Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_Z CONF1 water EM64L-G16RevC.01 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 85 85 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H17Cl2N3O)] C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 309.0859999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3089,2.7536,.5777;-5.4337,-.6242,.0472;3.4252,-.4996,-1.8083;1.2574,-1.1987,.1004;1.9172,-2.3089,-.2644;.7654,-2.672,1.6193;3.6509,.8879,.2297;2.7855,.4486,-.9811;2.8792,1.9296,1.0399;4.9199,1.5373,-.3301;4.0672,-.2666,1.1439;1.3833,.0081,-.6263;.3084,.73,-.9333;-1.0923,.3717,-.6731;.581,-1.4358,1.2312;-1.9413,1.2561,-.0103;-1.6333,-.8378,-1.1068;1.5896,-3.1604,.6723;-3.2754,.966,.2196;-2.9616,-1.1567,-.8887;-3.7715,-.2469,-.2273;2.6576,1.3433,-1.598;3.5136,2.3395,1.828;2.549,2.7655,.4183;1.9935,1.5125,1.5235;5.5351,1.9297,.4812;4.6857,2.37,-.9965;5.5295,.8252,-.8868;4.7696,.1011,1.8948;4.5777,-1.063,.5997;3.2345,-.707,1.6934;.484,1.6862,-1.4128;3.3406,-1.3725,-1.3991;-.0059,-.6882,1.7403;-1.0066,-1.5391,-1.6416;1.9579,-4.1738,.6698;-3.9102,1.6702,.7388;-3.3596,-2.0985,-1.2395; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508852/Gau-88249.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508852/" chk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/water/CONF1/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization diniconazole_Z CONF1 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 35 35 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 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 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 (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 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7287 1.7265 1.4115 0.9678 1.342 1.4143 1.3388 1.3077 1.3088 1.3471 1.5518 1.5287 1.5314 1.5304 1.512 1.0943 1.0916 1.0928 1.0919 1.0912 1.092 1.0902 1.0919 1.0913 1.0906 1.3307 1.469 1.0841 1.3936 1.3942 1.0782 1.3845 1.3834 1.0819 1.0782 1.3846 1.081 1.386 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.5681 121.4998 109.3589 129.0518 102.7578 102.7233 108.9601 107.274 113.8391 108.8514 109.5616 108.231 113.2505 111.2283 105.7721 114.6196 105.8787 105.1897 110.1861 111.8597 112.5777 107.4016 107.1625 107.3963 110.3622 111.6401 111.9055 107.4791 107.4139 107.8349 109.3703 112.327 113.4501 106.7272 106.2945 108.2881 116.85 120.6339 122.4768 126.6571 116.724 116.6138 120.6867 121.7693 117.52 110.277 123.4414 126.2673 119.2531 118.5194 122.2147 121.5725 119.4296 118.9897 114.8809 121.6545 123.4643 118.3687 120.614 121.0169 119.0083 120.213 120.776 119.0163 119.6682 121.3154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 79.9809 -50.8109 -164.5017 177.2524 0.3981 -47.4171 134.8069 128.7603 -49.0157 -0.4897 178.2075 -177.0355 1.6617 -0.1914 179.6306 0.3446 -178.3071 -0.0908 -179.9092 178.9273 -51.9944 63.4733 61.2417 -169.6801 -54.2124 -58.4671 70.6111 -173.9212 -173.3288 -53.9343 67.1095 -56.6448 62.7497 -176.2065 61.5292 -179.0763 -58.0325 176.0094 56.5427 -64.4328 58.2529 -61.2139 177.8107 -60.7568 179.7765 58.801 173.0508 54.744 -68.4798 -64.6744 177.0188 53.795 53.8849 -64.4219 172.3543 61.6223 -120.6461 -68.4563 109.2753 175.6775 -6.5909 -4.4617 174.684 177.8905 -2.9638 127.7101 -54.118 -51.4364 126.7355 -3.0993 178.2232 178.6532 -0.0244 -178.3597 0.5932 -0.1323 178.8206 -178.6248 1.1523 0.0621 179.8392 0.2459 179.6502 -178.7115 0.6928 -179.86 0.055 0.3639 -179.7212 179.7086 -0.2058 0.3077 -179.6067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 601 A 580 A 926 601 1981.4829408935 38 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= 580 RedAO= T EigKep= 1.09D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 7.81D-07 NBFU= 577 Berny optimization. local minimum Step number 10 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00364 0.00379 0.00572 0.00628 0.00998 0.01470 0.01708 0.01869 0.02065 0.02126 0.02179 0.02228 0.02244 0.02269 0.02282 0.02288 0.02293 0.02295 0.02543 0.02619 0.02646 0.02827 0.03050 0.04402 0.04717 0.05161 0.05240 0.05385 0.05476 0.05478 0.05614 0.05645 0.05705 0.05760 0.06792 0.08420 0.14673 0.15095 0.15335 0.15789 0.15929 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16014 0.16043 0.16092 0.16173 0.16371 0.18632 0.19248 0.21401 0.22374 0.23039 0.23832 0.24311 0.24812 0.24998 0.25106 0.25724 0.26794 0.28009 0.28734 0.29353 0.29774 0.30138 0.30695 0.31874 0.32678 0.34297 0.34493 0.34529 0.34589 0.34617 0.34651 0.34687 0.34708 0.34813 0.34856 0.35493 0.35557 0.35777 0.35880 0.35900 0.36202 0.36255 0.41228 0.43018 0.43759 0.43950 0.45596 0.47116 0.47743 0.48176 0.49035 0.50290 0.52477 0.54205 0.55276 0.60379 0.62628 0.64733 -2.04236608e-07 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 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 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 3.33259 3.32885 2.72127 1.83513 2.58602 2.69990 2.54764 2.49475 2.50242 2.57600 2.95365 2.90602 2.91027 2.90797 2.86414 2.06236 2.06687 2.06844 2.06640 2.06693 2.06851 2.06503 2.06722 2.06518 2.06212 2.52658 2.78362 2.04984 2.64794 2.65246 2.03666 2.62822 2.62394 2.04621 2.03845 2.62494 2.04338 2.62930 2.04474 1.88612 2.12479 1.90730 2.24882 1.79303 1.79930 1.90047 1.86807 1.97645 1.90549 1.91504 1.89686 1.96318 1.93161 1.83515 2.01265 1.85961 1.84715 1.91720 1.94129 1.94984 1.88511 1.88292 1.88528 1.92145 1.93871 1.94205 1.88557 1.88521 1.88901 1.90477 1.94641 1.96494 1.87850 1.87224 1.89360 2.03032 2.10558 2.14602 2.21464 2.03510 2.03321 2.11876 2.12092 2.04316 1.92411 2.14203 2.21700 2.09083 2.05338 2.13870 2.12704 2.07689 2.07919 2.00098 2.12556 2.15663 2.06113 2.10728 2.11476 2.07253 2.10383 2.10681 2.07399 2.08539 2.12380 1.44445 -0.83497 -2.82195 3.08232 0.00716 -0.89190 2.30205 2.16916 -0.92008 -0.01023 3.12235 -3.07928 0.05331 -0.00196 3.13593 0.00841 -3.12369 -0.00395 3.14142 -3.10221 -0.86467 1.17899 1.12324 -2.92241 -0.87875 -0.96674 1.27080 -2.96873 -3.00832 -0.92219 1.18602 -0.97436 1.11177 -3.06321 1.10274 -3.09432 -0.98611 3.12088 1.03306 -1.07279 1.06642 -1.02140 -3.12725 -1.02195 -3.10977 1.06756 3.02606 0.95297 -1.18035 -1.12978 3.08032 0.94700 0.95263 -1.12046 3.02941 1.10399 -2.09129 -1.14916 1.93875 3.08336 -0.11192 -0.08991 3.02728 3.10761 -0.05839 2.31839 -0.85264 -0.79882 2.31333 -0.04931 3.11839 3.12047 0.00497 -3.11801 0.01059 -0.00463 3.12397 -3.11783 0.01801 -0.00180 3.13404 0.00118 3.13686 -3.12740 0.00827 3.14070 -0.00193 0.00488 -3.13775 -3.14040 0.00223 0.00712 -3.13343 0.00003 0.00002 0.00001 0.00003 -0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 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-0.00030 0.00007 -0.00002 -0.00032 0.00005 -0.00004 -0.00033 0.00004 -0.00005 -0.00028 -0.00027 -0.00028 -0.00035 -0.00035 -0.00035 -0.00023 -0.00022 -0.00023 0.00008 0.00010 0.00004 0.00020 0.00022 0.00016 0.00008 0.00009 0.00003 -0.00054 -0.00054 -0.00051 -0.00065 -0.00066 -0.00062 -0.00050 -0.00051 -0.00047 0.00045 0.00028 0.00013 -0.00003 0.00023 0.00007 -0.00022 -0.00034 -0.00005 -0.00016 0.00043 0.00035 0.00054 0.00046 0.00005 -0.00007 0.00013 0.00001 0.00005 0.00007 -0.00003 -0.00000 -0.00010 -0.00010 0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00004 -0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00004 0.00006 0.00002 -0.00002 0.00003 -0.00000 -0.00005 0.00006 0.00005 0.00001 0.00007 0.00003 0.00006 0.00002 0.00003 0.00005 -0.00003 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00010 -0.00011 -0.00012 -0.00004 -0.00017 -0.00006 0.00006 0.00009 0.00005 0.00003 0.00009 0.00011 -0.00010 0.00008 -0.00015 -0.00008 0.00001 -0.00002 -0.00007 0.00003 0.00004 0.00001 -0.00013 0.00002 -0.00001 0.00003 0.00006 0.00005 -0.00001 -0.00004 -0.00009 0.00004 0.00007 0.00004 -0.00003 -0.00005 0.00007 0.00008 -0.00005 -0.00003 0.00004 -0.00001 -0.00003 -0.00004 -0.00001 0.00005 0.00001 -0.00002 0.00002 0.00002 -0.00005 0.00003 0.00009 -0.00007 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00028 -0.00018 -0.00007 -0.00011 0.00031 0.00043 0.00036 0.00049 -0.00029 -0.00007 -0.00033 -0.00012 0.00048 -0.00018 0.00054 0.00031 -0.00065 0.00002 -0.00049 -0.00018 -0.00032 -0.00048 -0.00016 -0.00031 -0.00051 -0.00020 -0.00035 -0.00056 -0.00053 -0.00058 -0.00067 -0.00064 -0.00069 -0.00055 -0.00052 -0.00056 -0.00048 -0.00044 -0.00051 -0.00030 -0.00026 -0.00032 -0.00043 -0.00039 -0.00046 -0.00039 -0.00041 -0.00037 -0.00054 -0.00056 -0.00051 -0.00038 -0.00039 -0.00035 0.00046 0.00032 0.00016 0.00002 0.00034 0.00021 -0.00025 -0.00031 -0.00011 -0.00018 0.00036 0.00031 0.00042 0.00037 0.00004 -0.00007 0.00009 -0.00002 0.00006 0.00008 0.00001 0.00003 -0.00009 -0.00008 0.00003 0.00003 -0.00000 -0.00002 -0.00003 -0.00004 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 3.33265 3.32887 2.72125 1.83516 2.58602 2.69985 2.54770 2.49480 2.50242 2.57606 2.95368 2.90608 2.91028 2.90800 2.86419 2.06233 2.06684 2.06844 2.06641 2.06693 2.06850 2.06501 2.06721 2.06516 2.06212 2.52658 2.78362 2.04984 2.64798 2.65247 2.03666 2.62819 2.62394 2.04622 2.03843 2.62494 2.04338 2.62932 2.04473 1.88613 2.12480 1.90740 2.24871 1.79291 1.79926 1.90030 1.86802 1.97650 1.90558 1.91509 1.89689 1.96327 1.93172 1.83505 2.01273 1.85946 1.84708 1.91720 1.94127 1.94977 1.88514 1.88297 1.88529 1.92131 1.93872 1.94204 1.88560 1.88527 1.88906 1.90476 1.94637 1.96484 1.87854 1.87231 1.89364 2.03029 2.10554 2.14609 2.21472 2.03505 2.03318 2.11879 2.12091 2.04313 1.92408 2.14202 2.21705 2.09084 2.05335 2.13871 2.12705 2.07684 2.07922 2.00108 2.12549 2.15661 2.06113 2.10728 2.11475 2.07253 2.10385 2.10680 2.07399 2.08539 2.12380 1.44445 -0.83525 -2.82213 3.08225 0.00705 -0.89159 2.30248 2.16952 -0.91960 -0.01052 3.12228 -3.07961 0.05319 -0.00148 3.13575 0.00895 -3.12338 -0.00460 3.14145 -3.10270 -0.86485 1.17866 1.12276 -2.92257 -0.87906 -0.96725 1.27060 -2.96907 -3.00887 -0.92272 1.18545 -0.97503 1.11113 -3.06390 1.10219 -3.09483 -0.98667 3.12039 1.03261 -1.07330 1.06612 -1.02166 -3.12757 -1.02239 -3.11016 1.06711 3.02567 0.95256 -1.18071 -1.13032 3.07976 0.94649 0.95225 -1.12085 3.02906 1.10444 -2.09097 -1.14901 1.93877 3.08370 -0.11171 -0.09016 3.02697 3.10750 -0.05856 2.31875 -0.85234 -0.79840 2.31370 -0.04926 3.11831 3.12056 0.00495 -3.11795 0.01068 -0.00463 3.12400 -3.11791 0.01793 -0.00178 3.13407 0.00118 3.13684 -3.12743 0.00823 3.14070 -0.00195 0.00488 -3.13777 -3.14041 0.00224 0.00712 -3.13341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000012 0.001425 0.000384 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.011932e-07 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 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7635 1.7616 1.44 0.9711 1.3685 1.4287 1.3482 1.3202 1.3242 1.3632 1.563 1.5378 1.54 1.5388 1.5156 1.0914 1.0937 1.0946 1.0935 1.0938 1.0946 1.0928 1.0939 1.0928 1.0912 1.337 1.473 1.0847 1.4012 1.4036 1.0778 1.3908 1.3885 1.0828 1.0787 1.3891 1.0813 1.3914 1.