Gaussian 16 GINC-BELVIS24 APULGAR Optimization thiencarbazone_methyl CONF5 water EM64L-G16RevC.01 9-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 101 101 650 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C12H14N4O7S2)] C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 376.28099999999984 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.425,.0243,1.8503;3.6027,-1.6141,-1.3865;1.8379,1.358,2.2363;1.5702,-1.0626,2.7919;-5.0947,-1.1872,-1.0394;2.6398,2.7103,-1.5094;-.4855,-1.9578,.7763;-2.2952,1.8287,.9215;.7777,2.2057,-.3815;-.1986,.1862,1.4796;-2.1584,-.4599,.4494;-3.9594,.5789,-.1125;-2.9664,-1.4077,-.1362;2.2113,-.4032,.3418;2.7888,-1.6272,.1238;2.442,.5443,-.7128;3.1931,.0063,-1.7097;-.9001,-.8329,.9002;2.8499,-2.8718,.9408;-2.7497,.7909,.477;-4.0188,-.7428,-.4512;1.856,1.8972,-.8262;-4.9827,1.5783,-.3337;-5.1136,-2.5769,-1.3867;2.141,4.0235,-1.7821;-.5592,1.1403,1.4261;3.4975,.4731,-2.6337;1.8591,-3.1901,1.2537;3.294,-3.6829,.3665;3.4613,-2.7275,1.8301;-4.6368,2.5222,.0754;-5.9037,1.2974,.1704;-5.1692,1.7058,-1.3969;-6.0725,-2.7496,-1.864;-5.0292,-3.201,-.498;-4.3103,-2.814,-2.0831;1.937,4.5687,-.8611;1.2388,3.9839,-2.392;2.9278,4.5296,-2.3335; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3859320/Gau-21733.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3859320/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinones/ #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 thiencarbazone_methyl CONF5 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 0 0 0 2 2 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4485 1.4453 1.6732 1.754 1.7158 1.7023 1.3043 1.4326 1.3199 1.431 1.2052 1.2171 1.2065 1.3663 1.0213 1.3763 1.3877 1.3837 1.3623 1.3657 1.4473 1.2841 1.3708 1.4364 1.49 1.3592 1.4787 1.0791 1.0868 1.0886 1.0888 1.0853 1.0868 1.0869 1.0849 1.0892 1.0893 1.0895 1.0898 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.3513 104.2712 109.0171 108.3338 109.3852 105.5487 93.4548 116.7908 117.1939 121.3348 116.3984 119.5563 119.0391 112.34 128.6088 107.2447 125.9133 126.842 103.2331 122.9055 122.8605 113.868 109.4492 118.0086 132.5241 111.4783 126.6009 121.6578 111.7447 120.4258 127.7915 124.2731 121.9701 113.7565 111.4106 110.4765 111.1155 107.7948 108.4027 107.4909 128.2026 128.4854 103.3119 118.519 127.6109 113.8701 124.3285 111.5938 124.0456 108.5155 110.4743 110.5917 108.6687 108.7444 109.794 105.8244 110.9152 110.8812 109.6468 109.6325 109.8595 111.3071 111.2177 105.7745 109.6487 109.3702 109.4321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 9 171.185 9.9306 -60.7099 138.0357 56.3647 -104.8896 135.6325 -36.9934 3.4964 -169.1294 -112.8647 74.5094 0.6487 -177.9967 -0.6282 -178.557 179.57 -0.3929 -179.632 61.5235 -60.8227 -2.7673 175.2391 60.6243 -61.9634 179.3172 10.4033 -169.3689 171.0787 -8.6935 -178.9298 -0.0916 1.1246 -179.0973 -177.5002 2.2779 -179.8261 0.1619 -1.126 178.862 179.8249 -0.163 -0.1341 179.878 -179.8451 0.1227 0.1134 -179.9187 -1.6162 -120.6531 117.5826 178.4327 59.3958 -62.3684 179.9446 -0.0198 -173.7507 4.6265 -0.5212 177.856 173.3011 -12.5579 0.0682 174.2092 -128.9562 -9.1662 110.0512 52.7771 172.5671 -68.2156 0.4284 178.1683 -174.0468 3.6931 152.5309 -29.456 -33.8765 144.1366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 675 A 650 A 1040 675 2766.4990606812 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 650 RedAO= T EigKep= 2.48D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.15D-07 NBFU= 648 Berny optimization. local minimum Step number 43 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00172 0.00358 0.00486 0.00590 0.01115 0.01266 0.01406 0.01544 0.01596 0.01662 0.01731 0.01816 0.02067 0.02209 0.02270 0.02372 0.02532 0.02611 0.02859 0.03064 0.03825 0.04530 0.04924 0.05554 0.07379 0.07445 0.07521 0.07628 0.07903 0.10291 0.10326 0.10740 0.10796 0.11162 0.11230 0.14117 0.14403 0.14887 0.15527 0.15946 0.15971 0.15995 0.16001 0.16019 0.16037 0.16044 0.16094 0.16186 0.16283 0.16444 0.19901 0.22221 0.23557 0.23737 0.24075 0.24682 0.24789 0.24932 0.24988 0.25017 0.25084 0.25132 0.25169 0.25608 0.25894 0.26497 0.27704 0.30230 0.31409 0.31705 0.33237 0.33915 0.34399 0.34809 0.34878 0.34902 0.34969 0.34999 0.35127 0.35158 0.35165 0.35270 0.35325 0.35357 0.35498 0.35569 0.36139 0.37768 0.38131 0.38746 0.39656 0.41732 0.44089 0.44765 0.46809 0.48060 0.49309 0.50994 0.52259 0.53193 0.59313 0.61602 0.66271 0.68759 0.70691 0.87259 0.96621 0.97582 0.99076 1.02392 -1.33740189e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.76385 2.75682 3.21583 3.35740 3.28774 3.25034 2.48625 2.74962 2.53023 2.74125 2.29616 2.31451 2.29921 2.61379 1.93521 2.64837 2.64153 2.64814 2.59287 2.60011 2.75959 2.45339 2.60227 2.73650 2.82750 2.58213 2.79855 2.03987 2.06087 2.06148 2.06213 2.05585 2.05893 2.05857 2.05315 2.06043 2.06059 2.06031 2.06063 2.05434 2.07243 1.81471 1.92580 1.88098 1.90531 1.84971 1.62418 2.03677 2.02989 2.10232 1.98371 2.04654 2.08156 1.95321 2.24799 1.87802 2.19192 2.21322 1.79836 2.12399 2.16238 1.99533 1.90692 2.06980 2.30646 1.94190 2.21839 2.12026 1.95639 2.10565 2.22071 2.16872 2.13178 1.98264 1.92703 1.93086 1.93152 1.89737 1.88318 1.89267 2.23537 2.24254 1.80527 2.06483 2.22844 1.98992 2.15403 1.95161 2.17717 1.87962 1.91757 1.91568 1.91546 1.91447 1.92061 1.83097 1.91609 1.91613 1.93218 1.93244 1.93345 1.92035 1.92027 1.83519 1.92423 1.93060 1.93148 2.91007 0.34633 -1.15866 2.56079 0.87937 -1.68437 2.32738 -0.75237 0.01996 -3.05978 -2.00161 1.20183 0.00364 -3.13527 -0.00840 -3.12016 3.13684 -0.00441 -3.13506 1.07144 -1.05803 -0.04734 3.06615 1.08263 -1.04083 -3.12119 0.32289 -2.82930 2.86669 -0.28550 -3.11187 0.00105 0.02951 -3.10174 -3.07795 0.07399 3.14101 -0.00187 -0.03268 3.10763 -3.14099 0.00190 -0.00714 3.13575 3.14045 -0.00144 0.00673 -3.13516 0.03920 -2.04644 2.12257 -3.11162 1.08593 -1.02825 3.14150 0.00024 -3.08353 0.05488 0.00173 3.14014 3.07583 -0.14352 -0.00802 3.05581 -2.17674 -0.07561 2.02259 0.96827 3.06940 -1.11559 0.01057 3.11992 -3.05831 0.05104 2.82007 -0.35007 -0.40651 2.70653 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 0.00000 0.00026 0.00020 0.00026 0.00020 0.00028 0.00022 0.00010 -0.00003 0.00008 -0.00006 0.00007 -0.00006 0.00003 0.00007 -0.00002 -0.00002 -0.00003 -0.00002 -0.00012 -0.00011 -0.00012 -0.00014 -0.00013 0.00016 0.00016 0.00016 -0.00013 -0.00013 -0.00008 -0.00007 -0.00015 -0.00001 0.00007 0.00006 -0.00009 -0.00010 0.00005 0.00001 0.00020 0.00017 -0.00004 -0.00001 -0.00006 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00030 0.00029 0.00030 0.00029 0.00028 0.00028 -0.00001 0.00001 -0.00015 -0.00019 -0.00003 -0.00007 0.00014 0.00016 0.00001 0.00003 0.00009 0.00009 0.00008 0.00014 0.00014 0.00013 0.00001 0.00001 -0.00001 -0.00001 -0.00019 -0.00019 -0.00017 -0.00016 2.76384 2.75681 3.21582 3.35740 3.28773 3.25035 2.48625 2.74962 2.53023 2.74125 2.29615 2.31451 2.29921 2.61378 1.93520 2.64837 2.64154 2.64814 2.59286 2.60011 2.75960 2.45339 2.60227 2.73650 2.82750 2.58214 2.79856 2.03987 2.06087 2.06148 2.06213 2.05585 2.05894 2.05856 2.05315 2.06043 2.06059 2.06031 2.06063 2.05434 2.07244 1.81469 1.92580 1.88098 1.90533 1.84968 1.62418 2.03676 2.02989 2.10235 1.98369 2.04655 2.08156 1.95322 2.24799 1.87802 2.19191 2.21323 1.79836 2.12402 2.16236 1.99533 1.90693 2.06981 2.30645 1.94190 2.21842 2.12023 1.95638 2.10564 2.22071 2.16875 2.13177 1.98262 1.92703 1.93085 1.93151 1.89737 1.88319 1.89267 2.23538 2.24255 1.80526 2.06483 2.22843 1.98992 2.15403 1.95160 2.17719 1.87962 1.91757 1.91567 1.91547 1.91447 1.92061 1.83097 1.91610 1.91613 1.93218 1.93245 1.93345 1.92034 1.92028 1.83519 1.92423 1.93060 1.93148 2.91033 0.34653 -1.15839 2.56099 0.87964 -1.68416 2.32748 -0.75240 0.02004 -3.05984 -2.00154 1.20177 0.00367 -3.13521 -0.00843 -3.12019 3.13680 -0.00443 -3.13517 1.07133 -1.05815 -0.04748 3.06602 1.08279 -1.04066 -3.12103 0.32276 -2.82942 2.86661 -0.28557 -3.11202 0.00103 0.02958 -3.10168 -3.07804 0.07389 3.14106 -0.00185 -0.03248 3.10779 -3.14103 0.00189 -0.00720 3.13573 3.14047 -0.00144 0.00676 -3.13515 0.03950 -2.04615 2.12287 -3.11133 1.08620 -1.02797 3.14149 0.00025 -3.08368 0.05469 0.00170 3.14007 3.07597 -0.14337 -0.00801 3.05584 -2.17665 -0.07552 2.02267 0.96840 3.06954 -1.11546 0.01058 3.11993 -3.05832 0.05103 2.81988 -0.35025 -0.40668 2.70637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001217 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.065653e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4626 1.4588 1.7017 1.7767 1.7398 1.72 1.3157 1.455 1.3389 1.4506 1.2151 1.2248 1.2167 1.3832 1.0241 1.4015 1.3978 1.4013 1.3721 1.3759 1.4603 1.2983 1.3771 1.4481 1.4962 1.3664 1.4809 1.0795 1.0906 1.0909 1.0912 1.0879 1.0895 1.0893 1.0865 1.0903 1.0904 1.0903 1.0904 1.0871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.7416 103.975 110.3404 107.7721 109.1663 105.9803 93.0589 116.6981 116.3042 120.4538 113.6583 117.2582 119.2645 111.9108 128.8002 107.6025 125.5878 126.8081 103.0387 121.6959 123.8951 114.3241 109.2586 118.5911 132.1502 111.2627 127.1046 121.4818 112.0927 120.6448 127.237 124.2587 122.1417 113.5967 110.4104 110.6301 110.6682 108.7111 107.8984 108.4418 128.0776 128.4883 103.4341 118.306 127.6801 114.0139 123.417 111.8188 124.7429 107.6946 109.8685 109.7605 109.7479 109.6909 110.0426 104.907 109.7838 109.7862 110.7058 110.7209 110.7785 110.0277 110.0236 105.1484 110.2505 110.6153 110.6654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 166.7348 19.8435 -66.3862 146.7224 50.384 -96.5074 133.3489 -43.1076 1.1439 -175.3126 -114.684 68.8595 0.2084 -179.638 -0.4814 -178.7721 179.7275 -0.2529 -179.6254 61.389 -60.6209 -2.7123 175.6776 62.0299 -59.635 -178.8311 18.5004 -162.1068 164.2493 -16.3579 -178.2972 0.0599 1.6907 -177.7166 -176.3534 4.2393 179.9667 -0.107 -1.8723 178.054 -179.9652 0.1089 -0.4091 179.665 179.9346 -0.0824 0.3855 -179.6315 2.2459 -117.2525 121.6141 -178.2825 62.219 -58.9143 179.9949 0.0138 -176.6735 3.1445 0.099 179.917 176.232 -8.2233 -0.4595 175.0852 -124.7181 -4.3319 115.8858 55.4776 175.8638 -63.9185 0.6056 178.7584 -175.2283 2.9244 161.5781 -20.0574 -23.2916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0468039938 PCM SMD-Coulomb. 