676975 2.809598 4.521426 2.130505 3.237340 2.153125 3.348445 4.114846 5.072120 4.841625 2.841350 4.079104 4.538621 5.258874 4.037333 4.805137 6.190465 5.170878 1.077719 6.132728 3.157331 4.212303 5.692669 5.834996 5.131696 5.831094 2.746645 3.826510 3.697975 5.438710 3.447414 4.174377 5.781060 5.082599 7.143486 5.521025 0.000000 5.919448 5.998725 5.640942 6.486392 3.135773 2.099332 2.154090 5.202721 7.066149 7.427920 7.612789 4.478181 4.769359 7.581241 5.058465 4.600807 8.414070 5.232846 4.775581 3.141913 5.087080 1.078788 7.629535 7.598362 8.384826 7.303584 8.685032 5.187867 4.649618 6.595442 8.172248 4.782753 8.052763 9.395788 8.665957 5.825269 5.081330 4.170207 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2765583 0.1843305 0.1717052 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= 602 RedAO= T EigKep= 1.03D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 4.88D-07 NBFU= 600 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= 619 619 619 619 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26382875035 -1817.26382875032 0.000000000035 -1817.26382875 2 1.811341202172e+03 -8.672801228520e+03 2.845923668160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT1663.600S Wed Sep 8 21:01:47 2021 GINC-DEPAZ13 PAULAPLA 08-Sep-2021 0 Wavefunction propiconazole_RR CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2638288 RMSD=1.990e-10 Dipole=-2.7516144,0.1207188,-0.4279558 Quadrupole=6.88242,1.3189086,-8.2013286,-2.7284908,-1.3542173,-2.9295198 PG=C01 [X(C15H17Cl2N3O2)] 0 1.368614064 0.3227239631 -2.9359511512 0 2.2249569781 -4.2227839487 -0.1815366607 0 -1.6081829638 1.2295512201 0.440880783 0 -1.2237425984 1.4458654407 -1.7709801769 0 1.169624827 2.1076697186 0.9410192895 0 2.4248166188 1.5765683959 0.897336435 0 1.6967171223 1.716532885 3.0336501101 0 -0.5827045239 1.1813400182 -0.5386629019 0 -2.8915830678 0.9709489966 -0.205031449 0 -2.5047203643 0.7960723133 -1.6780198333 0 -3.5843849732 -0.2366286182 0.4067794022 0 0.3957542344 2.3370337472 -0.2685629648 0 0.1166012781 -0.1905742066 -0.5101364903 0 -3.8426896517 -0.1237407734 1.9147453331 0 0.9893199618 -0.6430069055 -1.5071716127 0 -0.0618048541 -1.0175731181 0.6031509238 0 -4.7729723566 1.0269453638 2.3090516482 0 1.6323874721 -1.8754294976 -1.4221240854 0 0.5725842158 -2.2483898557 0.7242833738 0 0.7525756865 2.1672505258 2.218071334 0 1.411795893 -2.6639651331 -0.3005587214 0 2.6941408441 1.3670901855 2.1729581836 0 -3.4871406051 1.8760747233 -0.0723267167 0 -2.4061377155 -0.2612039937 -1.9456937224 0 -3.1842945615 1.2921649452 -2.3679584701 0 -2.9765509887 -1.1235202839 0.2021800724 0 -4.5356627744 -0.3681716949 -0.1238390673 0 -0.1861184937 3.2506554921 -0.1559307345 0 1.0900442179 2.449641198 -1.096851556 0 -2.884073095 -0.0172992579 2.4337981129 0 -4.2746112765 -1.0700284931 2.2568126244 0 -0.7173583579 -0.6836104045 1.3948408086 0 -4.3349677353 2.0016805834 2.0761869698 0 -5.7299336886 0.9565692584 1.7811207525 0 -4.9813339684 1.0089876841 3.382737025 0 2.2947806659 -2.2034127218 -2.2114237626 0 0.4137708528 -2.8664216143 1.5980086938 0 -0.2175314909 2.5440362223 2.4980778646 