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.0665 121.7417 109.2801 128.8478 102.7329 103.0924 108.8891 107.0327 113.242 109.1766 109.7234 108.6819 112.4816 110.6731 105.1465 115.3163 106.5477 105.8341 109.8473 111.2279 111.7176 108.0091 107.8834 108.0188 110.0907 111.0796 111.2713 108.0353 108.0148 108.2325 109.1352 111.521 112.5827 107.6303 107.2715 108.4953 116.329 120.6409 122.9579 126.8894 116.6024 116.4946 121.3958 121.5196 117.0644 110.2436 122.7292 127.0249 119.7959 117.6498 122.5382 121.8701 118.9971 119.1286 114.648 121.7856 123.566 118.0943 120.7381 121.1667 118.7473 120.5404 120.7114 118.831 119.484 121.685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 82.7607 -47.8405 -161.6857 176.6041 0.4101 -51.1019 131.8977 124.2836 -52.7168 -0.5864 178.8976 -176.4298 3.0542 -0.1122 179.6755 0.4818 -178.9744 -0.2264 179.9902 -177.7434 -49.5419 67.551 64.3568 -167.4417 -50.3488 -55.3899 72.8116 -170.0955 -172.3639 -52.8375 67.9541 -55.8269 63.6996 -175.5089 63.1824 -177.2912 -56.4997 178.8131 59.1899 -61.4664 61.1013 -58.5219 -179.1782 -58.5536 -178.1767 61.167 173.3804 54.6013 -67.6289 -64.7316 176.4892 54.259 54.5816 -64.1975 173.5723 63.2538 -119.822 -65.8422 111.082 176.6634 -6.4124 -5.1512 173.4505 178.053 -3.3453 132.8338 -48.8528 -45.7692 132.5442 -2.825 178.6704 178.7895 0.2849 -178.6489 0.6069 -0.2655 178.9902 -178.6383 1.0322 -0.1032 179.5672 0.0678 179.7287 -179.1871 0.4739 179.9486 -0.1108 0.2796 -179.7798 -179.9318 0.128 0.4078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0496465044 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 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4.109425 3.218051 3.897157 2.367654 3.109160 4.179659 0.000000 4.099510 5.853173 4.939784 2.133127 3.241860 2.152652 4.188912 4.026739 3.804529 5.721749 4.117567 2.835042 3.079969 2.947125 1.077755 3.438687 3.323424 3.161523 4.161371 4.059698 4.411293 4.709829 4.498711 4.305286 2.799454 6.178582 6.132627 6.269892 4.794955 4.764154 3.228339 3.994826 4.626325 0.000000 4.890952 4.866026 4.531012 2.761451 3.169266 3.781972 5.528052 4.306107 5.798453 6.783483 5.839247 2.970868 2.716231 2.148530 3.208523 3.376656 1.082808 3.700086 3.871726 2.136402 3.372137 4.690697 6.832443 5.890647 5.240986 7.669988 6.943785 6.943406 6.876548 5.948014 5.323592 3.605171 4.246012 3.592635 0.000000 7.862023 8.233630 4.722633 3.141066 2.099206 2.155878 5.378519 5.028579 6.144648 6.581760 4.463184 4.462458 5.459036 5.670440 3.145726 6.812103 5.155279 1.078702 7.424818 5.912272 7.005858 6.057992 6.759301 6.923974 5.648045 7.105275 7.365330 6.446807 5.241480 4.131571 3.762285 6.438703 3.790936 4.173982 4.449100 0.000000 2.833498 2.865568 8.118794 6.032320 7.203201 6.607706 7.743290 7.079305 6.934861 8.980410 8.418034 5.771392 4.660392 3.424828 5.644257 2.154262 3.870300 7.437831 1.081311 3.410047 2.157169 7.031770 7.703406 6.605381 6.159686 9.590783 8.810705 9.665598 9.112976 9.094885 7.817858 4.892089 8.176489 4.888173 4.953035 8.387208 0.000000 5.620163 2.874964 6.991127 4.837180 5.264163 5.004051 7.752265 6.659178 7.742736 9.094907 7.981376 5.213913 4.659912 3.419156 4.687360 3.857173 2.150743 5.310735 3.407300 1.082027 2.155095 6.987592 8.715487 7.791210 6.987150 9.917451 9.225192 9.345464 8.947623 8.183021 7.284271 5.446303 6.661040 4.744961 2.465487 5.892935 4.303410 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 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0.4566787 0.1548472 0.1298220 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= 596 596 596 596 596 MxSgAt= 38 MxSgA2= 38. 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= 580 RedAO= T EigKep= 1.21D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.36D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 -1.44458961e-01 -7.69582175e-01 -1.88200892e-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 17 17 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 0.004368905 0.013998600 0.005923546 -0.015464011 -0.003625679 0.002612890 0.008695683 -0.007454213 -0.010200494 -0.003614641 0.010610015 -0.000235537 0.011556998 -0.007676755 -0.013306148 -0.005006133 -0.009677314 0.012247331 0.002007310 0.000619094 0.001752556 -0.007229947 0.011478127 0.004459264 -0.003177086 0.004111455 0.003811981 0.004505939 0.002334684 -0.001997210 0.001344892 -0.004455650 0.004189616 0.000765054 0.004129646 -0.003958601 -0.001369215 0.002307750 -0.003202836 0.003375811 0.001200055 -0.001696739 -0.008341612 0.012680618 0.007916142 -0.003050930 -0.006213128 -0.002454419 0.001495622 -0.004071127 -0.002671911 0.005353023 -0.016258435 0.001217983 -0.003438410 0.003363068 0.002511574 -0.000619582 -0.004712183 -0.002304302 0.008030933 0.001944829 -0.001014811 0.000699798 -0.001406244 0.000077105 0.001658946 0.000210420 0.000856573 -0.000078436 0.000480125 -0.001752260 -0.000757789 -0.001791545 -0.000240595 0.000634913 0.000371193 0.001939154 -0.001282373 0.001342551 -0.001162068 0.000133702 -0.001778255 -0.001062436 0.001130000 0.001461959 0.000718016 -0.000202744 -0.000680022 -0.001884859 -0.002091479 -0.000133685 -0.000898528 -0.000167910 0.000837101 0.000244271 -0.000732946 -0.003001155 0.000730366 0.000484074 0.000650422 -0.001323875 0.001235208 -0.000258607 0.000040643 0.000241845 -0.000487422 -0.000048451 -0.000300167 0.000266954 0.000271782 -0.000793246 -0.000717247 -0.000104713 0.016258435 0.004908947 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1742.01668366659 -1742.01669950119 -0.000015834602 -1742.01669949997 0.000000001221 -1742.01669966544 -0.000000165467 -1742.01669966973 -0.000000004290 -1742.01669967116 -0.000000001437 -1742.01669967151 -0.000000000348 -1742.01669967163 -0.000000000119 -1742.01669967144 0.000000000192 -1742.01669967157 -0.000000000129 -1742.01669967 10 1.736279679601e+03 -8.023970726718e+03 2.582090801704e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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) PT119844.100S Tue Jul 6 18:30:16 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.401701 0.374043 -0.269594 0.293055 -0.173959 -0.197423 0.716784 -0.172761 -0.645424 -0.577402 -0.648341 -0.642876 -0.728061 0.703579 -0.148424 -0.208492 -0.476458 -0.069467 -0.560572 -0.527300 0.475580 0.185538 0.160170 0.161102 0.159383 0.155777 0.151253 0.156457 0.163576 0.170435 0.158544 0.204282 0.287308 0.217865 0.184804 0.180081 0.200107 0.185131 -0.00000 -101.56602 -101.56477 -19.12793 -14.41753 -14.35685 -14.32330 -10.25502 -10.25255 -10.25160 -10.23694 -10.23407 -10.23346 -10.21302 -10.20229 -10.19956 -10.19705 -10.19510 -10.18375 -10.15073 -10.14942 -10.14885 -9.48072 -9.47933 -7.24522 -7.24385 -7.23567 -7.23518 -7.23425 -7.23383 -1.09929 -1.02937 -0.92802 -0.91853 -0.88504 -0.87016 -0.83971 -0.81928 -0.79845 -0.76295 -0.74954 -0.68637 -0.68177 -0.68029 -0.66447 -0.64137 -0.63240 -0.61028 -0.59074 -0.55443 -0.54110 -0.52637 -0.50750 -0.49658 -0.49100 -0.47020 -0.46905 -0.46014 -0.45249 -0.44681 -0.44224 -0.43210 -0.42918 -0.41841 -0.41322 -0.39190 -0.38611 -0.38371 -0.37420 -0.37359 -0.37260 -0.36344 -0.35998 -0.34976 -0.33763 -0.33140 -0.32844 -0.32583 -0.32444 -0.31386 -0.30498 -0.29620 -0.28872 -0.28048 -0.26804 -0.24493 -0.05950 -0.03713 -0.02333 -0.01112 0.00135 0.00698 0.01072 0.01658 0.02109 0.02399 0.02819 0.03234 0.03555 0.04163 0.04270 0.04545 0.05087 0.05680 0.06042 0.06168 0.06689 0.06989 0.07406 0.07914 0.08072 0.08410 0.08947 0.09437 0.09627 0.10154 0.10450 0.10754 0.11123 0.11233 0.11556 0.11702 0.12278 0.12487 0.12911 0.13468 0.13735 0.13868 0.14153 0.14753 0.14919 0.15039 0.15574 0.15969 0.16208 0.16437 0.16802 0.17368 0.17766 0.17881 0.18044 0.18383 0.18810 0.19269 0.19487 0.19668 0.19775 0.20039 0.20361 0.20755 0.20938 0.21474 0.21634 0.21873 0.22038 0.22211 0.22303 0.22802 0.23083 0.23544 0.23774 0.23999 0.24427 0.24518 0.24886 0.25161 0.25548 0.25844 0.26323 0.26425 0.26598 0.27055 0.27255 0.27453 0.27807 0.27958 0.28513 0.28752 0.29062 0.29156 0.29678 0.30136 0.30639 0.30747 0.30987 0.31417 0.31546 0.32024 0.32372 0.32819 0.33471 0.34205 0.34662 0.34861 0.35687 0.36103 0.36767 0.37052 0.37635 0.38692 0.39661 0.40219 0.41202 0.41573 0.42541 0.42771 0.43717 0.43886 0.44502 0.44971 0.45689 0.46066 0.46688 0.47202 0.48464 0.49045 0.49686 0.50535 0.51060 0.51739 0.52107 0.53598 0.54425 0.54767 0.55545 0.55644 0.56470 0.57337 0.57896 0.58899 0.59651 0.59737 0.60295 0.61153 0.61219 0.61803 0.62165 0.63587 0.63721 0.64150 0.64489 0.64824 0.65221 0.66658 0.66746 0.67276 0.68264 0.68424 0.69140 0.69248 0.69861 0.70180 0.70778 0.71581 0.72028 0.72566 0.73305 0.73499 0.74218 0.74378 0.74605 0.75836 0.76146 0.76971 0.77606 0.78362 0.78627 0.79203 0.79779 0.81081 0.81869 0.83286 0.83754 0.84156 0.85480 0.85596 0.85801 0.86232 0.86540 0.87491 0.88218 0.88637 0.89160 0.89756 0.90927 0.91341 0.91740 0.91988 0.93663 0.94029 0.94382 0.95508 0.95974 0.96413 0.97216 0.97703 0.98380 0.99701 1.00052 1.01130 1.02190 1.02914 1.03364 1.04593 1.05166 1.07379 1.07898 1.08244 1.09329 1.10869 1.11636 1.12474 1.13199 1.14908 1.15582 1.17807 1.17894 1.18980 1.19497 1.20661 1.22612 1.23276 1.24326 1.24751 1.25841 1.26870 1.27356 1.28534 1.30271 1.31314 1.32523 1.33775 1.34492 1.35834 1.36641 1.40257 1.42782 1.43192 1.44390 1.46571 1.47322 1.47748 1.50026 1.50842 1.51502 1.52045 1.52811 1.54141 1.54256 1.55121 1.55674 1.56661 1.56849 1.57412 1.57756 1.59043 1.60147 1.60687 1.61716 1.61971 1.64135 1.64719 1.66463 1.66746 1.67658 1.68020 1.69435 1.70101 1.70828 1.71075 1.72516 1.73824 1.74367 1.75116 1.76223 1.77687 1.78040 1.78862 1.80228 1.80626 1.81864 1.83609 1.83886 1.84765 1.85283 1.85799 1.86699 1.87528 1.87828 1.89051 1.90423 1.91470 1.92311 1.92891 1.94651 1.96622 1.96723 1.98085 1.99829 2.00893 2.02149 2.02463 2.03730 2.04062 2.05346 2.06700 2.07104 2.08655 2.11928 2.12372 2.13689 2.14416 2.16436 2.17811 2.18816 2.22166 2.23768 2.24760 2.25045 2.25862 2.26944 2.27607 2.28698 2.31130 2.31419 2.32359 2.33750 2.34765 2.37326 2.37826 2.40286 2.40640 2.41193 2.43271 2.45683 2.45910 2.46679 2.47018 2.48177 2.49924 2.51658 2.52793 2.53685 2.54208 2.54944 2.55863 2.55884 2.56343 2.56987 2.58616 2.59298 2.60815 2.61114 2.61645 2.63783 2.64350 2.65432 2.67215 2.67987 2.68830 2.70238 2.72456 2.73922 2.74468 2.74734 2.75435 2.76114 2.78369 2.79098 2.79960 2.80148 2.81217 2.81401 2.83037 2.84065 2.84418 2.84782 2.86477 2.88561 2.89320 2.90102 2.91621 2.93026 2.94059 2.95482 2.97029 2.98388 3.01396 3.03009 3.05457 3.06504 3.09246 3.10246 3.12233 3.12975 3.13692 3.14208 3.16486 3.17445 3.18723 3.23111 3.23393 3.26175 3.27694 3.30641 3.31284 3.33288 3.34942 3.45737 3.46890 3.54357 3.55353 3.56808 3.61791 3.65236 3.69390 3.70670 3.74023 3.78930 3.79311 3.80762 3.81879 3.83094 3.83979 3.84288 3.85689 3.87152 3.88753 3.94712 3.96174 4.03712 4.04692 4.07549 4.14042 4.16742 4.20101 4.26971 4.31074 4.31366 4.40810 4.47452 4.66686 4.82084 4.82287 5.15164 5.19213 5.41331 5.43011 5.66540 9.77111 9.80811 23.49651 23.74075 23.80988 23.83142 23.87625 23.93293 23.94594 23.96950 23.98631 24.00096 24.01380 24.01607 24.06837 24.14857 24.23691 25.82996 25.89756 26.10176 26.26551 26.58735 26.71206 35.50891 35.54061 35.69404 49.96153 215.76269 215.80664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.417809 0.385686 -0.289607 0.322362 -0.200990 -0.200636 0.717604 -0.193023 -0.630549 -0.583279 -0.658769 -0.736491 -0.759695 0.774715 -0.142814 -0.136634 -0.462571 -0.068200 -0.619078 -0.564829 0.530748 0.185525 0.161594 0.161354 0.153600 0.156182 0.151820 0.156953 0.163758 0.169653 0.157057 0.208116 0.286303 0.216665 0.190726 0.187133 0.203491 0.188311 -0.00000 -1.43209323e-01 -7.26547456e-01 -2.69497042e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3640 -1.8467 -0.6850 2.0030 -152.1109 -138.3120 -150.5680 -2.3410 -9.7985 5.3087 -5.1140 8.6850 -3.5710 -2.3410 -9.7985 5.3087 14.7950 15.4958 -6.7308 