Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization prothioconazole CONF14 water EM64L-G16RevC.01 10-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 89 89 576 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3OS)] C1[X(C14H15Cl2N3OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 329.1402999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;4;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0S0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8267,-2.4443,1.1002;3.0984,1.5157,-1.5406;-2.4778,2.3726,-1.4369;.1951,1.1761,-.215;-2.4406,-.2899,-1.0808;-3.2875,-1.267,-.6927;-4.4082,.6008,-.6837;-.5484,-.6832,1.0535;-.0914,-.0716,2.3316;-1.5,.1384,1.863;-.04,-.2015,-.3069;-1.0564,-.544,-1.4156;1.2817,-.8801,-.7205;2.4412,-.5129,.1553;3.2911,.5602,-.1047;2.7044,-1.2651,1.3002;-3.1349,.8702,-1.0598;-4.4529,-.6928,-.4655;4.3396,.8876,.7449;3.7431,-.9538,2.161;4.5604,.133,1.8856;.6025,.7553,2.2696;.075,-.7334,3.1708;-2.2954,-.3805,2.3812;-1.7751,1.1167,1.4883;-.9789,-1.5931,-1.6953;-.8251,.0329,-2.312;1.483,-.6059,-1.7579;1.1559,-1.9632,-.7114;-.5568,1.672,-.5962;-2.9934,-2.2271,-.5724;2.0724,-2.1175,1.516;-5.3123,-1.2572,-.1419;4.9825,1.7264,.5149;3.9143,-1.5592,3.0409;5.3761,.3907,2.5476; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2837429/Gau-27630.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2837429/" chk=/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/water/CONF14/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization prothioconazole CONF14 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 18 19 19 20 20 21 8 15 17 11 30 6 12 17 18 31 17 18 9 10 11 10 22 23 24 25 12 13 26 27 14 28 29 15 16 19 20 32 33 21 34 21 35 36 1.7836 1.7354 1.6826 1.4005 0.9781 1.35 1.4466 1.3521 1.319 1.0112 1.3548 1.3127 1.4887 1.4952 1.5301 1.4992 1.0812 1.0816 1.0819 1.0831 1.5426 1.5422 1.0885 1.0908 1.4988 1.0918 1.0904 1.3934 1.3949 1.3887 1.3845 1.0829 1.0779 1.3854 1.0815 1.3874 1.0817 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 12 5 5 18 17 1 1 1 9 10 8 8 10 10 22 8 8 9 9 24 4 4 4 8 8 12 5 5 5 11 11 26 11 11 11 14 14 28 13 13 15 2 2 14 14 14 20 3 3 5 6 6 7 15 15 21 16 16 21 19 19 20 4 5 5 5 6 6 6 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 30 12 17 17 18 31 31 18 9 10 11 11 11 22 23 22 23 23 24 25 24 25 25 8 12 13 12 13 13 11 26 27 26 27 27 14 28 29 28 29 29 15 16 16 14 19 19 20 32 32 5 7 7 7 33 33 21 34 34 21 35 35 20 36 36 110.1305 122.6592 107.1268 130.2074 106.7783 122.612 130.5245 105.9067 115.5367 115.4118 112.7035 122.1331 121.3197 117.5182 117.5128 118.5491 118.2113 114.4337 117.6261 118.0796 118.2879 118.2464 114.3355 107.8866 112.0936 107.8531 110.4961 112.6226 105.9177 115.1591 107.267 107.4723 110.5943 109.4824 106.467 113.4856 107.5979 109.6308 110.5477 109.1342 106.1822 123.4739 119.5653 116.9605 120.7104 117.4037 121.8648 122.0465 118.5511 119.4024 124.2048 127.355 108.439 111.7374 121.8894 126.3731 119.7151 120.1013 120.1833 119.6454 119.9065 120.4479 119.7518 119.6268 120.6179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 30 30 30 12 12 17 17 6 6 6 17 17 17 6 6 12 12 5 5 31 31 18 18 17 17 1 1 11 11 1 1 11 11 1 1 1 9 9 9 10 10 10 22 22 23 23 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 12 12 12 11 11 28 28 29 29 13 13 16 16 13 13 15 15 2 2 14 14 14 14 32 32 15 15 34 34 16 16 35 35 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 11 11 11 6 6 6 6 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 18 18 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 12 13 18 31 18 31 11 26 27 11 26 27 3 7 3 7 7 33 7 33 3 5 6 33 22 23 22 23 24 25 24 25 4 12 13 4 12 13 4 12 13 24 25 24 25 5 26 27 5 26 27 5 26 27 14 28 29 14 28 29 14 28 29 15 16 15 16 15 16 2 19 2 19 20 32 20 32 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 -99.3354 22.5412 138.7541 179.8467 2.8791 0.6929 -176.2747 -100.434 23.1359 137.2804 78.5071 -157.923 -43.7785 178.5586 -1.0824 -0.5085 179.8505 -0.0414 179.8883 176.5979 -3.4724 -178.5826 1.0438 -0.6222 179.4519 145.2612 2.3951 1.6306 -141.2356 -2.0792 -145.8215 140.0386 -3.7038 -177.6238 59.5172 -58.7101 -33.0744 -155.9334 85.8393 39.3332 -83.5258 158.2469 -145.7732 -0.6535 -0.059 145.0607 -77.101 161.1084 44.0988 43.2712 -78.5194 164.471 165.5227 43.7321 -73.2775 52.5056 -70.1301 174.8108 -66.4276 170.9367 55.8776 172.6885 50.0527 -65.0064 -91.0544 88.7278 29.937 -150.2808 146.3656 -33.8522 -3.081 178.6319 177.1315 -1.1556 -178.5312 1.4554 1.265 -178.7484 -178.1985 1.6075 0.1428 179.9487 -0.3571 179.8156 179.6564 -0.1709 0.8149 -179.8589 -178.9909 0.3353 -0.7107 179.9698 179.1156 -0.2038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 597 A 576 A 924 597 2221.6616716019 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 576 RedAO= T EigKep= 1.42D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 8.66D-07 NBFU= 574 Berny optimization. local minimum Step number 17 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00445 0.00524 0.00834 0.01060 0.01491 0.01603 0.01767 0.02051 0.02159 0.02235 0.02238 0.02245 0.02261 0.02268 0.02269 0.02281 0.02350 0.02625 0.02776 0.03088 0.03188 0.03257 0.03323 0.03741 0.04212 0.04310 0.04729 0.05192 0.05288 0.05523 0.06595 0.08181 0.08663 0.09585 0.09683 0.09973 0.10704 0.12291 0.13043 0.14051 0.15851 0.15977 0.15997 0.16004 0.16013 0.16055 0.16128 0.17229 0.18544 0.19193 0.19690 0.20565 0.21437 0.22014 0.22656 0.23559 0.23910 0.24913 0.25165 0.25885 0.26247 0.27016 0.28227 0.28714 0.29536 0.30186 0.31111 0.31849 0.33095 0.34359 0.34729 0.34910 0.35036 0.35178 0.35573 0.35772 0.35791 0.35793 0.35802 0.35814 0.35834 0.35988 0.36275 0.37881 0.38087 0.42126 0.42964 0.44169 0.44787 0.45847 0.46701 0.47333 0.47779 0.48084 0.48718 0.49304 0.50137 0.54303 0.58271 0.60054 0.62101 -9.07687910e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.43756 3.35208 3.21802 2.69260 1.85291 2.58560 2.76250 2.58180 2.51166 1.91722 2.59090 2.50112 2.83184 2.84286 2.91495 2.85700 2.04416 2.04491 2.04515 2.04638 2.93057 2.93326 2.05699 2.05990 2.85139 2.06088 2.06120 2.64638 2.65159 2.63418 2.62741 2.04719 2.03933 2.62984 2.04597 2.63481 2.04805 2.04799 1.92292 2.12680 1.86523 2.28916 1.86629 2.13164 2.28525 1.85003 2.01336 2.00921 1.96861 2.13189 2.12116 2.03259 2.04447 2.06416 2.06311 2.01535 2.04501 2.04221 2.06706 2.06092 2.01153 1.87771 1.93410 1.87532 1.94371 1.97829 1.85426 2.00849 1.86703 1.87335 1.92910 1.89714 1.88446 2.00010 1.86584 1.89580 1.92637 1.90192 1.86919 2.16208 2.08771 2.03339 2.11103 2.03600 2.13577 2.13150 2.06651 2.08516 2.17544 2.21572 1.89200 1.95098 2.12642 2.20577 2.08579 2.09256 2.10482 2.09069 2.09204 2.10045 2.08885 2.08757 2.10669 -1.67364 0.45501 2.47377 3.09650 -0.04405 0.01574 -3.12481 -1.71553 0.43482 2.45368 1.34870 -2.78413 -0.76527 3.11402 -0.02115 0.04108 -3.09410 -0.00450 3.13247 3.13593 -0.01029 -3.11665 0.01833 -0.00856 3.13791 2.53757 0.04790 0.03247 -2.45720 -0.04328 -2.54113 2.43781 -0.06005 -3.08833 1.07218 -1.01757 -0.56867 -2.69134 1.50209 0.69995 -1.42272 2.77071 -2.57639 -0.01061 -0.00369 2.56210 -1.31600 2.85024 0.78497 0.77355 -1.34340 2.87452 2.93537 0.81843 -1.24685 0.92454 -1.21584 3.05577 -1.14759 2.99521 0.98364 2.99548 0.85509 -1.15648 -1.67478 1.47193 0.43252 -2.70395 2.48051 -0.65597 -0.05144 3.12103 3.08518 -0.02553 -3.12059 0.01735 0.02575 -3.11949 -3.10588 0.03014 0.00608 -3.14108 -0.00658 3.13694 3.13870 -0.00096 0.01437 -3.14010 -3.12162 0.00710 -0.01413 3.14048 3.12552 -0.00305 0.00003 -0.00002 0.00002 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00005 -0.00009 0.00001 0.00001 0.00003 0.00002 0.00001 -0.00003 0.00005 0.00004 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00004 0.00000 -0.00000 0.00005 0.00006 -0.00002 -0.00005 0.00003 0.00003 -0.00006 0.00001 -0.00002 -0.00003 -0.00008 0.00006 0.00011 0.00002 0.00007 -0.00002 0.00007 -0.00008 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00010 -0.00002 -0.00006 -0.00005 -0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00002 -0.00004 0.00007 -0.00006 0.00005 -0.00005 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00008 -0.00009 0.00001 -0.00003 -0.00001 0.00004 0.00004 -0.00004 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00008 -0.00006 -0.00001 0.00001 0.00012 0.00011 0.00006 0.00003 0.00003 -0.00002 -0.00007 0.00014 0.00001 0.00021 -0.00014 0.00002 -0.00016 -0.00000 -0.00001 -0.00022 0.00023 0.00006 0.00006 0.00007 0.00015 0.00016 -0.00004 -0.00002 -0.00007 -0.00005 -0.00005 -0.00006 -0.00006 -0.00012 -0.00013 -0.00013 -0.00003 -0.00005 -0.00004 0.00002 0.00005 -0.00007 -0.00004 -0.00001 -0.00000 0.00004 0.00007 0.00008 0.00013 0.00004 0.00005 0.00010 -0.00002 0.00003 0.00005 -0.00010 -0.00004 -0.00003 -0.00005 0.00000 0.00002 0.00001 -0.00001 -0.00004 -0.00007 -0.00009 -0.00012 0.00011 0.00000 0.00013 0.00003 -0.00002 0.00001 -0.00004 -0.00002 -0.00010 -0.00006 0.00001 0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00006 -0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00005 -0.00003 0.00005 0.00006 0.00007 -0.00001 -0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00008 -0.00006 0.00000 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00006 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00007 0.00007 -0.00001 -0.00005 0.00002 0.00004 -0.00005 0.00000 0.00000 0.00002 -0.00006 0.00001 0.00005 0.00004 0.00003 0.00000 0.00001 -0.00005 -0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00005 0.00002 0.00003 -0.00001 0.00001 0.00004 -0.00010 0.00009 -0.00007 0.00006 -0.00004 -0.00002 -0.00002 0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00005 0.00006 -0.00007 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00053 -0.00057 -0.00052 0.00015 -0.00059 0.00005 -0.00070 0.00003 0.00008 -0.00003 0.00017 0.00021 0.00011 -0.00013 0.00020 -0.00025 0.00008 -0.00030 0.00001 0.00054 0.00085 -0.00004 -0.00037 0.00042 0.00009 -0.00001 -0.00003 0.00007 0.00006 -0.00000 0.00002 0.00000 0.00003 -0.00006 -0.00005 -0.00008 -0.00013 -0.00012 -0.00015 -0.00009 -0.00009 -0.00011 0.00001 0.00008 -0.00006 0.00001 0.00008 0.00002 0.00012 0.00008 0.00002 0.00011 0.00008 0.00002 0.00011 0.00006 0.00010 0.00014 0.00006 0.00011 0.00014 0.00008 0.00013 0.00016 -0.00001 -0.00002 -0.00007 -0.00008 -0.00013 -0.00014 0.00010 0.00002 0.00010 0.00002 -0.00002 0.00000 -0.00003 -0.00000 -0.00008 -0.00005 -0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00003 0.00001 3.43761 3.35205 3.21807 2.69266 1.85298 2.58558 2.76250 2.58179 2.51169 1.91721 2.59091 2.50111 2.83182 2.84283 2.91491 2.85699 2.04417 2.04491 2.04516 2.04638 2.93065 2.93321 2.05699 2.05992 2.85142 2.06090 2.06122 2.64636 2.65165 2.63422 2.62740 2.04719 2.03933 2.62983 2.04597 2.63483 2.04806 2.04800 1.92299 2.12686 1.86522 2.28911 1.86631 2.13168 2.28520 1.85004 2.01337 2.00923 1.96855 2.13190 2.12121 2.03264 2.04449 2.06416 2.06312 2.01531 2.04498 2.04219 2.06705 2.06094 2.01155 1.87772 1.93411 1.87530 1.94367 1.97829 1.85430 2.00851 1.86706 1.87334 1.92911 1.89718 1.88436 2.00018 1.86577 1.89586 1.92633 1.90190 1.86917 2.16213 2.08768 2.03336 2.11103 2.03600 2.13577 2.13153 2.06654 2.08512 2.17550 2.21565 1.89202 1.95096 2.12642 2.20579 2.08582 2.09255 2.10481 2.09069 2.09203 2.10047 2.08883 2.08758 2.10670 -1.67417 0.45444 2.47325 3.09665 -0.04465 0.01579 -3.12551 -1.71550 0.43490 2.45365 1.34887 -2.78392 -0.76516 3.11390 -0.02096 0.04083 -3.09402 -0.00480 3.13248 3.13647 -0.00944 -3.11669 0.01796 -0.00814 3.13801 2.53756 0.04787 0.03254 -2.45714 -0.04328 -2.54111 2.43781 -0.06002 -3.08839 1.07213 -1.01766 -0.56879 -2.69146 1.50194 0.69986 -1.42281 2.77059 -2.57638 -0.01053 -0.00375 2.56210 -1.31592 2.85026 0.78508 0.77363 -1.34338 2.87463 2.93545 0.81844 -1.24674 0.92460 -1.21574 3.05591 -1.14753 2.99532 0.98378 2.99556 0.85522 -1.15632 -1.67479 1.47191 0.43245 -2.70403 2.48038 -0.65610 -0.05134 3.12105 3.08529 -0.02551 -3.12061 0.01735 0.02572 -3.11950 -3.10597 0.03010 0.00608 -3.14104 -0.00656 3.13693 3.13869 -0.00100 0.01436 -3.14010 -3.12166 0.00707 -0.01413 3.14047 3.12555 -0.