0 3.6387715231 0.956731337 2.4939923394 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF25 #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 propiconazole_RR CONF25 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 37 38 39 35 35 16 16 14 14 14 12 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 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 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 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 0 1 1 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 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 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 624 A 602 A 602 962 624 89 89 2198.3153675860 39 39 39 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 -0.0496254222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383471 0.000000 4.592020 6.693902 0.000000 3.055964 6.823009 2.255419 0.000000 4.272766 6.515251 2.955917 3.677109 0.000000 4.169147 5.902237 4.073556 4.522055 1.363629 0.000000 6.138933 6.774360 4.228708 5.629105 2.193153 2.261317 0.000000 3.208092 6.100415 1.418956 1.414040 2.473500 3.356111 4.271254 0.000000 5.101705 7.290706 1.459861 2.336543 4.370238 5.463158 5.665461 2.342327 0.000000 4.099899 7.056786 2.341244 1.439367 4.698986 5.616224 6.379589 2.267313 1.532951 0.000000 6.001577 7.069937 2.460939 3.625749 5.327453 6.295938 6.213319 3.451751 1.520701 2.564865 0.000000 3.481215 6.810636 2.396997 2.382060 1.454157 2.460635 3.603073 1.538169 3.560451 3.574057 4.787623 0.000000 2.777695 4.562001 2.428183 2.462556 2.914899 3.229804 4.323453 1.540127 3.239043 3.034592 3.813156 2.554425 0.000000 7.133462 7.616619 2.999449 4.786138 5.572309 6.573265 5.943365 4.283684 2.568346 3.942611 1.534088 5.365319 4.643329 0.000000 1.765761 4.012345 3.748120 3.054608 3.686783 3.573349 5.165937 2.595672 4.400208 3.782652 4.974649 3.281328 1.400147 5.943692 0.000000 4.045706 4.014772 2.732615 3.613188 3.376050 3.605468 4.058948 2.531856 3.551763 3.802747 3.613448 3.496088 1.398272 4.100525 2.387179 0.000000 8.107100 9.095807 3.680625 5.423946 6.193056 7.355487 6.546561 5.068694 3.140601 4.592930 2.574490 5.922513 5.773916 1.531333 7.110296 5.411585 0.000000 2.682001 2.720343 4.859320 4.394335 4.654425 4.233690 5.723658 3.876980 5.481742 4.931335 5.765871 4.539252 2.442963 6.646772 1.392708 2.776318 7.960784 0.000000 4.543303 2.729300 4.114868 4.806314 4.402123 4.253354 4.724136 3.833115 4.819567 4.950719 4.629080 4.695010 2.442605 5.042418 2.780344 1.389976 6.466397 2.422674 0.000000 5.508696 6.982733 3.100140 4.509852 1.344746 2.211252 1.326544 3.217853 4.536789 5.260193 5.279076 2.517836 3.661546 5.143648 4.672369 3.662552 5.642717 5.510749 4.664942 0.000000 3.983399 1.762190 4.982918 5.098913 4.936462 4.521425 5.512431 4.338329 5.633897 5.404476 5.599474 5.103269 2.799842 6.242590 2.391375 2.387215 7.660564 1.388653 1.388265 5.488052 0.000000 5.380397 6.083623 4.639935 5.559736 2.095300 1.320465 1.362995 4.257359 6.083755 6.494940 6.716486 3.490616 4.033488 6.709650 4.526617 3.968142 7.476095 4.956397 4.435240 2.100468 4.900214 0.000000 5.847358 8.356797 2.052281 