12.2905 -12.4403 -39.6054 -25.8260 -24.3520 28.3430 -11.8464 -8300.9982 -2234.7876 -885.0111 56.3040 -92.4192 61.3220 66.4066 -23.6653 48.3713 -1635.7081 -1539.2092 -580.2044 36.2174 6.2306 -27.2824 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1742.0166997 3.204E-9 1.654E-5 -4.0972121,6.775844,-2.6786319,1.8165264,7.1545712,3.7218496 C01 [X(C15H17Cl2N3O1)] -0.1559137 0.7341352 0.2403024 0.000006734 0.000028636 0.000005172 -0.000019529 -0.000002729 0.000005649 0.000015504 0.000050539 -0.000038199 0.000010162 -0.000009213 -0.000004223 0.000016066 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0.000003757 0.000005378 0.000010163 -0.000004689 -0.000030329 0.000009635 0.000002751 0.000009053 0.000001635 0.000008405 0.000000193 0.000002327 -0.000005800 0.000008103 -0.000003709 0.000001884 -0.000000763 -0.000000154 -0.000003712 0.000004851 0.000003553 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4405,2.9098,.3718;-5.4888,-.6648,.0278;3.4231,-.4855,-1.8348;1.2537,-1.1743,.1107;1.8778,-2.3264,-.284;.812,-2.6367,1.6832;3.6769,.8763,.2434;2.7847,.4788,-.9768;2.8971,1.8611,1.1306;4.9241,1.5821,-.3206;4.131,-.331,1.0826;1.3754,.0393,-.6333;.2929,.7606,-.9424;-1.1124,.3999,-.6874;.6332,-1.3853,1.2888;-2.0094,1.3146,-.1199;-1.6205,-.8619,-1.0338;1.5804,-3.1667,.6898;-3.3471,1.0084,.1061;-2.9505,-1.2,-.822;-3.7982,-.2558,-.2512;2.676,1.3765,-1.5879;3.5519,2.2543,1.9134;2.5209,2.7074,.5473;2.0442,1.3795,1.6168;5.5767,1.902,.4968;4.6467,2.4687,-.8995;5.4973,.9155,-.9696;4.8419,.0072,1.8421;4.6355,-1.08,.4671;3.3033,-.8131,1.6053;.468,1.7228,-1.4116;3.2818,-1.3676,-1.4539;.0874,-.6135,1.8064;-.9584,-1.5873,-1.4898;1.9235,-4.1894,.6823;-4.0125,1.7345,.5525;-3.3204,-2.1777,-1.1013; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_Z CONF1 water EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4405,2.9098,.3718;-5.4888,-.6648,.0278;3.4231,-.4855,-1.8348;1.2537,-1.1743,.1107;1.8778,-2.3264,-.284;.812,-2.6367,1.6832;3.6769,.8763,.2434;2.7847,.4788,-.9768;2.8971,1.8611,1.1306;4.9241,1.5821,-.3206;4.131,-.331,1.0826;1.3754,.0393,-.6333;.2929,.7606,-.9424;-1.1124,.3999,-.6874;.6332,-1.3853,1.2888;-2.0094,1.3146,-.1199;-1.6205,-.8619,-1.0338;1.5804,-3.1667,.6898;-3.3471,1.0084,.1061;-2.9505,-1.2,-.822;-3.7982,-.2558,-.2512;2.676,1.3765,-1.5879;3.5519,2.2543,1.9134;2.5209,2.7074,.5473;2.0442,1.3795,1.6168;5.5767,1.902,.4968;4.6467,2.4687,-.8995;5.4973,.9155,-.9696;4.8419,.0072,1.8421;4.6355,-1.08,.4671;3.3033,-.8131,1.6053;.468,1.7228,-1.4116;3.2818,-1.3676,-1.4539;.0874,-.6135,1.8064;-.9584,-1.5873,-1.4898;1.9235,-4.1894,.6823;-4.0125,1.7345,.5525;-3.3204,-2.1777,-1.1013; Optimization diniconazole_Z CONF1 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 35 35 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 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 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 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/diniconazole_Z/water/CONF1/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 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7635 1.7616 1.44 0.9711 1.3685 1.4287 1.3482 1.3202 1.3242 1.3632 1.563 1.5378 1.54 1.5388 1.5156 1.0914 1.0937 1.0946 1.0935 1.0938 1.0946 1.0928 1.0939 1.0928 1.0912 1.337 1.473 1.0847 1.4012 1.4036 1.0778 1.3908 1.3885 1.0828 1.0787 1.3891 1.0813 1.3914 1.082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.0665 121.7417 109.2801 128.8478 102.7329 103.0924 108.8891 107.0327 113.242 109.1766 109.7234 108.6819 112.4816 110.6731 105.1465 115.3163 106.5477 105.8341 109.8473 111.2279 111.7176 108.0091 107.8834 108.0188 110.0907 111.0796 111.2713 108.0353 108.0148 108.2325 109.1352 111.521 112.5827 107.6303 107.2715 108.4953 116.329 120.6409 122.9579 126.8894 116.6024 116.4946 121.3958 121.5196 117.0644 110.2436 122.7292 127.0249 119.7959 117.6498 122.5382 121.8701 118.9971 119.1286 114.648 121.7856 123.566 118.0943 120.7381 121.1667 118.7473 120.5404 120.7114 118.831 119.484 121.685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 82.7607 -47.8405 -161.6857 176.6041 0.4101 -51.1019 131.8977 124.2836 -52.7168 -0.5864 178.8976 -176.4298 3.0542 -0.1122 179.6755 0.4818 -178.9744 -0.2264 179.9902 -177.7434 -49.5419 67.551 64.3568 -167.4417 -50.3488 -55.3899 72.8116 -170.0955 -172.3639 -52.8375 67.9541 -55.8269 63.6996 -175.5089 63.1824 -177.2912 -56.4997 178.8131 59.1899 -61.4664 61.1013 -58.5219 -179.1782 -58.5536 -178.1767 61.167 173.3804 54.6013 -67.6289 -64.7316 176.4892 54.259 54.5816 -64.1975 173.5723 63.2538 -119.822 -65.8422 111.082 176.6634 -6.4124 -5.1512 173.4505 178.053 -3.3453 132.8338 -48.8528 -45.7692 132.5442 -2.825 178.6704 178.7895 0.2849 -178.6489 0.6069 -0.2655 178.9902 -178.6383 1.0322 -0.1032 179.5672 0.0678 179.7287 -179.1871 0.4739 179.9486 -0.1108 0.2796 -179.7798 -179.9318 0.128 0.4078 -179.5324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00207 0.00380 0.00394 0.00469 0.00589 0.00612 0.00841 0.01127 0.01649 0.01726 0.01750 0.01825 0.02172 0.02273 0.02344 0.02487 0.02642 0.02739 0.02811 0.02940 0.03041 0.03706 0.03873 0.04421 0.04465 0.04506 0.04517 0.04604 0.04661 0.04692 0.04845 0.05168 0.05809 0.05995 0.07078 0.07225 0.07815 0.11090 0.11373 0.11792 0.11854 0.11862 0.11950 0.12317 0.12414 0.12523 0.13266 0.13849 0.14129 0.14340 0.14533 0.15146 0.15321 0.15385 0.16480 0.17196 0.17398 0.17620 0.18490 0.18560 0.18979 0.19566 0.19671 0.22456 0.22896 0.23532 0.24444 0.24891 0.25391 0.25496 0.26010 0.27154 0.27464 0.29354 0.31661 0.32369 0.32677 0.32959 0.33030 0.33120 0.33134 0.33328 0.33446 0.33669 0.33927 0.34012 0.34123 0.35319 0.35561 0.35779 0.36319 0.36464 0.36563 0.37317 0.37637 0.40021 0.40698 0.42046 0.43370 0.43735 0.45749 0.46360 0.46974 0.49230 0.50392 0.50788 0.56716 0.63666 Angle between quadratic step and forces= 74.84 degrees. 1 2 0.00061856 0.00000023 0.00000020 0.00000001 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 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 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 3.33259 3.32885 2.72127 1.83513 2.58602 2.69990 2.54764 2.49475 2.50242 2.57600 2.95365 2.90602 2.91027 2.90797 2.86414 2.06236 2.06687 2.06844 2.06640 2.06693 2.06851 2.06503 2.06722 2.06518 2.06212 2.52658 2.78362 2.04984 2.64794 2.65246 2.03666 2.62822 2.62394 2.04621 2.03845 2.62494 2.04338 2.62930 2.04474 1.88612 2.12479 1.90730 2.24882 1.79303 1.79930 1.90047 1.86807 1.97645 1.90549 1.91504 1.89686 1.96318 1.93161 1.83515 2.01265 1.85961 1.84715 1.91720 1.94129 1.94984 1.88511 1.88292 1.88528 1.92145 1.93871 1.94205 1.88557 1.88521 1.88901 1.90477 1.94641 1.96494 1.87850 1.87224 1.89360 2.03032 2.10558 2.14602 2.21464 2.03510 2.03321 2.11876 2.12092 2.04316 1.92411 2.14203 2.21700 2.09083 2.05338 2.13870 2.12704 2.07689 2.07919 2.00098 2.12556 2.15663 2.06113 2.10728 2.11476 2.07253 2.10383 2.10681 2.07399 2.08539 2.12380 1.44445 -0.83497 -2.82195 3.08232 0.00716 -0.89190 2.30205 2.16916 -0.92008 -0.01023 3.12235 -3.07928 0.05331 -0.00196 3.13593 0.00841 -3.12369 -0.00395 3.14142 -3.10221 -0.86467 1.17899 1.12324 -2.92241 -0.87875 -0.96674 1.27080 -2.96873 -3.00832 -0.92219 1.18602 -0.97436 1.11177 -3.06321 1.10274 -3.09432 -0.98611 3.12088 1.03306 -1.07279 1.06642 -1.02140 -3.12725 -1.02195 -3.10977 1.06756 3.02606 0.95297 -1.18035 -1.12978 3.08032 0.94700 0.95263 -1.12046 3.02941 1.10399 -2.09129 -1.14916 1.93875 3.08336 -0.11192 -0.08991 3.02728 3.10761 -0.05839 2.31839 -0.85264 -0.79882 2.31333 -0.04931 3.11839 3.12047 0.00497 -3.11801 0.01059 -0.00463 3.12397 -3.11783 0.01801 -0.00180 3.13404 0.00118 3.13686 -3.12740 0.00827 3.14070 -0.00193 0.00488 -3.13775 -3.14040 0.00223 0.00712 -3.13343 0.00003 0.00002 0.00001 0.00003 -0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00003 0.00000 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-0.04931 3.11829 3.12057 0.00498 -3.11792 0.01070 -0.00465 3.12397 -3.11791 0.01793 -0.00179 3.13404 0.00118 3.13683 -3.12742 0.00823 3.14068 -0.00197 0.00487 -3.13777 -3.14039 0.00226 0.00716 -3.13338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000012 0.002040 0.000619 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.135336e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1963.6253186609 38 38 38 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 -0.0495424072 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.411474 0.000000 6.328640 9.106148 0.000000 4.899657 6.762198 2.994237 0.000000 6.233703 7.558067 2.860340 1.368464 0.000000 6.128419 6.806485 4.880717 2.192376 2.258772 0.000000 5.508151 9.296827 2.497602 3.177171 3.711110 4.756274 0.000000 5.057723 8.412299 1.440035 2.501851 3.028474 4.546819 1.563002 0.000000 4.526662 8.827154 3.817900 3.599172 4.535940 4.988307 1.537798 2.522708 0.000000 6.538408 10.658215 2.969999 4.610354 4.955560 6.222788 1.540047 2.494972 2.508473 0.000000 6.484594 9.683145 3.005965 3.151854 3.305410 4.085668 1.538833 2.590221 2.515963 2.501591 0.000000 4.144781 6.931786 2.431441 1.428727 2.443592 3.583984 2.601176 1.515636 2.957272 3.882151 3.267195 0.000000 3.057901 6.033283 3.485285 2.403322 3.531997 4.324919 3.587633 2.507901 3.505706 4.744422 4.474703 1.337006 0.000000 2.743965 4.560493 4.761327 2.951809 4.066479 4.306252 4.902086 3.908542 4.638515 6.162050 5.582072 2.514320 1.473028 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10.142331 2.668728 3.401866 3.118140 4.303703 2.190013 2.817872 3.480257 2.791138 1.092844 3.618329 4.922709 6.046580 4.097234 7.087565 6.437217 3.706473 8.259178 7.695679 8.504305 3.754582 3.792544 4.338551 3.753144 3.127101 3.802752 2.605544 1.764979 0.000000 6.155101 8.933658 3.457714 2.562200 2.809165 3.088382 2.201924 2.933455 2.746193 3.474656 1.091225 3.074852 4.246132 5.121091 2.748978 5.977265 5.586601 3.057112 7.056386 6.719407 7.361247 3.922280 3.092847 3.758436 2.528457 3.710652 4.341575 3.798979 1.759625 1.772482 0.000000 2.869149 6.576901 3.713225 3.365673 4.433383 5.357370 3.708457 2.665224 3.518832 4.589854 4.884295 2.064724 1.084727 2.184508 4.120662 2.823577 3.344412 5.436961 4.167602 4.536092 4.843777 2.241971 4.566036 3.003527 3.431196 5.456435 4.275501 5.112828 5.714946 5.362218 4.855016 0.000000 6.627939 8.922546 0.971108 2.568780 2.063784 4.189519 2.841194 1.970816 4.153542 3.561235 2.868697 2.507424 3.704648 4.797892 3.812894 6.080300 4.946138 3.275219 7.212560 6.266429 7.266962 2.813325 4.952776 4.603272 4.302037 4.445462 4.109425 3.218051 3.897157 2.367654 3.109160 4.179659 0.000000 4.099510 5.853173 4.939784 2.133127 3.241860 2.152652 4.188912 4.026739 3.804529 5.721749 4.117567 2.835042 3.079969 2.947125 1.077755 3.438687 3.323424 3.161523 4.161371 4.059698 4.411293 4.709829 4.498711 4.305286 2.799454 6.178582 6.132627 6.269892 4.794955 4.764154 3.228339 3.994826 4.626325 0.000000 4.890952 4.866026 4.531012 2.761451 3.169266 3.781972 5.528052 4.306107 5.798453 6.783483 5.839247 2.970868 2.716231 2.148530 3.208523 3.376656 1.082808 3.700086 3.871726 2.136402 3.372137 4.690697 6.832443 5.890647 5.240986 7.669988 6.943785 6.943406 6.876548 5.948014 5.323592 3.605171 4.246012 3.592635 0.000000 7.862023 8.233630 4.722633 3.141066 2.099206 2.155878 5.378519 5.028579 6.144648 6.581760 4.463184 4.462458 5.459036 5.670440 3.145726 6.812103 5.155279 1.078702 7.424818 5.912272 7.005858 6.057992 6.759301 6.923974 5.648045 7.105275 7.365330 6.446807 5.241480 4.131571 