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.000933 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.168974e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 18 19 19 20 20 21 8 15 17 11 30 6 12 17 18 31 17 18 9 10 11 10 22 23 24 25 12 13 26 27 14 28 29 15 16 19 20 32 33 21 34 21 35 36 1.8191 1.7738 1.7029 1.4249 0.9805 1.3682 1.4619 1.3662 1.3291 1.0145 1.371 1.3235 1.4985 1.5044 1.5425 1.5119 1.0817 1.0821 1.0822 1.0829 1.5508 1.5522 1.0885 1.0901 1.5089 1.0906 1.0907 1.4004 1.4032 1.3939 1.3904 1.0833 1.0792 1.3917 1.0827 1.3943 1.0838 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 12 5 5 18 17 1 1 1 9 10 8 8 10 10 22 8 8 9 9 24 4 4 4 8 8 12 5 5 5 11 11 26 11 11 11 14 14 28 13 13 15 2 2 14 14 14 20 3 3 5 6 6 7 15 15 21 16 16 21 19 19 20 4 5 5 5 6 6 6 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 30 12 17 17 18 31 31 18 9 10 11 11 11 22 23 22 23 23 24 25 24 25 25 8 12 13 12 13 13 11 26 27 26 27 27 14 28 29 28 29 29 15 16 16 14 19 19 20 32 32 5 7 7 7 33 33 21 34 34 21 35 35 20 36 36 110.1749 121.8564 106.8698 131.1593 106.9305 122.134 130.9354 105.9991 115.3572 115.1192 112.793 122.1482 121.5336 116.4591 117.1393 118.2675 118.2075 115.4712 117.1707 117.0098 118.4339 118.0823 115.2519 107.5846 110.816 107.4478 111.3664 113.3478 106.2411 115.0779 106.9731 107.335 110.5295 108.6982 107.9718 114.597 106.9049 108.6212 110.3728 108.9722 107.0967 123.8779 119.617 116.5045 120.9531 116.6543 122.3705 122.1262 118.4025 119.471 124.6436 126.9515 108.4037 111.783 121.8349 126.3815 119.507 119.8949 120.5973 119.7875 119.8653 120.3472 119.6825 119.6087 120.7046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 30 30 30 12 12 17 17 6 6 6 17 17 17 6 6 12 12 5 5 31 31 18 18 17 17 1 1 11 11 1 1 11 11 1 1 1 9 9 9 10 10 10 22 22 23 23 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 12 12 12 11 11 28 28 29 29 13 13 16 16 13 13 15 15 2 2 14 14 14 14 32 32 15 15 34 34 16 16 35 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 11 11 11 6 6 6 6 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 18 18 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 12 13 18 31 18 31 11 26 27 11 26 27 3 7 3 7 7 33 7 33 3 5 6 33 22 23 22 23 24 25 24 25 4 12 13 4 12 13 4 12 13 24 25 24 25 5 26 27 5 26 27 5 26 27 14 28 29 14 28 29 14 28 29 15 16 15 16 15 16 2 19 2 19 20 32 20 32 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 -95.8927 26.07 141.7366 177.4162 -2.5241 0.9019 -179.0384 -98.2928 24.9133 140.5854 77.275 -159.5189 -43.8468 178.4204 -1.212 2.3535 -177.279 -0.2576 179.4775 179.6755 -0.5894 -178.5711 1.0505 -0.4902 179.7892 145.3922 2.7445 1.8604 -140.7873 -2.4795 -145.5962 139.6762 -3.4405 -176.9482 61.4315 -58.3027 -32.5823 -154.2026 86.0632 40.1043 -81.5159 158.7498 -147.6163 -0.6076 -0.2113 146.7973 -75.4013 163.3066 44.9752 44.3212 -76.9709 164.6977 168.1845 46.8923 -71.439 52.9723 -69.6628 175.0827 -65.7521 171.6129 56.3583 171.6281 48.9931 -66.2615 -95.958 84.3353 24.7818 -154.9249 142.1226 -37.5841 -2.9471 178.822 176.768 -1.4629 -178.7965 0.9941 1.4756 -178.7338 -177.9541 1.7271 0.3484 -179.9704 -0.3773 179.7334 179.8343 -0.0551 0.8233 -179.9145 -178.8556 0.4066 -0.8098 179.9363 179.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0546046284 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 0 329.1402999999998 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0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 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0.1727307 0.1404685 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= 592 592 592 592 592 MxSgAt= 36 MxSgA2= 36. 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= 576 RedAO= T EigKep= 1.44D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 9.02D-07 NBFU= 574 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= 592 592 592 592 592 MxSgAt= 36 MxSgA2= 36. 1 -1.58248569e-01 -4.39623936e+00 -2.38865324e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001141021 -0.013976831 0.002472691 0.000388142 0.009160242 -0.013252511 0.003970578 0.013816028 -0.003838926 0.002522368 0.014070113 0.000508694 0.009697179 0.001107275 -0.003225469 -0.000965905 -0.013237401 0.001454886 -0.013010481 0.009021647 0.002085492 0.000779544 0.003251139 -0.000633695 0.006775808 0.002572318 0.008146879 -0.009328070 0.004913829 0.002965265 -0.001219854 -0.012526513 -0.002923639 0.004146104 -0.002785782 -0.007623908 0.002860967 -0.003228837 -0.004701587 -0.000707211 -0.002223184 -0.001298145 0.001652879 -0.003402988 0.006187722 -0.002104272 -0.004832256 0.001910518 0.002470902 0.004705025 -0.001501445 -0.013002051 -0.007599474 0.005128978 0.003529946 0.003997061 0.000145739 0.000308099 -0.002909942 0.003660396 0.003703071 0.001266508 0.003054771 0.000267467 0.000386520 -0.001511641 0.000000551 -0.001039946 -0.000015665 -0.000255195 -0.001068937 -0.000328297 0.000802741 -0.000272158 -0.001474445 -0.000279037 -0.000256710 0.001103041 0.000774419 0.001263185 0.000916014 -0.000686754 0.001100333 0.000373242 -0.000675449 0.000085370 0.000947973 -0.002545481 0.001343508 -0.000092255 0.000694262 -0.002395149 -0.000412320 -0.000555952 -0.000265523 0.000067948 -0.000667891 -0.000618233 0.000316577 0.000308253 0.000923544 -0.000796577 0.000289113 -0.000791503 0.001309431 0.001202231 0.000447723 0.000874268 0.014070113 0.004768898 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2100.90009646876 -2100.90009829850 -0.000001829739 -2100.90009829046 0.000000008044 -2100.90009833020 -0.000000039744 -2100.90009833127 -0.000000001069 -2100.90009833125 0.000000000025 -2100.90009833140 -0.000000000157 -2100.90009833146 -0.000000000052 -2100.90009833136 0.000000000091 -2100.90009833 9 2.094764695754e+03 -9.343783792505e+03 2.953358621969e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679772915 LenY= 3679415909 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) PT90595.200S 2021-11-10T14:06:45.000 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 Cl Cl S O N N N 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 -0.510056 0.414288 -0.584183 -0.077837 0.395581 -0.172860 -0.153303 0.445579 -0.263614 -0.417166 0.071027 -0.856215 -1.092977 0.849607 0.105386 -0.394043 -0.113300 0.091569 -0.233972 -0.367028 -0.325919 0.210351 0.205511 0.209911 0.229030 0.257795 0.283404 0.212057 0.196759 0.118289 0.388542 0.166554 0.205157 0.175825 0.161754 0.168495 -0.00000 -101.55417 -101.55098 -88.80242 -19.12832 -14.42828 -14.42701 -14.32931 -10.28771 -10.27121 -10.26269 -10.24754 -10.23947 -10.23353 -10.19834 -10.18495 -10.18123 -10.18050 -10.18012 -10.18002 -10.17953 -10.17800 -9.46896 -9.46602 -7.88994 -7.23333 -7.23018 -7.22396 -7.22350 -7.22096 -7.22076 -5.85446 -5.84754 -5.84563 -1.12584 -1.03979 -0.94063 -0.90622 -0.90176 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2.04572 2.05075 2.08139 2.09466 2.11758 2.12243 2.14444 2.15652 2.17404 2.19993 2.21119 2.23269 2.23802 2.25959 2.26304 2.28783 2.29233 2.30184 2.30903 2.32410 2.32467 2.33467 2.34680 2.36095 2.36617 2.36857 2.40704 2.40989 2.42490 2.43758 2.44631 2.46658 2.47203 2.47851 2.52014 2.53943 2.55158 2.56120 2.56331 2.57458 2.59045 2.59962 2.61536 2.62977 2.64116 2.64336 2.66191 2.67508 2.68887 2.69835 2.70590 2.72134 2.72358 2.72564 2.74946 2.75823 2.76719 2.78021 2.79414 2.79778 2.80063 2.83018 2.83289 2.83845 2.84953 2.86351 2.86746 2.89699 2.90760 2.91278 2.92630 2.93494 2.94402 2.94530 2.96299 2.98126 2.98568 3.00978 3.02140 3.03641 3.05414 3.07774 3.08228 3.09874 3.12407 3.15286 3.16656 3.19184 3.22184 3.23327 3.24896 3.29484 3.30416 3.32670 3.37255 3.38933 3.40429 3.42467 3.50789 3.54673 3.55658 3.57189 3.58411 3.61243 3.66592 3.69792 3.73139 3.75029 3.81035 3.82033 3.84984 3.85890 3.86613 3.89327 3.92293 3.93590 4.00476 4.03790 4.08426 4.11423 4.16196 4.16730 4.22018 4.35320 4.43693 4.45467 4.48157 4.70334 4.83022 4.83761 5.13323 5.20937 5.43156 5.48325 5.70157 8.02453 9.80799 9.91749 17.37561 17.44305 17.58063 23.55282 23.73425 23.76557 23.77231 23.87697 23.91400 23.92567 23.93401 23.93990 23.98511 24.01379 24.07667 24.09456 24.18261 25.91065 26.22182 26.22670 26.25893 26.73856 26.83063 35.46180 35.51064 35.65358 49.99055 189.20267 215.80689 215.93570 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 Cl Cl S O N N N 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 -0.480002 0.388879 -0.570289 -0.067248 0.432469 -0.204887 -0.152144 0.417829 -0.297805 -0.377218 -0.002567 -0.851422 -1.127610 0.927967 0.119681 -0.425322 -0.132010 0.094203 -0.192642 -0.353738 -0.353647 0.211339 0.207749 0.210920 0.232905 0.254306 0.283218 0.206849 0.201221 0.107988 0.394582 0.171433 0.209848 0.179221 0.164304 0.171643 -0.00000 -1.71590657e-01 -4.46796565e+00 -2.42954610e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4361 -11.3564 -6.1753 12.9342 -140.6579 -158.2222 -142.1238 25.7113 26.5592 -5.4607 6.3434 -11.2209 4.8775 25.7113 26.5592 -5.4607 53.4255 -67.0817 -35.5596 25.1514 -156.6763 -41.0601 -5.7019 -17.8820 -11.8532 7.0842 -6760.8771 -2527.7856 -860.9540 604.1071 555.1979 167.6138 -35.7160 69.6101 2.1535 -1624.8499 -1354.0166 -545.2345 -40.2079 90.0101 63.2921 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2100.9000983 3.722E-9 1.622E-5 3.5911001,-6.9024639,3.3113637,26.093136,2.4745583,10.0782324 C01 [X(C14H15Cl2N3O1S1)] -0.3358119 -4.9645194 1.0656604 0.000005132 -0.000031291 0.000005599 -0.000003441 -0.000008993 0.000012683 -0.000004581 0.000015995 -0.000001980 0.000021949 0.000005902 0.000005404 -0.000006559 -0.000037842 0.000016712 0.000030722 0.000005991 0.000005814 0.000003547 0.000001321 0.000030196 -0.000001347 0.000057985 -0.000001007 -0.000020351 -0.000016105 -0.000016088 0.000011962 -0.000008777 0.000006692 0.000025878 -0.000050944 0.000006319 -0.000021207 0.000006096 0.000003914 -0.000030631 0.000006561 0.000029082 0.000013592 0.000026134 -0.000029148 -0.000017979 0.000003758 -0.000034758 0.000005357 -0.000002346 0.000023092 0.000001113 -0.000035300 -0.000036068 -0.000032611 -0.000005119 -0.000014475 0.000010748 -0.000005439 0.000020787 -0.000012704 -0.000006720 -0.000001046 0.000014289 0.000029827 -0.000012966 0.000003862 0.000006545 0.000004136 0.000012117 0.000013463 0.000005907 0.000000360 0.000001072 0.000001319 0.000001157 0.000001055 -0.000000384 0.000001270 -0.000005799 -0.000004853 -0.000000110 -0.000008845 -0.000009151 -0.000000987 0.000001488 -0.000005595 0.000005229 -0.000004199 -0.000000327 -0.000016516 0.000022418 -0.000019776 -0.000009112 -0.000002899 0.000007628 0.000007661 0.000006138 0.000005608 0.000002482 -0.000009430 0.000006933 -0.000002605 0.000008035 -0.000008160 0.000001487 0.000009359 0.000001604 0.000000828 0.000010904 -0.000003648 329.1402999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;4;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0S0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.794,-2.5262,1.1154;3.2356,1.4666,-1.6419;-2.5046,2.4306,-1.4633;.159,1.1823,-.1943;-2.457,-.2694,-1.1174;-3.3122,-1.2538,-.7033;-4.4332,.6345,-.6625;-.5627,-.7226,1.0659;-.1324,-.0951,2.357;-1.5547,.0708,1.8719;-.0499,-.2232,-.3005;-1.0571,-.5465,-1.4344;1.2995,-.8637,-.7227;2.4709,-.4959,.1544;3.3702,.5373,-.137;2.7053,-1.2153,1.3361;-3.1537,.9051,-1.0741;-4.4785,-.6705,-.4462;4.4287,.866,.7084;3.754,-.9054,2.1947;4.6156,.1459,1.8845;.5366,.7517,2.2819;.0491,-.7589,3.1921;-2.3381,-.4818,2.374;-1.8495,1.0353,1.4775;-.996,-1.5975,-1.7111;-.7989,.0476,-2.3111;1.4864,-.5593,-1.7531;1.1847,-1.9484,-.7245;-.6251,1.6669,-.5284;-3.0248,-2.2243,-.6336;2.0405,-2.0349,1.5808;-5.3345,-1.2339,-.108;5.1,1.6732,.4438;3.8986,-1.4828,3.1004;5.4372,.401,2.5436; Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization prothioconazole CONF14 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3OS)] 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 0 329.1402999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;4;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0S0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.794,-2.5262,1.1154;3.2356,1.4666,-1.6419;-2.5046,2.4306,-1.4633;.159,1.1823,-.1943;-2.457,-.2694,-1.1174;-3.3122,-1.2538,-.7033;-4.4332,.6345,-.6625;-.5627,-.7226,1.0659;-.1324,-.0951,2.357;-1.5547,.0708,1.8719;-.0499,-.2232,-.3005;-1.0571,-.5465,-1.4344;1.2995,-.8637,-.7227;2.4709,-.4959,.1544;3.3702,.5373,-.137;2.7053,-1.2153,1.3361;-3.1537,.9051,-1.0741;-4.4785,-.6705,-.4462;4.4287,.866,.7084;3.754,-.9054,2.1947;4.6156,.1459,1.8845;.5366,.7517,2.2819;.0491,-.7589,3.1921;-2.3381,-.4818,2.374;-1.8495,1.0353,1.4775;-.996,-1.5975,-1.7111;-.7989,.0476,-2.3111;1.4864,-.5593,-1.7531;1.1847,-1.9484,-.7245;-.6251,1.6669,-.5284;-3.0248,-2.2243,-.6336;2.0405,-2.0349,1.5808;-5.3345,-1.2339,-.108;5.1,1.6732,.4438;3.8986,-1.4828,3.1004;5.4372,.401,2.5436; Optimization prothioconazole CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/water/CONF14/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 18 19 19 20 20 21 8 15 17 11 30 6 12 17 18 31 17 18 9 10 11 10 22 23 24 25 12 13 26 27 14 28 29 15 16 19 20 32 33 21 34 21 35 36 1.8191 1.7738 1.7029 1.4249 0.9805 1.3682 1.4619 1.3662 1.3291 1.0145 1.371 1.3235 1.4985 1.5044 1.5425 1.5119 1.0817 1.0821 1.0822 1.0829 1.5508 1.5522 1.0885 1.0901 1.5089 1.0906 1.0907 1.4004 1.4032 1.3939 1.3904 1.0833 1.0792 1.3917 1.0827 1.3943 1.0838 1.0838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 6 6 12 5 5 18 17 1 1 1 9 10 8 8 10 10 22 8 8 9 9 24 4 4 4 8 8 12 5 5 5 11 11 26 11 11 11 14 14 28 13 13 15 2 2 14 14 14 20 3 3 5 6 6 7 15 15 21 16 16 21 19 19 20 4 5 5 5 6 6 6 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 30 12 17 17 18 31 31 18 9 10 11 11 11 22 23 22 23 23 24 25 24 25 25 8 12 13 12 13 13 11 26 27 26 27 27 14 28 29 28 29 29 15 16 16 14 19 19 20 32 32 5 7 7 7 33 33 21 34 34 21 35 35 20 36 36 110.1749 121.8564 106.8698 131.1593 106.9305 122.134 130.9354 105.9991 115.3572 115.1192 112.793 122.1482 121.5336 116.4591 117.1393 118.2675 118.2075 115.4712 117.1707 117.0098 118.4339 118.0823 115.2519 107.5846 110.816 107.4478 111.3664 113.3478 106.2411 115.0779 106.9731 107.335 110.5295 108.6982 107.9718 114.597 106.9049 108.6212 110.3728 108.9722 107.0967 123.8779 119.617 116.5045 120.9531 116.6543 122.3705 122.1262 118.4025 119.471 124.6436 126.9515 108.4037 111.783 121.8349 126.3815 119.507 119.8949 120.5973 119.7875 119.8653 120.3472 119.6825 119.6087 120.7046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 30 30 30 12 12 17 17 6 6 6 17 17 17 6 6 12 12 5 5 31 31 18 18 17 17 1 1 11 11 1 1 11 11 1 1 1 9 9 9 10 10 10 22 22 23 23 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 12 12 12 11 11 28 28 29 29 13 13 16 16 13 13 15 