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10.714424 10.559604 9.501997 1.790287 1.790969 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6559,-.582,1.697;3.4641,-1.051,-2.1462;2.0998,.5625,2.4922;1.8943,-1.9269,2.2094;-5.0253,-.6351,-1.2302;2.1943,3.0636,-1.081;-.3755,-2.134,.1434;-2.0821,1.4603,1.6054;.7729,2.179,.4238;-.0271,-.3655,1.5692;-2.0203,-.5611,.3843;-3.8011,.6809,.2226;-2.8838,-1.2397,-.4863;2.291,-.4674,.0417;2.877,-1.5447,-.5846;2.3106,.756,-.7329;2.9287,.5701,-1.9372;-.7617,-1.1038,.6589;3.0759,-2.966,-.1614;-2.5763,.6418,.8399;-3.9182,-.457,-.542;1.6767,2.047,-.38;-4.7937,1.7417,.3703;-5.1094,-1.8469,-2.0312;1.577,4.3613,-.8829;-.3328,.5951,1.7495;3.0691,1.301,-2.719;2.1216,-3.4195,.1087;3.5241,-3.548,-.9679;3.7315,-3.0205,.7092;-4.369,2.5039,1.0201;-5.7015,1.3396,.8189;-5.0186,2.1739,-.6041;-6.0811,-1.7956,-2.5144;-5.0463,-2.7221,-1.3841;-4.3098,-1.8555,-2.7726;1.6872,4.6724,.1562;.5217,4.318,-1.154;2.1156,5.0359,-1.5436; 0.2728029 0.1321545 0.1189259 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= 656 656 656 656 656 MxSgAt= 39 MxSgA2= 39. 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= 650 RedAO= T EigKep= 2.33D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.21D-07 NBFU= 648 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= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 1 -2.15717744e+00 1.06965500e+00 -3.93331620e+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 37 38 39 16 16 8 8 8 8 8 8 8 7 7 7 7 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 0.001594732 -0.002530215 -0.007920423 0.007641677 -0.009775168 -0.008467196 0.003747255 0.015581188 0.006472355 0.002159985 -0.012090335 0.011106288 -0.010230686 0.003708732 -0.003680950 0.011012386 0.002499726 -0.006171284 0.006608833 -0.017123868 -0.002098824 0.005854452 0.013660827 0.005785963 -0.015900624 0.006301374 0.005847154 -0.003852587 0.005579182 0.006182627 0.007609538 0.000644377 0.003582657 -0.004798420 0.004002245 -0.001285504 0.003494594 -0.017385691 -0.002472825 0.000691443 0.000572356 -0.000289751 -0.000851394 -0.005430568 0.005897959 -0.002398165 0.004228510 0.000230317 0.002293877 0.005685727 -0.007052039 -0.002530909 0.006522246 0.000310323 0.000154082 -0.003605652 0.001299307 -0.002481004 0.001050970 -0.000792733 -0.005397568 0.002214391 -0.001685155 0.005205705 -0.011604002 0.000719179 -0.005037078 0.006239016 -0.000687344 -0.001848505 -0.011871785 -0.003823576 -0.002454358 0.012075008 -0.003297026 -0.000131170 0.001557343 -0.001952575 -0.000318305 0.001157781 0.000013988 -0.002323568 0.001040121 0.001288774 0.000920005 -0.001267539 -0.001394575 0.000249563 0.001359417 0.002189011 0.002162352 0.001080656 0.001192173 -0.001426892 -0.001854400 0.000721955 -0.000064569 -0.001049068 -0.002223845 -0.001754149 0.000998254 -0.000500707 0.000505793 0.000583580 0.002211061 0.001776900 0.001304528 -0.000642635 -0.000214442 -0.001474389 0.002022832 -0.001271118 -0.002224515 0.000057116 0.001602341 -0.000360361 -0.000692073 0.017385691 0.005483740 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2008.07654578493 -2008.07677673128 -0.000230946349 -2008.07677272110 0.000004010179 -2008.07678068963 -0.000007968532 -2008.07678074404 -0.000000054402 -2008.07678075490 -0.000000010866 -2008.07678075653 -0.000000001632 -2008.07678075688 -0.000000000343 -2008.07678075681 0.000000000067 -2008.07678075687 -0.000000000062 -2008.07678076 10 2.002424559127e+03 -1.025099539944e+04 3.480124557988e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773944358 LenY= 3773488058 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) PT372193.600S 2022-06-10T05:31:30.000 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 37 38 39 S S O O O O O O O N N N N 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 0.572641 -0.235707 -0.295252 -0.205592 -0.228993 -0.093954 -0.336895 -0.453636 -0.311798 -0.427818 -0.215928 -0.401422 -0.116869 -0.339399 0.447505 -0.365150 -0.005377 0.218095 -0.240123 0.325916 0.345737 0.053610 -0.209710 -0.221027 -0.224099 0.415482 0.232093 0.197182 0.174253 0.212158 0.200180 0.202454 0.205269 0.195061 0.188851 0.188575 0.183912 0.186679 0.183093 -0.00000 -89.10490 -88.90730 -19.19555 -19.18384 -19.14889 -19.14836 -19.13570 -19.13337 -19.13179 -14.42242 -14.39652 -14.38085 -14.35762 -10.35363 -10.34104 -10.32879 -10.32490 -10.25081 -10.23772 -10.22882 -10.22813 -10.22441 -10.22158 -10.21350 -10.18029 -8.16527 -7.99351 -6.12851 -6.12765 -6.12620 -5.95626 -5.95239 -5.94979 -1.15783 -1.14493 -1.12691 -1.11260 -1.08951 -1.05004 -1.04411 -1.03935 -0.97583 -0.95572 -0.92454 -0.86653 -0.80702 -0.79746 -0.76481 -0.75265 -0.74789 -0.71353 -0.69486 -0.66385 -0.64011 -0.63418 -0.62606 -0.59292 -0.58719 -0.57877 -0.54884 -0.54489 -0.54003 -0.52774 -0.51053 -0.50799 -0.49738 -0.49279 -0.48716 -0.48503 -0.48456 -0.47747 -0.46715 -0.46012 -0.44912 -0.44516 -0.43855 -0.42751 -0.42109 -0.41688 -0.41427 -0.40218 -0.39784 -0.38971 -0.38739 -0.38448 -0.38017 -0.37139 -0.36523 -0.36078 -0.35486 -0.34776 -0.34388 -0.33114 -0.32387 -0.31938 -0.31398 -0.30845 -0.30494 -0.28877 -0.26755 -0.25521 -0.06345 -0.05514 -0.04192 -0.01126 -0.00260 0.00815 0.01564 0.01807 0.02312 0.02399 0.02777 0.03076 0.03177 0.03545 0.03676 0.03812 0.04126 0.04675 0.04830 0.05154 0.05366 0.05570 0.06178 0.06276 0.06610 0.07067 0.07443 0.07891 0.08083 0.08217 0.08635 0.08897 0.09201 0.09328 0.09541 0.10015 0.10956 0.11208 0.11336 0.11643 0.11859 0.12258 0.12637 0.12854 0.13227 0.13465 0.14031 0.14072 0.14314 0.14601 0.14724 0.15353 0.15485 0.15771 0.16265 0.16433 0.16655 0.17012 0.17181 0.17649 0.17884 0.18321 0.18599 0.18812 0.19184 0.19403 0.19530 0.20037 0.20338 0.20844 0.20976 0.21323 0.21529 0.21888 0.22229 0.22475 0.22725 0.23261 0.23462 0.23712 0.23927 0.24149 0.24325 0.25151 0.25234 0.25590 0.25954 0.26180 0.26383 0.26782 0.26875 0.27278 0.27702 0.27808 0.28211 0.28521 0.29039 0.29362 0.29474 0.29955 0.30113 0.30556 0.31098 0.31271 0.31532 0.31579 0.32056 0.32468 0.32877 0.32949 0.33055 0.33434 0.34131 0.34462 0.35042 0.35229 0.35483 0.35849 0.36394 0.36635 0.36777 0.37341 0.37901 0.38011 0.38702 0.38931 0.39613 0.39714 0.40282 0.40604 0.40983 0.41623 0.42342 0.42645 0.43074 0.43397 0.44024 0.44595 0.44758 0.45243 0.45314 0.46754 0.46877 0.47253 0.48230 0.49159 0.49509 0.50235 0.50721 0.51247 0.51455 0.52670 0.53252 0.53429 0.53879 0.54946 0.55852 0.56393 0.56961 0.57885 0.58053 0.59278 0.59854 0.60224 0.60734 0.61265 0.61453 0.62027 0.63092 0.63184 0.64116 0.64370 0.65773 0.66443 0.67028 0.67312 0.68194 0.68529 0.69192 0.69701 0.70379 0.70673 0.71862 0.71980 0.72292 0.73117 0.73507 0.73728 0.74257 0.74554 0.75504 0.75776 0.76149 0.77904 0.78355 0.79076 0.79630 0.81343 0.82023 0.83200 0.84024 0.84634 0.85436 0.86760 0.87206 0.87628 0.88579 0.89007 0.90127 0.91306 0.91930 0.92453 0.93843 0.94492 0.95151 0.95372 0.96380 0.96900 0.97657 0.98806 0.99424 1.00576 1.01286 1.01699 1.01993 1.02709 1.03597 1.04031 1.04560 1.05092 1.05537 1.05906 1.07780 1.08597 1.09078 1.10923 1.12328 1.12625 1.12723 1.13784 1.14422 1.14842 1.15951 1.16115 1.17126 1.17554 1.18723 1.19250 1.20425 1.20502 1.21120 1.21364 1.22317 1.22786 1.22972 1.24023 1.24890 1.26128 1.27448 1.28415 1.28780 1.29675 1.31046 1.31706 1.31797 1.32883 1.33086 1.34523 1.34794 1.36633 1.37728 1.37942 1.40830 1.41747 1.42728 1.43113 1.43896 1.44280 1.44843 1.45412 1.45697 1.46693 1.47548 1.47818 1.48245 1.48424 1.52226 1.54162 1.54341 1.54598 1.55603 1.56659 1.57898 1.58362 1.59343 1.59963 1.60487 1.61223 1.61957 1.63483 1.64903 1.65687 1.66585 1.67139 1.68079 1.68508 1.69705 1.70269 1.70899 1.71653 1.72312 1.73320 1.73669 1.74025 1.75349 1.76640 1.76902 1.78096 1.78690 1.79617 1.80317 1.82334 1.83161 1.83847 1.85212 1.85706 1.85994 1.87226 1.88292 1.89378 1.92199 1.95067 1.95457 1.96405 1.97738 1.98271 1.98792 1.99526 2.00287 2.02408 2.03428 2.04901 2.05453 2.06186 2.06470 2.08637 2.10014 2.10545 2.10923 2.11356 2.12079 2.12990 2.13938 2.14792 2.16487 2.18126 2.18910 2.20295 2.20651 2.21953 2.23565 2.25991 2.28109 2.32377 2.37924 2.38112 2.42007 2.43205 2.43809 2.44048 2.45213 2.45936 2.47546 2.48171 2.50040 2.50471 2.51726 2.52913 2.53218 2.54083 2.54441 2.54606 2.54934 2.55438 2.56174 2.57013 2.58452 2.58748 2.60567 2.63038 2.63454 2.63854 2.65695 2.67055 2.67885 2.70087 2.71077 2.72730 2.73938 2.75677 2.77930 2.79553 2.79790 2.80413 2.81028 2.81702 2.82066 2.82392 2.83168 2.83773 2.84981 2.85857 2.87827 2.88190 2.89000 2.89403 2.89745 2.90063 2.92054 2.92759 2.93953 2.94936 2.95653 2.98399 2.99458 3.00510 3.01586 3.02890 3.03744 3.04537 3.04838 