2.862425 4.771370 5.998432 6.045240 3.022561 1.091582 2.170209 2.168528 3.915082 4.177280 2.841502 5.333221 4.534577 2.836432 6.488860 5.841846 4.827619 6.683085 6.596106 0.000000 3.945926 6.344557 2.924863 2.083907 5.170179 5.899012 6.748239 2.717642 2.187182 1.095080 2.631160 4.173033 2.903451 4.121355 3.444881 3.544658 5.036278 4.380586 4.466595 5.762968 4.801703 6.754811 3.040729 0.000000 4.689500 8.028394 3.221432 2.055181 5.529104 6.496550 7.292581 3.182275 2.206153 1.088092 3.193188 4.279715 4.067669 4.558489 4.680267 4.890023 4.946581 5.841976 6.017610 6.107077 6.406961 7.428428 2.388010 1.787957 0.000000 5.551572 6.066989 2.732463 3.683401 5.308224 6.078527 6.158130 3.404663 2.135379 2.728115 1.094486 4.854840 3.308379 2.163940 4.345217 2.944104 3.505787 4.944294 3.759559 5.366505 4.677959 6.499527 3.055098 2.383762 3.533314 0.000000 6.576154 7.782502 3.382568 4.119784 6.309835 7.298841 7.290973 4.266022 2.121988 2.809923 1.097173 5.626540 4.671651 2.166976 5.702156 4.578825 2.814538 6.480912 5.508967 6.314933 6.377630 7.781804 2.477639 2.804545 3.101449 1.762858 0.000000 4.326487 7.852785 2.542305 2.634827 2.085127 3.275503 4.008993 2.141455 3.538221 3.703734 4.901633 1.089021 3.472631 5.389319 4.285804 4.336984 5.662177 5.584528 5.620490 2.773229 6.128375 4.155410 3.576760 4.523814 4.209253 5.200786 5.658222 0.000000 2.825538 6.829867 3.336715 2.610675 2.067896 2.553558 4.238696 2.172153 4.339957 3.999297 5.597074 1.086637 2.874467 6.326442 3.121375 4.029682 6.928146 4.371061 5.065155 3.344001 5.185227 3.799566 4.725384 4.504720 4.607107 5.567061 6.366742 1.776386 0.000000 6.858219 7.115354 2.674743 4.751601 4.814182 5.751994 4.934535 3.945701 2.817821 4.208626 2.155771 4.858282 4.207234 1.095304 5.561108 3.509561 2.161932 6.222475 4.455186 4.247824 5.738993 5.753351 3.198315 4.412240 4.986150 2.492468 3.064697 4.966405 5.860451 0.000000 7.794264 7.624290 3.961757 5.644523 6.439626 7.330415 6.635146 5.149128 3.484111 4.700825 2.143266 6.308558 5.264237 1.095001 6.485283 4.526045 2.156013 7.005418 5.218475 5.979472 6.435527 7.383095 3.837255 4.669738 5.306341 2.430913 2.495647 6.419144 7.239797 1.753043 0.000000 4.911186 4.864970 2.315987 3.848833 3.399692 3.902459 3.778114 2.689723 3.166135 3.850532 3.065273 3.623565 2.137174 3.217367 3.366909 1.080766 4.495530 3.857075 2.135915 3.311468 3.365930 4.055757 4.046759 3.766905 4.914074 2.592279 4.121327 4.262107 4.392323 2.493603 3.680538 0.000000 7.776327 9.320616 3.271967 4.978890 5.621421 6.874961 6.113859 4.646491 2.889589 4.347110 2.891423 5.290562 5.595669 2.187651 6.941388 5.435591 1.093701 7.929659 6.631350 5.092214 7.774475 7.058359 2.313158 5.001655 4.645201 3.888969 3.239845 4.873935 6.300762 2.511824 3.077607 4.556547 0.000000 8.546456 9.693194 4.342763 5.758697 7.045191 8.225900 7.569777 5.650300 3.464281 4.732168 2.813524 6.605372 6.383398 2.178673 7.649829 6.116579 1.095189 8.513799 7.149154 6.609055 8.273207 8.443169 3.051373 5.140013 4.879320 3.794857 2.609616 6.304672 7.551429 3.077878 2.539950 5.288224 1.767838 0.000000 8.984354 9.591982 4.481218 6.393055 6.708456 7.832652 6.724496 5.895339 