15 2 2 14 14 14 14 32 32 15 15 34 34 16 16 35 35 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 11 11 11 6 6 6 6 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 18 18 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 12 13 18 31 18 31 11 26 27 11 26 27 3 7 3 7 7 33 7 33 3 5 6 33 22 23 22 23 24 25 24 25 4 12 13 4 12 13 4 12 13 24 25 24 25 5 26 27 5 26 27 5 26 27 14 28 29 14 28 29 14 28 29 15 16 15 16 15 16 2 19 2 19 20 32 20 32 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 -95.8927 26.07 141.7366 177.4162 -2.5241 0.9019 -179.0384 -98.2928 24.9133 140.5854 77.275 -159.5189 -43.8468 178.4204 -1.212 2.3535 -177.279 -0.2576 179.4775 179.6755 -0.5894 -178.5711 1.0505 -0.4902 179.7892 145.3922 2.7445 1.8604 -140.7873 -2.4795 -145.5962 139.6762 -3.4405 -176.9482 61.4315 -58.3027 -32.5823 -154.2026 86.0632 40.1043 -81.5159 158.7498 -147.6163 -0.6076 -0.2113 146.7973 -75.4013 163.3066 44.9752 44.3212 -76.9709 164.6977 168.1845 46.8923 -71.439 52.9723 -69.6628 175.0827 -65.7521 171.6129 56.3583 171.6281 48.9931 -66.2615 -95.958 84.3353 24.7818 -154.9249 142.1226 -37.5841 -2.9471 178.822 176.768 -1.4629 -178.7965 0.9941 1.4756 -178.7338 -177.9541 1.7271 0.3484 -179.9704 -0.3773 179.7334 179.8343 -0.0551 0.8233 -179.9145 -178.8556 0.4066 -0.8098 179.9363 179.079 -0.1749 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00205 0.00436 0.00510 0.00547 0.00589 0.00981 0.01484 0.01710 0.01743 0.01778 0.01847 0.02010 0.02096 0.02168 0.02347 0.02489 0.02641 0.02699 0.02840 0.03146 0.03156 0.03316 0.03445 0.03563 0.03984 0.04274 0.04290 0.04684 0.04715 0.05191 0.05677 0.05974 0.06494 0.07024 0.07737 0.08251 0.08391 0.08827 0.09791 0.10828 0.11016 0.11331 0.11568 0.11728 0.12095 0.12568 0.12803 0.13835 0.14743 0.15238 0.17136 0.17476 0.18375 0.18953 0.19238 0.19892 0.20002 0.20584 0.20698 0.22328 0.22937 0.23485 0.23829 0.24300 0.24932 0.25879 0.26686 0.26874 0.27397 0.29061 0.30106 0.31403 0.32343 0.33646 0.34151 0.34429 0.34773 0.34880 0.35058 0.35663 0.35748 0.35826 0.35864 0.35943 0.35975 0.36120 0.36183 0.36854 0.37572 0.40296 0.41502 0.41888 0.43117 0.43659 0.45419 0.46123 0.46850 0.47895 0.48855 0.50215 0.55917 0.62427 Angle between quadratic step and forces= 63.05 degrees. 1 2 0.00016914 0.00000003 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.43756 3.35208 3.21802 2.69260 1.85291 2.58560 2.76250 2.58180 2.51166 1.91722 2.59090 2.50112 2.83184 2.84286 2.91495 2.85700 2.04416 2.04491 2.04515 2.04638 2.93057 2.93326 2.05699 2.05990 2.85139 2.06088 2.06120 2.64638 2.65159 2.63418 2.62741 2.04719 2.03933 2.62984 2.04597 2.63481 2.04805 2.04799 1.92292 2.12680 1.86523 2.28916 1.86629 2.13164 2.28525 1.85003 2.01336 2.00921 1.96861 2.13189 2.12116 2.03259 2.04447 2.06416 2.06311 2.01535 2.04501 2.04221 2.06706 2.06092 2.01153 1.87771 1.93410 1.87532 1.94371 1.97829 1.85426 2.00849 1.86703 1.87335 1.92910 1.89714 1.88446 2.00010 1.86584 1.89580 1.92637 1.90192 1.86919 2.16208 2.08771 2.03339 2.11103 2.03600 2.13577 2.13150 2.06651 2.08516 2.17544 2.21572 1.89200 1.95098 2.12642 2.20577 2.08579 2.09256 2.10482 2.09069 2.09204 2.10045 2.08885 2.08757 2.10669 -1.67364 0.45501 2.47377 3.09650 -0.04405 0.01574 -3.12481 -1.71553 0.43482 2.45368 1.34870 -2.78413 -0.76527 3.11402 -0.02115 0.04108 -3.09410 -0.00450 3.13247 3.13593 -0.01029 -3.11665 0.01833 -0.00856 3.13791 2.53757 0.04790 0.03247 -2.45720 -0.04328 -2.54113 2.43781 -0.06005 -3.08833 1.07218 -1.01757 -0.56867 -2.69134 1.50209 0.69995 -1.42272 2.77071 -2.57639 -0.01061 -0.00369 2.56210 -1.31600 2.85024 0.78497 0.77355 -1.34340 2.87452 2.93537 0.81843 -1.24685 0.92454 -1.21584 3.05577 -1.14759 2.99521 0.98364 2.99548 0.85509 -1.15648 -1.67478 1.47193 0.43252 -2.70395 2.48051 -0.65597 -0.05144 3.12103 3.08518 -0.02553 -3.12059 0.01735 0.02575 -3.11949 -3.10588 0.03014 0.00608 -3.14108 -0.00658 3.13694 3.13870 -0.00096 0.01437 -3.14010 -3.12162 0.00710 -0.01413 3.14048 3.12552 -0.00305 0.00003 -0.00002 0.00002 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 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0.00003 -0.00038 0.00004 0.00008 -0.00000 0.00022 0.00026 0.00018 -0.00011 0.00013 -0.00027 -0.00004 -0.00019 0.00001 0.00027 0.00047 0.00000 -0.00024 0.00027 0.00006 0.00005 0.00011 0.00020 0.00025 -0.00011 -0.00010 -0.00012 -0.00011 -0.00002 0.00002 -0.00008 -0.00016 -0.00011 -0.00022 -0.00002 0.00002 -0.00008 0.00003 0.00008 -0.00009 -0.00004 0.00006 -0.00001 0.00008 -0.00001 -0.00008 0.00001 0.00008 0.00002 0.00011 0.00003 0.00010 0.00013 0.00009 0.00015 0.00018 0.00003 0.00010 0.00013 -0.00009 -0.00005 -0.00015 -0.00012 -0.00024 -0.00021 0.00016 0.00007 0.00012 0.00004 -0.00007 -0.00003 -0.00003 0.00001 -0.00010 -0.00005 -0.00002 0.00003 0.00001 -0.00001 -0.00003 -0.00005 -0.00001 0.00001 -0.00005 -0.00004 0.00001 -0.00000 0.00003 0.00001 0.00024 -0.00012 0.00007 0.00012 0.00007 -0.00005 -0.00002 -0.00001 0.00005 -0.00001 0.00002 -0.00001 -0.00006 -0.00005 -0.00008 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00008 -0.00013 0.00001 0.00002 0.00004 0.00003 0.00001 -0.00004 0.00008 0.00008 -0.00004 -0.00001 0.00000 -0.00005 0.00001 0.00006 0.00000 0.00000 0.00007 0.00013 0.00000 -0.00012 0.00002 0.00006 -0.00007 -0.00000 -0.00007 -0.00004 -0.00010 0.00010 0.00015 0.00002 0.00012 -0.00003 0.00013 -0.00014 0.00002 -0.00005 0.00005 -0.00005 0.00002 -0.00004 -0.00001 -0.00005 -0.00002 0.00005 0.00007 0.00001 0.00004 -0.00000 0.00001 0.00003 -0.00009 0.00009 -0.00006 0.00008 -0.00006 -0.00002 -0.00003 0.00005 -0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00008 -0.00010 0.00001 -0.00002 -0.00003 0.00005 0.00005 -0.00006 0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00050 -0.00056 -0.00051 0.00016 -0.00025 0.00003 -0.00038 0.00004 0.00008 -0.00000 0.00022 0.00026 0.00018 -0.00011 0.00013 -0.00027 -0.00004 -0.00019 0.00001 0.00027 0.00047 0.00000 -0.00024 0.00027 0.00006 0.00005 0.00011 0.00020 0.00025 -0.00011 -0.00010 -0.00012 -0.00011 -0.00002 0.00002 -0.00008 -0.00016 -0.00011 -0.00022 -0.00002 0.00002 -0.00008 0.00003 0.00008 -0.00009 -0.00004 0.00006 -0.00001 0.00008 -0.00001 -0.00008 0.00001 0.00008 0.00002 0.00011 0.00003 0.00010 0.00013 0.00009 0.00015 0.00018 0.00003 0.00010 0.00013 -0.00009 -0.00005 -0.00015 -0.00012 -0.00024 -0.00021 0.00016 0.00007 0.00012 0.00004 -0.00007 -0.00003 -0.00003 0.00001 -0.00010 -0.00005 -0.00002 0.00003 0.00001 -0.00001 -0.00003 -0.00005 -0.00001 0.00001 -0.00005 -0.00004 0.00001 -0.00000 0.00003 0.00001 3.43780 3.35196 3.21809 2.69272 1.85298 2.58555 2.76248 2.58179 2.51171 1.91721 2.59092 2.50111 2.83178 2.84280 2.91487 2.85698 2.04418 2.04491 2.04515 2.04639 2.93065 2.93313 2.05700 2.05992 2.85144 2.06091 2.06121 2.64634 2.65167 2.63426 2.62737 2.04718 2.03933 2.62979 2.04598 2.63487 2.04806 2.04799 1.92298 2.12692 1.86523 2.28904 1.86631 2.13170 2.28518 1.85003 2.01329 2.00917 1.96851 2.13199 2.12131 2.03261 2.04458 2.06413 2.06323 2.01521 2.04503 2.04215 2.06711 2.06088 2.01155 1.87767 1.93410 1.87527 1.94369 1.97834 1.85433 2.00850 1.86707 1.87335 1.92911 1.89717 1.88437 2.00019 1.86578 1.89588 1.92631 1.90190 1.86916 2.16213 2.08767 2.03338 2.11105 2.03601 2.13574 2.13153 2.06653 2.08512 2.17552 2.21563 1.89201 1.95096 2.12639 2.20582 2.08584 2.09250 2.10483 2.09068 2.09204 2.10047 2.08883 2.08759 2.10670 -1.67415 0.45445 2.47326 3.09666 -0.04430 0.01577 -3.12519 -1.71550 0.43490 2.45368 1.34892 -2.78387 -0.76509 3.11392 -0.02102 0.04081 -3.09414 -0.00469 3.13248 3.13620 -0.00982 -3.11665 0.01810 -0.00829 3.13797 2.53762 0.04801 0.03267 -2.45695 -0.04338 -2.54123 2.43769 -0.06016 -3.08835 1.07221 -1.01766 -0.56883 -2.69145 1.50187 0.69993 -1.42270 2.77062 -2.57636 -0.01053 -0.00378 2.56206 -1.31595 2.85023 0.78504 0.77354 -1.34347 2.87453 2.93545 0.81844 -1.24674 0.92457 -1.21575 3.05590 -1.14750 2.99536 0.98382 2.99551 0.85519 -1.15635 -1.67487 1.47188 0.43237 -2.70407 2.48027 -0.65617 -0.05128 3.12111 3.08530 -0.02549 -3.12065 0.01732 0.02572 -3.11949 -3.10598 0.03009 0.00606 -3.14105 -0.00658 3.13693 3.13867 -0.00101 0.01436 -3.14009 -3.12167 0.00706 -0.01412 3.14048 3.12555 -0.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.000864 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.472708e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 18 19 19 20 20 21 8 15 17 11 30 6 12 17 18 31 17 18 9 10 11 10 22 23 24 25 12 13 26 27 14 28 29 15 16 19 20 32 33 21 34 21 35 36 1.8191 1.7738 1.7029 1.4249 0.9805 1.3682 1.4619 1.3662 1.3291 1.0145 1.371 1.3235 1.4985 1.5044 1.5425 1.5119 1.0817 1.0821 1.0822 1.0829 1.5508 1.5522 1.0885 1.0901 1.5089 1.0906 1.0907 1.4004 1.4032 1.3939 1.3904 1.0833 1.0792 1.3917 1.0827 1.3943 1.0838 1.0838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 12 5 5 18 17 1 1 1 9 10 8 8 10 10 22 8 8 9 9 24 4 4 4 8 8 12 5 5 5 11 11 26 11 11 11 14 14 28 13 13 15 2 2 14 14 14 20 3 3 5 6 6 7 15 15 21 16 16 21 19 19 20 4 5 5 5 6 6 6 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 30 12 17 17 18 31 31 18 9 10 11 11 11 22 23 22 23 23 24 25 24 25 25 8 12 13 12 13 13 11 26 27 26 27 27 14 28 29 28 29 29 15 16 16 14 19 19 20 32 32 5 7 7 7 33 33 21 34 34 21 35 35 20 36 36 110.1749 121.8564 106.8698 131.1593 106.9305 122.134 130.9354 105.9991 115.3572 115.1192 112.793 122.1482 121.5336 116.4591 117.1393 118.2675 118.2075 115.4712 117.1707 117.0098 118.4339 118.0823 115.2519 107.5846 110.816 107.4478 111.3664 113.3478 106.2411 115.0779 106.9731 107.335 110.5295 108.6982 107.9718 114.597 106.9049 108.6212 110.3728 108.9722 107.0967 123.8779 119.617 116.5045 120.9531 116.6543 122.3705 122.1262 118.4025 119.471 124.6436 126.9515 108.4037 111.783 121.8349 126.3815 119.507 119.8949 120.5973 119.7875 119.8653 120.3472 119.6825 119.6087 120.7046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 30 30 30 12 12 17 17 6 6 6 17 17 17 6 6 12 12 5 5 31 31 18 18 17 17 1 1 11 11 1 1 11 11 1 1 1 9 9 9 10 10 10 22 22 23 23 4 4 4 8 8 8 13 13 13 4 4 4 8 8 8 12 12 12 11 11 28 28 29 29 13 13 16 16 13 13 15 15 2 2 14 14 14 14 32 32 15 15 34 34 16 16 35 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 11 11 11 6 6 6 6 12 12 12 12 12 12 17 17 17 17 18 18 18 18 17 17 18 18 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 12 13 18 31 18 31 11 26 27 11 26 27 3 7 3 7 7 33 7 33 3 5 6 33 22 23 22 23 24 25 24 25 4 12 13 4 12 13 4 12 13 24 25 24 25 5 26 27 5 26 27 5 26 27 14 28 29 14 28 29 14 28 29 15 16 15 16 15 16 2 19 2 19 20 32 20 32 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 -95.8927 26.07 141.7366 177.4162 -2.5241 0.9019 -179.0384 -98.2928 24.9133 140.5854 77.275 -159.5189 -43.8468 178.4204 -1.212 2.3535 -177.279 -0.2576 179.4775 179.6755 -0.5894 -178.5711 1.0505 -0.4902 179.7892 145.3922 2.7445 1.8604 -140.7873 -2.4795 -145.5962 139.6762 -3.4405 -176.9482 61.4315 -58.3027 -32.5823 -154.2026 86.0632 40.1043 -81.5159 158.7498 -147.6163 -0.6076 -0.2113 146.7973 -75.4013 163.3066 44.9752 44.3212 -76.9709 164.6977 168.1845 46.8923 -71.439 52.9723 -69.6628 175.0827 -65.7521 171.6129 56.3583 171.6281 48.9931 -66.2615 -95.958 84.3353 24.7818 -154.9249 142.1226 -37.5841 -2.9471 178.822 176.768 -1.4629 -178.7965 0.9941 1.4756 -178.7338 -177.9541 1.7271 0.3484 -179.9704 -0.3773 179.7334 179.8343 -0.0551 0.8233 -179.9145 -178.8556 0.4066 -0.8098 179.9363 179.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 597 A 576 A 576 924 597 89 89 2194.8090384914 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0538779242 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.307402 0.000000 5.843487 5.823268 0.000000 4.046823 3.412006 3.203644 0.000000 3.583978 5.974467 2.722428 3.130971 0.000000 3.356869 7.152323 3.847697 4.271211 1.368239 0.000000 5.137623 7.775685 2.754392 4.648368 2.220161 2.196334 0.000000 1.819079 5.152856 4.484512 2.395336 2.925931 3.312489 4.450854 0.000000 2.808831 5.456480 5.157610 2.868013 4.183969 4.562820 5.305307 1.498544 0.000000 2.809905 6.102595 4.194582 2.905371 3.141010 3.387523 3.876428 1.504375 1.511861 0.000000 2.804018 3.930567 3.797381 1.424861 2.542386 3.444903 4.481034 1.542525 2.661768 2.658910 0.000000 3.238895 4.745837 3.310455 2.450647 1.461854 2.473951 3.659017 2.554876 3.928560 3.400068 1.550791 0.000000 3.244257 3.166055 5.086426 2.401229 3.823652 4.628238 5.925495 2.585838 3.482089 3.968769 1.552216 2.482095 0.000000 3.963013 2.768206 5.994747 2.878005 5.094450 5.895349 7.043557 3.175690 3.433534 4.413209 2.576019 3.869630 1.508893 0.000000 5.319235 1.773843 6.313193 3.275815 5.963906 6.941450 7.821632 4.301375 4.346007 5.339243 3.507435 4.739096 2.567807 1.400403 0.000000 3.743251 4.042593 6.947782 3.817587 5.793414 6.353820 7.640250 3.315885 3.217024 4.481987 3.354634 4.720025 2.517594 1.403162 2.384076 0.000000 4.704938 6.438949 1.702902 3.438699 1.366231 2.196273 1.371047 3.733973 4.679825 3.454235 3.391883 2.575378 4.804446 5.925208 6.601063 6.680738 0.000000 4.411187 8.093437 3.814090 5.000259 2.167437 1.329113 1.323535 4.198002 5.203630 3.804214 4.453512 3.563392 5.787818 6.977522 7.947091 7.421598 2.152165 0.000000 6.240927 2.703350 7.431954 4.375482 7.213541 8.149125 8.970229 5.250238 4.944161 6.147068 4.718229 6.056461 3.851176 2.448365 1.393949 2.774180 7.789124 9.112166 0.000000 4.947306 4.540396 7.979937 4.794745 7.067614 7.645348 8.807055 4.465519 3.973221 5.407284 4.600090 6.037072 3.812798 2.444770 