3.762285 6.438703 3.790936 4.173982 4.449100 0.000000 2.833498 2.865568 8.118794 6.032320 7.203201 6.607706 7.743290 7.079305 6.934861 8.980410 8.418034 5.771392 4.660392 3.424828 5.644257 2.154262 3.870300 7.437831 1.081311 3.410047 2.157169 7.031770 7.703406 6.605381 6.159686 9.590783 8.810705 9.665598 9.112976 9.094885 7.817858 4.892089 8.176489 4.888173 4.953035 8.387208 0.000000 5.620163 2.874964 6.991127 4.837180 5.264163 5.004051 7.752265 6.659178 7.742736 9.094907 7.981376 5.213913 4.659912 3.419156 4.687360 3.857173 2.150743 5.310735 3.407300 1.082027 2.155095 6.987592 8.715487 7.791210 6.987150 9.917451 9.225192 9.345464 8.947623 8.183021 7.284271 5.446303 6.661040 4.744961 2.465487 5.892935 4.303410 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5101,-2.8948,-.5169;-5.6047,.6205,-.1159;3.2747,.4707,1.8979;1.1319,1.2061,-.0599;1.7356,2.3499,.3875;.7008,2.72,-1.5859;3.5805,-.8117,-.2235;2.6626,-.4687,.9942;2.8277,-1.7719,-1.1595;4.8257,-1.5239,.3368;4.0352,.4303,-1.01;1.2546,-.0324,.6418;.1752,-.7762,.9051;-1.2294,-.4217,.6383;.5296,1.4532,-1.2404;-2.1058,-1.3249,.0221;-1.758,.821,1.021;1.4456,3.2218,-.5604;-3.4428,-1.0253,-.2166;-3.0879,1.152,.7979;-3.9146,.2201,.1782;2.5537,-1.3892,1.5703;3.5006,-2.1292,-1.9443;2.4512,-2.643,-.6142;1.9779,-1.2823,-1.6431;5.4962,-1.8067,-.4799;4.5485,-2.434,.8782;5.3798,-.8752,1.0197;4.7631,.1278,-1.7685;4.5203,1.1618,-.3589;3.2112,.9221,-1.5297;.3532,-1.7529,1.3422;3.1299,1.3644,1.5468;.0019,.6948,-1.7953;-1.1125,1.5364,1.5148;1.7767,4.2472,-.5098;-4.0919,-1.7419,-.7008;-3.474,2.1148,1.1058; 0.4566787 0.1548472 0.1298220 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= 580 RedAO= T EigKep= 1.21D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.36D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.01669967140 -1742.01669967 1 1.736279679735e+03 -8.023970728539e+03 2.582090803391e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11745 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.18D-14 1.00D-09 XBig12= 2.89D+02 1.02D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.18D-14 1.00D-09 XBig12= 3.74D+01 8.84D-01. 114 vectors produced by pass 2 Test12= 4.18D-14 1.00D-09 XBig12= 3.39D-01 6.23D-02. 114 vectors produced by pass 3 Test12= 4.18D-14 1.00D-09 XBig12= 1.86D-03 3.79D-03. 114 vectors produced by pass 4 Test12= 4.18D-14 1.00D-09 XBig12= 6.25D-06 2.59D-04. 103 vectors produced by pass 5 Test12= 4.18D-14 1.00D-09 XBig12= 1.40D-08 1.18D-05. 44 vectors produced by pass 6 Test12= 4.18D-14 1.00D-09 XBig12= 2.22D-11 3.76D-07. 3 vectors produced by pass 7 Test12= 4.18D-14 1.00D-09 XBig12= 2.84D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 720 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.914 1.625 343.987 23.912 9.784 257.806 390.441 1.275 367.018 31.197 13.940 277.506 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT121254.900S Tue Jul 6 20:37:02 2021 -101.56602 -101.56477 -19.12793 -14.41753 -14.35685 -14.32330 -10.25502 -10.25255 -10.25160 -10.23694 -10.23407 -10.23346 -10.21302 -10.20229 -10.19956 -10.19705 -10.19510 -10.18375 -10.15073 -10.14942 -10.14885 -9.48072 -9.47933 -7.24522 -7.24385 -7.23567 -7.23518 -7.23425 -7.23383 -1.09929 -1.02937 -0.92802 -0.91853 -0.88504 -0.87016 -0.83971 -0.81928 -0.79845 -0.76295 -0.74954 -0.68637 -0.68177 -0.68029 -0.66447 -0.64137 -0.63240 -0.61028 -0.59074 -0.55443 -0.54110 -0.52637 -0.50750 -0.49658 -0.49100 -0.47020 -0.46905 -0.46014 -0.45249 -0.44681 -0.44224 -0.43210 -0.42918 -0.41841 -0.41322 -0.39190 -0.38611 -0.38371 -0.37420 -0.37359 -0.37260 -0.36344 -0.35998 -0.34976 -0.33763 -0.33140 -0.32844 -0.32583 -0.32444 -0.31386 -0.30498 -0.29620 -0.28872 -0.28048 -0.26804 -0.24493 -0.05950 -0.03713 -0.02333 -0.01112 0.00135 0.00698 0.01072 0.01658 0.02109 0.02399 0.02819 0.03234 0.03555 0.04163 0.04270 0.04545 0.05087 0.05680 0.06042 0.06168 0.06689 0.06989 0.07406 0.07914 0.08072 0.08410 0.08947 0.09437 0.09627 0.10154 0.10450 0.10754 0.11123 0.11233 0.11556 0.11702 0.12278 0.12487 0.12911 0.13468 0.13735 0.13868 0.14153 0.14753 0.14919 0.15039 0.15574 0.15969 0.16208 0.16437 0.16802 0.17368 0.17766 0.17881 0.18044 0.18383 0.18810 0.19269 0.19487 0.19668 0.19775 0.20039 0.20361 0.20755 0.20938 0.21474 0.21634 0.21873 0.22038 0.22211 0.22303 0.22802 0.23083 0.23544 0.23774 0.23999 0.24427 0.24518 0.24886 0.25161 0.25548 0.25844 0.26323 0.26425 0.26598 0.27055 0.27255 0.27453 0.27807 0.27958 0.28513 0.28752 0.29062 0.29156 0.29678 0.30136 0.30639 0.30747 0.30987 0.31417 0.31546 0.32024 0.32372 0.32819 0.33471 0.34205 0.34662 0.34861 0.35687 0.36103 0.36767 0.37052 0.37635 0.38692 0.39661 0.40219 0.41202 0.41573 0.42541 0.42771 0.43717 0.43886 0.44502 0.44971 0.45689 0.46066 0.46688 0.47202 0.48464 0.49045 0.49686 0.50535 0.51060 0.51739 0.52107 0.53598 0.54425 0.54767 0.55545 0.55644 0.56470 0.57337 0.57896 0.58899 0.59651 0.59737 0.60295 0.61153 0.61219 0.61803 0.62165 0.63587 0.63721 0.64150 0.64489 0.64824 0.65221 0.66658 0.66746 0.67276 0.68264 0.68424 0.69140 0.69248 0.69861 0.70180 0.70778 0.71581 0.72028 0.72566 0.73305 0.73499 0.74218 0.74378 0.74605 0.75836 0.76146 0.76971 0.77606 0.78362 0.78627 0.79203 0.79779 0.81081 0.81869 0.83286 0.83754 0.84156 0.85480 0.85596 0.85801 0.86232 0.86540 0.87491 0.88218 0.88637 0.89160 0.89756 0.90927 0.91341 0.91740 0.91988 0.93663 0.94029 0.94382 0.95508 0.95974 0.96413 0.97216 0.97703 0.98380 0.99701 1.00052 1.01130 1.02190 1.02914 1.03364 1.04593 1.05166 1.07379 1.07898 1.08244 1.09329 1.10869 1.11636 1.12474 1.13199 1.14908 1.15582 1.17807 1.17894 1.18980 1.19497 1.20661 1.22612 1.23276 1.24326 1.24751 1.25841 1.26870 1.27356 1.28534 1.30271 1.31314 1.32523 1.33775 1.34492 1.35834 1.36641 1.40257 1.42782 1.43192 1.44390 1.46571 1.47322 1.47748 1.50026 1.50842 1.51502 1.52045 1.52811 1.54141 1.54256 1.55121 1.55674 1.56661 1.56849 1.57412 1.57756 1.59043 1.60147 1.60687 1.61716 1.61971 1.64135 1.64719 1.66463 1.66746 1.67658 1.68020 1.69435 1.70101 1.70828 1.71075 1.72516 1.73824 1.74367 1.75116 1.76223 1.77687 1.78040 1.78862 1.80228 1.80626 1.81864 1.83609 1.83886 1.84765 1.85283 1.85799 1.86699 1.87528 1.87828 1.89051 1.90423 1.91470 1.92311 1.92891 1.94651 1.96622 1.96723 1.98085 1.99829 2.00893 2.02149 2.02463 2.03730 2.04062 2.05346 2.06700 2.07104 2.08655 2.11928 2.12372 2.13689 2.14416 2.16436 2.17811 2.18816 2.22166 2.23768 2.24760 2.25045 2.25862 2.26944 2.27607 2.28698 2.31130 2.31419 2.32359 2.33750 2.34765 2.37326 2.37826 2.40286 2.40640 2.41193 2.43271 2.45683 2.45910 2.46679 2.47018 2.48177 2.49924 2.51658 2.52793 2.53685 2.54208 2.54944 2.55863 2.55884 2.56343 2.56987 2.58616 2.59298 2.60815 2.61114 2.61645 2.63783 2.64350 2.65432 2.67215 2.67987 2.68830 2.70238 2.72456 2.73922 2.74468 2.74734 2.75435 2.76114 2.78369 2.79098 2.79960 2.80148 2.81217 2.81401 2.83037 2.84065 2.84418 2.84782 2.86477 2.88561 2.89320 2.90102 2.91621 2.93026 2.94059 2.95482 2.97029 2.98388 3.01396 3.03009 3.05457 3.06504 3.09246 3.10246 3.12233 3.12975 3.13692 3.14208 3.16486 3.17445 3.18723 3.23111 3.23393 3.26175 3.27694 3.30641 3.31284 3.33288 3.34942 3.45737 3.46890 3.54357 3.55353 3.56808 3.61791 3.65236 3.69390 3.70670 3.74023 3.78930 3.79311 3.80762 3.81879 3.83094 3.83979 3.84288 3.85689 3.87152 3.88753 3.94712 3.96174 4.03712 4.04692 4.07549 4.14042 4.16742 4.20101 4.26971 4.31074 4.31366 4.40810 4.47452 4.66686 4.82084 4.82287 5.15164 5.19213 5.41331 5.43011 5.66540 9.77111 9.80811 23.49651 23.74075 23.80988 23.83142 23.87625 23.93293 23.94594 23.96950 23.98631 24.00096 24.01380 24.01607 24.06837 24.14857 24.23691 25.82996 25.89756 26.10176 26.26551 26.58735 26.71206 35.50891 35.54061 35.69404 49.96153 215.76269 215.80664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.417809 0.385686 -0.289607 0.322362 -0.200990 -0.200636 0.717604 -0.193023 -0.630549 -0.583279 -0.658769 -0.736491 -0.759695 0.774715 -0.142814 -0.136634 -0.462571 -0.068200 -0.619078 -0.564829 0.530748 0.185525 0.161594 0.161354 0.153600 0.156182 0.151820 0.156953 0.163758 0.169653 0.157057 0.208116 0.286303 0.216665 0.190726 0.187133 0.203491 0.188311 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N N N C C C C C C C C C C C C C C C 0.417809 0.385686 -0.003304 0.322362 -0.200990 -0.200636 0.717604 -0.007498 -0.154001 -0.118324 -0.168301 -0.736491 -0.551579 0.774715 0.073851 -0.136634 -0.271845 0.118933 -0.415588 -0.376518 0.530748 -0.00000 -1.43209220e-01 -7.26547648e-01 -2.69497075e-01 3.86914455e+02 1.62475279e+00 3.43987131e+02 2.39118219e+01 9.78356474e+00 2.57806187e+02 -7.6419 -1.2493 -0.0021 -0.0017 -0.0009 10.8724 27.5700 31.4802 36.3721 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6972 30.9145 36.1882 54.8111 75.0888 100.9892 106.1406 128.4285 170.9851 173.6288 177.8265 221.5783 231.8946 237.7775 261.9681 279.8512 284.1729 303.3122 309.3590 331.5324 361.4844 375.1886 399.1748 405.9336 431.6413 441.3539 458.5844 482.0355 492.3293 554.6283 571.4242 618.4780 637.8401 661.9810 677.9804 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Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/water/CONF1/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction diniconazole_Z CONF1 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 35 35 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 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 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 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 601 A 580 A 580 926 601 85 85 1963.6253186609 38 38 38 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 -0.0495424072 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.411474 0.000000 6.328640 9.106148 0.000000 4.899657 6.762198 2.994237 0.000000 6.233703 7.558067 2.860340 1.368464 0.000000 6.128419 6.806485 4.880717 2.192376 2.258772 0.000000 5.508151 9.296827 2.497602 3.177171 3.711110 4.756274 0.000000 5.057723 8.412299 1.440035 2.501851 3.028474 4.546819 1.563002 0.000000 4.526662 8.827154 3.817900 3.599172 4.535940 4.988307 1.537798 2.522708 0.000000 6.538408 10.658215 2.969999 4.610354 4.955560 6.222788 1.540047 2.494972 2.508473 0.000000 6.484594 9.683145 3.005965 3.151854 3.305410 4.085668 1.538833 2.590221 2.515963 2.501591 0.000000 4.144781 6.931786 2.431441 1.428727 2.443592 3.583984 2.601176 1.515636 2.957272 3.882151 3.267195 0.000000 3.057901 6.033283 3.485285 2.403322 3.531997 4.324919 3.587633 2.507901 3.505706 4.744422 4.474703 1.337006 0.000000 2.743965 4.560493 4.761327 2.951809 4.066479 4.306252 4.902086 3.908542 4.638515 6.162050 5.582072 2.514320 1.473028 0.000000 4.856860 6.291863 4.283683 1.348151 2.215520 1.324221 3.933448 3.638248 3.960961 5.459638 3.659042 2.505022 3.114324 3.184231 0.000000 1.763533 4.005721 5.974326 4.110391 5.328583 5.179202 5.714717 4.941219 5.092730 6.941542 6.469778 3.653297 2.506746 1.401229 4.032006 0.000000 4.029076 4.016148 5.120594 3.109387 3.865849 4.055688 5.719680 4.605003 5.701501 7.022320 6.151397 3.154017 2.510336 1.403624 3.278307 2.392353 0.000000 6.793468 7.528008 4.117960 2.100453 1.320165 1.363159 4.576108 4.185421 5.215999 5.895124 3.834171 3.474401 4.443598 4.676342 2.104653 5.798639 4.304457 0.000000 2.705695 2.718908 7.199574 5.092284 6.210675 5.750817 7.026577 6.249129 6.384851 8.302033 7.659565 4.877271 3.796078 2.448292 4.792817 1.390792 2.789001 6.484780 0.000000 4.538185 2.729760 6.492909 4.306460 4.987013 