3.05938 3.08754 3.09915 3.11021 3.12661 3.16847 3.17296 3.19339 3.21549 3.22124 3.22253 3.23193 3.25190 3.32341 3.33684 3.34597 3.36186 3.36962 3.39643 3.42116 3.44052 3.46778 3.50549 3.54515 3.55416 3.57338 3.58622 3.59666 3.60090 3.65221 3.67758 3.71695 3.74609 3.75620 3.77999 3.78688 3.80247 3.81089 3.83046 3.83708 3.84196 3.84684 3.93848 3.94392 3.96827 3.97904 4.00136 4.04160 4.04244 4.05815 4.06067 4.11224 4.17570 4.27469 4.33149 4.41192 4.55079 4.67819 4.79333 4.95288 4.97815 5.00705 5.05310 5.05580 5.05955 5.07260 5.09385 5.10514 5.11121 5.12216 5.16623 5.21934 5.27187 5.30950 5.34673 5.34884 5.37883 5.48688 5.63627 5.74752 5.83880 5.85807 5.90014 7.98975 8.19457 17.27101 17.36749 17.43542 17.46163 17.50996 17.56552 23.55305 23.76308 23.82168 23.85169 23.85661 23.86830 23.91446 23.92375 23.94480 23.96270 24.03931 24.09805 35.45507 35.51128 35.56934 35.65081 49.87677 49.89146 49.92360 49.93567 50.01165 50.02059 50.04869 189.16228 189.30767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N 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 0.582833 -0.195281 -0.299767 -0.225741 -0.239386 -0.130984 -0.327504 -0.436549 -0.334237 -0.330108 -0.119001 -0.372726 -0.176376 -0.454817 0.476742 -0.383691 -0.092895 0.149271 -0.235681 0.230606 0.355415 0.247258 -0.208367 -0.218220 -0.223730 0.389221 0.236005 0.199383 0.177527 0.211546 0.200308 0.204980 0.202775 0.197849 0.192355 0.191590 0.184943 0.188953 0.185503 -0.00000 -2.53945112e+00 1.40022557e+00 -4.30215244e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4546 3.5590 -10.9350 13.1872 -105.7565 -147.6219 -165.2498 -0.3002 -9.5142 -2.8186 33.7862 -8.0792 -25.7071 -0.3002 -9.5142 -2.8186 -243.5475 102.7611 -73.7283 6.3744 -26.3383 -89.0502 -42.6692 3.0348 -54.4896 -17.5167 -6569.4181 -2582.6478 -1917.1012 11.4671 156.6072 107.6562 -58.7434 -33.7950 1.1679 -1508.7166 -1479.1712 -822.0715 132.2104 -4.0433 112.0495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2008.0767808 6.29E-9 3.631E-6 25.8257292,-8.3859178,-17.4398114,-1.8094424,-3.8920478,-5.6131972 C01 [X(C12H14N4O7S2)] -2.2408331 0.0418535 -4.6791959 0.000000331 0.000000612 -0.000003925 -0.000001833 0.000002855 -0.000003976 0.000000012 0.000002894 -0.000000852 0.000002196 0.000000566 -0.000001498 -0.000001975 -0.000007035 -0.000001433 0.000001950 0.000003298 0.000005486 0.000003292 -0.000002862 -0.000002865 0.000000685 0.000000910 0.000001229 -0.000003175 0.000003001 0.000002268 0.000000539 0.000001588 -0.000000915 0.000001271 -0.000000750 -0.000007549 -0.000004578 -0.000002414 0.000001133 0.000003116 -0.000007532 0.000000240 0.000003049 0.000005603 0.000003824 0.000003769 0.000001348 -0.000002506 -0.000002652 0.000002696 -0.000000073 0.000002644 0.000006380 -0.000002242 -0.000000430 -0.000000981 0.000007190 0.000007339 0.000007799 -0.000001758 -0.000000341 -0.000004037 0.000006783 0.000003204 -0.000004270 0.000003647 -0.000005356 0.000002518 -0.000006337 -0.000003097 -0.000004285 0.000001093 0.000003259 -0.000002760 0.000002651 -0.000009650 0.000004692 -0.000002390 0.000000629 -0.000001301 -0.000000454 -0.000001866 0.000004952 -0.000001078 0.000003905 0.000001297 -0.000002363 0.000004991 0.000004342 -0.000003723 0.000002722 0.000004496 -0.000002076 -0.000002377 -0.000004456 0.000002648 -0.000001595 -0.000006696 0.000003212 -0.000002507 -0.000005377 0.000002030 0.000001885 -0.000005992 0.000001396 0.000003601 -0.000005827 0.000001304 0.000002816 -0.000004037 0.000000106 -0.000004496 0.000003333 0.000000626 -0.000005128 0.000001852 0.000001182 -0.000006146 0.000003579 -0.000000035 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5082,-.0662,2.0003;3.5487,-1.6518,-1.4029;1.918,1.2654,2.4455;1.6935,-1.196,2.9044;-4.9744,-1.0203,-1.2051;2.276,2.5874,-1.6965;-.4439,-2.0202,.8512;-2.1854,1.8388,1.0621;.7491,2.1854,-.092;-.16,.0946,1.7049;-2.0769,-.4545,.5053;-3.825,.6746,-.1341;-2.8937,-1.3658,-.1776;2.2484,-.4476,.4309;2.8567,-1.66,.1933;2.3353,.4892,-.67;3.0256,-.0445,-1.7215;-.8465,-.8848,1.0102;3.007,-2.8894,1.0327;-2.6425,.827,.5449;-3.9105,-.6401,-.5309;1.6998,1.8239,-.7596;-4.809,1.7267,-.3739;-5.0258,-2.4162,-1.6125;1.6669,3.8823,-1.9344;-.462,1.0639,1.5706;3.2261,.4206,-2.6748;2.0308,-3.2461,1.3631;3.4966,-3.6835,.4671;3.6053,-2.6788,1.9206;-4.4149,2.6499,.0456;-5.7493,1.4725,.1143;-4.9652,1.8476,-1.4452;-5.9642,-2.5158,-2.151;-5.0169,-3.0583,-.7314;-4.1812,-2.6419,-2.2641;1.7158,4.4897,-1.0303;.6303,3.7554,-2.2482;2.2562,4.3317,-2.7297; Gaussian 16 GINC-BELVIS24 APULGAR Optimization thiencarbazone_methyl CONF5 water EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5082,-.0662,2.0003;3.5487,-1.6518,-1.4029;1.918,1.2654,2.4455;1.6935,-1.196,2.9044;-4.9744,-1.0203,-1.2051;2.276,2.5874,-1.6965;-.4439,-2.0202,.8512;-2.1854,1.8388,1.0621;.7491,2.1854,-.092;-.16,.0946,1.7049;-2.0769,-.4545,.5053;-3.825,.6746,-.1341;-2.8937,-1.3658,-.1776;2.2484,-.4476,.4309;2.8567,-1.66,.1933;2.3353,.4892,-.67;3.0256,-.0445,-1.7215;-.8465,-.8848,1.0102;3.007,-2.8894,1.0327;-2.6425,.827,.5449;-3.9105,-.6401,-.5309;1.6998,1.8238,-.7596;-4.809,1.7267,-.3739;-5.0258,-2.4162,-1.6125;1.6669,3.8823,-1.9344;-.462,1.0639,1.5706;3.2261,.4206,-2.6748;2.0308,-3.2461,1.3631;3.4966,-3.6835,.4671;3.6053,-2.6788,1.9206;-4.4149,2.6499,.0456;-5.7493,1.4725,.1143;-4.9652,1.8476,-1.4452;-5.9642,-2.5158,-2.151;-5.0169,-3.0583,-.7313;-4.1812,-2.6419,-2.2641;1.7158,4.4897,-1.0303;.6303,3.7554,-2.2482;2.2563,4.3317,-2.7297; Optimization thiencarbazone_methyl CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 0 0 0 2 2 2 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinones/thiencarbazone_methyl/water/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4626 1.4588 1.7017 1.7767 1.7398 1.72 1.3157 1.455 1.3389 1.4506 1.2151 1.2248 1.2167 1.3832 1.0241 1.4015 1.3978 1.4013 1.3721 1.3759 1.4603 1.2983 1.3771 1.4481 1.4962 1.3664 1.4809 1.0795 1.0906 1.0909 1.0912 1.0879 1.0895 1.0893 1.0865 1.0903 1.0904 1.0903 1.0904 1.0871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.7416 103.975 110.3404 107.7721 109.1663 105.9803 93.0589 116.6981 116.3042 120.4538 113.6583 117.2582 119.2645 111.9108 128.8002 107.6025 125.5878 126.8081 103.0387 121.6959 123.8951 114.3241 109.2586 118.5911 132.1502 111.2627 127.1046 121.4818 112.0927 120.6448 127.237 124.2587 122.1417 113.5967 110.4104 110.6301 110.6682 108.7111 107.8984 108.4418 128.0776 128.4883 103.4341 118.306 127.6801 114.0139 123.417 111.8188 124.7429 107.6946 109.8685 109.7605 109.7479 109.6909 110.0426 104.907 109.7838 109.7862 110.7058 110.7209 110.7785 110.0277 110.0236 105.1484 110.2505 110.6153 110.6654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 9 166.7348 19.8435 -66.3862 146.7224 50.384 -96.5074 133.3489 -43.1076 1.1439 -175.3126 -114.684 68.8595 0.2084 -179.638 -0.4814 -178.7721 179.7275 -0.2529 -179.6254 61.389 -60.6209 -2.7123 175.6776 62.0299 -59.635 -178.8311 18.5004 -162.1068 164.2493 -16.3579 -178.2972 0.0599 1.6907 -177.7166 -176.3534 4.2393 179.9667 -0.107 -1.8723 178.054 -179.9652 0.1089 -0.4091 179.665 179.9346 -0.0824 0.3855 -179.6315 2.2459 -117.2525 121.6141 -178.2825 62.219 -58.9143 179.9949 0.0138 -176.6735 3.1445 0.099 179.917 176.232 -8.2233 -0.4595 175.0852 -124.7181 -4.3319 115.8858 55.4776 175.8638 -63.9185 0.6056 178.7584 -175.2283 2.9244 161.5781 -20.0574 -23.2916 155.0729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00155 0.00264 0.00302 0.00372 0.00379 0.00409 0.00454 0.00754 0.00800 0.01019 0.01075 0.01233 0.01534 0.01838 0.02035 0.02130 0.02482 0.02833 0.03277 0.03804 0.04153 0.04764 0.05039 0.05491 0.05549 0.05624 0.05873 0.05932 0.07365 0.08131 0.08208 0.08227 0.08240 0.09922 0.10303 0.10907 0.11570 0.12182 0.12449 0.12528 0.13036 0.13833 0.14545 0.14678 0.15438 0.16036 0.16392 0.16988 0.18073 0.18131 0.18515 0.18600 0.18666 0.18775 0.18813 0.19087 0.19229 0.19859 0.20010 0.21067 0.21815 0.22043 0.22904 0.23606 0.23791 0.23925 0.24317 0.25025 0.25575 0.27371 0.28148 0.30362 0.30937 0.31327 0.33022 0.33327 0.33468 0.33891 0.34051 0.34079 0.34217 0.34397 0.34455 0.34661 0.34757 0.35151 0.35515 0.35694 0.35801 0.36342 0.36757 0.37043 0.37738 0.38698 0.40579 0.41326 0.42711 0.44698 0.45106 0.48440 0.49338 0.52462 0.55971 0.56829 0.58714 0.60413 0.71775 0.74849 0.80814 0.82021 Angle between quadratic step and forces= 69.10 degrees. 