2.768706 1.390363 7.853568 8.648901 2.408819 0.000000 6.082419 4.010521 8.192965 5.025616 7.694552 8.456188 9.413107 5.314050 4.777545 6.170770 5.165016 6.608687 4.337433 2.829296 2.406387 2.408986 8.348141 9.423483 1.391652 1.394280 0.000000 3.724992 4.815817 5.108204 2.541532 4.643184 5.267492 5.777652 2.204600 1.081722 2.237157 2.821815 4.246885 3.495513 3.134393 3.731808 3.076811 4.990376 5.883526 4.199703 3.620091 4.142907 0.000000 2.854246 6.202779 6.194083 3.904847 5.009185 5.168886 6.073702 2.212695 1.082118 2.236800 3.534770 4.761666 4.110925 3.893865 4.877794 3.272374 5.588090 5.808972 5.290567 3.839582 4.835504 1.829730 0.000000 2.854533 7.140738 4.820224 3.949798 3.499909 3.318857 3.854306 2.218408 2.239449 1.082249 3.529245 4.018640 4.792433 5.296599 6.318909 5.201078 3.804996 3.545512 7.097916 6.109432 6.999175 3.129479 2.538651 0.000000 3.732238 5.981220 3.320295 2.617369 2.967261 3.483571 3.378670 2.217091 2.236017 1.082899 2.825476 3.407231 4.285190 4.770885 5.486335 5.082432 2.868507 3.677196 6.327385 5.973236 6.538709 2.533936 3.124656 1.828620 0.000000 2.982023 5.224947 4.308451 3.370752 2.061775 2.549242 4.230296 2.943638 4.421753 3.991612 2.184897 1.088512 2.604756 4.088173 5.108707 4.809440 3.365162 3.819282 6.430386 6.188432 6.888985 4.879648 5.082947 4.442299 4.222184 0.000000 4.285543 4.328757 3.050729 2.585731 2.067564 3.255121 4.033682 3.471816 4.717570 4.250806 2.162642 1.090052 2.785081 4.131054 4.727318 5.213050 2.794757 4.187253 6.092141 6.476042 6.850501 4.834732 5.626243 4.959836 4.053752 1.762180 0.000000 4.158981 2.678900 4.995089 2.687900 4.004777 4.960939 6.136387 3.488840 4.441638 4.773390 2.140842 2.563383 1.090573 2.147518 2.713500 3.385120 4.912766 6.107345 4.092370 4.565866 4.849900 4.347594 5.153665 5.627214 4.909910 2.691060 2.429385 0.000000 2.763035 4.087797 5.773354 3.336788 4.029300 4.550280 6.183457 2.785925 3.829449 4.280463 2.163404 2.737659 1.090741 2.129932 3.361597 2.663779 5.204390 5.812225 4.527423 4.026317 4.792131 4.092507 4.247847 4.915475 4.791363 2.419037 3.230403 1.754558 0.000000 4.507044 4.023079 2.233707 0.980516 2.729800 3.972626 3.947768 2.873290 3.416580 3.028720 1.988800 2.430378 3.185268 3.837937 4.170361 4.782815 2.696571 4.507595 5.264233 5.762727 5.966680 3.175702 4.492371 3.996912 2.433472 3.491805 2.414621 3.303673 4.047742 0.000000 2.850767 7.336969 4.756757 4.683381 2.092389 1.014547 3.187023 3.347463 4.673646 3.702205 3.600719 2.706983 4.534108 5.814707 6.983434 6.142560 3.162866 2.136089 8.179517 7.462596 8.386561 5.480826 5.121717 3.543143 4.057424 2.381058 3.595812 4.937141 4.219430 4.572814 0.000000 2.914123 4.906647 7.061521 4.128123 5.534001 5.871883 7.352991 2.960339 3.014393 4.176587 3.345346 4.571900 2.688281 2.142093 3.366818 1.083329 6.532346 6.961890 3.857470 2.142143 3.388178 3.243188 2.861839 4.713137 4.956690 4.499796 5.248416 3.687737 2.460592 5.025748 5.531398 0.000000 4.876812 9.115472 4.824289 6.001991 3.198312 2.108149 2.147274 4.940637 5.868118 4.461979 5.383815 4.530775 6.672669 7.844623 8.883103 8.168444 3.203864 1.079168 10.019751 9.381394 10.241039 6.642523 6.332364 3.962857 4.450600 4.639449 5.202686 7.048784 6.587111 5.547020 2.567507 7.608154 0.000000 7.268084 2.805140 7.876522 5.006116 7.957309 8.980450 9.653150 6.179998 5.845045 6.992230 5.538167 6.809149 4.715943 3.420621 2.149348 3.856724 8.427114 9.901105 1.082681 3.395104 2.154700 5.005246 6.243385 7.980906 7.054841 7.245824 6.710307 4.782100 5.459888 5.807073 9.075369 4.939993 10.845901 0.000000 5.200876 5.623931 8.783130 5.651782 7.723764 8.155798 9.384098 4.961854 4.327530 5.801849 5.361283 6.782380 4.664170 3.419248 3.852409 2.146720 8.536010 9.133170 3.394102 1.083784 2.155349 4.119045 3.918115 6.358215 6.481965 6.864446 7.327543 5.498005 4.712972 6.599538 7.901003 2.463027 9.777836 4.296690 0.000000 7.031081 4.847841 9.123961 5.997166 8.727617 9.478070 10.380658 6.280485 5.594750 7.031824 6.211823 7.674567 5.421142 3.913015 3.387761 3.396187 9.335153 10.411945 2.145121 2.159087 1.083752 4.920145 5.549588 7.827124 7.391569 7.967607 7.910872 5.915492 5.855290 6.913190 9.412330 4.289340 11.213093 2.478221 2.495229 0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;4;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0S0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.637,-2.6998,-.7273;2.8732,2.5404,-.6867;-2.7436,2.5175,.8502;.0934,1.0483,.6125;-2.6508,.2645,-.6752;-3.4262,-.84,-.9008;-4.5131,.4325,.5217;-.4084,-1.2834,.391;.2428,-1.6001,1.7029;-1.2412,-1.3176,1.6434;-.1382,.0352,-.3623;-1.3287,.4157,-1.2804;1.114,-.0247,-1.2777;2.4219,-.1869,-.5429;3.2623,.8796,-.2002;2.8541,-1.4691,-.1714;-3.3232,1.0443,.2227;-4.5271,-.6958,-.17;4.4532,.696,.5005;4.0376,-1.6766,.5282;4.8378,-.5883,.8738;.893,-.8397,2.1143;.5631,-2.6216,1.8612;-1.9284,-2.1459,1.7574;-1.595,-.3679,2.0248;-1.3221,-.19,-2.1848;-1.2235,1.4601,-1.5743;1.1207,.8932,-1.8665;.9949,-.8533,-1.9769;-.7344,1.5435,.7888;-3.1361,-1.5845,-1.5259;2.2377,-2.3186,-.4397;-5.3142,-1.4341,-.1749;5.0725,1.5497,.7451;4.3344,-2.6828,.8004;5.7627,-.7329,1.4199; 0.4293988 0.1727307 0.1404685 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= 576 RedAO= T EigKep= 1.44D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 9.02D-07 NBFU= 574 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= 592 592 592 592 592 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2100.90009833139 -2100.90009833117 0.000000000211 -2100.90009833 2 2.094764695634e+03 -9.343783790441e+03 2.953358620025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679772915 LenY= 3679415909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.32D-14 1.00D-09 XBig12= 2.91D+02 6.71D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.32D-14 1.00D-09 XBig12= 4.54D+01 9.33D-01. 108 vectors produced by pass 2 Test12= 4.32D-14 1.00D-09 XBig12= 5.83D-01 9.62D-02. 108 vectors produced by pass 3 Test12= 4.32D-14 1.00D-09 XBig12= 3.80D-03 7.17D-03. 108 vectors produced by pass 4 Test12= 4.32D-14 1.00D-09 XBig12= 1.46D-05 2.66D-04. 108 vectors produced by pass 5 Test12= 4.32D-14 1.00D-09 XBig12= 3.03D-08 1.10D-05. 51 vectors produced by pass 6 Test12= 4.32D-14 1.00D-09 XBig12= 4.78D-11 4.34D-07. 3 vectors produced by pass 7 Test12= 4.32D-14 1.00D-09 XBig12= 7.07D-14 2.16D-08. 1 vectors produced by pass 8 Test12= 4.32D-14 1.00D-09 XBig12= 9.43D-17 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 703 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 334.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.081 5.728 376.276 20.480 19.724 278.435 354.283 10.657 415.552 23.908 32.057 304.340 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT56967.600S 2021-11-10T15:06:16.000 -101.55417 -101.55098 -88.80242 -19.12832 -14.42828 -14.42701 -14.32931 -10.28771 -10.27121 -10.26269 -10.24754 -10.23947 -10.23353 -10.19834 -10.18495 -10.18123 -10.18050 -10.18012 -10.18002 -10.17953 -10.17800 -9.46896 -9.46602 -7.88994 -7.23333 -7.23018 -7.22396 -7.22350 -7.22096 -7.22076 -5.85446 -5.84754 -5.84563 -1.12584 -1.03979 -0.94063 -0.90622 -0.90176 -0.89522 -0.83947 -0.81731 -0.80452 -0.77308 -0.74070 -0.73070 -0.71228 -0.67853 -0.65663 -0.61876 -0.61150 -0.60942 -0.59847 -0.58684 -0.56133 -0.53503 -0.52424 -0.51111 -0.50563 -0.49504 -0.48589 -0.47830 -0.47131 -0.45868 -0.43777 -0.43105 -0.43040 -0.41813 -0.40759 -0.39054 -0.38889 -0.38607 -0.38196 -0.36775 -0.36340 -0.35592 -0.34885 -0.34240 -0.33925 -0.33564 -0.32155 -0.31945 -0.31696 -0.31389 -0.28617 -0.28334 -0.25920 -0.25064 -0.23270 -0.22430 -0.04265 -0.02489 -0.02235 -0.00622 0.00169 0.00499 0.01005 0.01264 0.01714 0.02217 0.02816 0.03471 0.03681 0.03860 0.04291 0.05010 0.05068 0.05701 0.05878 0.05989 0.06407 0.07422 0.07495 0.07734 0.07994 0.08178 0.08900 0.09225 0.09866 0.09926 0.09977 0.10721 0.11128 0.11193 0.11604 0.11706 0.12252 0.12590 0.12645 0.12995 0.13379 0.13687 0.14167 0.14505 0.14627 0.14771 0.15005 0.15449 0.15789 0.16129 0.16416 0.16837 0.17073 0.17243 0.17464 0.17750 0.18164 0.18385 0.18783 0.19342 0.19454 0.19735 0.19809 0.20284 0.20409 0.20599 0.20940 0.21291 0.21680 0.21766 0.22107 0.22493 0.22730 0.22888 0.23234 0.23487 0.23816 0.23973 0.24291 0.24655 0.24787 0.25213 0.25646 0.26016 0.26477 0.26939 0.27271 0.27419 0.27905 0.28110 0.28224 0.28758 0.29030 0.29140 0.29244 0.29624 0.29976 0.30639 0.31119 0.31296 0.31784 0.32191 0.32268 0.32820 0.33240 0.33386 0.33800 0.34745 0.34964 0.35185 0.35262 0.35837 0.36123 0.36240 0.37419 0.38408 0.39037 0.39479 0.39918 0.41352 0.41680 0.42531 0.43606 0.44354 0.45753 0.46220 0.46732 0.47024 0.48637 0.48874 0.49868 0.50204 0.50566 0.51589 0.52089 0.52609 0.53636 0.54504 0.54714 0.55256 0.55971 0.56309 0.56837 0.57505 0.58298 0.59131 0.59537 0.60741 0.60979 0.61543 0.62479 0.63201 0.63871 0.64884 0.65577 0.65966 0.66291 0.66666 0.67764 0.67850 0.68568 0.69037 0.69257 0.69835 0.70722 0.71148 0.71646 0.71692 0.72566 0.72617 0.72972 0.73651 0.74025 0.75008 0.75512 0.75817 0.76719 0.77552 0.77991 0.78718 0.79459 0.80139 0.81004 0.81752 0.82703 0.83038 0.83517 0.83818 0.84346 0.85471 0.86594 0.87143 0.87746 0.88484 0.88858 0.89458 0.90296 0.90656 0.91519 0.92118 0.92234 0.93639 0.94472 0.95047 0.95392 0.96311 0.96442 0.97487 0.97798 0.98601 0.98983 0.99822 1.00405 1.00999 1.01719 1.02297 1.03342 1.04094 1.04962 1.05947 1.07132 1.07939 1.08933 1.09702 1.10775 1.11434 1.13067 1.14095 1.14227 1.15355 1.17171 1.18974 1.20693 1.21666 1.22847 1.24129 1.24751 1.26790 1.27653 1.29404 1.29548 1.31315 1.32491 1.33743 1.34529 1.35740 1.36750 1.38216 1.39367 1.40135 1.40888 1.42625 1.43917 1.45412 1.46154 1.47999 1.49949 1.51645 1.51922 1.52688 1.53640 1.53963 1.55715 1.56365 1.57260 1.57485 1.58186 1.58729 1.59917 1.60728 1.61935 1.62619 1.63650 1.65268 1.65930 1.66419 1.67000 1.67525 1.68539 1.70163 1.70903 1.72650 1.73112 1.73428 1.75443 1.76100 1.76289 1.77595 1.78318 1.79007 1.80217 1.80720 1.81179 1.82618 1.83100 1.83611 1.86106 1.87085 1.87421 1.88356 1.89842 1.90960 1.91414 1.92325 1.93796 1.94452 1.94857 1.96177 1.97087 1.97598 1.98942 1.99537 2.00161 2.00739 2.01187 2.01802 2.02828 2.04572 2.05075 2.08139 2.09466 2.11758 2.12243 2.14444 2.15652 2.17404 2.19993 2.21119 2.23269 2.23802 2.25959 2.26304 2.28783 2.29233 2.30184 2.30903 2.32410 2.32467 2.33467 2.34680 2.36095 2.36617 2.36857 2.40704 2.40989 2.42490 2.43758 2.44631 2.46658 2.47203 2.47851 2.52014 2.53943 2.55158 2.56120 2.56331 2.57458 2.59045 2.59962 2.61536 2.62977 2.64116 2.64336 2.66191 2.67508 2.68887 2.69835 2.70590 2.72134 2.72358 2.72564 2.74946 2.75823 2.76719 2.78021 2.79414 2.79778 2.80063 2.83018 2.83289 2.83845 2.84953 2.86351 2.86746 2.89699 2.90760 2.91278 2.92630 2.93494 2.94402 2.94530 2.96299 2.98126 2.98568 3.00978 3.02140 3.03641 3.05414 3.07774 3.08228 3.09874 3.12407 3.15286 3.16656 3.19184 3.22184 3.23327 3.24896 3.29484 3.30416 3.32670 3.37255 3.38933 3.40429 3.42467 3.50789 3.54673 3.55658 3.57189 3.58411 3.61243 3.66592 3.69792 3.73139 3.75029 3.81035 3.82033 3.84984 3.85890 3.86613 3.89327 3.92293 3.93590 4.00476 4.03790 4.08426 4.11423 4.16196 4.16730 4.22018 4.35320 4.43693 4.45467 4.48157 4.70334 4.83022 4.83761 5.13323 5.20937 5.43156 5.48325 5.70157 8.02453 9.80799 9.91749 17.37561 17.44305 17.58063 23.55282 23.73425 23.76557 23.77231 23.87697 23.91400 23.92567 23.93401 23.93990 23.98511 24.01379 24.07667 24.09456 24.18261 25.91065 26.22182 26.22670 26.25893 26.73856 26.83063 35.46180 35.51064 35.65358 49.99055 189.20267 215.80689 215.93570 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 Cl Cl S O N N N 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 -0.480002 0.388879 -0.570289 -0.067248 0.432469 -0.204887 -0.152144 0.417829 -0.297805 -0.377218 -0.002567 -0.851422 -1.127610 0.927966 0.119681 -0.425322 -0.132010 0.094203 -0.192642 -0.353738 -0.353647 0.211339 0.207749 0.210920 0.232905 0.254306 0.283218 0.206849 0.201221 0.107988 0.394582 0.171433 0.209848 0.179221 0.164304 0.171643 -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 S O N N N C C C C C C C C C C C C C C -0.480002 0.388879 -0.570289 0.040739 0.432469 0.189695 -0.152144 0.417829 0.121283 0.066607 -0.002567 -0.313898 -0.719541 0.927966 0.119681 -0.253889 -0.132010 0.304051 -0.013421 -0.189435 -0.182005 -0.00000 -1.71590785e-01 -4.46796564e+00 -2.42954608e+00 3.48080698e+02 5.72766324e+00 3.76275573e+02 2.04804974e+01 1.97236245e+01 2.78435469e+02 -6.3949 0.0018 0.0018 0.0020 6.7024 11.5178 30.1399 35.6032 52.3125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4861 35.1092 52.1761 59.4365 87.4679 116.0258 125.6659 151.8064 166.0245 174.1072 182.7549 228.6702 271.6151 282.0255 287.3182 306.1452 316.7498 344.6332 352.9250 383.7620 397.9438 417.2042 425.2029 455.9431 459.6959 466.6921 514.8061 529.5115 552.2949 570.7796 583.2599 613.0067 660.7550 684.6987 714.9663 730.3688 741.8605 757.9439 775.7407 784.8503 847.5989 869.9562 890.6855 908.7244 924.7223 928.9498 950.1292 969.0785 974.8865 977.9154 1010.2595 1037.7220 1045.6734 1056.1353 1068.2138 1072.0034 1089.0335 1094.3976 1133.4246 1146.0696 1162.5026 1174.3582 1184.3548 1185.6062 1203.0127 1224.2522 1250.0403 1257.3372 1296.5908 1312.2114 1315.2330 1349.1866 1350.7445 1361.4219 1397.9640 1423.3832 1437.6650 1451.6523 1464.5834 1480.2400 1484.0897 1490.2729 1505.8190 1512.0995 1544.5309 1603.3837 1632.1791 