4.743007 7.026240 5.977796 6.883045 8.366594 7.384379 4.503840 3.791790 2.440546 4.163220 2.775161 1.388527 5.165478 2.428099 0.000000 3.995983 1.761551 7.396431 5.147454 6.041961 5.537531 7.576523 6.663369 7.156644 8.914111 8.040923 5.196093 4.271763 2.798948 4.825404 2.383973 2.392120 6.187730 1.389057 1.391366 0.000000 4.810171 8.569798 2.021391 3.378568 4.006074 5.502777 2.146086 1.091352 2.770157 2.588835 3.487661 2.095436 2.544692 4.014541 4.480662 4.910408 4.876210 5.198939 6.267651 6.235565 6.809350 0.000000 5.266030 9.685592 4.644562 4.504048 5.349196 5.610914 2.168681 3.477640 1.093738 2.706548 2.776594 4.016088 4.583436 5.653201 4.706991 5.995472 6.719373 5.896741 7.239817 7.854640 8.062921 3.714410 0.000000 3.970451 8.706092 4.084543 4.106587 5.142396 5.724569 2.186740 2.712787 1.094571 2.791999 3.480135 3.134451 3.312595 4.477698 4.567686 4.786278 5.691277 5.950690 6.124891 6.861368 7.024909 2.520876 1.770481 0.000000 4.004367 7.965503 4.158461 3.068361 4.168260 4.201550 2.192035 2.843581 1.093492 3.476824 2.750657 2.702989 3.162158 4.028980 3.121330 4.410402 5.047651 4.662915 5.611193 6.127620 6.347999 3.266364 1.768198 1.770391 0.000000 7.090334 11.368925 3.971713 5.319821 5.671906 6.686533 2.173784 3.462960 2.753825 1.093774 2.723879 4.732582 5.593969 6.957148 5.989300 7.633733 7.860063 6.457498 8.976909 9.169160 9.649056 3.610521 2.496096 3.160604 3.742442 0.000000 6.234204 10.649230 3.331551 5.079774 5.571212 6.887720 2.186898 2.726273 2.748031 1.094609 3.468879 4.083367 4.677066 6.123030 5.979167 6.800231 7.098451 6.609532 8.188064 8.436925 8.897173 2.355881 3.026079 2.582566 3.780364 1.770834 0.000000 7.342373 11.143892 2.648394 4.852076 4.907241 6.450439 2.187910 2.747585 3.473614 1.092766 2.762642 4.227411 5.206812 6.635756 5.835597 7.565177 7.336638 5.895810 8.910079 8.709884 9.396546 2.924785 3.726739 3.790972 4.339218 1.769114 1.772228 0.000000 7.075010 10.510249 3.971803 4.155531 4.330313 4.822398 2.160625 3.521447 2.779452 2.676642 1.093927 4.259711 5.386490 6.481167 4.467460 7.245591 7.126549 4.694545 8.430608 8.323164 8.893932 4.281442 2.592012 3.788801 3.124295 2.437219 3.689684 3.026621 0.000000 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7.212560 6.266429 7.266962 2.813325 4.952776 4.603272 4.302037 4.445462 4.109425 3.218051 3.897157 2.367654 3.109160 4.179659 0.000000 4.099510 5.853173 4.939784 2.133127 3.241860 2.152652 4.188912 4.026739 3.804529 5.721749 4.117567 2.835042 3.079969 2.947125 1.077755 3.438687 3.323424 3.161523 4.161371 4.059698 4.411293 4.709829 4.498711 4.305286 2.799454 6.178582 6.132627 6.269892 4.794955 4.764154 3.228339 3.994826 4.626325 0.000000 4.890952 4.866026 4.531012 2.761451 3.169266 3.781972 5.528052 4.306107 5.798453 6.783483 5.839247 2.970868 2.716231 2.148530 3.208523 3.376656 1.082808 3.700086 3.871726 2.136402 3.372137 4.690697 6.832443 5.890647 5.240986 7.669988 6.943785 6.943406 6.876548 5.948014 5.323592 3.605171 4.246012 3.592635 0.000000 7.862023 8.233630 4.722633 3.141066 2.099206 2.155878 5.378519 5.028579 6.144648 6.581760 4.463184 4.462458 5.459036 5.670440 3.145726 6.812103 5.155279 1.078702 7.424818 5.912272 7.005858 6.057992 6.759301 6.923974 5.648045 7.105275 7.365330 6.446807 5.241480 4.131571 3.762285 6.438703 3.790936 4.173982 4.449100 0.000000 2.833498 2.865568 8.118794 6.032320 7.203201 6.607706 7.743290 7.079305 6.934861 8.980410 8.418034 5.771392 4.660392 3.424828 5.644257 2.154262 3.870300 7.437831 1.081311 3.410047 2.157169 7.031770 7.703406 6.605381 6.159686 9.590783 8.810705 9.665598 9.112976 9.094885 7.817858 4.892089 8.176489 4.888173 4.953035 8.387208 0.000000 5.620163 2.874964 6.991127 4.837180 5.264163 5.004051 7.752265 6.659178 7.742736 9.094907 7.981376 5.213913 4.659912 3.419156 4.687360 3.857173 2.150743 5.310735 3.407300 1.082027 2.155095 6.987592 8.715487 7.791210 6.987150 9.917451 9.225192 9.345464 8.947623 8.183021 7.284271 5.446303 6.661040 4.744961 2.465487 5.892935 4.303410 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5101,-2.8948,-.5169;-5.6047,.6205,-.1159;3.2747,.4707,1.8979;1.1319,1.2061,-.0599;1.7356,2.3499,.3875;.7008,2.72,-1.5859;3.5805,-.8117,-.2235;2.6626,-.4687,.9942;2.8277,-1.7719,-1.1595;4.8257,-1.5239,.3368;4.0352,.4303,-1.01;1.2546,-.0324,.6418;.1752,-.7762,.9051;-1.2294,-.4217,.6383;.5296,1.4532,-1.2404;-2.1058,-1.3249,.0221;-1.758,.821,1.021;1.4456,3.2218,-.5604;-3.4428,-1.0253,-.2166;-3.0879,1.152,.7979;-3.9146,.2201,.1782;2.5537,-1.3892,1.5703;3.5006,-2.1292,-1.9443;2.4512,-2.643,-.6142;1.9779,-1.2823,-1.6431;5.4962,-1.8067,-.4799;4.5485,-2.434,.8782;5.3798,-.8752,1.0197;4.7631,.1278,-1.7685;4.5203,1.1618,-.3589;3.2112,.9221,-1.5297;.3532,-1.7529,1.3422;3.1299,1.3644,1.5468;.0019,.6948,-1.7953;-1.1125,1.5364,1.5148;1.7767,4.2472,-.5098;-4.0919,-1.7419,-.7008;-3.474,2.1148,1.1058; 0.4566787 0.1548472 0.1298220 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= 580 RedAO= T EigKep= 1.21D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.36D-07 NBFU= 577 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= 595 593 593 593 595 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.01669967143 -1742.01669967 1 1.736279679563e+03 -8.023970728027e+03 2.582090803052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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. PT1445.800S Tue Jul 6 20:38:44 2021 -101.56602 -101.56477 -19.12793 -14.41753 -14.35685 -14.32330 -10.25502 -10.25255 -10.25160 -10.23694 -10.23407 -10.23346 -10.21302 -10.20229 -10.19956 -10.19705 -10.19510 -10.18375 -10.15073 -10.14942 -10.14885 -9.48072 -9.47933 -7.24522 -7.24385 -7.23567 -7.23518 -7.23425 -7.23383 -1.09929 -1.02937 -0.92802 -0.91853 -0.88504 -0.87016 -0.83971 -0.81928 -0.79845 -0.76295 -0.74954 -0.68637 -0.68177 -0.68029 -0.66447 -0.64137 -0.63240 -0.61028 -0.59074 -0.55443 -0.54110 -0.52637 -0.50750 -0.49658 -0.49100 -0.47020 -0.46905 -0.46014 -0.45249 -0.44681 -0.44224 -0.43210 -0.42918 -0.41841 -0.41322 -0.39190 -0.38611 -0.38371 -0.37420 -0.37359 -0.37260 -0.36344 -0.35998 -0.34976 -0.33763 -0.33140 -0.32844 -0.32583 -0.32444 -0.31386 -0.30498 -0.29620 -0.28872 -0.28048 -0.26804 -0.24493 -0.05950 -0.03713 -0.02333 -0.01112 0.00135 0.00698 0.01072 0.01658 0.02109 0.02399 0.02819 0.03234 0.03555 0.04163 0.04270 0.04545 0.05087 0.05680 0.06042 0.06168 0.06689 0.06989 0.07406 0.07914 0.08072 0.08410 0.08947 0.09437 0.09627 0.10154 0.10450 0.10754 0.11123 0.11233 0.11556 0.11702 0.12278 0.12487 0.12911 0.13468 0.13735 0.13868 0.14153 0.14753 0.14919 0.15039 0.15574 0.15969 0.16208 0.16437 0.16802 0.17368 0.17766 0.17881 0.18044 0.18383 0.18810 0.19269 0.19487 0.19668 0.19775 0.20039 0.20361 0.20755 0.20938 0.21474 0.21634 0.21873 0.22038 0.22211 0.22303 0.22802 0.23083 0.23544 0.23774 0.23999 0.24427 0.24518 0.24886 0.25161 0.25548 0.25844 0.26323 0.26425 0.26598 0.27055 0.27255 0.27453 0.27807 0.27958 0.28513 0.28752 0.29062 0.29156 0.29678 0.30136 0.30639 0.30747 0.30987 0.31417 0.31546 0.32024 0.32372 0.32819 0.33471 0.34205 0.34662 0.34861 0.35687 0.36103 0.36767 0.37052 0.37635 0.38692 0.39661 0.40219 0.41202 0.41573 0.42541 0.42771 0.43717 0.43886 0.44502 0.44971 0.45689 0.46066 0.46688 0.47202 0.48464 0.49045 0.49686 0.50535 0.51060 0.51739 0.52107 0.53598 0.54425 0.54767 0.55545 0.55644 0.56470 0.57337 0.57896 0.58899 0.59651 0.59737 0.60295 0.61153 0.61219 0.61803 0.62165 0.63587 0.63721 0.64150 0.64489 0.64824 0.65221 0.66658 0.66746 0.67276 0.68264 0.68424 0.69140 0.69248 0.69861 0.70180 0.70778 0.71581 0.72028 0.72566 0.73305 0.73499 0.74218 0.74378 0.74605 0.75836 0.76146 0.76971 0.77606 0.78362 0.78627 0.79203 0.79779 0.81081 0.81869 0.83286 0.83754 0.84156 0.85480 0.85596 0.85801 0.86232 0.86540 0.87491 0.88218 0.88637 0.89160 0.89756 0.90927 0.91341 0.91740 0.91988 0.93663 0.94029 0.94382 0.95508 0.95974 0.96413 0.97216 0.97703 0.98380 0.99701 1.00052 1.01130 1.02190 1.02914 1.03364 1.04593 1.05166 1.07379 1.07898 1.08244 1.09329 1.10869 1.11636 1.12474 1.13199 1.14908 1.15582 1.17807 1.17894 1.18980 1.19497 1.20661 1.22612 1.23276 1.24326 1.24751 1.25841 1.26870 1.27356 1.28534 1.30271 1.31314 1.32523 1.33775 1.34492 1.35834 1.36641 1.40257 1.42782 1.43192 1.44390 1.46571 1.47322 1.47748 1.50026 1.50842 1.51502 1.52045 1.52811 1.54141 1.54256 1.55121 1.55674 1.56661 1.56849 1.57412 1.57756 1.59043 1.60147 1.60687 1.61716 1.61971 1.64135 1.64719 1.66463 1.66746 1.67658 1.68020 1.69435 1.70101 1.70828 1.71075 1.72516 1.73824 1.74367 1.75116 1.76223 1.77687 1.78040 1.78862 1.80228 1.80626 1.81864 1.83609 1.83886 1.84765 1.85283 1.85799 1.86699 1.87528 1.87828 1.89051 1.90423 1.91470 1.92311 1.92891 1.94651 1.96622 1.96723 1.98085 1.99829 2.00893 2.02149 2.02463 2.03730 2.04062 2.05346 2.06700 2.07104 2.08655 2.11928 2.12372 2.13689 2.14416 2.16436 2.17811 2.18816 2.22166 2.23768 2.24760 2.25045 2.25862 2.26944 2.27607 2.28698 2.31130 2.31419 2.32359 2.33750 2.34765 2.37326 2.37826 2.40286 2.40640 2.41193 2.43271 2.45683 2.45910 2.46679 2.47018 2.48177 2.49924 2.51658 2.52793 2.53685 2.54208 2.54944 2.55863 2.55884 2.56343 2.56987 2.58616 2.59298 2.60815 2.61114 2.61645 2.63783 2.64350 2.65432 2.67215 2.67987 2.68830 2.70238 2.72456 2.73922 2.74468 2.74734 2.75435 2.76114 2.78369 2.79098 2.79960 2.80148 2.81217 2.81401 2.83037 2.84065 2.84418 2.84782 2.86477 2.88561 2.89320 2.90102 2.91621 2.93026 2.94059 2.95482 2.97029 2.98388 3.01396 3.03009 3.05457 3.06504 3.09246 3.10246 3.12233 3.12975 3.13692 3.14208 3.16486 3.17445 3.18723 3.23111 3.23393 3.26175 3.27694 3.30641 3.31284 3.33288 3.34942 3.45737 3.46890 3.54357 3.55353 3.56808 3.61791 3.65236 3.69390 3.70670 3.74023 3.78930 3.79311 3.80762 3.81879 3.83094 3.83979 3.84288 3.85689 3.87152 3.88753 3.94712 3.96174 4.03712 4.04692 4.07549 4.14042 4.16742 4.20101 4.26971 4.31074 4.31366 4.40810 4.47452 4.66686 4.82084 4.82287 5.15164 5.19213 5.41331 5.43011 5.66540 9.77111 9.80811 23.49651 23.74075 23.80988 23.83142 23.87625 23.93293 23.94594 23.96950 23.98631 24.00096 24.01380 24.01607 24.06837 24.14857 24.23691 25.82996 25.89756 26.10176 26.26551 26.58735 26.71206 35.50891 35.54061 35.69404 49.96153 215.76269 215.80664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.417809 0.385686 -0.289607 0.322362 -0.200990 -0.200636 0.717604 -0.193023 -0.630549 -0.583279 -0.658769 -0.736491 -0.759695 0.774715 -0.142814 -0.136634 -0.462571 -0.068200 -0.619078 -0.564829 0.530748 0.185525 0.161594 0.161354 0.153600 0.156182 0.151820 0.156953 0.163758 0.169653 0.157057 0.208116 0.286303 0.216665 0.190726 0.187133 0.203491 0.188311 -0.00000 -0.3640 -1.8467 -0.6850 2.0030 -152.1109 -138.3120 -150.5680 -2.3410 -9.7985 5.3087 -5.1140 8.6850 -3.5710 -2.3410 -9.7985 5.3087 14.7950 15.4958 -6.7308 12.2905 -12.4403 -39.6054 -25.8260 -24.3520 28.3430 -11.8464 -8300.9982 -2234.7876 -885.0111 56.3040 -92.4192 61.3220 66.4066 -23.6653 48.3713 -1635.7081 -1539.2092 -580.2044 36.2174 6.2306 -27.2824 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-06T00:00:00.000 0 Wavefunction diniconazole_Z CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0166997 RMSD=4.317e-09 Dipole=-0.1559137,0.7341349,0.2403024 Quadrupole=-4.0972111,6.7758438,-2.6786327,1.8165277,7.1545715,3.7218501 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.4405490634 2.9097823821 0.3717898962 0 -5.4887708942 -0.6647956087 0.0277802047 0 3.4230585389 -0.4855225446 -1.8347707038 0 1.2536970715 -1.1742749955 0.110722511 0 1.8777915437 -2.3263988684 -0.2840071028 0 0.8119721975 -2.6367444586 1.6831646714 0 3.6768967984 0.876311148 0.2434476034 0 2.7846674192 0.4788325735 -0.9767626459 0 2.8970847286 1.8610511444 1.1305793453 0 4.9240903142 1.5820917934 -0.3205806382 0 4.1309664329 -0.3310479657 1.0825620472 0 1.3753976398 0.0393422294 -0.6333094766 0 0.2928831317 0.7606098482 -0.9423745517 0 -1.1123515159 0.3998689493 -0.6874386749 0 0.633170822 -1.3853103336 1.2888241962 0 -2.009391412 1.3145743844 -0.1199208479 0 -1.6204735539 -0.8618881803 -1.0337635376 0 1.580386352 -3.1667341086 0.6897602624 0 -3.347096336 1.0083908887 0.106130539 0 -2.9504606458 -1.1999776488 -0.8220133636 0 -3.7982119059 -0.2558441133 -0.251199799 0 2.6760459135 1.3764782719 -1.5878949161 0 3.551922206 2.2542689751 1.9134144267 0 2.5208544053 2.7074422099 0.5473487564 0 2.0441683909 1.3795111253 1.6167667171 0 5.5766800703 1.9019635871 0.4968233051 0 4.6466888381 2.4686761068 -0.899531854 0 5.4973194988 0.9155143077 -0.9695953266 0 4.8418629378 0.0071610779 1.8421129902 0 4.6355309264 -1.0800013002 0.4671012978 0 3.3032514663 -0.8131297706 1.605302597 0 0.4680101993 1.7227917204 -1.411597515 0 3.281770132 -1.367598051 -1.4539420574 0 0.0873760186 -0.6134607489 1.8064263713 0 -0.9584045798 -1.5872664351 -1.4897947882 0 1.9234775879 -4.1893932211 0.6823423126 0 -4.0124800516 1.7345239101 0.5524809716 0 -3.3204142668 -2.1776908271 -1.1012887196 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4405,2.9098,.3718;-5.4888,-.6648,.0278;3.4231,-.4855,-1.8348;1.2537,-1.1743,.1107;1.8778,-2.3264,-.284;.812,-2.6367,1.6832;3.6769,.8763,.2434;2.7847,.4788,-.9768;2.8971,1.8611,1.1306;4.9241,1.5821,-.3206;4.131,-.331,1.0826;1.3754,.0393,-.6333;.2929,.7606,-.9424;-1.1124,.3999,-.6874;.6332,-1.3853,1.2888;-2.0094,1.3146,-.1199;-1.6205,-.8619,-1.0338;1.5804,-3.1667,.6898;-3.3471,1.0084,.1061;-2.9505,-1.2,-.822;-3.7982,-.2558,-.2512;2.676,1.3765,-1.5879;3.5519,2.2543,1.9134;2.5209,2.7074,.5473;2.0442,1.3795,1.6168;5.5767,1.902,.4968;4.6467,2.4687,-.8995;5.4973,.9155,-.9696;4.8419,.0072,1.8421;4.6355,-1.08,.4671;3.3033,-.8131,1.6053;.468,1.7228,-1.4116;3.2818,-1.3676,-1.4539;.0874,-.6135,1.8064;-.9584,-1.5873,-1.4898;1.9235,-4.1894,.6823;-4.0125,1.7345,.5525;-3.3204,-2.1777,-1.1013; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/water/CONF1/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum diniconazole_Z CONF1 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 35 35 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 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 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 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 601 A 580 A 580 926 601 85 85 1963.6253186609 38 38 38 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 -0.0495424072 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.411474 0.000000 6.328640 9.106148 0.000000 4.899657 6.762198 2.994237 0.000000 6.233703 7.558067 2.860340 1.368464 0.000000 6.128419 6.806485 4.880717 2.192376 2.258772 0.000000 5.508151 9.296827 2.497602 3.177171 3.711110 4.756274 0.000000 5.057723 8.412299 1.440035 2.501851 3.028474 4.546819 1.563002 0.000000 4.526662 8.827154 3.817900 3.599172 4.535940 4.988307 1.537798 2.522708 0.000000 6.538408 10.658215 2.969999 4.610354 4.955560 6.222788 1.540047 2.494972 2.508473 0.000000 6.484594 9.683145 3.005965 3.151854 3.305410 4.085668 1.538833 2.590221 2.515963 2.501591 0.000000 4.144781 6.931786 2.431441 1.428727 2.443592 3.583984 2.601176 1.515636 2.957272 3.882151 3.267195 0.000000 3.057901 6.033283 3.485285 2.403322 3.531997 4.324919 3.587633 2.507901 3.505706 4.744422 4.474703 1.337006 0.000000 2.743965 4.560493 4.761327 2.951809 4.066479 4.306252 4.902086 3.908542 4.638515 6.162050 5.582072 2.514320 1.473028 0.000000 4.856860 6.291863 4.283683 1.348151 2.215520 1.324221 3.933448 3.638248 3.960961 5.459638 3.659042 2.505022 3.114324 3.184231 0.000000 1.763533 4.005721 5.974326 4.110391 5.328583 5.179202 5.714717 4.941219 5.092730 6.941542 6.469778 3.653297 2.506746 1.401229 4.032006 0.000000 4.029076 4.016148 5.120594 3.109387 3.865849 4.055688 5.719680 4.605003 5.701501 7.022320 6.151397 3.154017 2.510336 1.403624 3.278307 2.392353 0.000000 6.793468 7.528008 4.117960 2.100453 1.320165 1.363159 4.576108 4.185421 5.215999 5.895124 3.834171 3.474401 4.443598 4.676342 2.104653 5.798639 4.304457 0.000000 2.705695 2.718908 7.199574 5.092284 6.210675 5.750817 7.026577 6.249129 6.384851 8.302033 7.659565 4.877271 3.796078 2.448292 4.792817 1.390792 2.789001 6.484780 0.000000 4.538185 2.729760 6.492909 4.306460 4.987013 4.743007 7.026240 5.977796 6.883045 8.366594 7.384379 4.503840 3.791790 2.440546 4.163220 2.775161 1.388527 5.165478 2.428099 0.000000 3.995983 1.761551 7.396431 5.147454 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7.090334 11.368925 3.971713 5.319821 5.671906 6.686533 2.173784 3.462960 2.753825 1.093774 2.723879 4.732582 5.593969 6.957148 5.989300 7.633733 7.860063 6.457498 8.976909 9.169160 9.649056 3.610521 2.496096 3.160604 3.742442 0.000000 6.234204 10.649230 3.331551 5.079774 5.571212 6.887720 2.186898 2.726273 2.748031 1.094609 3.468879 4.083367 4.677066 6.123030 5.979167 6.800231 7.098451 6.609532 8.188064 8.436925 8.897173 2.355881 3.026079 2.582566 3.780364 1.770834 0.000000 7.342373 11.143892 2.648394 4.852076 4.907241 6.450439 2.187910 2.747585 3.473614 1.092766 2.762642 4.227411 5.206812 6.635756 5.835597 7.565177 7.336638 5.895810 8.910079 8.709884 9.396546 2.924785 3.726739 3.790972 4.339218 1.769114 1.772228 0.000000 7.075010 10.510249 3.971803 4.155531 4.330313 4.822398 2.160625 3.521447 2.779452 2.676642 1.093927 4.259711 5.386490 6.481167 4.467460 7.245591 7.126549 4.694545 8.430608 8.323164 8.893932 4.281442 2.592012 3.788801 3.124295 2.437219 3.689684 3.026621 0.000000 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7.212560 6.266429 7.266962 2.813325 4.952776 4.603272 4.302037 4.445462 4.109425 3.218051 3.897157 2.367654 3.109160 4.179659 0.000000 4.099510 5.853173 4.939784 2.133127 3.241860 2.152652 4.188912 4.026739 3.804529 5.721749 4.117567 2.835042 3.079969 2.947125 1.077755 3.438687 3.323424 3.161523 4.161371 4.059698 4.411293 4.709829 4.498711 4.305286 2.799454 6.178582 6.132627 6.269892 4.794955 4.764154 3.228339 3.994826 4.626325 0.000000 4.890952 4.866026 4.531012 2.761451 3.169266 3.781972 5.528052 4.306107 5.798453 6.783483 5.839247 2.970868 2.716231 2.148530 3.208523 3.376656 1.082808 3.700086 3.871726 2.136402 3.372137 4.690697 6.832443 5.890647 5.240986 7.669988 6.943785 6.943406 6.876548 5.948014 5.323592 3.605171 4.246012 3.592635 0.000000 7.862023 8.233630 4.722633 3.141066 2.099206 2.155878 5.378519 5.028579 6.144648 6.581760 4.463184 4.462458 5.459036 5.670440 3.145726 6.812103 5.155279 1.078702 7.424818 5.912272 7.005858 6.057992 6.759301 6.923974 5.648045 7.105275 7.365330 6.446807 5.241480 4.131571 3.762285 6.438703 3.790936 4.173982 4.449100 0.000000 2.833498 2.865568 8.118794 6.032320 7.203201 6.607706 7.743290 7.079305 6.934861 8.980410 8.418034 5.771392 4.660392 3.424828 5.644257 2.154262 3.870300 7.437831 1.081311 3.410047 2.157169 7.031770 7.703406 6.605381 6.159686 9.590783 8.810705 9.665598 9.112976 9.094885 7.817858 4.892089 8.176489 4.888173 4.953035 8.387208 0.000000 5.620163 2.874964 6.991127 4.837180 5.264163 5.004051 7.752265 6.659178 7.742736 9.094907 7.981376 5.213913 4.659912 3.419156 4.687360 3.857173 2.150743 5.310735 3.407300 1.082027 2.155095 6.987592 8.715487 7.791210 6.987150 9.917451 9.225192 9.345464 8.947623 8.183021 7.284271 5.446303 6.661040 4.744961 2.465487 5.892935 4.303410 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5101,-2.8948,-.5169;-5.6047,.6205,-.1159;3.2747,.4707,1.8979;1.1319,1.2061,-.0599;1.7356,2.3499,.3875;.7008,2.72,-1.5859;3.5805,-.8117,-.2235;2.6626,-.4687,.9942;2.8277,-1.7719,-1.1595;4.8257,-1.5239,.3368;4.0352,.4303,-1.01;1.2546,-.0324,.6418;.1752,-.7762,.9051;-1.2294,-.4217,.6383;.5296,1.4532,-1.2404;-2.1058,-1.3249,.0221;-1.758,.821,1.021;1.4456,3.2218,-.5604;-3.4428,-1.0253,-.2166;-3.0879,1.152,.7979;-3.9146,.2201,.1782;2.5537,-1.3892,1.5703;3.5006,-2.1292,-1.9443;2.4512,-2.643,-.6142;1.9779,-1.2823,-1.6431;5.4962,-1.8067,-.4799;4.5485,-2.434,.8782;5.3798,-.8752,1.0197;4.7631,.1278,-1.7685;4.5203,1.1618,-.3589;3.2112,.9221,-1.5297;.3532,-1.7529,1.3422;3.1299,1.3644,1.5468;.0019,.6948,-1.7953;-1.1125,1.5364,1.5148;1.7767,4.2472,-.5098;-4.0919,-1.7419,-.7008;-3.474,2.1148,1.1058; 0.4566787 0.1548472 0.1298220 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= 580 RedAO= T EigKep= 1.21D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.36D-07 NBFU= 577 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= 595 593 593 593 595 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.01669967143 -1742.01669967 1 1.736279679563e+03 -8.023970728027e+03 2.582090803052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4709 277.31 0.4293 0.000 85 86 0.69123 -1741.85239727 2 Singlet-A 4.6875 264.50 0.0167 0.000 84 86 0.48501 85 87 0.49246 3 Singlet-A 5.1577 240.38 0.0377 0.000 83 86 0.41037 84 86 0.37789 85 87 -0.31662 85 88 -0.25080 4 Singlet-A 5.3023 233.83 0.0451 0.000 82 86 0.20058 83 86 0.51744 84 86 -0.26581 85 87 0.29414 5 Singlet-A 5.3537 231.59 0.0690 0.000 82 86 0.23277 83 86 0.11119 84 86 0.16114 85 87 -0.13420 85 88 0.59094 6 Singlet-A 5.4935 225.69 0.0021 0.000 85 89 0.68039 7 Singlet-A 5.5604 222.98 0.0657 0.000 81 86 -0.13446 82 86 0.58753 83 86 -0.12121 84 87 -0.23677 85 88 -0.18948 8 Singlet-A 5.7303 216.37 0.0688 0.000 81 86 0.62347 84 87 -0.17805 85 91 0.22395 9 Singlet-A 5.8176 213.12 0.0462 0.000 80 86 0.63196 80 88 0.22110 84 87 0.13964 10 Singlet-A 5.8309 212.63 0.0897 0.000 80 86 -0.17830 82 86 0.11249 82 87 -0.20843 83 87 0.30129 84 87 0.34947 84 88 0.35128 85 91 0.10900 PT49835S Tue Jul 6 21:31:01 2021 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1.66463 1.66746 1.67658 1.68020 1.69435 1.70101 1.70828 1.71075 1.72516 1.73824 1.74367 1.75116 1.76223 1.77687 1.78040 1.78862 1.80228 1.80626 1.81864 1.83609 1.83886 1.84765 1.85283 1.85799 1.86699 1.87528 1.87828 1.89051 1.90423 1.91470 1.92311 1.92891 1.94651 1.96622 1.96723 1.98085 1.99829 2.00893 2.02149 2.02463 2.03730 2.04062 2.05346 2.06700 2.07104 2.08655 2.11928 2.12372 2.13689 2.14416 2.16436 2.17811 2.18816 2.22166 2.23768 2.24760 2.25045 2.25862 2.26944 2.27607 2.28698 2.31130 2.31419 2.32359 2.33750 2.34765 2.37326 2.37826 2.40286 2.40640 2.41193 2.43271 2.45683 2.45910 2.46679 2.47018 2.48177 2.49924 2.51658 2.52793 2.53685 2.54208 2.54944 2.55863 2.55884 2.56343 2.56987 2.58616 2.59298 2.60815 2.61114 2.61645 2.63783 2.64350 2.65432 2.67215 2.67987 2.68830 2.70238 2.72456 2.73922 2.74468 2.74734 2.75435 2.76114 2.78369 2.79098 2.79960 2.80148 2.81217 2.81401 2.83037 2.84065 2.84418 2.84782 2.86477 2.88561 2.89320 2.90102 2.91621 2.93026 2.94059 2.95482 2.97029 2.98388 3.01396 3.03009 3.05457 3.06504 3.09246 3.10246 3.12233 3.12975 3.13692 3.14208 3.16486 3.17445 3.18723 3.23111 3.23393 3.26175 3.27694 3.30641 3.31284 3.33288 3.34942 3.45737 3.46890 3.54357 3.55353 3.56808 3.61791 3.65236 3.69390 3.70670 3.74023 3.78930 3.79311 3.80762 3.81879 3.83094 3.83979 3.84288 3.85689 3.87152 3.88753 3.94712 3.96174 4.03712 4.04692 4.07549 