4.152179 5.638281 3.515587 6.633911 6.525516 2.175910 7.892338 6.002900 1.093863 8.668787 6.965909 5.964540 8.241927 7.778478 3.862890 6.052867 6.031587 4.322347 3.793582 6.367208 7.681395 2.520368 2.467685 4.999811 1.763605 1.768707 0.000000 2.786412 2.864119 5.835502 5.088342 5.457958 4.895871 6.575291 4.747062 6.403167 5.684773 6.729622 5.291187 3.419117 7.682373 2.152920 3.857660 8.990164 1.081356 3.403874 6.411047 2.154803 5.668402 7.392467 5.093272 6.501064 5.897337 7.374353 6.334570 4.934022 7.292304 8.025373 4.938413 8.945389 9.503785 9.723991 0.000000 5.624870 2.878697 4.712137 5.712036 5.073907 4.927008 4.970965 4.684304 5.376033 5.715227 4.931540 5.528143 3.419466 5.073468 3.862250 2.152709 6.524277 3.404158 1.081934 5.083023 2.154437 4.842858 6.363835 5.224641 6.780030 4.059597 5.805420 6.391776 5.998345 4.437546 5.063791 2.466859 6.817448 7.238363 6.878314 4.299948 0.000000 6.081016 7.676975 2.809598 4.521426 2.130505 3.237340 2.153125 3.348445 4.114846 5.072120 4.841625 2.841350 4.079104 4.538621 5.258874 4.037333 4.805137 6.190465 5.170878 1.077719 6.132728 3.157331 4.212303 5.692669 5.834996 5.131696 5.831094 2.746645 3.826510 3.697975 5.438710 3.447414 4.174377 5.781060 5.082599 7.143486 5.521025 0.000000 5.919448 5.998725 5.640942 6.486392 3.135773 2.099332 2.154090 5.202721 7.066149 7.427920 7.612789 4.478181 4.769359 7.581241 5.058465 4.600807 8.414070 5.232846 4.775581 3.141913 5.087080 1.078788 7.629535 7.598362 8.384826 7.303584 8.685032 5.187867 4.649618 6.595442 8.172248 4.782753 8.052763 9.395788 8.665957 5.825269 5.081330 4.170207 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2765583 0.1843305 0.1717052 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= 602 RedAO= T EigKep= 1.03D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 4.88D-07 NBFU= 600 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= 619 619 619 619 619 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26382875035 -1817.26382875015 0.000000000202 -1817.26382875 2 1.811341202172e+03 -8.672801228520e+03 2.845923668160e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 5.0168 247.14 0.0017 0.000 87 90 0.11059 88 90 -0.42361 89 90 0.12695 89 91 0.52817 -1817.07946383 2 Singlet-A 5.4865 225.98 0.0855 0.000 87 90 -0.27468 88 91 0.25739 89 90 0.57767 89 91 -0.12972 3 Singlet-A 5.5839 222.04 0.0158 0.000 85 90 -0.10393 87 90 0.57410 88 90 0.24928 88 91 0.22050 89 90 0.18226 4 Singlet-A 5.6893 217.92 0.0337 0.000 87 91 0.61938 88 91 0.24593 89 90 -0.12658 5 Singlet-A 5.7683 214.94 0.0033 0.000 89 92 -0.31298 89 93 0.61395 6 Singlet-A 5.8703 211.21 0.0022 0.000 85 90 0.21165 86 90 0.65520 7 Singlet-A 5.9553 208.19 0.0947 0.000 85 90 0.53627 86 91 -0.23845 87 90 0.20679 88 90 -0.20514 89 91 -0.19907 8 Singlet-A 6.0001 206.64 0.0275 0.000 85 90 0.29297 86 90 -0.14237 86 91 0.55591 87 91 -0.10592 88 91 0.17063 89 91 0.10554 9 Singlet-A 6.0139 206.16 0.0252 0.000 88 92 -0.19491 88 93 0.38908 89 92 0.44856 89 93 0.24789 10 Singlet-A 6.0171 206.05 0.0047 0.000 86 91 0.12824 87 93 -0.11689 88 92 -0.21069 88 93 0.43321 89 92 -0.41510 89 93 -0.19409 PT44028.800S