1 2 0.00058881 0.00000011 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.76385 2.75682 3.21583 3.35740 3.28774 3.25034 2.48625 2.74962 2.53023 2.74125 2.29616 2.31451 2.29921 2.61379 1.93521 2.64837 2.64153 2.64814 2.59287 2.60011 2.75959 2.45339 2.60227 2.73650 2.82750 2.58213 2.79855 2.03987 2.06087 2.06148 2.06213 2.05585 2.05893 2.05857 2.05315 2.06043 2.06059 2.06031 2.06063 2.05434 2.07243 1.81471 1.92580 1.88098 1.90531 1.84971 1.62418 2.03677 2.02989 2.10232 1.98371 2.04654 2.08156 1.95321 2.24799 1.87802 2.19192 2.21322 1.79836 2.12399 2.16238 1.99533 1.90692 2.06980 2.30646 1.94190 2.21839 2.12026 1.95639 2.10565 2.22071 2.16872 2.13178 1.98264 1.92703 1.93086 1.93152 1.89737 1.88318 1.89267 2.23537 2.24254 1.80527 2.06483 2.22844 1.98992 2.15403 1.95161 2.17717 1.87962 1.91757 1.91568 1.91546 1.91447 1.92061 1.83097 1.91609 1.91613 1.93218 1.93244 1.93345 1.92035 1.92027 1.83519 1.92423 1.93060 1.93148 2.91007 0.34633 -1.15866 2.56079 0.87937 -1.68437 2.32738 -0.75237 0.01996 -3.05978 -2.00161 1.20183 0.00364 -3.13527 -0.00840 -3.12016 3.13684 -0.00441 -3.13506 1.07144 -1.05803 -0.04734 3.06615 1.08263 -1.04083 -3.12119 0.32289 -2.82930 2.86669 -0.28550 -3.11187 0.00105 0.02951 -3.10174 -3.07795 0.07399 3.14101 -0.00187 -0.03268 3.10763 -3.14099 0.00190 -0.00714 3.13575 3.14045 -0.00144 0.00673 -3.13516 0.03920 -2.04644 2.12257 -3.11162 1.08593 -1.02825 3.14150 0.00024 -3.08353 0.05488 0.00173 3.14014 3.07583 -0.14352 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0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00028 0.00023 0.00030 0.00024 0.00031 0.00025 0.00012 0.00001 0.00009 -0.00002 0.00010 -0.00002 0.00005 0.00007 -0.00004 -0.00001 -0.00000 0.00002 -0.00007 -0.00007 -0.00007 -0.00021 -0.00020 0.00036 0.00035 0.00034 -0.00014 -0.00011 -0.00009 -0.00006 -0.00044 0.00004 0.00028 0.00024 -0.00030 -0.00034 0.00001 -0.00005 0.00055 0.00049 -0.00002 0.00004 0.00006 0.00012 0.00001 -0.00001 -0.00008 -0.00010 0.00037 0.00036 0.00036 0.00047 0.00046 0.00046 -0.00004 -0.00002 -0.00015 -0.00017 -0.00005 -0.00007 0.00012 0.00014 0.00001 0.00004 0.00035 0.00034 0.00036 0.00038 0.00036 0.00038 0.00002 -0.00001 0.00000 -0.00003 -0.00036 -0.00034 -0.00033 -0.00032 0.00000 -0.00000 -0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00028 0.00023 0.00030 0.00024 0.00031 0.00025 0.00012 0.00001 0.00009 -0.00002 0.00010 -0.00002 0.00005 0.00007 -0.00004 -0.00001 -0.00000 0.00002 -0.00007 -0.00007 -0.00007 -0.00021 -0.00020 0.00036 0.00035 0.00034 -0.00014 -0.00011 -0.00009 -0.00006 -0.00044 0.00004 0.00028 0.00024 -0.00030 -0.00034 0.00001 -0.00005 0.00055 0.00049 -0.00002 0.00004 0.00006 0.00012 0.00001 -0.00001 -0.00008 -0.00010 0.00037 0.00036 0.00036 0.00047 0.00046 0.00046 -0.00004 -0.00002 -0.00015 -0.00017 -0.00005 -0.00007 0.00012 0.00014 0.00001 0.00004 0.00035 0.00034 0.00036 0.00038 0.00036 0.00038 0.00002 -0.00001 0.00000 -0.00003 -0.00036 -0.00034 -0.00033 -0.00032 2.76385 2.75681 3.21582 3.35737 3.28773 3.25035 2.48626 2.74961 2.53022 2.74127 2.29616 2.31451 2.29921 2.61379 1.93521 2.64837 2.64154 2.64814 2.59288 2.60011 2.75960 2.45339 2.60227 2.73649 2.82749 2.58213 2.79856 2.03987 2.06088 2.06148 2.06212 2.05585 2.05894 2.05856 2.05315 2.06043 2.06059 2.06031 2.06063 2.05434 2.07245 1.81470 1.92579 1.88097 1.90533 1.84969 1.62418 2.03675 2.02989 2.10235 1.98370 2.04655 2.08156 1.95322 2.24800 1.87801 2.19192 2.21322 1.79836 2.12402 2.16235 1.99533 1.90692 2.06982 2.30644 1.94190 2.21841 2.12024 1.95638 2.10565 2.22070 2.16874 2.13177 1.98263 1.92703 1.93086 1.93153 1.89735 1.88318 1.89268 2.23538 2.24254 1.80526 2.06483 2.22843 1.98992 2.15404 1.95159 2.17718 1.87962 1.91758 1.91566 1.91547 1.91447 1.92061 1.83097 1.91610 1.91613 1.93217 1.93244 1.93345 1.92033 1.92028 1.83518 1.92425 1.93060 1.93149 2.91035 0.34656 -1.15836 2.56103 0.87967 -1.68412 2.32750 -0.75236 0.02006 -3.05980 -2.00152 1.20181 0.00369 -3.13520 -0.00845 -3.12017 3.13684 -0.00439 -3.13513 1.07137 -1.05811 -0.04755 3.06596 1.08298 -1.04048 -3.12085 0.32275 -2.82941 2.86660 -0.28556 -3.11232 0.00109 0.02979 -3.10150 -3.07825 0.07365 3.14102 -0.00192 -0.03213 3.10812 -3.14101 0.00194 -0.00708 3.13587 3.14046 -0.00145 0.00665 -3.13526 0.03957 -2.04608 2.12293 -3.11114 1.08639 -1.02779 3.14146 0.00022 -3.08368 0.05471 0.00168 3.14007 3.07595 -0.14338 -0.00800 3.05585 -2.17639 -0.07527 2.02295 0.96864 3.06977 -1.11520 0.01059 3.11991 -3.05831 0.05101 2.81971 -0.35041 -0.40685 2.70622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002253 0.000589 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.211836e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4626 1.4588 1.7017 1.7767 1.7398 1.72 1.3157 1.455 1.3389 1.4506 1.2151 1.2248 1.2167 1.3832 1.0241 1.4015 1.3978 1.4013 1.3721 1.3759 1.4603 1.2983 1.3771 1.4481 1.4962 1.3664 1.4809 1.0795 1.0906 1.0909 1.0912 1.0879 1.0895 1.0893 1.0865 1.0903 1.0904 1.0903 1.0904 1.0871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.7416 103.975 110.3404 107.7721 109.1663 105.9803 93.0589 116.6981 116.3042 120.4538 113.6583 117.2582 119.2645 111.9108 128.8002 107.6025 125.5878 126.8081 103.0387 121.6959 123.8951 114.3241 109.2586 118.5911 132.1502 111.2627 127.1046 121.4818 112.0927 120.6448 127.237 124.2587 122.1417 113.5967 110.4104 110.6301 110.6682 108.7111 107.8984 108.4418 128.0776 128.4883 103.4341 118.306 127.6801 114.0139 123.417 111.8188 124.7429 107.6946 109.8685 109.7605 109.7479 109.6909 110.0426 104.907 109.7838 109.7862 110.7058 110.7209 110.7785 110.0277 110.0236 105.1484 110.2505 110.6153 110.6654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 166.7348 19.8435 -66.3862 146.7224 50.384 -96.5074 133.3489 -43.1076 1.1439 -175.3126 -114.684 68.8595 0.2084 -179.638 -0.4814 -178.7721 179.7275 -0.2529 -179.6254 61.389 -60.6209 -2.7123 175.6776 62.0299 -59.635 -178.8311 18.5004 -162.1068 164.2493 -16.3579 -178.2972 0.0599 1.6907 -177.7166 -176.3534 4.2393 179.9667 -0.107 -1.8723 178.054 -179.9652 0.1089 -0.4091 179.665 179.9346 -0.0824 0.3855 -179.6315 2.2459 -117.2525 121.6141 -178.2825 62.219 -58.9143 179.9949 0.0138 -176.6735 3.1445 0.099 179.917 176.232 -8.2233 -0.4595 175.0852 -124.7181 -4.3319 115.8858 55.4776 175.8638 -63.9185 0.6056 178.7584 -175.2283 2.9244 161.5781 -20.0574 -23.2916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 675 A 650 A 650 1040 675 101 101 2760.4004403454 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472954880 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.273129 0.000000 1.462565 5.096961 0.000000 1.458844 4.711982 2.513822 0.000000 7.294501 8.548765 8.127539 7.834528 0.000000 4.614940 4.435881 4.362604 5.985180 8.113265 0.000000 2.991549 4.599733 4.349160 3.076247 5.074829 5.926099 0.000000 4.260522 7.151278 4.368160 5.258286 4.592723 5.298574 4.238977 0.000000 3.166024 4.927501 2.941402 4.615661 6.653861 2.251097 4.472110 3.172329 0.000000 1.701745 5.144152 2.497433 2.557281 5.734992 4.870056 2.298193 2.749143 2.902863 0.000000 3.903666 6.059862 4.762484 4.529989 3.411977 5.748799 2.288578 2.362387 3.913041 2.327007 0.000000 5.792050 7.835402 6.323426 6.571555 2.311039 6.581933 4.434487 2.339758 4.817318 4.141365 2.177102 0.000000 5.080262 6.564083 6.079153 5.528977 2.346200 6.682829 2.736434 3.508258 5.088025 3.626262 1.401455 2.243343 0.000000 1.776659 2.550217 2.664969 2.643222 7.427871 3.706454 3.146132 5.028388 3.074715 2.777983 4.325900 6.201983 5.258714 0.000000 2.761109 1.739795 3.809310 2.986379 7.980647 4.684980 3.384720 6.198290 4.394326 3.803069 5.088253 7.085355 5.769793 1.377061 0.000000 2.850092 2.567750 3.237714 4.003536 7.483092 2.336636 4.041645 5.025795 2.393156 3.467270 4.662521 6.186339 5.570048 1.448093 2.374029 0.000000 4.019306 1.720004 4.506263 4.949716 8.075815 2.736751 4.749667 6.200834 3.579149 4.680508 5.582292 7.068780 6.258347 2.323607 2.510909 1.366405 0.000000 2.682360 5.072373 3.784932 3.183725 4.686791 5.397462 1.215075 3.035361 3.631385 1.383156 1.397838 3.551475 2.415226 3.178835 3.870590 3.851577 4.812616 0.000000 3.339722 2.785168 4.521564 2.845495 8.497351 6.162724 3.563352 7.022727 5.667218 4.402987 5.661550 7.793632 6.213257 2.626874 1.496249 3.842596 3.959711 4.343800 0.000000 4.488250 6.947590 4.960108 5.334828 3.451513 5.684545 3.610279 1.224786 3.708579 2.836364 1.401337 1.372085 2.322399 5.055507 6.045601 5.134999 6.166286 2.524389 6.779902 0.000000 6.008270 7.577848 6.816277 6.596617 1.315666 7.074444 3.979010 3.414440 5.466966 4.427791 2.114374 1.375918 1.298276 6.236517 6.881828 6.348590 7.062690 3.438523 7.440235 2.217566 0.000000 3.350555 3.989012 3.260730 4.748142 7.268634 1.338938 4.686889 4.291197 1.216689 3.538771 4.588512 5.677656 5.622526 2.622516 3.792538 1.480931 2.484698 4.117391 5.209258 4.642310 6.131805 0.000000 6.982696 9.073232 7.308499 7.846715 2.874742 7.258549 5.881639 2.992940 5.584070 5.347738 3.604851 1.460314 3.642849 7.428409 8.399588 7.256684 8.144542 4.943384 9.185694 2.519367 2.536401 6.520938 0.000000 7.827432 8.611079 8.845227 8.187808 1.455038 8.852082 5.217344 5.772879 7.538966 6.402008 4.126716 3.630515 2.776374 7.807996 8.121980 7.969664 8.394156 5.166303 8.470394 4.566500 2.359725 7.996227 4.329494 0.000000 5.576525 5.869409 5.108315 7.014561 8.287004 1.450609 6.859627 5.291112 2.667631 5.561335 6.227042 6.609949 7.171316 4.967948 6.054708 3.682213 4.160711 6.141120 7.513734 5.835445 7.316358 2.370318 7.001346 9.196052 0.000000 2.311554 5.683516 2.543686 3.395856 5.693044 4.526809 3.166909 1.956874 2.342853 1.024069 2.459310 3.790476 3.856540 3.306006 4.508850 3.629798 4.922395 2.063809 5.286990 2.421345 4.383206 3.268207 4.808004 6.562921 4.976049 0.000000 5.004429 2.452827 5.351788 6.007459 8.454857 2.560263 5.644348 6.727598 3.990084 5.545527 6.245029 7.499182 6.846792 3.369635 3.562432 2.194841 1.079452 5.645269 4.974853 6.706088 7.526775 2.822483 8.459460 8.790345 3.868192 5.660325 0.000000 3.284979 3.535039 4.640853 2.586974 7.786120 6.591770 2.808779 6.612367 5.767270 4.009571 5.040047 7.204483 5.491824 2.957718 2.136873 4.263635 4.555691 3.738865 1.090568 6.252971 6.758592 5.506356 8.632998 7.703210 7.862580 4.983275 5.583676 0.000000 4.403335 2.761716 5.558506 3.921694 9.035859 6.744999 4.294369 7.945733 6.504219 5.401517 6.441369 8.541670 6.828079 3.468466 2.139856 4.478006 4.272392 5.195166 1.090888 7.618316 8.069921 5.921453 9.947827 8.863530 8.145895 6.278968 5.175627 1.772758 0.000000 3.351146 3.479045 4.321933 