4.14042 4.16742 4.20101 4.26971 4.31074 4.31366 4.40810 4.47452 4.66686 4.82084 4.82287 5.15164 5.19213 5.41331 5.43011 5.66540 9.77111 9.80811 23.49651 23.74075 23.80988 23.83142 23.87625 23.93293 23.94594 23.96950 23.98631 24.00096 24.01380 24.01607 24.06837 24.14857 24.23691 25.82996 25.89756 26.10176 26.26551 26.58735 26.71206 35.50891 35.54061 35.69404 49.96153 215.76269 215.80664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.417809 0.385686 -0.289607 0.322362 -0.200990 -0.200636 0.717604 -0.193023 -0.630549 -0.583279 -0.658769 -0.736491 -0.759695 0.774715 -0.142814 -0.136634 -0.462571 -0.068200 -0.619078 -0.564829 0.530748 0.185525 0.161594 0.161354 0.153600 0.156182 0.151820 0.156953 0.163758 0.169653 0.157057 0.208116 0.286303 0.216665 0.190726 0.187133 0.203491 0.188311 -0.00000 -0.3640 -1.8467 -0.6850 2.0030 -152.1109 -138.3120 -150.5680 -2.3410 -9.7985 5.3087 -5.1140 8.6850 -3.5710 -2.3410 -9.7985 5.3087 14.7950 15.4958 -6.7308 12.2905 -12.4403 -39.6054 -25.8260 -24.3520 28.3430 -11.8464 -8300.9982 -2234.7876 -885.0111 56.3040 -92.4192 61.3220 66.4066 -23.6653 48.3713 -1635.7081 -1539.2092 -580.2044 36.2174 6.2306 -27.2824 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-06T00:00:00.000 0 Electronic spectrum diniconazole_Z CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0166997 RMSD=3.251e-09 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.4405490634 2.9097823821 0.3717898962 0 -5.4887708942 -0.6647956087 0.0277802047 0 3.4230585389 -0.4855225446 -1.8347707038 0 1.2536970715 -1.1742749955 0.110722511 0 1.8777915437 -2.3263988684 -0.2840071028 0 0.8119721975 -2.6367444586 1.6831646714 0 3.6768967984 0.876311148 0.2434476034 0 2.7846674192 0.4788325735 -0.9767626459 0 2.8970847286 1.8610511444 1.1305793453 0 4.9240903142 1.5820917934 -0.3205806382 0 4.1309664329 -0.3310479657 1.0825620472 0 1.3753976398 0.0393422294 -0.6333094766 0 0.2928831317 0.7606098482 -0.9423745517 0 -1.1123515159 0.3998689493 -0.6874386749 0 0.633170822 -1.3853103336 1.2888241962 0 -2.009391412 1.3145743844 -0.1199208479 0 -1.6204735539 -0.8618881803 -1.0337635376 0 1.580386352 -3.1667341086 0.6897602624 0 -3.347096336 1.0083908887 0.106130539 0 -2.9504606458 -1.1999776488 -0.8220133636 0 -3.7982119059 -0.2558441133 -0.251199799 0 2.6760459135 1.3764782719 -1.5878949161 0 3.551922206 2.2542689751 1.9134144267 0 2.5208544053 2.7074422099 0.5473487564 0 2.0441683909 1.3795111253 1.6167667171 0 5.5766800703 1.9019635871 0.4968233051 0 4.6466888381 2.4686761068 -0.899531854 0 5.4973194988 0.9155143077 -0.9695953266 0 4.8418629378 0.0071610779 1.8421129902 0 4.6355309264 -1.0800013002 0.4671012978 0 3.3032514663 -0.8131297706 1.605302597 0 0.4680101993 1.7227917204 -1.411597515 0 3.281770132 -1.367598051 -1.4539420574 0 0.0873760186 -0.6134607489 1.8064263713 0 -0.9584045798 -1.5872664351 -1.4897947882 0 1.9234775879 -4.1893932211 0.6823423126 0 -4.0124800516 1.7345239101 0.5524809716 0 -3.3204142668 -2.1776908271 -1.1012887196 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4405,2.9098,.3718;-5.4888,-.6648,.0278;3.4231,-.4855,-1.8348;1.2537,-1.1743,.1107;1.8778,-2.3264,-.284;.812,-2.6367,1.6832;3.6769,.8763,.2434;2.7847,.4788,-.9768;2.8971,1.8611,1.1306;4.9241,1.5821,-.3206;4.131,-.331,1.0826;1.3754,.0393,-.6333;.2929,.7606,-.9424;-1.1124,.3999,-.6874;.6332,-1.3853,1.2888;-2.0094,1.3146,-.1199;-1.6205,-.8619,-1.0338;1.5804,-3.1667,.6898;-3.3471,1.0084,.1061;-2.9505,-1.2,-.822;-3.7982,-.2558,-.2512;2.676,1.3765,-1.5879;3.5519,2.2543,1.9134;2.5209,2.7074,.5473;2.0442,1.3795,1.6168;5.5767,1.902,.4968;4.6467,2.4687,-.8995;5.4973,.9155,-.9696;4.8419,.0072,1.8421;4.6355,-1.08,.4671;3.3033,-.8131,1.6053;.468,1.7228,-1.4116;3.2818,-1.3676,-1.4539;.0874,-.6135,1.8064;-.9584,-1.5873,-1.4898;1.9235,-4.1894,.6823;-4.0125,1.7345,.5525;-3.3204,-2.1777,-1.1013; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/water/CONF1/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point diniconazole_Z CONF1 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 35 35 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 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 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 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 1114 A 988 A 988 1439 1114 85 85 1963.6253186609 38 38 38 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 -0.0495424072 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.411474 0.000000 6.328640 9.106148 0.000000 4.899657 6.762198 2.994237 0.000000 6.233703 7.558067 2.860340 1.368464 0.000000 6.128419 6.806485 4.880717 2.192376 2.258772 0.000000 5.508151 9.296827 2.497602 3.177171 3.711110 4.756274 0.000000 5.057723 8.412299 1.440035 2.501851 3.028474 4.546819 1.563002 0.000000 4.526662 8.827154 3.817900 3.599172 4.535940 4.988307 1.537798 2.522708 0.000000 6.538408 10.658215 2.969999 4.610354 4.955560 6.222788 1.540047 2.494972 2.508473 0.000000 6.484594 9.683145 3.005965 3.151854 3.305410 4.085668 1.538833 2.590221 2.515963 2.501591 0.000000 4.144781 6.931786 2.431441 1.428727 2.443592 3.583984 2.601176 1.515636 2.957272 3.882151 3.267195 0.000000 3.057901 6.033283 3.485285 2.403322 3.531997 4.324919 3.587633 2.507901 3.505706 4.744422 4.474703 1.337006 0.000000 2.743965 4.560493 4.761327 2.951809 4.066479 4.306252 4.902086 3.908542 4.638515 6.162050 5.582072 2.514320 1.473028 0.000000 4.856860 6.291863 4.283683 1.348151 2.215520 1.324221 3.933448 3.638248 3.960961 5.459638 3.659042 2.505022 3.114324 3.184231 0.000000 1.763533 4.005721 5.974326 4.110391 5.328583 5.179202 5.714717 4.941219 5.092730 6.941542 6.469778 3.653297 2.506746 1.401229 4.032006 0.000000 4.029076 4.016148 5.120594 3.109387 3.865849 4.055688 5.719680 4.605003 5.701501 7.022320 6.151397 3.154017 2.510336 1.403624 3.278307 2.392353 0.000000 6.793468 7.528008 4.117960 2.100453 1.320165 1.363159 4.576108 4.185421 5.215999 5.895124 3.834171 3.474401 4.443598 4.676342 2.104653 5.798639 4.304457 0.000000 2.705695 2.718908 7.199574 5.092284 6.210675 5.750817 7.026577 6.249129 6.384851 8.302033 7.659565 4.877271 3.796078 2.448292 4.792817 1.390792 2.789001 6.484780 0.000000 4.538185 2.729760 6.492909 4.306460 4.987013 4.743007 7.026240 5.977796 6.883045 8.366594 7.384379 4.503840 3.791790 2.440546 4.163220 2.775161 1.388527 5.165478 2.428099 0.000000 3.995983 1.761551 7.396431 5.147454 6.041961 5.537531 7.576523 6.663369 7.156644 8.914111 8.040923 5.196093 4.271763 2.798948 4.825404 2.383973 2.392120 6.187730 1.389057 1.391366 0.000000 4.810171 8.569798 2.021391 3.378568 4.006074 5.502777 2.146086 1.091352 2.770157 2.588835 3.487661 2.095436 2.544692 4.014541 4.480662 4.910408 4.876210 5.198939 6.267651 6.235565 6.809350 0.000000 5.266030 9.685592 4.644562 4.504048 5.349196 5.610914 2.168681 3.477640 1.093738 2.706548 2.776594 4.016088 4.583436 5.653201 4.706991 5.995472 6.719373 5.896741 7.239817 7.854640 8.062921 3.714410 0.000000 3.970451 8.706092 4.084543 4.106587 5.142396 5.724569 2.186740 2.712787 1.094571 2.791999 3.480135 3.134451 3.312595 4.477698 4.567686 4.786278 5.691277 5.950690 6.124891 6.861368 7.024909 2.520876 1.770481 0.000000 4.004367 7.965503 4.158461 3.068361 4.168260 4.201550 2.192035 2.843581 1.093492 3.476824 2.750657 2.702989 3.162158 4.028980 3.121330 4.410402 5.047651 4.662915 5.611193 6.127620 6.347999 3.266364 1.768198 1.770391 0.000000 7.090334 11.368925 3.971713 5.319821 5.671906 6.686533 2.173784 3.462960 2.753825 1.093774 2.723879 4.732582 5.593969 6.957148 5.989300 7.633733 7.860063 6.457498 8.976909 9.169160 9.649056 3.610521 2.496096 3.160604 3.742442 0.000000 6.234204 10.649230 3.331551 5.079774 5.571212 6.887720 2.186898 2.726273 2.748031 1.094609 3.468879 4.083367 4.677066 6.123030 5.979167 6.800231 7.098451 6.609532 8.188064 8.436925 8.897173 2.355881 3.026079 2.582566 3.780364 1.770834 0.000000 7.342373 11.143892 2.648394 4.852076 4.907241 6.450439 2.187910 2.747585 3.473614 1.092766 2.762642 4.227411 5.206812 6.635756 5.835597 7.565177 7.336638 5.895810 8.910079 8.709884 9.396546 2.924785 3.726739 3.790972 4.339218 1.769114 1.772228 0.000000 7.075010 10.510249 3.971803 4.155531 4.330313 4.822398 2.160625 3.521447 2.779452 2.676642 1.093927 4.259711 5.386490 6.481167 4.467460 7.245591 7.126549 4.694545 8.430608 8.323164 8.893932 4.281442 2.592012 3.788801 3.124295 2.437219 3.689684 3.026621 0.000000 7.269540 10.142331 2.668728 3.401866 3.118140 4.303703 2.190013 2.817872 3.480257 2.791138 1.092844 3.618329 4.922709 6.046580 4.097234 7.087565 6.437217 3.706473 8.259178 7.695679 8.504305 3.754582 3.792544 4.338551 3.753144 3.127101 3.802752 2.605544 1.764979 0.000000 6.155101 8.933658 3.457714 2.562200 2.809165 3.088382 2.201924 2.933455 2.746193 3.474656 1.091225 3.074852 4.246132 5.121091 2.748978 5.977265 5.586601 3.057112 7.056386 6.719407 7.361247 3.922280 3.092847 3.758436 2.528457 3.710652 4.341575 3.798979 1.759625 1.772482 0.000000 2.869149 6.576901 3.713225 3.365673 4.433383 5.357370 3.708457 2.665224 3.518832 4.589854 4.884295 2.064724 1.084727 2.184508 4.120662 2.823577 3.344412 5.436961 4.167602 4.536092 4.843777 2.241971 4.566036 3.003527 3.431196 5.456435 4.275501 5.112828 5.714946 5.362218 4.855016 0.000000 6.627939 8.922546 0.971108 2.568780 2.063784 4.189519 2.841194 1.970816 4.153542 3.561235 2.868697 2.507424 3.704648 4.797892 3.812894 6.080300 4.946138 3.275219 7.212560 6.266429 7.266962 2.813325 4.952776 4.603272 4.302037 4.445462 4.109425 3.218051 3.897157 2.367654 3.109160 4.179659 0.000000 4.099510 5.853173 4.939784 2.133127 3.241860 2.152652 4.188912 4.026739 3.804529 5.721749 4.117567 2.835042 3.079969 2.947125 1.077755 3.438687 3.323424 3.161523 4.161371 4.059698 4.411293 4.709829 4.498711 4.305286 2.799454 6.178582 6.132627 6.269892 4.794955 4.764154 3.228339 3.994826 4.626325 0.000000 4.890952 4.866026 4.531012 2.761451 3.169266 3.781972 5.528052 4.306107 5.798453 6.783483 5.839247 2.970868 2.716231 2.148530 3.208523 3.376656 1.082808 3.700086 3.871726 2.136402 3.372137 4.690697 6.832443 5.890647 5.240986 7.669988 6.943785 6.943406 6.876548 5.948014 5.323592 3.605171 4.246012 3.592635 0.000000 7.862023 8.233630 4.722633 3.141066 2.099206 2.155878 5.378519 5.028579 6.144648 6.581760 4.463184 4.462458 5.459036 5.670440 3.145726 6.812103 5.155279 1.078702 7.424818 5.912272 7.005858 6.057992 6.759301 6.923974 5.648045 7.105275 7.365330 6.446807 5.241480 4.131571 3.762285 6.438703 3.790936 4.173982 4.449100 0.000000 2.833498 2.865568 8.118794 6.032320 7.203201 6.607706 7.743290 7.079305 6.934861 8.980410 8.418034 5.771392 4.660392 3.424828 5.644257 2.154262 3.870300 7.437831 1.081311 3.410047 2.157169 7.031770 7.703406 6.605381 6.159686 9.590783 8.810705 9.665598 9.112976 9.094885 7.817858 4.892089 8.176489 4.888173 4.953035 8.387208 0.000000 5.620163 2.874964 6.991127 4.837180 5.264163 5.004051 7.752265 6.659178 7.742736 9.094907 7.981376 5.213913 4.659912 3.419156 4.687360 3.857173 2.150743 5.310735 3.407300 1.082027 2.155095 6.987592 8.715487 7.791210 6.987150 9.917451 9.225192 9.345464 8.947623 8.183021 7.284271 5.446303 6.661040 4.744961 2.465487 5.892935 4.303410 