3075.7533 3094.2347 3119.0367 3136.5611 3143.1845 3148.1930 3175.6545 3186.1965 3195.1889 3202.9917 3224.0721 3236.4887 3267.4020 3428.1785 3576.9018 7.3980 10.6294 6.5244 7.3338 5.9018 8.5446 8.2791 5.5552 6.2834 7.2359 7.3644 7.2096 5.5057 5.7996 4.5668 3.4747 5.0084 2.8735 1.4311 6.2345 5.6774 6.2243 4.9861 2.9213 2.4261 2.5647 3.8863 8.4709 1.2120 2.9332 5.8964 2.8072 4.1850 5.6527 7.3559 2.2282 5.8812 2.1043 1.5200 1.2601 4.3451 2.6823 1.5581 2.1570 1.3875 3.1528 1.6574 3.7585 2.7454 1.4711 1.3120 4.2925 4.0100 2.2812 1.5263 2.1681 2.5447 1.4133 6.1291 1.7484 2.4514 1.6196 1.2145 1.2008 1.7678 2.4656 2.3526 1.8947 2.1060 1.8364 3.7186 5.7767 1.9374 1.3476 1.4082 1.4132 1.6190 1.0920 2.0891 1.3671 1.3372 1.1102 2.3714 2.6936 2.3266 5.4715 6.1282 1.0601 1.0612 1.1037 1.0545 1.0550 1.1073 1.0869 1.0903 1.0945 1.0972 1.1202 1.1171 1.1028 1.0711 1.0853 0.0038 0.0077 0.0105 0.0153 0.0266 0.0678 0.0770 0.0754 0.1020 0.1292 0.1449 0.2221 0.2393 0.2718 0.2221 0.1919 0.2961 0.2011 0.1050 0.5410 0.5297 0.6383 0.5311 0.3578 0.3021 0.3291 0.6068 1.3994 0.2178 0.5630 1.1819 0.6215 1.0765 1.5614 2.2154 0.7003 1.9071 0.7123 0.5389 0.4573 1.8392 1.1961 0.7283 1.0495 0.6990 1.6030 0.8815 2.0796 1.5373 0.8289 0.7890 2.7235 2.5834 1.4992 1.0261 1.4680 1.7782 0.9973 4.6391 1.3530 1.9519 1.3160 1.0037 0.9945 1.5073 2.1773 2.1660 1.7648 2.0860 1.8630 3.7900 6.1955 2.0827 1.4717 1.6215 1.6869 1.9716 1.3559 2.6402 1.7648 1.7353 1.4527 3.1681 3.6287 3.2701 8.2877 9.6187 5.9091 5.9863 6.3264 6.1120 6.1412 6.4657 6.4584 6.5213 6.5837 6.6321 6.8603 6.8946 6.9369 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Gaussian 16 10-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3OS)] 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 0 329.1402999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/water/CONF14/ #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 prothioconazole CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 597 A 576 A 576 924 597 89 89 2194.8090384914 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0538779242 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.307402 0.000000 5.843487 5.823268 0.000000 4.046823 3.412006 3.203644 0.000000 3.583978 5.974467 2.722428 3.130971 0.000000 3.356869 7.152323 3.847697 4.271211 1.368239 0.000000 5.137623 7.775685 2.754392 4.648368 2.220161 2.196334 0.000000 1.819079 5.152856 4.484512 2.395336 2.925931 3.312489 4.450854 0.000000 2.808831 5.456480 5.157610 2.868013 4.183969 4.562820 5.305307 1.498544 0.000000 2.809905 6.102595 4.194582 2.905371 3.141010 3.387523 3.876428 1.504375 1.511861 0.000000 2.804018 3.930567 3.797381 1.424861 2.542386 3.444903 4.481034 1.542525 2.661768 2.658910 0.000000 3.238895 4.745837 3.310455 2.450647 1.461854 2.473951 3.659017 2.554876 3.928560 3.400068 1.550791 0.000000 3.244257 3.166055 5.086426 2.401229 3.823652 4.628238 5.925495 2.585838 3.482089 3.968769 1.552216 2.482095 0.000000 3.963013 2.768206 5.994747 2.878005 5.094450 5.895349 7.043557 3.175690 3.433534 4.413209 2.576019 3.869630 1.508893 0.000000 5.319235 1.773843 6.313193 3.275815 5.963906 6.941450 7.821632 4.301375 4.346007 5.339243 3.507435 4.739096 2.567807 1.400403 0.000000 3.743251 4.042593 6.947782 3.817587 5.793414 6.353820 7.640250 3.315885 3.217024 4.481987 3.354634 4.720025 2.517594 1.403162 2.384076 0.000000 4.704938 6.438949 1.702902 3.438699 1.366231 2.196273 1.371047 3.733973 4.679825 3.454235 3.391883 2.575378 4.804446 5.925208 6.601063 6.680738 0.000000 4.411187 8.093437 3.814090 5.000259 2.167437 1.329113 1.323535 4.198002 5.203630 3.804214 4.453512 3.563392 5.787818 6.977522 7.947091 7.421598 2.152165 0.000000 6.240927 2.703350 7.431954 4.375482 7.213541 8.149125 8.970229 5.250238 4.944161 6.147068 4.718229 6.056461 3.851176 2.448365 1.393949 2.774180 7.789124 9.112166 0.000000 4.947306 4.540396 7.979937 4.794745 7.067614 7.645348 8.807055 4.465519 3.973221 5.407284 4.600090 6.037072 3.812798 2.444770 2.768706 1.390363 7.853568 8.648901 2.408819 0.000000 6.082419 4.010521 8.192965 5.025616 7.694552 8.456188 9.413107 5.314050 4.777545 6.170770 5.165016 6.608687 4.337433 2.829296 2.406387 2.408986 8.348141 9.423483 1.391652 1.394280 0.000000 3.724992 4.815817 5.108204 2.541532 4.643184 5.267492 5.777652 2.204600 1.081722 2.237157 2.821815 4.246885 3.495513 3.134393 3.731808 3.076811 4.990376 5.883526 4.199703 3.620091 4.142907 0.000000 2.854246 6.202779 6.194083 3.904847 5.009185 5.168886 6.073702 2.212695 1.082118 2.236800 3.534770 4.761666 4.110925 3.893865 4.877794 3.272374 5.588090 5.808972 5.290567 3.839582 4.835504 1.829730 0.000000 2.854533 7.140738 4.820224 3.949798 3.499909 3.318857 3.854306 2.218408 2.239449 1.082249 3.529245 4.018640 4.792433 5.296599 6.318909 5.201078 3.804996 3.545512 7.097916 6.109432 6.999175 3.129479 2.538651 0.000000 3.732238 5.981220 3.320295 2.617369 2.967261 3.483571 3.378670 2.217091 2.236017 1.082899 2.825476 3.407231 4.285190 4.770885 5.486335 5.082432 2.868507 3.677196 6.327385 5.973236 6.538709 2.533936 3.124656 1.828620 0.000000 2.982023 5.224947 4.308451 3.370752 2.061775 2.549242 4.230296 2.943638 4.421753 3.991612 2.184897 1.088512 2.604756 4.088173 5.108707 4.809440 3.365162 3.819282 6.430386 6.188432 6.888985 4.879648 5.082947 4.442299 4.222184 0.000000 4.285543 4.328757 3.050729 2.585731 2.067564 3.255121 4.033682 3.471816 4.717570 4.250806 2.162642 1.090052 2.785081 4.131054 4.727318 5.213050 2.794757 4.187253 6.092141 6.476042 6.850501 4.834732 5.626243 4.959836 4.053752 1.762180 0.000000 4.158981 2.678900 4.995089 2.687900 4.004777 4.960939 6.136387 3.488840 4.441638 4.773390 2.140842 2.563383 1.090573 2.147518 2.713500 3.385120 4.912766 6.107345 4.092370 4.565866 4.849900 4.347594 5.153665 5.627214 4.909910 2.691060 2.429385 0.000000 2.763035 4.087797 5.773354 3.336788 4.029300 4.550280 6.183457 2.785925 3.829449 4.280463 2.163404 2.737659 1.090741 2.129932 3.361597 2.663779 5.204390 5.812225 4.527423 4.026317 4.792131 4.092507 4.247847 4.915475 4.791363 2.419037 3.230403 1.754558 0.000000 4.507044 4.023079 2.233707 0.980516 2.729800 3.972626 3.947768 2.873290 3.416580 3.028720 1.988800 2.430378 3.185268 3.837937 4.170361 4.782815 2.696571 4.507595 5.264233 5.762727 5.966680 3.175702 4.492371 3.996912 2.433472 3.491805 2.414621 3.303673 4.047742 0.000000 2.850767 7.336969 4.756757 4.683381 2.092389 1.014547 3.187023 3.347463 4.673646 3.702205 3.600719 2.706983 4.534108 5.814707 6.983434 6.142560 3.162866 2.136089 8.179517 7.462596 8.386561 5.480826 5.121717 3.543143 4.057424 2.381058 3.595812 4.937141 4.219430 4.572814 0.000000 2.914123 4.906647 7.061521 4.128123 5.534001 5.871883 7.352991 2.960339 3.014393 4.176587 3.345346 4.571900 2.688281 2.142093 3.366818 1.083329 6.532346 6.961890 3.857470 2.142143 3.388178 3.243188 2.861839 4.713137 4.956690 4.499796 5.248416 3.687737 2.460592 5.025748 5.531398 0.000000 4.876812 9.115472 4.824289 6.001991 3.198312 2.108149 2.147274 4.940637 5.868118 4.461979 5.383815 4.530775 6.672669 7.844623 8.883103 8.168444 3.203864 1.079168 10.019751 9.381394 10.241039 6.642523 6.332364 3.962857 4.450600 4.639449 5.202686 7.048784 6.587111 5.547020 2.567507 7.608154 0.000000 7.268084 2.805140 7.876522 5.006116 7.957309 8.980450 9.653150 6.179998 5.845045 6.992230 5.538167 6.809149 4.715943 3.420621 2.149348 3.856724 8.427114 9.901105 1.082681 3.395104 2.154700 5.005246 6.243385 7.980906 7.054841 7.245824 6.710307 4.782100 5.459888 5.807073 9.075369 4.939993 10.845901 0.000000 5.200876 5.623931 8.783130 5.651782 7.723764 8.155798 9.384098 4.961854 4.327530 5.801849 5.361283 6.782380 4.664170 3.419248 3.852409 2.146720 8.536010 9.133170 3.394102 1.083784 2.155349 4.119045 3.918115 6.358215 6.481965 6.864446 7.327543 5.498005 4.712972 6.599538 7.901003 2.463027 9.777836 4.296690 0.000000 7.031081 4.847841 9.123961 5.997166 8.727617 9.478070 10.380658 6.280485 5.594750 7.031824 6.211823 7.674567 5.421142 3.913015 3.387761 3.396187 9.335153 10.411945 2.145121 2.159087 1.083752 4.920145 5.549588 7.827124 7.391569 7.967607 7.910872 5.915492 5.855290 6.913190 9.412330 4.289340 11.213093 2.478221 2.495229 0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;4;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0S0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.637,-2.6998,-.7273;2.8732,2.5404,-.6867;-2.7436,2.5175,.8502;.0934,1.0483,.6125;-2.6508,.2645,-.6752;-3.4262,-.84,-.9008;-4.5131,.4325,.5217;-.4084,-1.2834,.391;.2428,-1.6001,1.7029;-1.2412,-1.3176,1.6434;-.1382,.0352,-.3623;-1.3287,.4157,-1.2804;1.114,-.0247,-1.2777;2.4219,-.1869,-.5429;3.2623,.8796,-.2002;2.8541,-1.4691,-.1714;-3.3232,1.0443,.2227;-4.5271,-.6958,-.17;4.4532,.696,.5005;4.0376,-1.6766,.5282;4.8378,-.5883,.8738;.893,-.8397,2.1143;.5631,-2.6216,1.8612;-1.9284,-2.1459,1.7574;-1.595,-.3679,2.0248;-1.3221,-.19,-2.1848;-1.2235,1.4601,-1.5743;1.1207,.8932,-1.8665;.9949,-.8533,-1.9769;-.7344,1.5435,.7888;-3.1361,-1.5845,-1.5259;2.2377,-2.3186,-.4397;-5.3142,-1.4341,-.1749;5.0725,1.5497,.7451;4.3344,-2.6828,.8004;5.7627,-.7329,1.4199; 0.4293988 0.1727307 0.1404685 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= 576 RedAO= T EigKep= 1.44D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 9.02D-07 NBFU= 574 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= 592 592 592 592 592 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2100.90009833134 -2100.90009833 1 2.094764695717e+03 -9.343783789539e+03 2.953358619040e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679772915 LenY= 3679415909 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. PT599.300S 2021-11-10T15:06:58.000 -101.55417 -101.55098 -88.80242 -19.12832 -14.42828 -14.42701 -14.32931 -10.28771 -10.27121 -10.26269 -10.24754 -10.23947 -10.23353 -10.19834 -10.18495 -10.18123 -10.18050 -10.18012 -10.18002 -10.17953 -10.17800 -9.46896 -9.46602 -7.88994 -7.23333 -7.23018 -7.22396 -7.22350 -7.22096 -7.22076 -5.85446 -5.84754 -5.84563 -1.12584 -1.03979 -0.94063 -0.90622 -0.90176 -0.89522 -0.83947 -0.81731 -0.80452 -0.77308 -0.74070 -0.73070 -0.71228 -0.67853 -0.65663 -0.61876 -0.61150 -0.60942 -0.59847 -0.58684 -0.56133 -0.53503 -0.52424 -0.51111 -0.50563 -0.49504 -0.48589 -0.47830 -0.47131 -0.45868 -0.43777 -0.43105 -0.43040 -0.41813 -0.40759 -0.39054 -0.38889 -0.38607 -0.38196 -0.36775 -0.36340 -0.35592 -0.34885 -0.34240 -0.33925 -0.33564 -0.32155 -0.31945 -0.31696 -0.31389 -0.28617 -0.28334 -0.25920 -0.25064 -0.23270 -0.22430 -0.04265 -0.02489 -0.02235 -0.00622 0.00169 0.00499 0.01005 0.01264 0.01714 0.02217 0.02816 0.03471 0.03681 0.03860 0.04291 0.05010 0.05068 0.05701 0.05878 0.05989 0.06407 0.07422 0.07495 0.07734 0.07994 0.08178 0.08900 0.09225 0.09866 0.09926 0.09977 0.10721 0.11128 0.11193 0.11604 0.11706 0.12252 0.12590 0.12645 0.12995 0.13379 0.13687 0.14167 0.14505 0.14627 0.14771 0.15005 0.15449 0.15789 0.16129 0.16416 0.16837 0.17073 0.17243 0.17464 0.17750 0.18164 0.18385 0.18783 0.19342 0.19454 0.19735 0.19809 0.20284 0.20409 0.20599 0.20940 0.21291 0.21680 0.21766 0.22107 0.22493 0.22730 0.22888 0.23234 0.23487 0.23816 0.23973 0.24291 0.24655 0.24787 0.25213 0.25646 0.26016 0.26477 0.26939 0.27271 0.27419 0.27905 0.28110 0.28224 0.28758 0.29030 0.29140 0.29244 0.29624 0.29976 0.30639 0.31119 0.31296 0.31784 0.32191 0.32268 0.32820 0.33240 0.33386 0.33800 0.34745 0.34964 0.35185 0.35262 0.35837 0.36123 0.36240 0.37419 0.38408 0.39037 0.39479 0.39918 0.41352 0.41680 0.42531 0.43606 0.44354 0.45753 0.46220 0.46732 0.47024 0.48637 0.48874 0.49868 0.50204 0.50566 0.51589 0.52089 0.52609 0.53636 0.54504 0.54714 0.55256 0.55971 0.56309 0.56837 0.57505 0.58298 0.59131 0.59537 0.60741 0.60979 0.61543 0.62479 0.63201 0.63871 0.64884 0.65577 0.65966 0.66291 0.66666 0.67764 0.67850 0.68568 0.69037 0.69257 0.69835 0.70722 0.71148 0.71646 0.71692 0.72566 0.72617 0.72972 0.73651 0.74025 0.75008 0.75512 0.75817 0.76719 0.77552 0.77991 0.78718 0.79459 0.80139 0.81004 0.81752 0.82703 0.83038 0.83517 0.83818 0.84346 0.85471 0.86594 0.87143 0.87746 0.88484 0.88858 0.89458 0.90296 0.90656 0.91519 0.92118 0.92234 0.93639 0.94472 0.95047 0.95392 0.96311 0.96442 0.97487 0.97798 0.98601 0.98983 0.99822 1.00405 1.00999 1.01719 1.02297 1.03342 1.04094 1.04962 1.05947 1.07132 1.07939 1.08933 1.09702 1.10775 1.11434 1.13067 1.14095 1.14227 1.15355 1.17171 1.18974 1.20693 1.21666 1.22847 1.24129 1.24751 1.26790 1.27653 1.29404 1.29548 1.31315 1.32491 1.33743 1.34529 1.35740 1.36750 1.38216 1.39367 1.40135 1.40888 1.42625 1.43917 1.45412 1.46154 1.47999 1.49949 1.51645 1.51922 1.52688 1.53640 1.53963 1.55715 1.56365 1.57260 1.57485 1.58186 1.58729 1.59917 1.60728 1.61935 1.62619 1.63650 1.65268 1.65930 1.66419 1.67000 1.67525 1.68539 1.70163 1.70903 1.72650 1.73112 1.73428 1.75443 1.76100 1.76289 1.77595 1.78318 1.79007 1.80217 1.80720 1.81179 1.82618 1.83100 1.83611 1.86106 1.87085 1.87421 1.88356 1.89842 1.90960 1.91414 1.92325 1.93796 1.94452 1.94857 1.96177 1.97087 1.97598 1.98942 1.99537 2.00161 2.00739 2.01187 2.01802 2.02828 2.04572 2.05075 2.08139 2.09466 2.11758 2.12243 2.14444 2.15652 2.17404 2.19993 2.21119 2.23269 2.23802 2.25959 2.26304 2.28783 2.29233 2.30184 2.30903 2.32410 2.32467 2.33467 2.34680 2.36095 2.36617 2.36857 2.40704 2.40989 2.42490 2.43758 2.44631 2.46658 2.47203 2.47851 2.52014 2.53943 2.55158 2.56120 2.56331 2.57458 