2.611885 9.280783 6.525669 4.239533 7.394494 5.989113 4.681430 6.264022 8.406979 6.954389 3.006513 2.140589 4.284928 4.532174 4.885264 1.091230 7.295110 8.164224 5.575731 9.771059 9.329980 7.852841 5.538341 5.555848 1.763974 1.770302 0.000000 6.802986 9.166267 6.912434 7.763701 3.917569 6.914178 6.182784 2.581004 5.186609 5.233238 3.913385 2.069252 4.299928 7.358078 8.454078 7.123547 8.108177 5.114470 9.313578 2.591019 3.377913 6.222534 1.087909 5.365384 6.513599 4.523985 8.411558 8.834317 10.142962 9.809889 0.000000 7.654799 9.925486 8.016550 8.384516 2.924907 8.302206 6.394439 3.705891 6.540609 5.972367 4.165667 2.097882 4.036776 8.231009 9.158647 8.181819 9.092289 5.513356 9.825627 3.202228 2.874050 7.508417 1.089541 4.315879 8.062511 5.499419 9.457423 9.184490 10.592190 10.392540 1.780912 0.000000 7.578870 9.205121 7.928129 8.515890 2.877928 7.283214 6.377726 3.743514 5.882037 6.007191 4.176923 2.096390 4.027896 7.798933 8.727515 7.466158 8.216416 5.518974 9.598753 3.224436 2.852479 6.700245 1.089346 4.267500 6.954452 5.476183 8.405129 9.098184 10.288416 10.260176 1.780129 1.785304 0.000000 8.892187 9.581293 9.876953 9.270316 2.027542 9.703079 6.303369 6.600425 8.450374 7.441180 5.139688 4.338521 3.826855 8.853806 9.167105 8.950126 9.333153 6.232529 9.526700 5.429177 3.218789 8.916595 4.742509 1.086478 9.960750 7.545802 9.662216 8.763714 9.885545 10.400966 5.823194 4.591740 4.531614 0.000000 7.680683 8.706296 8.768154 7.856004 2.092824 9.273226 4.949248 5.934283 7.820013 6.282249 4.117458 3.963881 2.771210 7.807163 8.050112 8.163583 8.645559 5.014990 8.217329 4.728933 2.666914 8.303706 4.802855 1.090331 9.710496 6.560458 9.155744 7.354817 8.620175 9.028872 5.792208 4.666871 4.957863 1.790796 0.000000 7.562361 7.840483 8.639885 7.957153 2.092918 8.328423 4.905029 5.926504 7.233832 6.277885 4.108879 3.957658 2.763998 7.308721 7.518961 7.403338 7.679730 4.992905 7.912064 4.721383 2.661683 7.536086 4.801195 1.090417 8.767781 6.501602 8.025919 7.218822 8.215398 8.839876 5.778576 5.004368 4.630423 1.791029 1.794820 0.000000 5.475714 6.419974 4.745334 6.914432 8.668864 2.091945 7.112144 5.159966 2.669195 5.506023 6.417737 6.786629 7.500724 5.176404 6.373138 4.064169 4.769957 6.293976 7.770117 5.906847 7.630131 2.679582 7.116008 9.668475 1.090268 4.821176 4.641437 8.103693 8.497852 7.979077 6.490551 8.132703 7.196431 10.455386 10.118878 9.335734 0.000000 5.781436 6.202334 5.467107 7.224688 7.436961 2.092024 6.642108 4.749795 2.669861 5.445445 5.712634 5.814699 6.552297 5.240271 6.343786 4.008197 4.522618 5.859172 7.782464 5.204623 6.548918 2.662800 6.100397 8.395517 1.090439 4.798037 4.247464 8.001488 8.421669 8.223673 5.651341 7.175832 5.966137 9.100839 8.978837 8.004752 1.789061 0.000000 6.501832 6.263601 6.024905 7.912992 9.124175 2.027379 7.775600 6.349924 3.719616 6.592156 7.221431 7.555998 8.092974 5.729797 6.693602 4.360431 4.556270 7.129229 8.177032 6.855895 8.220819 3.237287 7.890083 9.990528 1.087112 6.046530 4.029930 8.615371 8.717803 8.520134 7.418527 8.963925 7.744059 10.714424 10.559604 9.501997 1.790287 1.790969 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6559,-.582,1.697;3.4641,-1.051,-2.1462;2.0998,.5625,2.4922;1.8943,-1.9269,2.2094;-5.0253,-.6351,-1.2302;2.1943,3.0636,-1.081;-.3755,-2.134,.1434;-2.0821,1.4603,1.6054;.7729,2.179,.4238;-.0271,-.3655,1.5692;-2.0203,-.5611,.3843;-3.8011,.6809,.2226;-2.8838,-1.2397,-.4863;2.291,-.4674,.0417;2.877,-1.5447,-.5846;2.3106,.756,-.7329;2.9287,.5701,-1.9372;-.7617,-1.1038,.6589;3.0759,-2.966,-.1614;-2.5763,.6418,.8399;-3.9182,-.457,-.542;1.6767,2.047,-.38;-4.7937,1.7417,.3703;-5.1094,-1.8469,-2.0312;1.577,4.3613,-.8829;-.3328,.5951,1.7495;3.0691,1.301,-2.719;2.1216,-3.4195,.1087;3.5241,-3.548,-.9679;3.7315,-3.0205,.7092;-4.369,2.5039,1.0201;-5.7015,1.3396,.8189;-5.0186,2.1739,-.6041;-6.0811,-1.7956,-2.5144;-5.0463,-2.7221,-1.3841;-4.3098,-1.8555,-2.7726;1.6872,4.6724,.1562;.5217,4.318,-1.154;2.1156,5.0359,-1.5436; 0.2728029 0.1321545 0.1189259 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= 650 RedAO= T EigKep= 2.33D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.21D-07 NBFU= 648 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= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.07678075688 -2008.07678076 1 2.002424558097e+03 -1.025099540541e+04 3.480124564985e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773944358 LenY= 3773488058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 740000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.52D-14 1.00D-09 XBig12= 2.28D+02 4.91D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.52D-14 1.00D-09 XBig12= 6.03D+01 1.39D+00. 117 vectors produced by pass 2 Test12= 5.52D-14 1.00D-09 XBig12= 5.63D-01 6.38D-02. 117 vectors produced by pass 3 Test12= 5.52D-14 1.00D-09 XBig12= 5.15D-03 5.52D-03. 117 vectors produced by pass 4 Test12= 5.52D-14 1.00D-09 XBig12= 2.15D-05 2.74D-04. 108 vectors produced by pass 5 Test12= 5.52D-14 1.00D-09 XBig12= 4.05D-08 9.82D-06. 61 vectors produced by pass 6 Test12= 5.52D-14 1.00D-09 XBig12= 6.27D-11 9.59D-07. 4 vectors produced by pass 7 Test12= 5.52D-14 1.00D-09 XBig12= 9.56D-14 4.41D-08. 2 vectors produced by pass 8 Test12= 5.52D-14 1.00D-09 XBig12= 1.49D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.18D-15 Solved reduced A of dimension 760 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.654 -36.641 350.506 -9.518 25.263 303.272 329.886 -39.711 376.398 -21.001 33.651 336.934 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT106885.200S 2022-06-10T07:23:01.000 -89.10490 -88.90730 -19.19555 -19.18384 -19.14889 -19.14836 -19.13570 -19.13337 -19.13179 -14.42242 -14.39652 -14.38085 -14.35762 -10.35363 -10.34104 -10.32879 -10.32490 -10.25082 -10.23772 -10.22881 -10.22813 -10.22441 -10.22158 -10.21350 -10.18029 -8.16527 -7.99351 -6.12851 -6.12765 -6.12620 -5.95626 -5.95239 -5.94979 -1.15783 -1.14493 -1.12691 -1.11260 -1.08951 -1.05004 -1.04411 -1.03935 -0.97583 -0.95572 -0.92454 -0.86653 -0.80702 -0.79746 -0.76481 -0.75265 -0.74789 -0.71353 -0.69486 -0.66385 -0.64011 -0.63418 -0.62606 -0.59292 -0.58719 -0.57877 -0.54884 -0.54489 -0.54003 -0.52774 -0.51053 -0.50799 -0.49738 -0.49279 -0.48716 -0.48503 -0.48456 -0.47747 -0.46715 -0.46012 -0.44912 -0.44516 -0.43855 -0.42751 -0.42109 -0.41688 -0.41427 -0.40218 -0.39784 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N 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 0.582833 -0.195281 -0.299767 -0.225741 -0.239386 -0.130984 -0.327504 -0.436548 -0.334237 -0.330107 -0.119001 -0.372726 -0.176377 -0.454817 0.476742 -0.383691 -0.092894 0.149271 -0.235681 0.230606 0.355415 0.247258 -0.208367 -0.218220 -0.223730 0.389221 0.236005 0.199383 0.177527 0.211546 0.200308 0.204980 0.202775 0.197849 0.192355 0.191590 0.184943 0.188953 0.185503 -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 22 23 24 25 S S O O O O O O O N N N N C C C C C C C C C C C C 0.582833 -0.195281 -0.299767 -0.225741 -0.239386 -0.130984 -0.327504 -0.436548 -0.334237 0.059114 -0.119001 -0.372726 -0.176377 -0.454817 0.476742 -0.383691 0.143110 0.149271 0.352774 0.230606 0.355415 0.247258 0.399696 0.363574 0.335669 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Gaussian 16 10-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinon #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 thiencarbazone_methyl CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 0 0 0 2 2 2 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 675 A 650 A 650 1040 675 101 101 2760.4004403454 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472954880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.273129 0.000000 1.462565 5.096961 0.000000 1.458844 4.711982 2.513822 0.000000 7.294501 8.548765 8.127539 7.834528 0.000000 4.614940 4.435881 4.362604 5.985180 8.113265 0.000000 2.991549 4.599733 4.349160 3.076247 5.074829 5.926099 0.000000 4.260522 7.151278 4.368160 5.258286 4.592723 5.298574 4.238977 0.000000 3.166024 4.927501 2.941402 4.615661 6.653861 2.251097 4.472110 3.172329 0.000000 1.701745 5.144152 2.497433 2.557281 5.734992 4.870056 2.298193 2.749143 2.902863 0.000000 3.903666 6.059862 4.762484 4.529989 3.411977 5.748799 2.288578 2.362387 3.913041 2.327007 0.000000 5.792050 7.835402 6.323426 6.571555 2.311039 6.581933 4.434487 2.339758 4.817318 4.141365 2.177102 0.000000 5.080262 6.564083 6.079153 5.528977 2.346200 6.682829 2.736434 3.508258 5.088025 3.626262 1.401455 2.243343 0.000000 1.776659 2.550217 2.664969 2.643222 7.427871 3.706454 3.146132 5.028388 3.074715 2.777983 4.325900 6.201983 5.258714 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8.615371 8.717803 8.520134 7.418527 8.963925 7.744059 10.714424 10.559604 9.501997 1.790287 1.790969 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6559,-.582,1.697;3.4641,-1.051,-2.1462;2.0998,.5625,2.4922;1.8943,-1.9269,2.2094;-5.0253,-.6351,-1.2302;2.1943,3.0636,-1.081;-.3755,-2.134,.1434;-2.0821,1.4603,1.6054;.7729,2.179,.4238;-.0271,-.3655,1.5692;-2.0203,-.5611,.3843;-3.8011,.6809,.2226;-2.8838,-1.2397,-.4863;2.291,-.4674,.0417;2.877,-1.5447,-.5846;2.3106,.756,-.7329;2.9287,.5701,-1.9372;-.7617,-1.1038,.6589;3.0759,-2.966,-.1614;-2.5763,.6418,.8399;-3.9182,-.457,-.542;1.6767,2.047,-.38;-4.7937,1.7417,.3703;-5.1094,-1.8469,-2.0312;1.577,4.3613,-.8829;-.3328,.5951,1.7495;3.0691,1.301,-2.719;2.1216,-3.4195,.1087;3.5241,-3.548,-.9679;3.7315,-3.0205,.7092;-4.369,2.5039,1.0201;-5.7015,1.3396,.8189;-5.0186,2.1739,-.6041;-6.0811,-1.7956,-2.5144;-5.0463,-2.7221,-1.3841;-4.3098,-1.8555,-2.7726;1.6872,4.6724,.1562;.5217,4.318,-1.154;2.1156,5.0359,-1.5436; 0.2728029 0.1321545 0.1189259 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= 650 RedAO= T EigKep= 2.33D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.21D-07 NBFU= 648 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= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.07678075679 -2008.07678075680 -0.000000000011 -2008.07678076 2 2.002424558744e+03 -1.025099540422e+04 3.480124563148e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773944358 LenY= 3773488058 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. 