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5101,-2.8948,-.5169;-5.6047,.6205,-.1159;3.2747,.4707,1.8979;1.1319,1.2061,-.0599;1.7356,2.3499,.3875;.7008,2.72,-1.5859;3.5805,-.8117,-.2235;2.6626,-.4687,.9942;2.8277,-1.7719,-1.1595;4.8257,-1.5239,.3368;4.0352,.4303,-1.01;1.2546,-.0324,.6418;.1752,-.7762,.9051;-1.2294,-.4217,.6383;.5296,1.4532,-1.2404;-2.1058,-1.3249,.0221;-1.758,.821,1.021;1.4456,3.2218,-.5604;-3.4428,-1.0253,-.2166;-3.0879,1.152,.7979;-3.9146,.2201,.1782;2.5537,-1.3892,1.5703;3.5006,-2.1292,-1.9443;2.4512,-2.643,-.6142;1.9779,-1.2823,-1.6431;5.4962,-1.8067,-.4799;4.5485,-2.434,.8782;5.3798,-.8752,1.0197;4.7631,.1278,-1.7685;4.5203,1.1618,-.3589;3.2112,.9221,-1.5297;.3532,-1.7529,1.3422;3.1299,1.3644,1.5468;.0019,.6948,-1.7953;-1.1125,1.5364,1.5148;1.7767,4.2472,-.5098;-4.0919,-1.7419,-.7008;-3.474,2.1148,1.1058; 0.4566787 0.1548472 0.1298220 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= 988 RedAO= T EigKep= 1.13D-06 NBF= 988 NBsUse= 984 1.00D-06 EigRej= 7.17D-07 NBFU= 984 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= 1090 1090 1090 1090 1090 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02156485340 -1742.08095879092 -0.059393937526 -1742.08088688959 0.000071901330 -1742.08131773759 -0.000430848000 -1742.08135866905 -0.000040931454 -1742.08136217517 -0.000003506123 -1742.08136304003 -0.000000864854 -1742.08136306646 -0.000000026437 -1742.08136307236 -0.000000005895 -1742.08136307275 -0.000000000397 -1742.08136307274 0.000000000016 -1742.08136307263 0.000000000108 -1742.08136307 12 1.736001607520e+03 -8.024131556528e+03 2.582465040194e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603518806 LenY= 6602276696 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. PT49450.800S Tue Jul 6 22:22:44 2021 -101.56383 -101.56262 -19.12747 -14.41554 -14.35498 -14.32171 -10.25275 -10.25026 -10.24886 -10.23454 -10.23170 -10.23146 -10.21110 -10.20016 -10.19737 -10.19515 -10.19317 -10.18256 -10.14950 -10.14810 -10.14770 -9.47867 -9.47734 -7.24244 -7.24114 -7.23400 -7.23350 -7.23264 -7.23222 -1.09477 -1.02666 -0.92461 -0.91523 -0.88167 -0.86688 -0.83704 -0.81785 -0.79602 -0.76065 -0.74726 -0.68486 -0.68050 -0.67942 -0.66213 -0.63871 -0.63012 -0.60811 -0.58851 -0.55295 -0.53917 -0.52437 -0.50537 -0.49422 -0.48905 -0.46914 -0.46731 -0.45855 -0.45097 -0.44468 -0.44037 -0.43022 -0.42852 -0.41731 -0.41234 -0.39012 -0.38533 -0.38202 -0.37342 -0.37289 -0.37190 -0.36276 -0.35975 -0.34872 -0.33691 -0.33043 -0.32776 -0.32494 -0.32382 -0.31292 -0.30375 -0.29519 -0.28780 -0.27970 -0.26722 -0.24384 -0.05928 -0.03786 -0.02296 -0.01285 0.00027 0.00691 0.00965 0.01563 0.02042 0.02281 0.02732 0.03028 0.03404 0.04001 0.04073 0.04469 0.04905 0.05483 0.05846 0.06013 0.06571 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0.48053 0.49061 0.49238 0.49899 0.50278 0.50628 0.51052 0.51315 0.51703 0.52143 0.52987 0.53105 0.53538 0.53866 0.54384 0.54596 0.54939 0.55598 0.55789 0.56081 0.56544 0.56637 0.57218 0.57332 0.57443 0.58068 0.58279 0.58750 0.59004 0.59563 0.60011 0.60372 0.60489 0.60581 0.60916 0.61011 0.61189 0.62141 0.62444 0.62523 0.63389 0.63788 0.64104 0.64351 0.65164 0.65546 0.65856 0.66029 0.66767 0.66953 0.67465 0.67879 0.68697 0.69024 0.69518 0.70063 0.70609 0.71005 0.71530 0.72030 0.72507 0.72895 0.73357 0.73770 0.74932 0.75154 0.76283 0.76580 0.76657 0.76999 0.77508 0.77968 0.78394 0.78845 0.79347 0.80093 0.80300 0.80837 0.81781 0.82262 0.82636 0.83123 0.83816 0.84359 0.85159 0.85390 0.85819 0.86846 0.87063 0.87798 0.88653 0.88874 0.89432 0.89761 0.90363 0.91254 0.91632 0.92165 0.93341 0.93702 0.95227 0.95523 0.96599 0.97040 0.97685 0.98376 0.98682 0.98910 0.99512 1.00522 1.01001 1.01686 1.02255 1.03173 1.03390 1.03678 1.03894 1.04581 1.05381 1.05663 1.06359 1.07121 1.07200 1.07891 1.08532 1.09314 1.09528 1.09992 1.10311 1.11073 1.11668 1.12107 1.12897 1.13133 1.13725 1.13960 1.14628 1.15086 1.15623 1.15806 1.15925 1.16635 1.16880 1.17945 1.18065 1.18694 1.18870 1.19230 1.19727 1.19892 1.20364 1.21166 1.21749 1.21974 1.23120 1.23349 1.23589 1.24172 1.24684 1.24765 1.25325 1.25851 1.26352 1.26813 1.27313 1.27587 1.27844 1.28353 1.29542 1.30053 1.30510 1.30933 1.31026 1.32050 1.32273 1.32598 1.32778 1.33132 1.33405 1.33445 1.35169 1.35930 1.36160 1.36594 1.37034 1.37669 1.38303 1.38330 1.38864 1.39619 1.40349 1.41461 1.41807 1.42035 1.42418 1.42831 1.43837 1.43976 1.45014 1.45389 1.46467 1.47032 1.47722 1.47998 1.48150 1.49182 1.49327 1.50551 1.51116 1.51977 1.52480 1.53416 1.54065 1.54324 1.55671 1.56047 1.56842 1.57252 1.57840 1.58881 1.59244 1.59616 1.60236 1.60752 1.61878 1.62813 1.63239 1.64057 1.65068 1.65609 1.66132 1.67579 1.68434 1.68639 1.69096 1.69416 1.70253 1.70620 1.71378 1.71626 1.73309 1.73953 1.74297 1.74541 1.76439 1.76673 1.78480 1.79896 1.80154 1.81008 1.83120 1.84317 1.84833 1.86166 1.86688 1.86859 1.87889 1.88328 1.89281 1.89759 1.90995 1.91509 1.92581 1.93440 1.94227 1.95018 1.96513 1.97217 1.98652 1.99212 1.99313 2.00753 2.02154 2.02787 2.04106 2.04458 2.05829 2.06771 2.07407 2.08448 2.08954 2.10200 2.10639 2.10757 2.12082 2.12470 2.13602 2.14890 2.15487 2.16066 2.16755 2.16892 2.18068 2.18401 2.19331 2.19985 2.20543 2.20722 2.21228 2.22241 2.23252 2.23763 2.24157 2.24678 2.26620 2.27418 2.27972 2.28926 2.29591 2.31896 2.32568 2.33247 2.34833 2.35644 2.36730 2.38616 2.38659 2.39637 2.40546 2.41029 2.42139 2.42847 2.44863 2.45445 2.46339 2.47245 2.47494 2.50349 2.50690 2.51696 2.52995 2.54138 2.54333 2.56261 2.57600 2.57799 2.59903 2.61206 2.63351 2.64028 2.64710 2.66656 2.67557 2.70400 2.71574 2.74921 2.76456 2.77729 2.79019 2.79851 2.80388 2.81227 2.81524 2.82135 2.83104 2.83804 2.84249 2.85203 2.86155 2.87194 2.87341 2.88045 2.88826 2.89097 2.90753 2.90883 2.91913 2.92359 2.93262 2.93769 2.95429 2.95876 2.96437 2.97241 2.97460 2.98255 2.99048 2.99791 3.01639 3.02787 3.03742 3.04539 3.05451 3.06892 3.07287 3.07479 3.08907 3.09631 3.10473 3.11251 3.11922 3.13174 3.13796 3.14852 3.15120 3.16143 3.17256 3.17383 3.18247 3.19160 3.19373 3.20337 3.21296 3.21952 3.22646 3.23122 3.24153 3.24601 3.26184 3.26496 3.27657 3.28211 3.28511 3.29820 3.30056 3.30315 3.30952 3.32168 3.32948 3.34321 3.34698 3.35208 3.35985 3.36837 3.37326 3.37752 3.39512 3.40164 3.40899 3.41993 3.42216 3.43665 3.44215 3.44751 3.46410 3.46872 3.47375 3.48465 3.49670 3.51158 3.51717 3.52322 3.53593 3.54098 3.54717 3.56539 3.56961 3.58519 3.58763 3.59565 3.61438 3.61976 3.62494 3.63755 3.64371 3.66056 3.66777 3.68298 3.68959 3.69672 3.71213 3.72769 3.75120 3.77393 3.77632 3.78923 3.79401 3.80500 3.81119 3.82995 3.83811 3.84743 3.86455 3.87229 3.88080 3.88614 3.90170 3.90877 3.92888 3.93837 3.94301 3.95976 3.96785 3.97429 3.98572 3.99846 4.00803 4.02622 4.04768 4.05277 4.07519 4.08000 4.09348 4.10660 4.11602 4.14387 4.15362 4.16305 4.16895 4.17688 4.20193 4.20781 4.20878 4.22464 4.23599 4.25359 4.26489 4.27729 4.29096 4.30022 4.31632 4.32462 4.34285 4.35370 4.35511 4.36172 4.36643 4.37433 4.37798 4.38372 4.39080 4.40251 4.41206 4.41843 4.42669 4.43271 4.44691 4.45477 4.45922 4.46478 4.47689 4.48537 4.49892 4.50560 4.51409 4.52209 4.53613 4.55167 4.55938 4.56319 4.58299 4.58606 4.59142 4.60428 4.61441 4.63392 4.64284 4.66193 4.67128 4.67770 4.68928 4.69787 4.70240 4.72632 4.73764 4.74815 4.77677 4.78878 4.80218 4.81061 4.82507 4.86326 4.86896 4.89052 4.90307 4.91829 4.95556 4.96160 4.96639 4.99614 5.01177 5.02360 5.03244 5.05074 5.08365 5.10457 5.13571 5.15118 5.18453 5.19032 5.20189 5.20623 5.24341 5.25407 5.26139 5.27240 5.28596 5.28731 5.32496 5.36793 5.39999 5.42378 5.45221 5.47036 5.48437 5.50461 5.51607 5.53036 5.56049 5.58336 5.61137 5.66194 5.68998 5.74201 5.75771 5.81016 5.82204 5.83226 5.84182 5.86047 5.86592 5.87408 5.89373 5.92836 5.92911 5.96036 5.96225 5.99184 6.02743 6.08361 6.11508 6.15467 6.19771 6.27537 6.48819 6.53089 6.54945 6.68532 7.09745 7.11776 7.15053 7.16450 7.18531 7.19719 7.21089 7.23625 7.25255 7.26122 7.26444 7.27109 7.27738 7.29769 7.30467 7.33515 7.34885 7.35553 7.36050 7.37715 7.38707 7.40083 7.41488 7.41953 7.43017 7.44228 7.44624 7.45241 7.49821 7.53040 7.56605 7.56701 7.58977 7.62080 7.62341 7.64199 7.65266 7.67029 7.69440 7.73280 7.74049 7.79693 7.81237 7.83628 7.84629 7.86374 7.88735 7.90093 7.93321 7.95176 7.96357 7.97313 7.99213 8.00401 8.02161 8.03479 8.04078 8.06184 8.11138 8.16110 8.19784 8.23966 8.25582 8.30612 8.33040 8.36219 8.40128 8.42596 8.44741 8.53371 8.64187 8.68149 8.74343 8.77921 8.90816 9.34129 10.02620 10.08258 10.21050 10.44542 10.51817 10.54809 10.57598 10.58113 10.69086 10.71090 10.78539 10.92539 10.98177 11.10760 11.30657 11.49438 12.29222 14.46426 14.51815 14.57364 14.86446 15.08226 24.01905 24.33300 24.42214 24.43358 24.45703 24.51309 24.54970 24.91292 24.97298 25.00750 25.15075 25.33184 25.39538 25.73045 25.79382 26.02787 26.17638 27.02810 27.21761 28.11221 28.41738 36.19307 36.22460 36.32689 50.28137 216.03371 216.10401 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.461034 -0.352138 -0.805301 0.180813 -0.822870 -0.941922 -0.636101 0.824612 -0.388861 -0.295114 -0.497105 0.280050 -0.417976 0.665705 0.248149 0.708798 -0.234042 0.457562 -0.803573 -0.928916 1.208285 0.137377 0.151143 0.156281 0.172704 0.157869 0.156160 0.154985 0.155472 0.158791 0.151223 0.179930 0.313652 0.247041 0.171890 0.205051 0.170438 0.170975 -0.00000 -0.3212 -1.8107 -0.5880 1.9307 -151.8039 -138.1749 -149.7717 -2.2219 -9.4939 5.1366 -5.2204 8.4086 -3.1882 -2.2219 -9.4939 5.1366 15.8073 15.9318 -5.7065 11.8150 -12.4642 -37.5076 -25.3846 -24.0230 28.1055 -11.4197 -8297.0441 -2233.8396 -880.3095 60.1662 -89.1276 62.1489 64.3474 -20.2696 47.4715 -1634.0385 -1531.6771 -578.7506 35.4091 6.0292 -26.4377 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-06T00:00:00.000 0 Single Point diniconazole_Z CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0813631 RMSD=5.852e-09 Dipole=-0.1382403,0.7188135,0.2030006 Quadrupole=-4.1663004,6.5595124,-2.393212,1.7234072,6.9264356,3.607752 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.4405490634 2.9097823821 0.3717898962 0 -5.4887708942 -0.6647956087 0.0277802047 0 3.4230585389 -0.4855225446 -1.8347707038 0 1.2536970715 -1.1742749955 0.110722511 0 1.8777915437 -2.3263988684 -0.2840071028 0 0.8119721975 -2.6367444586 1.6831646714 0 3.6768967984 0.876311148 0.2434476034 0 2.7846674192 0.4788325735 -0.9767626459 0 2.8970847286 1.8610511444 1.1305793453 0 4.9240903142 1.5820917934 -0.3205806382 0 4.1309664329 -0.3310479657 1.0825620472 0 1.3753976398 0.0393422294 -0.6333094766 0 0.2928831317 0.7606098482 -0.9423745517 0 -1.1123515159 0.3998689493 -0.6874386749 0 0.633170822 -1.3853103336 1.2888241962 0 -2.009391412 1.3145743844 -0.1199208479 0 -1.6204735539 -0.8618881803 -1.0337635376 0 1.580386352 -3.1667341086 0.6897602624 0 -3.347096336 1.0083908887 0.106130539 0 -2.9504606458 -1.1999776488 -0.8220133636 0 -3.7982119059 -0.2558441133 -0.251199799 0 2.6760459135 1.3764782719 -1.5878949161 0 3.551922206 2.2542689751 1.9134144267 0 2.5208544053 2.7074422099 0.5473487564 0 2.0441683909 1.3795111253 1.6167667171 0 5.5766800703 1.9019635871 0.4968233051 0 4.6466888381 2.4686761068 -0.899531854 0 5.4973194988 0.9155143077 -0.9695953266 0 4.8418629378 0.0071610779 1.8421129902 0 4.6355309264 -1.0800013002 0.4671012978 0 3.3032514663 -0.8131297706 1.605302597 0 0.4680101993 1.7227917204 -1.411597515 0 3.281770132 -1.367598051 -1.4539420574 0 0.0873760186 -0.6134607489 1.8064263713 0 -0.9584045798 -1.5872664351 -1.4897947882 0 1.9234775879 -4.1893932211 0.6823423126 0 -4.0124800516 1.7345239101 0.5524809716 0 -3.3204142668 -2.1776908271 -1.1012887196