Wed Sep 8 21:33:04 2021 GINC-DEPAZ13 PAULAPLA 08-Sep-2021 0 Electronic spectrum propiconazole_RR CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2638288 RMSD=1.111e-10 PG=C01 [X(C15H17Cl2N3O2)] 0 1.368614064 0.3227239631 -2.9359511512 0 2.2249569781 -4.2227839487 -0.1815366607 0 -1.6081829638 1.2295512201 0.440880783 0 -1.2237425984 1.4458654407 -1.7709801769 0 1.169624827 2.1076697186 0.9410192895 0 2.4248166188 1.5765683959 0.897336435 0 1.6967171223 1.716532885 3.0336501101 0 -0.5827045239 1.1813400182 -0.5386629019 0 -2.8915830678 0.9709489966 -0.205031449 0 -2.5047203643 0.7960723133 -1.6780198333 0 -3.5843849732 -0.2366286182 0.4067794022 0 0.3957542344 2.3370337472 -0.2685629648 0 0.1166012781 -0.1905742066 -0.5101364903 0 -3.8426896517 -0.1237407734 1.9147453331 0 0.9893199618 -0.6430069055 -1.5071716127 0 -0.0618048541 -1.0175731181 0.6031509238 0 -4.7729723566 1.0269453638 2.3090516482 0 1.6323874721 -1.8754294976 -1.4221240854 0 0.5725842158 -2.2483898557 0.7242833738 0 0.7525756865 2.1672505258 2.218071334 0 1.411795893 -2.6639651331 -0.3005587214 0 2.6941408441 1.3670901855 2.1729581836 0 -3.4871406051 1.8760747233 -0.0723267167 0 -2.4061377155 -0.2612039937 -1.9456937224 0 -3.1842945615 1.2921649452 -2.3679584701 0 -2.9765509887 -1.1235202839 0.2021800724 0 -4.5356627744 -0.3681716949 -0.1238390673 0 -0.1861184937 3.2506554921 -0.1559307345 0 1.0900442179 2.449641198 -1.096851556 0 -2.884073095 -0.0172992579 2.4337981129 0 -4.2746112765 -1.0700284931 2.2568126244 0 -0.7173583579 -0.6836104045 1.3948408086 0 -4.3349677353 2.0016805834 2.0761869698 0 -5.7299336886 0.9565692584 1.7811207525 0 -4.9813339684 1.0089876841 3.382737025 0 2.2947806659 -2.2034127218 -2.2114237626 0 0.4137708528 -2.8664216143 1.5980086938 0 -0.2175314909 2.5440362223 2.4980778646 0 3.6387715231 0.956731337 2.4939923394 Gaussian 16 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF25 #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 propiconazole_RR CONF25 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 37 38 39 35 35 16 16 14 14 14 12 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 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 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 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 0 1 1 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 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 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 1159 A 1027 A 1027 1497 1159 89 89 2198.3153675860 39 39 39 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 -0.0496254222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383471 0.000000 4.592020 6.693902 0.000000 3.055964 6.823009 2.255419 0.000000 4.272766 6.515251 2.955917 3.677109 0.000000 4.169147 5.902237 4.073556 4.522055 1.363629 0.000000 6.138933 6.774360 4.228708 5.629105 2.193153 2.261317 0.000000 3.208092 6.100415 1.418956 1.414040 2.473500 3.356111 4.271254 0.000000 5.101705 7.290706 1.459861 2.336543 4.370238 5.463158 5.665461 2.342327 0.000000 4.099899 7.056786 2.341244 1.439367 4.698986 5.616224 6.379589 2.267313 1.532951 