2.59045 2.59962 2.61536 2.62977 2.64116 2.64336 2.66191 2.67508 2.68887 2.69835 2.70590 2.72134 2.72358 2.72564 2.74946 2.75823 2.76719 2.78021 2.79414 2.79778 2.80063 2.83018 2.83289 2.83845 2.84953 2.86351 2.86746 2.89699 2.90760 2.91278 2.92630 2.93494 2.94402 2.94530 2.96299 2.98126 2.98568 3.00978 3.02140 3.03641 3.05414 3.07774 3.08228 3.09874 3.12407 3.15286 3.16656 3.19184 3.22184 3.23327 3.24896 3.29484 3.30416 3.32670 3.37255 3.38933 3.40429 3.42467 3.50789 3.54673 3.55658 3.57189 3.58411 3.61243 3.66592 3.69792 3.73139 3.75029 3.81035 3.82033 3.84984 3.85890 3.86613 3.89327 3.92293 3.93590 4.00476 4.03790 4.08426 4.11423 4.16196 4.16730 4.22018 4.35320 4.43693 4.45467 4.48157 4.70334 4.83022 4.83761 5.13323 5.20937 5.43156 5.48325 5.70157 8.02453 9.80799 9.91749 17.37561 17.44305 17.58063 23.55282 23.73425 23.76557 23.77231 23.87697 23.91400 23.92567 23.93401 23.93990 23.98511 24.01379 24.07667 24.09456 24.18261 25.91065 26.22182 26.22670 26.25893 26.73856 26.83063 35.46180 35.51064 35.65358 49.99055 189.20267 215.80689 215.93570 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 Cl Cl S O N N N 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 -0.480002 0.388879 -0.570289 -0.067248 0.432469 -0.204887 -0.152144 0.417829 -0.297805 -0.377218 -0.002567 -0.851422 -1.127610 0.927966 0.119681 -0.425322 -0.132010 0.094203 -0.192642 -0.353738 -0.353647 0.211339 0.207749 0.210920 0.232905 0.254306 0.283218 0.206849 0.201221 0.107988 0.394582 0.171433 0.209848 0.179221 0.164304 0.171643 -0.00000 -0.4361 -11.3564 -6.1753 12.9342 -140.6579 -158.2222 -142.1238 25.7113 26.5592 -5.4607 6.3434 -11.2209 4.8775 25.7113 26.5592 -5.4607 53.4255 -67.0817 -35.5596 25.1514 -156.6763 -41.0601 -5.7019 -17.8820 -11.8532 7.0842 -6760.8770 -2527.7856 -860.9540 604.1071 555.1979 167.6138 -35.7160 69.6101 2.1535 -1624.8499 -1354.0166 -545.2345 -40.2079 90.0101 63.2921 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLEROVIO PAULAPLA 2021-11-10T00:00:00.000 0 Wavefunction prothioconazole CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2100.9000983 RMSD=4.864e-09 Dipole=-0.3358121,-4.9645193,1.0656605 Quadrupole=3.5911011,-6.9024648,3.3113637,26.0931346,2.4745591,10.0782318 PG=C01 [X(C14H15Cl2N3O1S1)] 0 -0.7939659748 -2.5262439645 1.1154444135 0 3.2355730311 1.4666149198 -1.6419474347 0 -2.5045766746 2.4305765482 -1.4633297679 0 0.1590057414 1.1822840302 -0.1943029074 0 -2.4570094535 -0.2693678858 -1.1174224478 0 -3.3122416703 -1.2538225224 -0.7032924605 0 -4.4331657035 0.6344970769 -0.6625065581 0 -0.5626579279 -0.7226105049 1.0659405829 0 -0.1323700416 -0.0950959005 2.3569520583 0 -1.5546613144 0.0708114867 1.8718900612 0 -0.049904227 -0.2231762141 -0.3004536265 0 -1.0571160657 -0.546525014 -1.4344385235 0 1.2994840548 -0.8636999979 -0.7226564633 0 2.4709326538 -0.4959079247 0.1543810473 0 3.3701894896 0.5373156952 -0.1370223751 0 2.705272918 -1.2152997493 1.3360850671 0 -3.1536624674 0.9051040213 -1.0741055694 0 -4.47849929 -0.670461967 -0.4462397721 0 4.4286705615 0.8660282508 0.7083530689 0 3.7539695423 -0.9053673459 2.1947391523 0 4.6156388233 0.1459496997 1.8844588673 0 0.5365642341 0.7516695314 2.2818646627 0 0.0490756816 -0.7588822127 3.1920839468 0 -2.338121196 -0.4817520066 2.3740127745 0 -1.8495138329 1.0352656634 1.4774794206 0 -0.9960145273 -1.59752706 -1.7110593473 0 -0.7988603243 0.0475675791 -2.3111203868 0 1.4863534202 -0.5593128781 -1.7530822329 0 1.1846666452 -1.9483791834 -0.7245137804 0 -0.6251464221 1.6669145113 -0.5284441466 0 -3.0247515329 -2.2242879625 -0.6336386841 0 2.040487521 -2.0349110769 1.5808268161 0 -5.3344916442 -1.2338966497 -0.1079772791 0 5.0999627788 1.6732184087 0.4437599264 0 3.8986327314 -1.482847339 3.1003749229 0 5.4372137829 0.401016933 2.5436043806 Gaussian 16 10-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3OS)] 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 0 329.1402999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;4;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0S0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.794,-2.5262,1.1154;3.2356,1.4666,-1.6419;-2.5046,2.4306,-1.4633;.159,1.1823,-.1943;-2.457,-.2694,-1.1174;-3.3122,-1.2538,-.7033;-4.4332,.6345,-.6625;-.5627,-.7226,1.0659;-.1324,-.0951,2.357;-1.5547,.0708,1.8719;-.0499,-.2232,-.3005;-1.0571,-.5465,-1.4344;1.2995,-.8637,-.7227;2.4709,-.4959,.1544;3.3702,.5373,-.137;2.7053,-1.2153,1.3361;-3.1537,.9051,-1.0741;-4.4785,-.6705,-.4462;4.4287,.866,.7084;3.754,-.9054,2.1947;4.6156,.1459,1.8845;.5366,.7517,2.2819;.0491,-.7589,3.1921;-2.3381,-.4818,2.374;-1.8495,1.0353,1.4775;-.996,-1.5975,-1.7111;-.7989,.0476,-2.3111;1.4864,-.5593,-1.7531;1.1847,-1.9484,-.7245;-.6251,1.6669,-.5284;-3.0248,-2.2243,-.6336;2.0405,-2.0349,1.5808;-5.3345,-1.2339,-.108;5.1,1.6732,.4438;3.8986,-1.4828,3.1004;5.4372,.401,2.5436; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/water/CONF14/ #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 prothioconazole CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 597 A 576 A 576 924 597 89 89 2194.8090384914 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0538779242 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.307402 0.000000 5.843487 5.823268 0.000000 4.046823 3.412006 3.203644 0.000000 3.583978 5.974467 2.722428 3.130971 0.000000 3.356869 7.152323 3.847697 4.271211 1.368239 0.000000 5.137623 7.775685 2.754392 4.648368 2.220161 2.196334 0.000000 1.819079 5.152856 4.484512 2.395336 2.925931 3.312489 4.450854 0.000000 2.808831 5.456480 5.157610 2.868013 4.183969 4.562820 5.305307 1.498544 0.000000 2.809905 6.102595 4.194582 2.905371 3.141010 3.387523 3.876428 1.504375 1.511861 0.000000 2.804018 3.930567 3.797381 1.424861 2.542386 3.444903 4.481034 1.542525 2.661768 2.658910 0.000000 3.238895 4.745837 3.310455 2.450647 1.461854 2.473951 3.659017 2.554876 3.928560 3.400068 1.550791 0.000000 3.244257 3.166055 5.086426 2.401229 3.823652 4.628238 5.925495 2.585838 3.482089 3.968769 1.552216 2.482095 0.000000 3.963013 2.768206 5.994747 2.878005 5.094450 5.895349 7.043557 3.175690 3.433534 4.413209 2.576019 3.869630 1.508893 0.000000 5.319235 1.773843 6.313193 3.275815 5.963906 6.941450 7.821632 4.301375 4.346007 5.339243 3.507435 4.739096 2.567807 1.400403 0.000000 3.743251 4.042593 6.947782 3.817587 5.793414 6.353820 7.640250 3.315885 3.217024 4.481987 3.354634 4.720025 2.517594 1.403162 2.384076 0.000000 4.704938 6.438949 1.702902 3.438699 1.366231 2.196273 1.371047 3.733973 4.679825 3.454235 3.391883 2.575378 4.804446 5.925208 6.601063 6.680738 0.000000 4.411187 8.093437 3.814090 5.000259 2.167437 1.329113 1.323535 4.198002 5.203630 3.804214 4.453512 3.563392 5.787818 6.977522 7.947091 7.421598 2.152165 0.000000 6.240927 2.703350 7.431954 4.375482 7.213541 8.149125 8.970229 5.250238 4.944161 6.147068 4.718229 6.056461 3.851176 2.448365 1.393949 2.774180 7.789124 9.112166 0.000000 4.947306 4.540396 7.979937 4.794745 7.067614 7.645348 8.807055 4.465519 3.973221 5.407284 4.600090 6.037072 3.812798 2.444770 2.768706 1.390363 7.853568 8.648901 2.408819 0.000000 6.082419 4.010521 8.192965 5.025616 7.694552 8.456188 9.413107 5.314050 4.777545 6.170770 5.165016 6.608687 4.337433 2.829296 2.406387 2.408986 8.348141 9.423483 1.391652 1.394280 0.000000 3.724992 4.815817 5.108204 2.541532 4.643184 5.267492 5.777652 2.204600 1.081722 2.237157 2.821815 4.246885 3.495513 3.134393 3.731808 3.076811 4.990376 5.883526 4.199703 3.620091 4.142907 0.000000 2.854246 6.202779 6.194083 3.904847 5.009185 5.168886 6.073702 2.212695 1.082118 2.236800 3.534770 4.761666 4.110925 3.893865 4.877794 3.272374 5.588090 5.808972 5.290567 3.839582 4.835504 1.829730 0.000000 2.854533 7.140738 4.820224 3.949798 3.499909 3.318857 3.854306 2.218408 2.239449 1.082249 3.529245 4.018640 4.792433 5.296599 6.318909 5.201078 3.804996 3.545512 7.097916 6.109432 6.999175 3.129479 2.538651 0.000000 3.732238 5.981220 3.320295 2.617369 2.967261 3.483571 3.378670 2.217091 2.236017 1.082899 2.825476 3.407231 4.285190 4.770885 5.486335 5.082432 2.868507 3.677196 6.327385 5.973236 6.538709 2.533936 3.124656 1.828620 0.000000 2.982023 5.224947 4.308451 3.370752 2.061775 2.549242 4.230296 2.943638 4.421753 3.991612 2.184897 1.088512 2.604756 4.088173 5.108707 4.809440 3.365162 3.819282 6.430386 6.188432 6.888985 4.879648 5.082947 4.442299 4.222184 0.000000 4.285543 4.328757 3.050729 2.585731 2.067564 3.255121 4.033682 3.471816 4.717570 4.250806 2.162642 1.090052 2.785081 4.131054 4.727318 5.213050 2.794757 4.187253 6.092141 6.476042 6.850501 4.834732 5.626243 4.959836 4.053752 1.762180 0.000000 4.158981 2.678900 4.995089 2.687900 4.004777 4.960939 6.136387 3.488840 4.441638 4.773390 2.140842 2.563383 1.090573 2.147518 2.713500 3.385120 4.912766 6.107345 4.092370 4.565866 4.849900 4.347594 5.153665 5.627214 4.909910 2.691060 2.429385 0.000000 2.763035 4.087797 5.773354 3.336788 4.029300 4.550280 6.183457 2.785925 3.829449 4.280463 2.163404 2.737659 1.090741 2.129932 3.361597 2.663779 5.204390 5.812225 4.527423 4.026317 4.792131 4.092507 4.247847 4.915475 4.791363 2.419037 3.230403 1.754558 0.000000 4.507044 4.023079 2.233707 0.980516 2.729800 3.972626 3.947768 2.873290 3.416580 3.028720 1.988800 2.430378 3.185268 3.837937 4.170361 4.782815 2.696571 4.507595 5.264233 5.762727 5.966680 3.175702 4.492371 3.996912 2.433472 3.491805 2.414621 3.303673 4.047742 0.000000 2.850767 7.336969 4.756757 4.683381 2.092389 1.014547 3.187023 3.347463 4.673646 3.702205 3.600719 2.706983 4.534108 5.814707 6.983434 6.142560 3.162866 2.136089 8.179517 7.462596 8.386561 5.480826 5.121717 3.543143 4.057424 2.381058 3.595812 4.937141 4.219430 4.572814 0.000000 2.914123 4.906647 7.061521 4.128123 5.534001 5.871883 7.352991 2.960339 3.014393 4.176587 3.345346 4.571900 2.688281 2.142093 3.366818 1.083329 6.532346 6.961890 3.857470 2.142143 3.388178 3.243188 2.861839 4.713137 4.956690 4.499796 5.248416 3.687737 2.460592 5.025748 5.531398 0.000000 4.876812 9.115472 4.824289 6.001991 3.198312 2.108149 2.147274 4.940637 5.868118 4.461979 5.383815 4.530775 6.672669 7.844623 8.883103 8.168444 3.203864 1.079168 10.019751 9.381394 10.241039 6.642523 6.332364 3.962857 4.450600 4.639449 5.202686 7.048784 6.587111 5.547020 2.567507 7.608154 0.000000 7.268084 2.805140 7.876522 5.006116 7.957309 8.980450 9.653150 6.179998 5.845045 6.992230 5.538167 6.809149 4.715943 3.420621 2.149348 3.856724 8.427114 9.901105 1.082681 3.395104 2.154700 5.005246 6.243385 7.980906 7.054841 7.245824 6.710307 4.782100 5.459888 5.807073 9.075369 4.939993 10.845901 0.000000 5.200876 5.623931 8.783130 5.651782 7.723764 8.155798 9.384098 4.961854 4.327530 5.801849 5.361283 6.782380 4.664170 3.419248 3.852409 2.146720 8.536010 9.133170 3.394102 1.083784 2.155349 4.119045 3.918115 6.358215 6.481965 6.864446 7.327543 5.498005 4.712972 6.599538 7.901003 2.463027 9.777836 4.296690 0.000000 7.031081 4.847841 9.123961 5.997166 8.727617 9.478070 10.380658 6.280485 5.594750 7.031824 6.211823 7.674567 5.421142 3.913015 3.387761 3.396187 9.335153 10.411945 2.145121 2.159087 1.083752 4.920145 5.549588 7.827124 7.391569 7.967607 7.910872 5.915492 5.855290 6.913190 9.412330 4.289340 11.213093 2.478221 2.495229 0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;4;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0S0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.637,-2.6998,-.7273;2.8732,2.5404,-.6867;-2.7436,2.5175,.8502;.0934,1.0483,.6125;-2.6508,.2645,-.6752;-3.4262,-.84,-.9008;-4.5131,.4325,.5217;-.4084,-1.2834,.391;.2428,-1.6001,1.7029;-1.2412,-1.3176,1.6434;-.1382,.0352,-.3623;-1.3287,.4157,-1.2804;1.114,-.0247,-1.2777;2.4219,-.1869,-.5429;3.2623,.8796,-.2002;2.8541,-1.4691,-.1714;-3.3232,1.0443,.2227;-4.5271,-.6958,-.17;4.4532,.696,.5005;4.0376,-1.6766,.5282;4.8378,-.5883,.8738;.893,-.8397,2.1143;.5631,-2.6216,1.8612;-1.9284,-2.1459,1.7574;-1.595,-.3679,2.0248;-1.3221,-.19,-2.1848;-1.2235,1.4601,-1.5743;1.1207,.8932,-1.8665;.9949,-.8533,-1.9769;-.7344,1.5435,.7888;-3.1361,-1.5845,-1.5259;2.2377,-2.3186,-.4397;-5.3142,-1.4341,-.1749;5.0725,1.5497,.7451;4.3344,-2.6828,.8004;5.7627,-.7329,1.4199; 0.4293988 0.1727307 0.1404685 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= 576 RedAO= T EigKep= 1.44D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 9.02D-07 NBFU= 574 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= 592 592 592 592 592 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2100.90009833135 -2100.90009833142 -0.000000000074 -2100.90009833 2 2.094764695682e+03 -9.343783789786e+03 2.953358619322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679772915 LenY= 3679415909 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 4.1440 299.19 0.0008 0.000 88 90 0.69250 -2100.74780786 2 Singlet-A 4.4074 281.31 0.1278 0.000 89 90 0.69794 3 Singlet-A 4.9860 248.66 0.0086 0.000 89 91 0.68622 4 Singlet-A 5.0419 245.91 0.0013 0.000 86 92 0.20294 87 90 -0.17179 87 91 0.26714 89 92 0.58425 5 Singlet-A 5.1144 242.42 0.0177 0.000 86 92 -0.27425 87 90 0.34405 87 91 -0.34600 89 91 0.15117 89 92 0.37700 6 Singlet-A 5.2027 238.31 0.0044 0.000 88 91 0.67451 88 92 -0.17389 7 Singlet-A 5.2364 236.77 0.0141 0.000 86 90 0.25460 86 92 0.16002 87 90 0.55817 87 91 0.26974 8 Singlet-A 5.2878 234.47 0.0003 0.000 88 91 0.17972 88 92 0.68154 9 Singlet-A 5.3258 232.80 