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2.52913 2.53218 2.54083 2.54441 2.54606 2.54934 2.55438 2.56174 2.57013 2.58452 2.58748 2.60567 2.63038 2.63454 2.63854 2.65695 2.67055 2.67885 2.70087 2.71077 2.72730 2.73938 2.75677 2.77930 2.79553 2.79790 2.80413 2.81028 2.81702 2.82066 2.82392 2.83168 2.83773 2.84981 2.85857 2.87827 2.88190 2.89000 2.89403 2.89745 2.90063 2.92054 2.92759 2.93953 2.94936 2.95653 2.98399 2.99458 3.00510 3.01586 3.02890 3.03744 3.04537 3.04838 3.05938 3.08754 3.09915 3.11021 3.12661 3.16847 3.17296 3.19339 3.21549 3.22124 3.22253 3.23193 3.25190 3.32341 3.33684 3.34597 3.36186 3.36962 3.39643 3.42116 3.44052 3.46778 3.50549 3.54515 3.55416 3.57338 3.58622 3.59666 3.60090 3.65221 3.67758 3.71695 3.74609 3.75620 3.77999 3.78688 3.80247 3.81089 3.83046 3.83708 3.84196 3.84684 3.93848 3.94392 3.96827 3.97904 4.00136 4.04160 4.04244 4.05815 4.06067 4.11224 4.17570 4.27469 4.33149 4.41192 4.55079 4.67819 4.79333 4.95288 4.97815 5.00705 5.05310 5.05580 5.05955 5.07260 5.09385 5.10514 5.11121 5.12216 5.16623 5.21934 5.27187 5.30950 5.34673 5.34884 5.37883 5.48688 5.63627 5.74752 5.83880 5.85807 5.90014 7.98975 8.19457 17.27101 17.36749 17.43542 17.46163 17.50996 17.56552 23.55305 23.76308 23.82168 23.85169 23.85661 23.86830 23.91446 23.92375 23.94480 23.96269 24.03931 24.09805 35.45507 35.51128 35.56934 35.65081 49.87677 49.89146 49.92360 49.93567 50.01165 50.02059 50.04869 189.16228 189.30767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N 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 0.582833 -0.195281 -0.299767 -0.225741 -0.239386 -0.130984 -0.327504 -0.436549 -0.334237 -0.330107 -0.119001 -0.372726 -0.176376 -0.454817 0.476742 -0.383691 -0.092895 0.149271 -0.235681 0.230606 0.355415 0.247258 -0.208367 -0.218220 -0.223730 0.389221 0.236005 0.199383 0.177527 0.211546 0.200308 0.204980 0.202775 0.197849 0.192355 0.191590 0.184943 0.188953 0.185503 -0.00000 -6.4546 3.5590 -10.9350 13.1872 -105.7565 -147.6219 -165.2498 -0.3002 -9.5142 -2.8186 33.7862 -8.0792 -25.7071 -0.3002 -9.5142 -2.8186 -243.5475 102.7610 -73.7283 6.3744 -26.3383 -89.0502 -42.6692 3.0348 -54.4896 -17.5167 -6569.4180 -2582.6478 -1917.1012 11.4671 156.6072 107.6562 -58.7434 -33.7950 1.1679 -1508.7166 -1479.1712 -822.0715 132.2104 -4.0433 112.0495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 APULGAR 2022-06-10T00:00:00.000 0 Wavefunction thiencarbazone_methyl CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2008.0767808 RMSD=3.625e-09 Dipole=-2.2408328,0.0418537,-4.679196 Quadrupole=25.8257298,-8.3859184,-17.4398114,-1.8094431,-3.892049,-5.6131969 PG=C01 [X(C12H14N4O7S2)] 0 1.5082169282 -0.0661593118 2.000309233 0 3.5486967536 -1.6517913655 -1.4029013933 0 1.9180174875 1.2653747192 2.4454795648 0 1.6934566212 -1.1959742069 2.9044285801 0 -4.9744183022 -1.0203002528 -1.2051235262 0 2.2759543078 2.58742344 -1.6965468587 0 -0.4438974977 -2.020177869 0.8512108281 0 -2.1854443129 1.8387667724 1.0621347259 0 0.7490768096 2.1853980806 -0.0920346348 0 -0.1599580685 0.0946103267 1.7048728506 0 -2.0768723988 -0.4544976715 0.5053389891 0 -3.8250122074 0.6746071663 -0.1341168439 0 -2.8936696907 -1.365808535 -0.1776188139 0 2.2483811396 -0.4475752881 0.430851918 0 2.8566695273 -1.6599536416 0.1933184356 0 2.3352829659 0.4891963989 -0.6700024543 0 3.0255831344 -0.0445413374 -1.7215123996 0 -0.8464768994 -0.8848135788 1.0102206699 0 3.0070339682 -2.8894462423 1.0326630329 0 -2.6424855643 0.8270106294 0.5448687492 0 -3.9105178009 -0.6400664444 -0.5309455255 0 1.699816175 1.8238502262 -0.7596494752 0 -4.8089766031 1.7266692683 -0.3739024931 0 -5.0258248835 -2.4162055571 -1.6124828878 0 1.6668911932 3.8823083856 -1.9344150779 0 -0.461981599 1.0638785808 1.5706408919 0 3.2261107577 0.4205696069 -2.6747574432 0 2.0308432992 -3.2460854866 1.3631150502 0 3.4966035057 -3.6834506962 0.4670516617 0 3.6053262516 -2.6788129962 1.9206173371 0 -4.4148614932 2.6498536628 0.0455623412 0 -5.7492876955 1.4724691857 0.1142540994 0 -4.9652239081 1.8475834811 -1.4451828709 0 -5.9641882529 -2.5158376218 -2.1509835427 0 -5.0169439325 -3.0583488004 -0.7313503175 0 -4.1811884579 -2.6418942081 -2.2641439822 0 1.7157810967 4.4896793672 -1.0303160408 0 0.6303290605 3.7553783904 -2.2482390649 0 2.2562495205 4.3316667276 -2.7297430193 Gaussian 16 10-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5082,-.0662,2.0003;3.5487,-1.6518,-1.4029;1.918,1.2654,2.4455;1.6935,-1.196,2.9044;-4.9744,-1.0203,-1.2051;2.276,2.5874,-1.6965;-.4439,-2.0202,.8512;-2.1854,1.8388,1.0621;.7491,2.1854,-.092;-.16,.0946,1.7049;-2.0769,-.4545,.5053;-3.825,.6746,-.1341;-2.8937,-1.3658,-.1776;2.2484,-.4476,.4309;2.8567,-1.66,.1933;2.3353,.4892,-.67;3.0256,-.0445,-1.7215;-.8465,-.8848,1.0102;3.007,-2.8894,1.0327;-2.6425,.827,.5449;-3.9105,-.6401,-.5309;1.6998,1.8238,-.7596;-4.809,1.7267,-.3739;-5.0258,-2.4162,-1.6125;1.6669,3.8823,-1.9344;-.462,1.0639,1.5706;3.2261,.4206,-2.6748;2.0308,-3.2461,1.3631;3.4966,-3.6835,.4671;3.6053,-2.6788,1.9206;-4.4149,2.6499,.0456;-5.7493,1.4725,.1143;-4.9652,1.8476,-1.4452;-5.9642,-2.5158,-2.151;-5.0169,-3.0583,-.7313;-4.1812,-2.6419,-2.2641;1.7158,4.4897,-1.0303;.6303,3.7554,-2.2482;2.2563,4.3317,-2.7297; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinon #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 thiencarbazone_methyl CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 0 0 0 2 2 2 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 675 A 650 A 650 1040 675 101 101 2760.4004403454 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472954880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.273129 0.000000 1.462565 5.096961 0.000000 1.458844 4.711982 2.513822 0.000000 7.294501 8.548765 8.127539 7.834528 0.000000 4.614940 4.435881 4.362604 5.985180 8.113265 0.000000 2.991549 4.599733 4.349160 3.076247 5.074829 5.926099 0.000000 4.260522 7.151278 4.368160 5.258286 4.592723 5.298574 4.238977 0.000000 3.166024 4.927501 2.941402 4.615661 6.653861 2.251097 4.472110 3.172329 0.000000 1.701745 5.144152 2.497433 2.557281 5.734992 4.870056 2.298193 2.749143 2.902863 0.000000 3.903666 6.059862 4.762484 4.529989 3.411977 5.748799 2.288578 2.362387 3.913041 2.327007 0.000000 5.792050 7.835402 6.323426 6.571555 2.311039 6.581933 4.434487 2.339758 4.817318 4.141365 2.177102 0.000000 5.080262 6.564083 6.079153 5.528977 2.346200 6.682829 2.736434 3.508258 5.088025 3.626262 1.401455 2.243343 0.000000 1.776659 2.550217 2.664969 2.643222 7.427871 3.706454 3.146132 5.028388 3.074715 2.777983 4.325900 6.201983 5.258714 0.000000 2.761109 1.739795 3.809310 2.986379 7.980647 4.684980 3.384720 6.198290 4.394326 3.803069 5.088253 7.085355 5.769793 1.377061 0.000000 2.850092 2.567750 3.237714 4.003536 7.483092 2.336636 4.041645 5.025795 2.393156 3.467270 4.662521 6.186339 5.570048 1.448093 2.374029 0.000000 4.019306 1.720004 4.506263 4.949716 8.075815 2.736751 4.749667 6.200834 3.579149 4.680508 5.582292 7.068780 6.258347 2.323607 2.510909 1.366405 0.000000 2.682360 5.072373 3.784932 3.183725 4.686791 5.397462 1.215075 3.035361 3.631385 1.383156 1.397838 3.551475 2.415226 3.178835 3.870590 3.851577 4.812616 0.000000 3.339722 2.785168 4.521564 2.845495 8.497351 6.162724 3.563352 7.022727 5.667218 4.402987 5.661550 7.793632 6.213257 2.626874 1.496249 3.842596 3.959711 4.343800 0.000000 4.488250 6.947590 4.960108 5.334828 3.451513 5.684545 3.610279 1.224786 3.708579 2.836364 1.401337 1.372085 2.322399 5.055507 6.045601 5.134999 6.166286 2.524389 6.779902 0.000000 6.008270 7.577848 6.816277 6.596617 1.315666 7.074444 3.979010 3.414440 5.466966 4.427791 2.114374 1.375918 1.298276 6.236517 6.881828 6.348590 7.062690 3.438523 7.440235 2.217566 0.000000 3.350555 3.989012 3.260730 4.748142 7.268634 1.338938 4.686889 4.291197 1.216689 3.538771 4.588512 5.677656 5.622526 2.622516 3.792538 1.480931 2.484698 4.117391 5.209258 4.642310 6.131805 0.000000 6.982696 9.073232 7.308499 7.846715 2.874742 7.258549 5.881639 2.992940 5.584070 5.347738 3.604851 1.460314 3.642849 7.428409 8.399588 7.256684 8.144542 4.943384 9.185694 2.519367 2.536401 6.520938 0.000000 7.827432 8.611079 8.845227 8.187808 1.455038 8.852082 5.217344 5.772879 7.538966 6.402008 4.126716 3.630515 2.776374 7.807996 8.121980 7.969664 8.394156 5.166303 8.470394 4.566500 2.359725 7.996227 4.329494 0.000000 5.576525 5.869409 5.108315 7.014561 8.287004 1.450609 6.859627 5.291112 2.667631 5.561335 6.227042 6.609949 7.171316 4.967948 6.054708 3.682213 4.160711 6.141120 7.513734 5.835445 7.316358 2.370318 7.001346 9.196052 0.000000 2.311554 5.683516 2.543686 3.395856 5.693044 4.526809 3.166909 