0.000000 6.001577 7.069937 2.460939 3.625749 5.327453 6.295938 6.213319 3.451751 1.520701 2.564865 0.000000 3.481215 6.810636 2.396997 2.382060 1.454157 2.460635 3.603073 1.538169 3.560451 3.574057 4.787623 0.000000 2.777695 4.562001 2.428183 2.462556 2.914899 3.229804 4.323453 1.540127 3.239043 3.034592 3.813156 2.554425 0.000000 7.133462 7.616619 2.999449 4.786138 5.572309 6.573265 5.943365 4.283684 2.568346 3.942611 1.534088 5.365319 4.643329 0.000000 1.765761 4.012345 3.748120 3.054608 3.686783 3.573349 5.165937 2.595672 4.400208 3.782652 4.974649 3.281328 1.400147 5.943692 0.000000 4.045706 4.014772 2.732615 3.613188 3.376050 3.605468 4.058948 2.531856 3.551763 3.802747 3.613448 3.496088 1.398272 4.100525 2.387179 0.000000 8.107100 9.095807 3.680625 5.423946 6.193056 7.355487 6.546561 5.068694 3.140601 4.592930 2.574490 5.922513 5.773916 1.531333 7.110296 5.411585 0.000000 2.682001 2.720343 4.859320 4.394335 4.654425 4.233690 5.723658 3.876980 5.481742 4.931335 5.765871 4.539252 2.442963 6.646772 1.392708 2.776318 7.960784 0.000000 4.543303 2.729300 4.114868 4.806314 4.402123 4.253354 4.724136 3.833115 4.819567 4.950719 4.629080 4.695010 2.442605 5.042418 2.780344 1.389976 6.466397 2.422674 0.000000 5.508696 6.982733 3.100140 4.509852 1.344746 2.211252 1.326544 3.217853 4.536789 5.260193 5.279076 2.517836 3.661546 5.143648 4.672369 3.662552 5.642717 5.510749 4.664942 0.000000 3.983399 1.762190 4.982918 5.098913 4.936462 4.521425 5.512431 4.338329 5.633897 5.404476 5.599474 5.103269 2.799842 6.242590 2.391375 2.387215 7.660564 1.388653 1.388265 5.488052 0.000000 5.380397 6.083623 4.639935 5.559736 2.095300 1.320465 1.362995 4.257359 6.083755 6.494940 6.716486 3.490616 4.033488 6.709650 4.526617 3.968142 7.476095 4.956397 4.435240 2.100468 4.900214 0.000000 5.847358 8.356797 2.052281 2.862425 4.771370 5.998432 6.045240 3.022561 1.091582 2.170209 2.168528 3.915082 4.177280 2.841502 5.333221 4.534577 2.836432 6.488860 5.841846 4.827619 6.683085 6.596106 0.000000 3.945926 6.344557 2.924863 2.083907 5.170179 5.899012 6.748239 2.717642 2.187182 1.095080 2.631160 4.173033 2.903451 4.121355 3.444881 3.544658 5.036278 4.380586 4.466595 5.762968 4.801703 6.754811 3.040729 0.000000 4.689500 8.028394 3.221432 2.055181 5.529104 6.496550 7.292581 3.182275 2.206153 1.088092 3.193188 4.279715 4.067669 4.558489 4.680267 4.890023 4.946581 5.841976 6.017610 6.107077 6.406961 7.428428 2.388010 1.787957 0.000000 5.551572 6.066989 2.732463 3.683401 5.308224 6.078527 6.158130 3.404663 2.135379 2.728115 1.094486 4.854840 3.308379 2.163940 4.345217 2.944104 3.505787 4.944294 3.759559 5.366505 4.677959 6.499527 3.055098 2.383762 3.533314 0.000000 6.576154 7.782502 3.382568 4.119784 6.309835 7.298841 7.290973 4.266022 2.121988 2.809923 1.097173 5.626540 4.671651 2.166976 5.702156 4.578825 2.814538 6.480912 5.508967 6.314933 6.377630 7.781804 2.477639 2.804545 3.101449 1.762858 0.000000 4.326487 7.852785 2.542305 2.634827 2.085127 3.275503 4.008993 2.141455 3.538221 3.703734 4.901633 1.089021 3.472631 5.389319 4.285804 4.336984 5.662177 5.584528 5.620490 2.773229 6.128375 4.155410 3.576760 