0.0156 0.000 89 93 0.68166 89 94 -0.12008 10 Singlet-A 5.4470 227.62 0.0437 0.000 89 93 0.15512 89 94 0.58951 89 95 0.23423 89 97 -0.13786 89 98 0.18968 PT20535.400S 2021-11-10T15:28:28.000 -101.55417 -101.55098 -88.80242 -19.12832 -14.42828 -14.42701 -14.32931 -10.28771 -10.27121 -10.26269 -10.24754 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0.11706 0.12252 0.12590 0.12645 0.12995 0.13379 0.13687 0.14167 0.14505 0.14627 0.14771 0.15005 0.15449 0.15789 0.16129 0.16416 0.16837 0.17073 0.17243 0.17464 0.17750 0.18164 0.18385 0.18783 0.19342 0.19454 0.19735 0.19809 0.20284 0.20409 0.20599 0.20940 0.21291 0.21680 0.21766 0.22107 0.22493 0.22730 0.22888 0.23234 0.23487 0.23816 0.23973 0.24291 0.24655 0.24787 0.25213 0.25646 0.26016 0.26477 0.26939 0.27271 0.27419 0.27905 0.28110 0.28224 0.28758 0.29030 0.29140 0.29244 0.29624 0.29976 0.30639 0.31119 0.31296 0.31784 0.32191 0.32268 0.32820 0.33240 0.33386 0.33800 0.34745 0.34964 0.35185 0.35262 0.35837 0.36123 0.36240 0.37419 0.38408 0.39037 0.39479 0.39918 0.41352 0.41680 0.42531 0.43606 0.44354 0.45753 0.46220 0.46732 0.47024 0.48637 0.48874 0.49868 0.50204 0.50566 0.51589 0.52089 0.52609 0.53636 0.54504 0.54714 0.55256 0.55971 0.56309 0.56837 0.57505 0.58298 0.59131 0.59537 0.60741 0.60979 0.61543 0.62479 0.63201 0.63871 0.64884 0.65577 0.65966 0.66291 0.66666 0.67764 0.67850 0.68568 0.69037 0.69257 0.69835 0.70722 0.71148 0.71646 0.71692 0.72566 0.72617 0.72972 0.73651 0.74025 0.75008 0.75512 0.75817 0.76719 0.77552 0.77991 0.78718 0.79459 0.80139 0.81004 0.81752 0.82703 0.83038 0.83517 0.83818 0.84346 0.85471 0.86594 0.87143 0.87746 0.88484 0.88858 0.89458 0.90296 0.90656 0.91519 0.92118 0.92234 0.93639 0.94472 0.95047 0.95392 0.96311 0.96442 0.97487 0.97798 0.98601 0.98983 0.99822 1.00405 1.00999 1.01719 1.02297 1.03342 1.04094 1.04962 1.05947 1.07132 1.07939 1.08933 1.09702 1.10775 1.11434 1.13067 1.14095 1.14227 1.15355 1.17171 1.18974 1.20693 1.21666 1.22847 1.24129 1.24751 1.26790 1.27653 1.29404 1.29548 1.31315 1.32491 1.33743 1.34529 1.35740 1.36750 1.38216 1.39367 1.40135 1.40888 1.42625 1.43917 1.45412 1.46154 1.47999 1.49949 1.51645 1.51922 1.52688 1.53640 1.53963 1.55715 1.56365 1.57260 1.57485 1.58186 1.58729 1.59917 1.60728 1.61935 1.62619 1.63650 1.65268 1.65930 1.66419 1.67000 1.67525 1.68539 1.70163 1.70903 1.72650 1.73112 1.73428 1.75443 1.76100 1.76289 1.77595 1.78318 1.79007 1.80217 1.80720 1.81179 1.82618 1.83100 1.83611 1.86106 1.87085 1.87421 1.88356 1.89842 1.90960 1.91414 1.92325 1.93796 1.94452 1.94857 1.96177 1.97087 1.97598 1.98942 1.99537 2.00161 2.00739 2.01187 2.01802 2.02828 2.04572 2.05075 2.08139 2.09466 2.11758 2.12243 2.14444 2.15652 2.17404 2.19993 2.21119 2.23269 2.23802 2.25959 2.26304 2.28783 2.29233 2.30184 2.30903 2.32410 2.32467 2.33467 2.34680 2.36095 2.36617 2.36857 2.40704 2.40989 2.42490 2.43758 2.44631 2.46658 2.47203 2.47851 2.52014 2.53943 2.55158 2.56120 2.56331 2.57458 2.59045 2.59962 2.61536 2.62977 2.64116 2.64336 2.66191 2.67508 2.68887 2.69835 2.70590 2.72134 2.72358 2.72564 2.74946 2.75823 2.76719 2.78021 2.79414 2.79778 2.80063 2.83018 2.83289 2.83845 2.84953 2.86351 2.86746 2.89699 2.90760 2.91278 2.92630 2.93494 2.94402 2.94530 2.96299 2.98126 2.98568 3.00978 3.02140 3.03641 3.05414 3.07774 3.08228 3.09874 3.12407 3.15286 3.16656 3.19184 3.22184 3.23327 3.24896 3.29484 3.30416 3.32670 3.37255 3.38933 3.40429 3.42467 3.50789 3.54673 3.55658 3.57189 3.58411 3.61243 3.66592 3.69792 3.73139 3.75029 3.81035 3.82033 3.84984 3.85890 3.86613 3.89327 3.92293 3.93590 4.00476 4.03790 4.08426 4.11423 4.16196 4.16730 4.22018 4.35320 4.43693 4.45467 4.48157 4.70334 4.83022 4.83761 5.13323 5.20937 5.43156 5.48325 5.70157 8.02453 9.80799 9.91749 17.37561 17.44305 17.58063 23.55282 23.73425 23.76557 23.77231 23.87697 23.91400 23.92567 23.93401 23.93990 23.98511 24.01379 24.07667 24.09456 24.18261 25.91065 26.22182 26.22670 26.25893 26.73856 26.83063 35.46180 35.51064 35.65358 49.99055 189.20267 215.80689 215.93570 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 Cl Cl S O N N N 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 -0.480002 0.388879 -0.570289 -0.067248 0.432469 -0.204887 -0.152144 0.417829 -0.297805 -0.377218 -0.002567 -0.851422 -1.127610 0.927966 0.119681 -0.425322 -0.132010 0.094203 -0.192642 -0.353738 -0.353647 0.211339 0.207749 0.210920 0.232905 0.254306 0.283218 0.206849 0.201221 0.107988 0.394582 0.171433 0.209848 0.179221 0.164304 0.171643 -0.00000 -0.4361 -11.3564 -6.1753 12.9342 -140.6579 -158.2222 -142.1238 25.7113 26.5592 -5.4607 6.3434 -11.2209 4.8775 25.7113 26.5592 -5.4607 53.4255 -67.0817 -35.5596 25.1514 -156.6763 -41.0601 -5.7019 -17.8820 -11.8532 7.0842 -6760.8770 -2527.7856 -860.9540 604.1071 555.1979 167.6138 -35.7160 69.6101 2.1535 -1624.8499 -1354.0166 -545.2345 -40.2079 90.0101 63.2921 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLEROVIO PAULAPLA 2021-11-10T00:00:00.000 0 Electronic spectrum prothioconazole CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2100.9000983 RMSD=2.529e-10 PG=C01 [X(C14H15Cl2N3O1S1)] 0 -0.7939659748 -2.5262439645 1.1154444135 0 3.2355730311 1.4666149198 -1.6419474347 0 -2.5045766746 2.4305765482 -1.4633297679 0 0.1590057414 1.1822840302 -0.1943029074 0 -2.4570094535 -0.2693678858 -1.1174224478 0 -3.3122416703 -1.2538225224 -0.7032924605 0 -4.4331657035 0.6344970769 -0.6625065581 0 -0.5626579279 -0.7226105049 1.0659405829 0 -0.1323700416 -0.0950959005 2.3569520583 0 -1.5546613144 0.0708114867 1.8718900612 0 -0.049904227 -0.2231762141 -0.3004536265 0 -1.0571160657 -0.546525014 -1.4344385235 0 1.2994840548 -0.8636999979 -0.7226564633 0 2.4709326538 -0.4959079247 0.1543810473 0 3.3701894896 0.5373156952 -0.1370223751 0 2.705272918 -1.2152997493 1.3360850671 0 -3.1536624674 0.9051040213 -1.0741055694 0 -4.47849929 -0.670461967 -0.4462397721 0 4.4286705615 0.8660282508 0.7083530689 0 3.7539695423 -0.9053673459 2.1947391523 0 4.6156388233 0.1459496997 1.8844588673 0 0.5365642341 0.7516695314 2.2818646627 0 0.0490756816 -0.7588822127 3.1920839468 0 -2.338121196 -0.4817520066 2.3740127745 0 -1.8495138329 1.0352656634 1.4774794206 0 -0.9960145273 -1.59752706 -1.7110593473 0 -0.7988603243 0.0475675791 -2.3111203868 0 1.4863534202 -0.5593128781 -1.7530822329 0 1.1846666452 -1.9483791834 -0.7245137804 0 -0.6251464221 1.6669145113 -0.5284441466 0 -3.0247515329 -2.2242879625 -0.6336386841 0 2.040487521 -2.0349110769 1.5808268161 0 -5.3344916442 -1.2338966497 -0.1079772791 0 5.0999627788 1.6732184087 0.4437599264 0 3.8986327314 -1.482847339 3.1003749229 0 5.4372137829 0.401016933 2.5436043806 Gaussian 16 10-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3OS)] 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 0 329.1402999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;4;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0S0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.794,-2.5262,1.1154;3.2356,1.4666,-1.6419;-2.5046,2.4306,-1.4633;.159,1.1823,-.1943;-2.457,-.2694,-1.1174;-3.3122,-1.2538,-.7033;-4.4332,.6345,-.6625;-.5627,-.7226,1.0659;-.1324,-.0951,2.357;-1.5547,.0708,1.8719;-.0499,-.2232,-.3005;-1.0571,-.5465,-1.4344;1.2995,-.8637,-.7227;2.4709,-.4959,.1544;3.3702,.5373,-.137;2.7053,-1.2153,1.3361;-3.1537,.9051,-1.0741;-4.4785,-.6705,-.4462;4.4287,.866,.7084;3.754,-.9054,2.1947;4.6156,.1459,1.8845;.5366,.7517,2.2819;.0491,-.7589,3.1921;-2.3381,-.4818,2.374;-1.8495,1.0353,1.4775;-.996,-1.5975,-1.7111;-.7989,.0476,-2.3111;1.4864,-.5593,-1.7531;1.1847,-1.9484,-.7245;-.6251,1.6669,-.5284;-3.0248,-2.2243,-.6336;2.0405,-2.0349,1.5808;-5.3345,-1.2339,-.108;5.1,1.6732,.4438;3.8986,-1.4828,3.1004;5.4372,.401,2.5436; oldchk=/home/paulapla/almacen/ADAMA/censo_results/prothioconazole/water/CONF14/ #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 prothioconazole CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1104 A 978 A 978 1431 1104 89 89 2194.8090384914 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0538779242 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.307402 0.000000 5.843487 5.823268 0.000000 4.046823 3.412006 3.203644 0.000000 3.583978 5.974467 2.722428 3.130971 0.000000 3.356869 7.152323 3.847697 4.271211 1.368239 0.000000 5.137623 7.775685 2.754392 4.648368 2.220161 2.196334 0.000000 1.819079 5.152856 4.484512 2.395336 2.925931 3.312489 4.450854 0.000000 2.808831 5.456480 5.157610 2.868013 4.183969 4.562820 5.305307 1.498544 0.000000 2.809905 6.102595 4.194582 2.905371 3.141010 3.387523 3.876428 1.504375 1.511861 0.000000 2.804018 3.930567 3.797381 1.424861 2.542386 3.444903 4.481034 1.542525 2.661768 2.658910 0.000000 3.238895 4.745837 3.310455 2.450647 1.461854 2.473951 3.659017 2.554876 3.928560 3.400068 1.550791 0.000000 3.244257 3.166055 5.086426 2.401229 3.823652 4.628238 5.925495 2.585838 3.482089 3.968769 1.552216 2.482095 0.000000 3.963013 2.768206 5.994747 2.878005 5.094450 5.895349 7.043557 3.175690 3.433534 4.413209 2.576019 3.869630 1.508893 0.000000 5.319235 1.773843 6.313193 3.275815 5.963906 6.941450 7.821632 4.301375 4.346007 5.339243 3.507435 4.739096 2.567807 1.400403 0.000000 3.743251 4.042593 6.947782 3.817587 5.793414 6.353820 7.640250 3.315885 3.217024 4.481987 3.354634 4.720025 2.517594 1.403162 2.384076 0.000000 4.704938 6.438949 1.702902 3.438699 1.366231 2.196273 1.371047 3.733973 4.679825 3.454235 3.391883 2.575378 4.804446 5.925208 6.601063 6.680738 0.000000 4.411187 8.093437 3.814090 5.000259 2.167437 1.329113 1.323535 4.198002 5.203630 3.804214 4.453512 3.563392 5.787818 6.977522 7.947091 7.421598 2.152165 0.000000 6.240927 2.703350 7.431954 4.375482 7.213541 8.149125 8.970229 5.250238 4.944161 6.147068 4.718229 6.056461 3.851176 2.448365 1.393949 2.774180 7.789124 9.112166 0.000000 4.947306 4.540396 7.979937 4.794745 7.067614 7.645348 8.807055 4.465519 3.973221 5.407284 4.600090 6.037072 3.812798 2.444770 2.768706 1.390363 7.853568 8.648901 2.408819 0.000000 6.082419 4.010521 8.192965 5.025616 7.694552 8.456188 9.413107 5.314050 4.777545 6.170770 5.165016 6.608687 4.337433 2.829296 2.406387 2.408986 8.348141 9.423483 1.391652 1.394280 0.000000 3.724992 4.815817 5.108204 2.541532 4.643184 5.267492 5.777652 2.204600 1.081722 2.237157 2.821815 4.246885 3.495513 3.134393 3.731808 3.076811 4.990376 5.883526 4.199703 3.620091 4.142907 0.000000 2.854246 6.202779 6.194083 3.904847 5.009185 5.168886 6.073702 2.212695 1.082118 2.236800 3.534770 4.761666 4.110925 3.893865 4.877794 3.272374 5.588090 5.808972 5.290567 3.839582 4.835504 1.829730 0.000000 2.854533 7.140738 4.820224 3.949798 3.499909 3.318857 3.854306 2.218408 2.239449 1.082249 3.529245 4.018640 4.792433 5.296599 6.318909 5.201078 3.804996 3.545512 7.097916 6.109432 6.999175 3.129479 2.538651 0.000000 3.732238 5.981220 3.320295 2.617369 2.967261 3.483571 3.378670 2.217091 2.236017 1.082899 2.825476 3.407231 4.285190 4.770885 5.486335 5.082432 2.868507 3.677196 6.327385 5.973236 6.538709 2.533936 3.124656 1.828620 0.000000 2.982023 5.224947 4.308451 3.370752 2.061775 2.549242 4.230296 2.943638 4.421753 3.991612 2.184897 1.088512 2.604756 4.088173 5.108707 4.809440 3.365162 3.819282 6.430386 6.188432 6.888985 4.879648 5.082947 4.442299 4.222184 0.000000 4.285543 4.328757 3.050729 2.585731 2.067564 3.255121 4.033682 3.471816 4.717570 4.250806 2.162642 1.090052 2.785081 4.131054 4.727318 5.213050 2.794757 4.187253 6.092141 6.476042 6.850501 4.834732 5.626243 4.959836 4.053752 1.762180 0.000000 4.158981 2.678900 4.995089 2.687900 4.004777 4.960939 6.136387 3.488840 4.441638 4.773390 2.140842 2.563383 1.090573 2.147518 2.713500 3.385120 4.912766 6.107345 4.092370 4.565866 4.849900 4.347594 5.153665 5.627214 4.909910 2.691060 2.429385 0.000000 2.763035 4.087797 5.773354 3.336788 4.029300 4.550280 6.183457 2.785925 3.829449 4.280463 2.163404 2.737659 1.090741 2.129932 3.361597 2.663779 5.204390 5.812225 4.527423 4.026317 4.792131 4.092507 4.247847 4.915475 4.791363 2.419037 3.230403 1.754558 0.000000 4.507044 4.023079 2.233707 0.980516 2.729800 3.972626 3.947768 2.873290 3.416580 3.028720 1.988800 2.430378 3.185268 3.837937 4.170361 4.782815 2.696571 4.507595 5.264233 5.762727 5.966680 3.175702 4.492371 3.996912 2.433472 3.491805 2.414621 3.303673 4.047742 0.000000 2.850767 7.336969 4.756757 4.683381 2.092389 1.014547 3.187023 3.347463 4.673646 3.702205 3.600719 2.706983 4.534108 5.814707 6.983434 6.142560 3.162866 2.136089 8.179517 7.462596 8.386561 5.480826 5.121717 3.543143 4.057424 2.381058 3.595812 4.937141 4.219430 4.572814 0.000000 2.914123 4.906647 7.061521 4.128123 5.534001 5.871883 7.352991 2.960339 3.014393 4.176587 3.345346 4.571900 2.688281 2.142093 3.366818 1.083329 6.532346 6.961890 3.857470 2.142143 3.388178 3.243188 2.861839 4.713137 4.956690 4.499796 5.248416 3.687737 2.460592 5.025748 5.531398 0.000000 4.876812 9.115472 4.824289 6.001991 3.198312 2.108149 2.147274 4.940637 5.868118 4.461979 5.383815 4.530775 6.672669 7.844623 8.883103 8.168444 3.203864 1.079168 10.019751 9.381394 10.241039 6.642523 6.332364 3.962857 4.450600 4.639449 5.202686 7.048784 6.587111 5.547020 2.567507 7.608154 0.000000 7.268084 2.805140 7.876522 5.006116 7.957309 8.980450 9.653150 6.179998 5.845045 6.992230 5.538167 6.809149 4.715943 3.420621 2.149348 3.856724 8.427114 9.901105 1.082681 3.395104 2.154700 5.005246 6.243385 7.980906 