1.956874 2.342853 1.024069 2.459310 3.790476 3.856540 3.306006 4.508850 3.629798 4.922395 2.063809 5.286990 2.421345 4.383206 3.268207 4.808004 6.562921 4.976049 0.000000 5.004429 2.452827 5.351788 6.007459 8.454857 2.560263 5.644348 6.727598 3.990084 5.545527 6.245029 7.499182 6.846792 3.369635 3.562432 2.194841 1.079452 5.645269 4.974853 6.706088 7.526775 2.822483 8.459460 8.790345 3.868192 5.660325 0.000000 3.284979 3.535039 4.640853 2.586974 7.786120 6.591770 2.808779 6.612367 5.767270 4.009571 5.040047 7.204483 5.491824 2.957718 2.136873 4.263635 4.555691 3.738865 1.090568 6.252971 6.758592 5.506356 8.632998 7.703210 7.862580 4.983275 5.583676 0.000000 4.403335 2.761716 5.558506 3.921694 9.035859 6.744999 4.294369 7.945733 6.504219 5.401517 6.441369 8.541670 6.828079 3.468466 2.139856 4.478006 4.272392 5.195166 1.090888 7.618316 8.069921 5.921453 9.947827 8.863530 8.145895 6.278968 5.175627 1.772758 0.000000 3.351146 3.479045 4.321933 2.611885 9.280783 6.525669 4.239533 7.394494 5.989113 4.681430 6.264022 8.406979 6.954389 3.006513 2.140589 4.284928 4.532174 4.885264 1.091230 7.295110 8.164224 5.575731 9.771059 9.329980 7.852841 5.538341 5.555848 1.763974 1.770302 0.000000 6.802986 9.166267 6.912434 7.763701 3.917569 6.914178 6.182784 2.581004 5.186609 5.233238 3.913385 2.069252 4.299928 7.358078 8.454078 7.123547 8.108177 5.114470 9.313578 2.591019 3.377913 6.222534 1.087909 5.365384 6.513599 4.523985 8.411558 8.834317 10.142962 9.809889 0.000000 7.654799 9.925486 8.016550 8.384516 2.924907 8.302206 6.394439 3.705891 6.540609 5.972367 4.165667 2.097882 4.036776 8.231009 9.158647 8.181819 9.092289 5.513356 9.825627 3.202228 2.874050 7.508417 1.089541 4.315879 8.062511 5.499419 9.457423 9.184490 10.592190 10.392540 1.780912 0.000000 7.578870 9.205121 7.928129 8.515890 2.877928 7.283214 6.377726 3.743514 5.882037 6.007191 4.176923 2.096390 4.027896 7.798933 8.727515 7.466158 8.216416 5.518974 9.598753 3.224436 2.852479 6.700245 1.089346 4.267500 6.954452 5.476183 8.405129 9.098184 10.288416 10.260176 1.780129 1.785304 0.000000 8.892187 9.581293 9.876953 9.270316 2.027542 9.703079 6.303369 6.600425 8.450374 7.441180 5.139688 4.338521 3.826855 8.853806 9.167105 8.950126 9.333153 6.232529 9.526700 5.429177 3.218789 8.916595 4.742509 1.086478 9.960750 7.545802 9.662216 8.763714 9.885545 10.400966 5.823194 4.591740 4.531614 0.000000 7.680683 8.706296 8.768154 7.856004 2.092824 9.273226 4.949248 5.934283 7.820013 6.282249 4.117458 3.963881 2.771210 7.807163 8.050112 8.163583 8.645559 5.014990 8.217329 4.728933 2.666914 8.303706 4.802855 1.090331 9.710496 6.560458 9.155744 7.354817 8.620175 9.028872 5.792208 4.666871 4.957863 1.790796 0.000000 7.562361 7.840483 8.639885 7.957153 2.092918 8.328423 4.905029 5.926504 7.233832 6.277885 4.108879 3.957658 2.763998 7.308721 7.518961 7.403338 7.679730 4.992905 7.912064 4.721383 2.661683 7.536086 4.801195 1.090417 8.767781 6.501602 8.025919 7.218822 8.215398 8.839876 5.778576 5.004368 4.630423 1.791029 1.794820 0.000000 5.475714 6.419974 4.745334 6.914432 8.668864 2.091945 7.112144 5.159966 2.669195 5.506023 6.417737 6.786629 7.500724 5.176404 6.373138 4.064169 4.769957 6.293976 7.770117 5.906847 7.630131 2.679582 7.116008 9.668475 1.090268 4.821176 4.641437 8.103693 8.497852 7.979077 6.490551 8.132703 7.196431 10.455386 10.118878 9.335734 0.000000 5.781436 6.202334 5.467107 7.224688 7.436961 2.092024 6.642108 4.749795 2.669861 5.445445 5.712634 5.814699 6.552297 5.240271 6.343786 4.008197 4.522618 5.859172 7.782464 5.204623 6.548918 2.662800 6.100397 8.395517 1.090439 4.798037 4.247464 8.001488 8.421669 8.223673 5.651341 7.175832 5.966137 9.100839 8.978837 8.004752 1.789061 0.000000 6.501832 6.263601 6.024905 7.912992 9.124175 2.027379 7.775600 6.349924 3.719616 6.592156 7.221431 7.555998 8.092974 5.729797 6.693602 4.360431 4.556270 7.129229 8.177032 6.855895 8.220819 3.237287 7.890083 9.990528 1.087112 6.046530 4.029930 8.615371 8.717803 8.520134 7.418527 8.963925 7.744059 10.714424 10.559604 9.501997 1.790287 1.790969 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6559,-.582,1.697;3.4641,-1.051,-2.1462;2.0998,.5625,2.4922;1.8943,-1.9269,2.2094;-5.0253,-.6351,-1.2302;2.1943,3.0636,-1.081;-.3755,-2.134,.1434;-2.0821,1.4603,1.6054;.7729,2.179,.4238;-.0271,-.3655,1.5692;-2.0203,-.5611,.3843;-3.8011,.6809,.2226;-2.8838,-1.2397,-.4863;2.291,-.4674,.0417;2.877,-1.5447,-.5846;2.3106,.756,-.7329;2.9287,.5701,-1.9372;-.7617,-1.1038,.6589;3.0759,-2.966,-.1614;-2.5763,.6418,.8399;-3.9182,-.457,-.542;1.6767,2.047,-.38;-4.7937,1.7417,.3703;-5.1094,-1.8469,-2.0312;1.577,4.3613,-.8829;-.3328,.5951,1.7495;3.0691,1.301,-2.719;2.1216,-3.4195,.1087;3.5241,-3.548,-.9679;3.7315,-3.0205,.7092;-4.369,2.5039,1.0201;-5.7015,1.3396,.8189;-5.0186,2.1739,-.6041;-6.0811,-1.7956,-2.5144;-5.0463,-2.7221,-1.3841;-4.3098,-1.8555,-2.7726;1.6872,4.6724,.1562;.5217,4.318,-1.154;2.1156,5.0359,-1.5436; 0.2728029 0.1321545 0.1189259 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= 650 RedAO= T EigKep= 2.33D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.21D-07 NBFU= 648 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= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.07678075679 -2008.07678076 1 2.002424560297e+03 -1.025099540950e+04 3.480124566881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773944358 LenY= 3773488058 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 4.6873 264.51 0.0248 0.000 101 102 0.69038 101 103 -0.12450 -2007.90452407 2 Singlet-A 4.8547 255.39 0.1162 0.000 101 102 0.11585 101 103 0.66927 101 104 0.14225 3 Singlet-A 4.9813 248.90 0.0786 0.000 98 102 -0.10764 99 102 -0.12061 99 103 -0.15317 100 102 0.61258 100 103 -0.20907 4 Singlet-A 5.1378 241.32 0.0022 0.000 98 102 -0.33888 99 102 0.30056 100 102 0.12725 100 103 0.48466 101 104 0.10774 5 Singlet-A 5.2018 238.35 0.0525 0.000 98 102 0.20514 99 102 -0.10706 101 103 -0.13076 101 104 0.63806 6 Singlet-A 5.2190 237.56 0.0067 0.000 97 102 -0.10145 98 102 0.46274 100 102 0.20366 100 103 0.37211 100 104 0.10351 101 104 -0.21786 7 Singlet-A 5.3974 229.71 0.0083 0.000 98 102 -0.17251 99 102 -0.37964 100 102 -0.10539 100 104 0.51658 8 Singlet-A 5.5661 222.75 0.2279 0.000 98 102 0.10381 99 102 0.37059 99 103 -0.36684 100 102 -0.11969 100 103 -0.19228 100 104 0.37472 9 Singlet-A 5.7703 214.86 0.2445 0.000 99 102 0.23316 99 103 0.50464 99 104 0.23677 99 105 0.10780 100 103 -0.12109 100 104 0.14123 100 105 0.21708 10 Singlet-A 5.8843 210.70 0.0127 0.000 94 103 0.18632 94 104 0.15520 95 103 0.34370 95 104 0.23405 96 103 -0.32072 96 104 -0.23764 97 103 -0.12333 99 103 -0.10493 100 105 0.12808 PT44786.500S 2022-06-10T08:11:20.000 -89.10490 -88.90730 -19.19555 -19.18384 -19.14889 -19.14836 -19.13570 -19.13337 -19.13179 -14.42242 -14.39652 -14.38085 -14.35762 -10.35363 -10.34104 -10.32879 -10.32490 -10.25081 -10.23772 -10.22882 -10.22813 -10.22441 -10.22158 -10.21350 -10.18029 -8.16527 -7.99351 -6.12851 -6.12765 -6.12620 -5.95626 -5.95239 -5.94979 -1.15783 -1.14493 -1.12691 -1.11260 -1.08951 -1.05004 -1.04411 -1.03935 -0.97583 -0.95572 -0.92454 -0.86653 -0.80702 -0.79746 -0.76481 -0.75265 -0.74789 -0.71353 -0.69486 -0.66385 -0.64011 -0.63418 -0.62606 -0.59292 -0.58719 -0.57877 -0.54884 -0.54489 -0.54003 -0.52774 -0.51053 -0.50799 -0.49738 -0.49279 -0.48716 -0.48503 -0.48456 -0.47747 -0.46715 -0.46012 -0.44912 -0.44516 -0.43855 -0.42751 -0.42109 -0.41688 -0.41427 -0.40218 -0.39784 -0.38971 -0.38739 -0.38448 -0.38017 -0.37139 -0.36523 -0.36078 -0.35486 -0.34776 -0.34388 -0.33114 -0.32387 -0.31938 -0.31398 -0.30845 -0.30494 -0.28877 -0.26755 -0.25521 -0.06345 -0.05514 -0.04192 -0.01126 -0.00260 0.00815 0.01564 0.01807 0.02312 0.02399 0.02777 0.03076 0.03177 0.03545 0.03676 0.03812 0.04126 0.04675 0.04830 0.05154 0.05366 0.05570 0.06178 0.06276 0.06610 0.07067 0.07443 0.07891 0.08083 0.08217 0.08635 0.08897 0.09201 0.09328 0.09541 0.10015 0.10956 0.11208 0.11336 0.11643 0.11859 0.12258 0.12637 0.12854 0.13227 0.13465 0.14031 0.14072 0.14314 0.14601 0.14724 0.15353 0.15485 0.15771 0.16265 0.16433 0.16655 0.17012 0.17181 0.17649 0.17884 0.18321 0.18599 0.18812 0.19184 0.19403 0.19530 0.20037 0.20338 0.20844 0.20976 0.21323 0.21529 0.21888 0.22229 0.22475 0.22725 0.23261 0.23462 0.23712 0.23927 0.24149 0.24325 0.25151 0.25234 0.25590 0.25954 0.26180 0.26383 0.26782 0.26875 0.27278 0.27702 0.27808 0.28211 0.28521 0.29039 0.29362 0.29474 0.29955 0.30113 0.30556 0.31098 0.31271 0.31532 0.31579 0.32056 0.32468 0.32877 0.32949 0.33055 0.33434 0.34131 0.34462 0.35042 0.35229 0.35483 0.35849 0.36394 0.36635 0.36777 0.37341 0.37901 0.38011 0.38702 0.38931 0.39613 0.39714 0.40282 0.40604 0.40983 0.41623 0.42342 0.42645 0.43074 0.43397 0.44024 0.44595 0.44758 0.45243 0.45314 0.46754 0.46877 0.47253 0.48230 0.49159 0.49509 0.50235 0.50721 0.51247 0.51455 0.52670 0.53252 0.53429 0.53879 0.54946 0.55852 0.56393 0.56961 0.57885 0.58053 0.59278 0.59854 0.60224 0.60734 0.61265 0.61453 0.62027 0.63092 0.63184 0.64116 0.64370 0.65773 0.66443 0.67028 0.67312 0.68194 0.68529 0.69192 0.69701 0.70379 0.70673 0.71862 0.71980 0.72292 0.73117 0.73507 0.73728 0.74257 0.74554 0.75504 0.75776 0.76149 0.77904 0.78355 0.79076 0.79630 0.81343 0.82023 0.83200 0.84024 0.84634 0.85436 0.86760 0.87206 0.87628 0.88579 0.89007 0.90127 0.91306 0.91930 0.92453 0.93843 0.94492 0.95151 0.95372 0.96380 0.96900 0.97657 0.98806 0.99424 