4.523814 4.209253 5.200786 5.658222 0.000000 2.825538 6.829867 3.336715 2.610675 2.067896 2.553558 4.238696 2.172153 4.339957 3.999297 5.597074 1.086637 2.874467 6.326442 3.121375 4.029682 6.928146 4.371061 5.065155 3.344001 5.185227 3.799566 4.725384 4.504720 4.607107 5.567061 6.366742 1.776386 0.000000 6.858219 7.115354 2.674743 4.751601 4.814182 5.751994 4.934535 3.945701 2.817821 4.208626 2.155771 4.858282 4.207234 1.095304 5.561108 3.509561 2.161932 6.222475 4.455186 4.247824 5.738993 5.753351 3.198315 4.412240 4.986150 2.492468 3.064697 4.966405 5.860451 0.000000 7.794264 7.624290 3.961757 5.644523 6.439626 7.330415 6.635146 5.149128 3.484111 4.700825 2.143266 6.308558 5.264237 1.095001 6.485283 4.526045 2.156013 7.005418 5.218475 5.979472 6.435527 7.383095 3.837255 4.669738 5.306341 2.430913 2.495647 6.419144 7.239797 1.753043 0.000000 4.911186 4.864970 2.315987 3.848833 3.399692 3.902459 3.778114 2.689723 3.166135 3.850532 3.065273 3.623565 2.137174 3.217367 3.366909 1.080766 4.495530 3.857075 2.135915 3.311468 3.365930 4.055757 4.046759 3.766905 4.914074 2.592279 4.121327 4.262107 4.392323 2.493603 3.680538 0.000000 7.776327 9.320616 3.271967 4.978890 5.621421 6.874961 6.113859 4.646491 2.889589 4.347110 2.891423 5.290562 5.595669 2.187651 6.941388 5.435591 1.093701 7.929659 6.631350 5.092214 7.774475 7.058359 2.313158 5.001655 4.645201 3.888969 3.239845 4.873935 6.300762 2.511824 3.077607 4.556547 0.000000 8.546456 9.693194 4.342763 5.758697 7.045191 8.225900 7.569777 5.650300 3.464281 4.732168 2.813524 6.605372 6.383398 2.178673 7.649829 6.116579 1.095189 8.513799 7.149154 6.609055 8.273207 8.443169 3.051373 5.140013 4.879320 3.794857 2.609616 6.304672 7.551429 3.077878 2.539950 5.288224 1.767838 0.000000 8.984354 9.591982 4.481218 6.393055 6.708456 7.832652 6.724496 5.895339 4.152179 5.638281 3.515587 6.633911 6.525516 2.175910 7.892338 6.002900 1.093863 8.668787 6.965909 5.964540 8.241927 7.778478 3.862890 6.052867 6.031587 4.322347 3.793582 6.367208 7.681395 2.520368 2.467685 4.999811 1.763605 1.768707 0.000000 2.786412 2.864119 5.835502 5.088342 5.457958 4.895871 6.575291 4.747062 6.403167 5.684773 6.729622 5.291187 3.419117 7.682373 2.152920 3.857660 8.990164 1.081356 3.403874 6.411047 2.154803 5.668402 7.392467 5.093272 6.501064 5.897337 7.374353 6.334570 4.934022 7.292304 8.025373 4.938413 8.945389 9.503785 9.723991 0.000000 5.624870 2.878697 4.712137 5.712036 5.073907 4.927008 4.970965 4.684304 5.376033 5.715227 4.931540 5.528143 3.419466 5.073468 3.862250 2.152709 6.524277 3.404158 1.081934 5.083023 2.154437 4.842858 6.363835 5.224641 6.780030 4.059597 5.805420 6.391776 5.998345 4.437546 5.063791 2.466859 6.817448 7.238363 6.878314 4.299948 0.000000 6.081016 7.676975 2.809598 4.521426 2.130505 3.237340 2.153125 3.348445 4.114846 5.072120 4.841625 2.841350 4.079104 4.538621 5.258874 4.037333 4.805137 6.190465 5.170878 1.077719 6.132728 3.157331 4.212303 5.692669 5.834996 5.131696 5.831094 2.746645 3.826510 3.697975 5.438710 3.447414 4.174377 5.781060 5.082599 7.143486 5.521025 0.000000 5.919448 5.998725 5.640942 6.486392 3.135773 2.099332 