7.054841 7.245824 6.710307 4.782100 5.459888 5.807073 9.075369 4.939993 10.845901 0.000000 5.200876 5.623931 8.783130 5.651782 7.723764 8.155798 9.384098 4.961854 4.327530 5.801849 5.361283 6.782380 4.664170 3.419248 3.852409 2.146720 8.536010 9.133170 3.394102 1.083784 2.155349 4.119045 3.918115 6.358215 6.481965 6.864446 7.327543 5.498005 4.712972 6.599538 7.901003 2.463027 9.777836 4.296690 0.000000 7.031081 4.847841 9.123961 5.997166 8.727617 9.478070 10.380658 6.280485 5.594750 7.031824 6.211823 7.674567 5.421142 3.913015 3.387761 3.396187 9.335153 10.411945 2.145121 2.159087 1.083752 4.920145 5.549588 7.827124 7.391569 7.967607 7.910872 5.915492 5.855290 6.913190 9.412330 4.289340 11.213093 2.478221 2.495229 0.000000 C14H15Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;4;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0S0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.637,-2.6998,-.7273;2.8732,2.5404,-.6867;-2.7436,2.5175,.8502;.0934,1.0483,.6125;-2.6508,.2645,-.6752;-3.4262,-.84,-.9008;-4.5131,.4325,.5217;-.4084,-1.2834,.391;.2428,-1.6001,1.7029;-1.2412,-1.3176,1.6434;-.1382,.0352,-.3623;-1.3287,.4157,-1.2804;1.114,-.0247,-1.2777;2.4219,-.1869,-.5429;3.2623,.8796,-.2002;2.8541,-1.4691,-.1714;-3.3232,1.0443,.2227;-4.5271,-.6958,-.17;4.4532,.696,.5005;4.0376,-1.6766,.5282;4.8378,-.5883,.8738;.893,-.8397,2.1143;.5631,-2.6216,1.8612;-1.9284,-2.1459,1.7574;-1.595,-.3679,2.0248;-1.3221,-.19,-2.1848;-1.2235,1.4601,-1.5743;1.1207,.8932,-1.8665;.9949,-.8533,-1.9769;-.7344,1.5435,.7888;-3.1361,-1.5845,-1.5259;2.2377,-2.3186,-.4397;-5.3142,-1.4341,-.1749;5.0725,1.5497,.7451;4.3344,-2.6828,.8004;5.7627,-.7329,1.4199; 0.4293988 0.1727307 0.1404685 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= 978 RedAO= T EigKep= 1.18D-06 NBF= 978 NBsUse= 975 1.00D-06 EigRej= 8.34D-07 NBFU= 975 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= 1091 1090 1091 1091 1091 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2100.90474747256 -2100.96664464451 -0.061897171948 -2100.96627253661 0.000372107899 -2100.96715275094 -0.000880214331 -2100.96717364107 -0.000020890123 -2100.96717772864 -0.000004087570 -2100.96717858135 -0.000000852716 -2100.96717861153 -0.000000030174 -2100.96717861953 -0.000000008003 -2100.96717861960 -0.000000000069 -2100.96717861998 -0.000000000377 -2100.96717862010 -0.000000000124 -2100.96717862 12 2.094466292490e+03 -9.343942829138e+03 2.953748981577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3678036467 LenY= 3676816547 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. PT24778.200S 2021-11-10T15:54:21.000 -101.55229 -101.54907 -88.80132 -19.12751 -14.42623 -14.42485 -14.32768 -10.28449 -10.26855 -10.26036 -10.24547 -10.23761 -10.23080 -10.19674 -10.18330 -10.17969 -10.17885 -10.17851 -10.17823 -10.17799 -10.17658 -9.46720 -9.46433 -7.88819 -7.23086 -7.22783 -7.22257 -7.22211 -7.21957 -7.21941 -5.85221 -5.84613 -5.84428 -1.12102 -1.03658 -0.93678 -0.90299 -0.89866 -0.89249 -0.83720 -0.81508 -0.80236 -0.77058 -0.73886 -0.72760 -0.70964 -0.67545 -0.65458 -0.61761 -0.60984 -0.60731 -0.59577 -0.58474 -0.55915 -0.53318 -0.52218 -0.50951 -0.50364 -0.49334 -0.48395 -0.47648 -0.46963 -0.45728 -0.43594 -0.42952 -0.42871 -0.41658 -0.40616 -0.38977 -0.38750 -0.38505 -0.38066 -0.36662 -0.36254 -0.35439 -0.34777 -0.34138 -0.33848 -0.33500 -0.32061 -0.31840 -0.31591 -0.31315 -0.28529 -0.28251 -0.25878 -0.25007 -0.23165 -0.22363 -0.04193 -0.02513 -0.02310 -0.00724 0.00082 0.00339 0.00903 0.01173 0.01578 0.02129 0.02655 0.03281 0.03542 0.03710 0.04147 0.04798 0.04858 0.05576 0.05747 0.05790 0.06202 0.07216 0.07307 0.07496 0.07836 0.07958 0.08680 0.09020 0.09579 0.09681 0.09825 0.10517 0.10854 0.10904 0.11304 0.11492 0.12060 0.12317 0.12379 0.12703 0.12986 0.13447 0.13748 0.14165 0.14270 0.14500 0.14740 0.15063 0.15367 0.15772 0.16081 0.16326 0.16650 0.16752 0.16977 0.17375 0.17614 0.18035 0.18270 0.18643 0.18845 0.18874 0.19179 0.19363 0.19658 0.19776 0.20226 0.20585 0.20968 0.21123 0.21416 0.21575 0.21924 0.22136 0.22396 0.22773 0.22894 0.23282 0.23317 0.23778 0.23879 0.24186 0.24852 0.24948 0.25341 0.25630 0.25975 0.26259 0.26605 0.26900 0.27097 0.27414 0.27570 0.27905 0.27974 0.28393 0.28425 0.29156 0.29297 0.29774 0.30023 0.30566 0.30729 0.30804 0.31282 0.31586 0.31929 0.32420 0.32573 0.32787 0.33141 0.33491 0.34032 0.34281 0.34601 0.35210 0.35335 0.35950 0.36422 0.36568 0.36876 0.37249 0.37958 0.38512 0.39144 0.39383 0.39451 0.40110 0.40376 0.40666 0.41100 0.41569 0.42022 0.42816 0.43099 0.43399 0.43438 0.43760 0.44360 0.45026 0.45172 0.45466 0.45732 0.46576 0.46754 0.47112 0.47341 0.47753 0.48199 0.48708 0.49258 0.49596 0.49986 0.50198 0.50919 0.51258 0.51868 0.52005 0.52190 0.53245 0.53394 0.53673 0.54675 0.54879 0.55053 0.55602 0.55890 0.56193 0.56706 0.57530 0.57872 0.58006 0.58189 0.58711 0.59159 0.59762 0.59935 0.60510 0.60718 0.61029 0.61771 0.62020 0.62463 0.62598 0.62647 0.63150 0.63531 0.64007 0.64340 0.65047 0.65215 0.65482 0.65824 0.66251 0.66729 0.67178 0.67497 0.68271 0.68517 0.68979 0.69433 0.69843 0.70280 0.70550 0.71269 0.71367 0.72091 0.72672 0.72978 0.73121 0.73664 0.74161 0.74930 0.75270 0.75468 0.75916 0.76223 0.76900 0.77398 0.78056 0.78561 0.79166 0.79774 0.80784 0.80960 0.81920 0.81998 0.82860 0.83428 0.83703 0.84201 0.84647 0.85422 0.86106 0.86881 0.86977 0.88004 0.88085 0.88794 0.90468 0.90997 0.91709 0.92456 0.92610 0.93408 0.94204 0.94881 0.95796 0.96382 0.97161 0.97787 0.98686 0.99029 1.00151 1.00261 1.01035 1.01073 1.02123 1.02345 1.03385 1.03865 1.04362 1.04946 1.05642 1.05742 1.06223 1.06814 1.07751 1.08359 1.08986 1.09608 1.09921 1.10421 1.11170 1.11751 1.11947 1.12535 1.13193 1.13947 1.14116 1.14789 1.15274 1.15406 1.15836 1.17182 1.17431 1.17714 1.18003 1.18192 1.18643 1.19395 1.20028 1.20398 1.20947 1.21214 1.22094 1.22235 1.22525 1.23184 1.23696 1.24330 1.24630 1.25020 1.25218 1.25429 1.25634 1.26555 1.26730 1.27105 1.27812 1.28510 1.28770 1.29855 1.30152 1.30618 1.31387 1.31737 1.32169 1.32904 1.33395 1.33535 1.33879 1.34449 1.34978 1.35442 1.36007 1.36447 1.37348 1.37969 1.38365 1.38837 1.39362 1.39616 1.40280 1.40999 1.41177 1.41592 1.42088 1.42304 1.42965 1.43381 1.44206 1.44735 1.45887 1.46880 1.47053 1.47410 1.47955 1.48198 1.48763 1.49198 1.50167 1.50488 1.51666 1.52058 1.52768 1.53593 1.53940 1.54900 1.55874 1.56308 1.57717 1.58011 1.58786 1.59080 1.59615 1.59970 1.62088 1.62420 1.62791 1.63408 1.64674 1.65321 1.65890 1.66265 1.66981 1.68007 1.69565 1.70853 1.71202 1.71931 1.72918 1.73391 1.74275 1.74545 1.75658 1.76269 1.76806 1.77256 1.78083 1.79171 1.80161 1.80934 1.81712 1.82132 1.82752 1.83261 1.84057 1.86281 1.86449 1.87418 1.88224 1.89650 1.90705 1.91399 1.91879 1.92832 1.93526 1.94150 1.94552 1.95034 1.97295 1.97607 1.97765 1.99238 2.00116 2.00870 2.01764 2.02919 2.03954 2.04727 2.05695 2.05888 2.07108 2.07694 2.08205 2.09065 2.09906 2.11093 2.11682 2.12701 2.13430 2.14084 2.14428 2.15959 2.16614 2.17043 2.19320 2.19798 2.20521 2.21814 2.22926 2.23035 2.23532 2.24124 2.24568 2.25707 2.26738 2.27739 2.28559 2.29298 2.29427 2.30188 2.30879 2.32351 2.33814 2.34597 2.34986 2.35605 2.36038 2.38697 2.38997 2.40329 2.41863 2.42372 2.42570 2.43465 2.45458 2.45964 2.46744 2.47667 2.48285 2.49275 2.49771 2.50553 2.52456 2.52572 2.53793 2.54038 2.56278 2.57541 2.59270 2.59560 2.60689 2.63105 2.64371 2.64979 2.66206 2.67585 2.68948 2.69275 2.70761 2.71784 2.74033 2.76426 2.76756 2.78159 2.79885 2.80315 2.81048 2.81889 2.82345 2.83982 2.85488 2.85809 2.86555 2.88258 2.88981 2.89681 2.90515 2.91533 2.91646 2.92000 2.93141 2.94544 2.94772 2.95051 2.96027 2.98240 2.99010 2.99791 3.00296 3.01244 3.02714 3.02891 3.03887 3.04964 3.05177 3.06141 3.07458 3.08805 3.09436 3.10373 3.11861 3.12159 3.13791 3.14621 3.15148 3.16210 3.17876 3.18313 3.19184 3.20406 3.20860 3.21668 3.22712 3.24101 3.24651 3.25862 3.26905 3.27398 3.27801 3.29398 3.30187 3.30522 3.31486 3.31931 3.32200 3.32599 3.33410 3.34346 3.34699 3.36587 3.37665 3.39355 3.39777 3.40642 3.40932 3.41889 3.42603 3.43523 3.44267 3.45724 3.46230 3.47286 3.48249 3.49067 3.49756 3.50650 3.51804 3.52799 3.53046 3.54337 3.55228 3.57229 3.57756 3.58248 3.59726 3.60178 3.61482 3.62801 3.63723 3.64231 3.65592 3.66392 3.66899 3.67965 3.68929 3.70567 3.71695 3.72866 3.73752 3.75244 3.75377 3.76349 3.78643 3.79044 3.80033 3.81697 3.82002 3.84468 3.85924 3.86162 3.86404 3.87529 3.88865 3.90084 3.91532 3.93843 3.94981 3.96407 3.98952 4.00158 4.00874 4.02561 4.04210 4.06018 4.07246 4.08453 4.09566 4.11865 4.12786 4.14256 4.16247 4.16609 4.17300 4.18296 4.18892 4.19449 4.21018 4.21414 4.22958 4.23605 4.24578 4.25550 4.26336 4.27446 4.30046 4.31082 4.31983 4.32304 4.33458 4.34375 4.35495 4.35607 4.38603 4.38739 4.39000 4.39365 4.40667 4.41576 4.43162 4.44903 4.46171 4.46894 4.48574 4.49293 4.49956 4.51008 4.51315 4.54008 4.54540 4.55288 4.57278 4.58018 4.59497 4.60924 4.63059 4.63526 4.65037 4.66837 4.68450 4.69870 4.70793 4.71447 4.72437 4.73396 4.73488 4.75551 4.77125 4.77464 4.80445 4.80874 4.81451 4.84318 4.86644 4.88246 4.88902 4.90814 4.93198 4.95535 4.96385 4.96808 4.98341 4.99109 5.00577 5.01152 5.04745 5.07897 5.14247 5.18098 5.19536 5.20575 5.20793 5.21268 5.24767 5.24877 5.26324 5.28116 5.29354 5.30038 5.31821 5.33080 5.34646 5.36538 5.38339 5.39476 5.41582 5.42869 5.45169 5.47773 5.49394 5.56170 5.59597 5.60926 5.65631 5.66639 5.69131 5.72055 5.72251 5.74312 5.79459 5.80340 5.80740 5.81906 5.86169 5.86704 5.90144 5.90994 5.92878 5.94448 5.96540 6.00971 6.07923 6.17997 6.20160 6.20382 6.35446 6.49552 6.56916 6.60341 6.68852 7.09808 7.11763 7.14591 7.17434 7.18357 7.19363 7.20180 7.21529 7.26270 7.28773 7.29028 7.29367 7.31481 7.32848 7.33236 7.35970 7.37034 7.39877 7.40754 7.42276 7.43408 7.44224 7.44637 7.46635 7.48792 7.51752 7.52964 7.54794 7.55944 7.58804 7.59226 7.61549 7.62716 7.64820 7.66701 7.70788 7.72490 7.75070 7.76539 7.81158 7.83481 7.86382 7.86602 7.89959 7.90484 7.94220 7.96169 7.96764 7.97288 7.99056 7.99530 8.00212 8.05297 8.10046 8.10501 8.16338 8.19979 8.24271 8.28305 8.31783 8.33356 8.41318 8.42501 8.44473 8.49458 8.56806 8.71329 8.73429 8.78207 8.88682 8.98755 9.36615 10.07562 10.15092 10.19958 10.41846 10.45273 10.50976 10.55584 10.59706 10.65305 10.75464 10.85411 10.89032 10.99991 11.12208 11.30458 11.49355 12.26345 14.51268 14.58255 14.60769 14.89848 15.12106 17.52034 17.72384 18.00070 24.01830 24.36994 24.39951 24.46135 24.53515 24.65691 24.68586 24.73513 24.92510 24.97525 25.11221 25.34683 25.40281 25.77981 26.17950 26.66662 26.86412 27.12635 28.35632 28.72021 36.10742 36.16359 36.30999 50.35785 189.69024 216.10075 216.24837 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 Cl Cl S O N N N 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 -1.240041 -0.406694 -0.632920 -0.812827 -0.143377 -0.496105 -0.922494 1.549990 -0.559707 -0.643465 0.407854 0.281618 -0.182771 0.659191 0.732625 -0.301251 0.477026 0.664148 -0.814829 -0.320866 -0.224331 0.178898 0.174661 0.169033 0.197803 0.183861 0.204424 0.170894 0.160432 0.333294 0.285339 0.168748 0.227695 0.159124 0.156084 0.158939 -0.00000 -0.4232 -11.2575 -6.0892 12.8058 -140.1740 -157.8537 -141.6756 25.4027 26.1937 -5.3356 6.3938 -11.2859 4.8922 25.4027 26.1937 -5.3356 49.9197 -66.6907 -35.5395 24.2986 -154.9228 -41.5871 -5.8167 -17.5267 -11.6113 7.4251 -6746.7587 -2525.5440 -859.0723 597.9645 543.7403 165.8885 -34.9778 68.9479 2.0656 -1623.0968 -1349.9905 -544.7365 -39.3691 89.1786 62.8259 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLEROVIO PAULAPLA 2021-11-10T00:00:00.000 0 Single Point prothioconazoleCONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2100.9671786 RMSD=4.167e-09 Dipole=-0.3310528,-4.9128735,1.0664169 Quadrupole=3.6462341,-6.8366985,3.1904644,25.7395494,2.4491124,10.0581448 PG=C01 [X(C14H15Cl2N3O1S1)] 0 -0.7939659748 -2.5262439645 1.1154444135 0 3.2355730311 1.4666149198 -1.6419474347 0 -2.5045766746 2.4305765482 -1.4633297679 0 0.1590057414 1.1822840302 -0.1943029074 0 -2.4570094535 -0.2693678858 -1.1174224478 0 -3.3122416703 -1.2538225224 -0.7032924605 0 -4.4331657035 0.6344970769 -0.6625065581 0 -0.5626579279 -0.7226105049 1.0659405829 0 -0.1323700416 -0.0950959005 2.3569520583 0 -1.5546613144 0.0708114867 1.8718900612 0 -0.049904227 -0.2231762141 -0.3004536265 0 -1.0571160657 -0.546525014 -1.4344385235 0 1.2994840548 -0.8636999979 -0.7226564633 0 2.4709326538 -0.4959079247 0.1543810473 0 3.3701894896 0.5373156952 -0.1370223751 0 2.705272918 -1.2152997493 1.3360850671 0 -3.1536624674 0.9051040213 -1.0741055694 0 -4.47849929 -0.670461967 -0.4462397721 0 4.4286705615 0.8660282508 0.7083530689 0 3.7539695423 -0.9053673459 2.1947391523 0 4.6156388233 0.1459496997 1.8844588673 0 0.5365642341 0.7516695314 2.2818646627 0 0.0490756816 -0.7588822127 3.1920839468 0 -2.338121196 -0.4817520066 2.3740127745 0 -1.8495138329 1.0352656634 1.4774794206 0 -0.9960145273 -1.59752706 -1.7110593473 0 -0.7988603243 0.0475675791 -2.3111203868 0 1.4863534202 -0.5593128781 -1.7530822329 0 1.1846666452 -1.9483791834 -0.7245137804 0 -0.6251464221 1.6669145113 -0.5284441466 0 -3.0247515329 -2.2242879625 -0.6336386841 0 2.040487521 -2.0349110769 1.5808268161 0 -5.3344916442 -1.2338966497 -0.1079772791 0 5.0999627788 1.6732184087 0.4437599264 0 3.8986327314 -1.482847339 3.1003749229 0 5.4372137829 0.401016933 2.5436043806