2.154090 5.202721 7.066149 7.427920 7.612789 4.478181 4.769359 7.581241 5.058465 4.600807 8.414070 5.232846 4.775581 3.141913 5.087080 1.078788 7.629535 7.598362 8.384826 7.303584 8.685032 5.187867 4.649618 6.595442 8.172248 4.782753 8.052763 9.395788 8.665957 5.825269 5.081330 4.170207 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2765583 0.1843305 0.1717052 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= 1027 RedAO= T EigKep= 1.03D-06 NBF= 1027 NBsUse= 1023 1.00D-06 EigRej= 9.81D-07 NBFU= 1023 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= 1153 1153 1153 1153 1153 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26836646086 -1817.33373349064 -0.065367029774 -1817.33366416211 0.000069328528 -1817.33418543111 -0.000521269005 -1817.33422048157 -0.000035050454 -1817.33422458875 -0.000004107186 -1817.33422513747 -0.000000548721 -1817.33422517729 -0.000000039813 -1817.33422518227 -0.000000004983 -1817.33422518224 0.000000000031 -1817.33422518225 -0.000000000016 -1817.33422518255 -0.000000000292 -1817.33422518 12 1.811033041030e+03 -8.672924103814e+03 2.846284308164e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT41978.400S Wed Sep 8 22:02:37 2021 GINC-DEPAZ13 PAULAPLA 08-Sep-2021 0 Single Point propiconazole_RR CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3342252 RMSD=7.214e-09 Dipole=-2.7171028,0.1484154,-0.4204209 Quadrupole=6.6157108,1.3522728,-7.9679836,-2.5759119,-1.3567151,-2.8689484 PG=C01 [X(C15H17Cl2N3O2)] 0 1.368614064 0.3227239631 -2.9359511512 0 2.2249569781 -4.2227839487 -0.1815366607 0 -1.6081829638 1.2295512201 0.440880783 0 -1.2237425984 1.4458654407 -1.7709801769 0 1.169624827 2.1076697186 0.9410192895 0 2.4248166188 1.5765683959 0.897336435 0 1.6967171223 1.716532885 3.0336501101 0 -0.5827045239 1.1813400182 -0.5386629019 0 -2.8915830678 0.9709489966 -0.205031449 0 -2.5047203643 0.7960723133 -1.6780198333 0 -3.5843849732 -0.2366286182 0.4067794022 0 0.3957542344 2.3370337472 -0.2685629648 0 0.1166012781 -0.1905742066 -0.5101364903 0 -3.8426896517 -0.1237407734 1.9147453331 0 0.9893199618 -0.6430069055 -1.5071716127 0 -0.0618048541 -1.0175731181 0.6031509238 0 -4.7729723566 1.0269453638 2.3090516482 0 1.6323874721 -1.8754294976 -1.4221240854 0 0.5725842158 -2.2483898557 0.7242833738 0 0.7525756865 2.1672505258 2.218071334 0 1.411795893 -2.6639651331 -0.3005587214 0 2.6941408441 1.3670901855 2.1729581836 0 -3.4871406051 1.8760747233 -0.0723267167 0 -2.4061377155 -0.2612039937 -1.9456937224 0 -3.1842945615 1.2921649452 -2.3679584701 0 -2.9765509887 -1.1235202839 0.2021800724 0 -4.5356627744 -0.3681716949 -0.1238390673 0 -0.1861184937 3.2506554921 -0.1559307345 0 1.0900442179 2.449641198 -1.096851556 0 -2.884073095 -0.0172992579 2.4337981129 0 -4.2746112765 -1.0700284931 2.2568126244 0 -0.7173583579 -0.6836104045 1.3948408086 0 -4.3349677353 2.0016805834 2.0761869698 0 -5.7299336886 0.9565692584 1.7811207525 0 -4.9813339684 1.0089876841 3.382737025 0 2.2947806659 -2.2034127218 -2.2114237626 0 0.4137708528 -2.8664216143 1.5980086938 0 -0.2175314909 2.5440362223 2.4980778646 0 3.6387715231 0.956731337 2.4939923394