1.00576 1.01286 1.01699 1.01993 1.02709 1.03597 1.04031 1.04560 1.05092 1.05537 1.05906 1.07780 1.08597 1.09078 1.10923 1.12328 1.12625 1.12723 1.13784 1.14422 1.14842 1.15951 1.16115 1.17126 1.17554 1.18723 1.19250 1.20425 1.20502 1.21120 1.21364 1.22317 1.22786 1.22972 1.24023 1.24890 1.26128 1.27448 1.28415 1.28780 1.29675 1.31046 1.31706 1.31797 1.32883 1.33086 1.34523 1.34794 1.36633 1.37728 1.37942 1.40830 1.41747 1.42728 1.43113 1.43896 1.44280 1.44843 1.45412 1.45697 1.46693 1.47548 1.47818 1.48245 1.48424 1.52226 1.54162 1.54341 1.54598 1.55603 1.56659 1.57898 1.58362 1.59343 1.59963 1.60487 1.61223 1.61957 1.63483 1.64903 1.65687 1.66585 1.67139 1.68079 1.68508 1.69705 1.70269 1.70899 1.71653 1.72312 1.73320 1.73669 1.74025 1.75349 1.76640 1.76902 1.78096 1.78690 1.79617 1.80317 1.82334 1.83161 1.83847 1.85212 1.85706 1.85994 1.87226 1.88292 1.89378 1.92199 1.95067 1.95457 1.96405 1.97738 1.98271 1.98792 1.99526 2.00287 2.02408 2.03428 2.04901 2.05453 2.06186 2.06470 2.08637 2.10014 2.10545 2.10923 2.11356 2.12079 2.12990 2.13938 2.14792 2.16487 2.18126 2.18910 2.20295 2.20651 2.21953 2.23565 2.25991 2.28109 2.32377 2.37924 2.38112 2.42007 2.43205 2.43809 2.44048 2.45213 2.45936 2.47546 2.48171 2.50040 2.50471 2.51726 2.52913 2.53218 2.54083 2.54441 2.54606 2.54934 2.55438 2.56174 2.57013 2.58452 2.58748 2.60567 2.63038 2.63454 2.63854 2.65695 2.67055 2.67885 2.70087 2.71077 2.72730 2.73938 2.75677 2.77930 2.79553 2.79790 2.80413 2.81028 2.81702 2.82066 2.82392 2.83168 2.83773 2.84981 2.85857 2.87827 2.88190 2.89000 2.89403 2.89745 2.90063 2.92054 2.92759 2.93953 2.94936 2.95653 2.98399 2.99459 3.00510 3.01586 3.02890 3.03744 3.04537 3.04838 3.05938 3.08754 3.09915 3.11021 3.12661 3.16847 3.17296 3.19339 3.21549 3.22124 3.22253 3.23193 3.25190 3.32341 3.33684 3.34597 3.36186 3.36962 3.39643 3.42116 3.44052 3.46778 3.50549 3.54515 3.55416 3.57338 3.58622 3.59666 3.60090 3.65221 3.67758 3.71695 3.74609 3.75620 3.77999 3.78688 3.80247 3.81089 3.83046 3.83708 3.84196 3.84684 3.93848 3.94392 3.96827 3.97904 4.00136 4.04160 4.04244 4.05815 4.06067 4.11224 4.17570 4.27469 4.33149 4.41192 4.55079 4.67819 4.79333 4.95288 4.97815 5.00705 5.05310 5.05580 5.05955 5.07260 5.09385 5.10514 5.11121 5.12216 5.16623 5.21934 5.27187 5.30950 5.34673 5.34884 5.37883 5.48688 5.63627 5.74752 5.83880 5.85807 5.90014 7.98975 8.19457 17.27101 17.36749 17.43542 17.46163 17.50996 17.56552 23.55305 23.76308 23.82168 23.85169 23.85661 23.86830 23.91446 23.92375 23.94480 23.96270 24.03931 24.09805 35.45507 35.51128 35.56934 35.65081 49.87677 49.89146 49.92360 49.93567 50.01165 50.02059 50.04869 189.16228 189.30767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N 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 0.582833 -0.195281 -0.299768 -0.225741 -0.239386 -0.130984 -0.327504 -0.436549 -0.334237 -0.330108 -0.119001 -0.372726 -0.176376 -0.454817 0.476742 -0.383691 -0.092895 0.149271 -0.235681 0.230606 0.355415 0.247258 -0.208367 -0.218220 -0.223730 0.389221 0.236005 0.199383 0.177527 0.211546 0.200308 0.204980 0.202775 0.197849 0.192355 0.191590 0.184943 0.188953 0.185503 -0.00000 -6.4546 3.5590 -10.9350 13.1872 -105.7565 -147.6219 -165.2498 -0.3002 -9.5142 -2.8186 33.7862 -8.0792 -25.7071 -0.3002 -9.5142 -2.8186 -243.5475 102.7611 -73.7283 6.3744 -26.3383 -89.0501 -42.6692 3.0348 -54.4896 -17.5166 -6569.4183 -2582.6478 -1917.1012 11.4671 156.6073 107.6562 -58.7434 -33.7950 1.1679 -1508.7166 -1479.1713 -822.0716 132.2104 -4.0433 112.0495 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 APULGAR 2022-06-10T00:00:00.000 0 Electronic spectrum thiencarbazone_methyl CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2008.0767808 RMSD=5.820e-09 PG=C01 [X(C12H14N4O7S2)] 0 1.5082169282 -0.0661593118 2.000309233 0 3.5486967536 -1.6517913655 -1.4029013933 0 1.9180174875 1.2653747192 2.4454795648 0 1.6934566212 -1.1959742069 2.9044285801 0 -4.9744183022 -1.0203002528 -1.2051235262 0 2.2759543078 2.58742344 -1.6965468587 0 -0.4438974977 -2.020177869 0.8512108281 0 -2.1854443129 1.8387667724 1.0621347259 0 0.7490768096 2.1853980806 -0.0920346348 0 -0.1599580685 0.0946103267 1.7048728506 0 -2.0768723988 -0.4544976715 0.5053389891 0 -3.8250122074 0.6746071663 -0.1341168439 0 -2.8936696907 -1.365808535 -0.1776188139 0 2.2483811396 -0.4475752881 0.430851918 0 2.8566695273 -1.6599536416 0.1933184356 0 2.3352829659 0.4891963989 -0.6700024543 0 3.0255831344 -0.0445413374 -1.7215123996 0 -0.8464768994 -0.8848135788 1.0102206699 0 3.0070339682 -2.8894462423 1.0326630329 0 -2.6424855643 0.8270106294 0.5448687492 0 -3.9105178009 -0.6400664444 -0.5309455255 0 1.699816175 1.8238502262 -0.7596494752 0 -4.8089766031 1.7266692683 -0.3739024931 0 -5.0258248835 -2.4162055571 -1.6124828878 0 1.6668911932 3.8823083856 -1.9344150779 0 -0.461981599 1.0638785808 1.5706408919 0 3.2261107577 0.4205696069 -2.6747574432 0 2.0308432992 -3.2460854866 1.3631150502 0 3.4966035057 -3.6834506962 0.4670516617 0 3.6053262516 -2.6788129962 1.9206173371 0 -4.4148614932 2.6498536628 0.0455623412 0 -5.7492876955 1.4724691857 0.1142540994 0 -4.9652239081 1.8475834811 -1.4451828709 0 -5.9641882529 -2.5158376218 -2.1509835427 0 -5.0169439325 -3.0583488004 -0.7313503175 0 -4.1811884579 -2.6418942081 -2.2641439822 0 1.7157810967 4.4896793672 -1.0303160408 0 0.6303290605 3.7553783904 -2.2482390649 0 2.2562495205 4.3316667276 -2.7297430193 Gaussian 16 10-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5082,-.0662,2.0003;3.5487,-1.6518,-1.4029;1.918,1.2654,2.4455;1.6935,-1.196,2.9044;-4.9744,-1.0203,-1.2051;2.276,2.5874,-1.6965;-.4439,-2.0202,.8512;-2.1854,1.8388,1.0621;.7491,2.1854,-.092;-.16,.0946,1.7049;-2.0769,-.4545,.5053;-3.825,.6746,-.1341;-2.8937,-1.3658,-.1776;2.2484,-.4476,.4309;2.8567,-1.66,.1933;2.3353,.4892,-.67;3.0256,-.0445,-1.7215;-.8465,-.8848,1.0102;3.007,-2.8894,1.0327;-2.6425,.827,.5449;-3.9105,-.6401,-.5309;1.6998,1.8238,-.7596;-4.809,1.7267,-.3739;-5.0258,-2.4162,-1.6125;1.6669,3.8823,-1.9344;-.462,1.0639,1.5706;3.2261,.4206,-2.6748;2.0308,-3.2461,1.3631;3.4966,-3.6835,.4671;3.6053,-2.6788,1.9206;-4.4149,2.6499,.0456;-5.7493,1.4725,.1143;-4.9652,1.8476,-1.4452;-5.9642,-2.5158,-2.151;-5.0169,-3.0583,-.7313;-4.1812,-2.6419,-2.2641;1.7158,4.4897,-1.0303;.6303,3.7554,-2.2482;2.2563,4.3317,-2.7297; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinon #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 thiencarbazone_methyl CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 0 0 0 2 2 2 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 1267 A 1117 A 1117 1632 1267 101 101 2760.4004403454 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472954880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.273129 0.000000 1.462565 5.096961 0.000000 1.458844 4.711982 2.513822 0.000000 7.294501 8.548765 8.127539 7.834528 0.000000 4.614940 4.435881 4.362604 5.985180 8.113265 0.000000 2.991549 4.599733 4.349160 3.076247 5.074829 5.926099 0.000000 4.260522 7.151278 4.368160 5.258286 4.592723 5.298574 4.238977 0.000000 3.166024 4.927501 2.941402 4.615661 6.653861 2.251097 4.472110 3.172329 0.000000 1.701745 5.144152 2.497433 2.557281 5.734992 4.870056 2.298193 2.749143 2.902863 0.000000 3.903666 6.059862 4.762484 4.529989 3.411977 5.748799 2.288578 2.362387 3.913041 2.327007 0.000000 5.792050 7.835402 6.323426 6.571555 2.311039 6.581933 4.434487 2.339758 4.817318 4.141365 2.177102 0.000000 5.080262 6.564083 6.079153 5.528977 2.346200 6.682829 2.736434 3.508258 5.088025 3.626262 1.401455 2.243343 0.000000 1.776659 2.550217 2.664969 2.643222 7.427871 3.706454 3.146132 5.028388 3.074715 2.777983 4.325900 6.201983 5.258714 0.000000 2.761109 1.739795 3.809310 2.986379 7.980647 4.684980 3.384720 6.198290 4.394326 3.803069 5.088253 7.085355 5.769793 1.377061 0.000000 2.850092 2.567750 3.237714 4.003536 7.483092 2.336636 4.041645 5.025795 2.393156 3.467270 4.662521 6.186339 5.570048 1.448093 2.374029 0.000000 4.019306 1.720004 4.506263 4.949716 8.075815 2.736751 4.749667 6.200834 3.579149 4.680508 5.582292 7.068780 6.258347 2.323607 2.510909 1.366405 0.000000 2.682360 5.072373 3.784932 3.183725 4.686791 5.397462 1.215075 3.035361 3.631385 1.383156 1.397838 3.551475 2.415226 3.178835 3.870590 3.851577 4.812616 0.000000 3.339722 2.785168 4.521564 2.845495 8.497351 6.162724 3.563352 7.022727 5.667218 4.402987 5.661550 7.793632 6.213257 2.626874 1.496249 3.842596 3.959711 4.343800 0.000000 4.488250 6.947590 4.960108 5.334828 3.451513 5.684545 3.610279 1.224786 3.708579 2.836364 1.401337 1.372085 2.322399 5.055507 6.045601 5.134999 6.166286 2.524389 6.779902 0.000000 6.008270 7.577848 6.816277 6.596617 1.315666 7.074444 3.979010 3.414440 5.466966 4.427791 2.114374 1.375918 1.298276 6.236517 6.881828 6.348590 7.062690 3.438523 7.440235 2.217566 0.000000 3.350555 3.989012 3.260730 4.748142 7.268634 1.338938 4.686889 4.291197 1.216689 3.538771 4.588512 5.677656 5.622526 2.622516 3.792538 1.480931 2.484698 4.117391 5.209258 4.642310 6.131805 0.000000 6.982696 9.073232 7.308499 7.846715 2.874742 7.258549 5.881639 2.992940 5.584070 5.347738 3.604851 1.460314 3.642849 7.428409 8.399588 7.256684 8.144542 4.943384 9.185694 2.519367 2.536401 6.520938 0.000000 7.827432 8.611079 8.845227 8.187808 1.455038 8.852082 5.217344 5.772879 7.538966 6.402008 4.126716 3.630515 2.776374 7.807996 8.121980 7.969664 8.394156 5.166303 8.470394 4.566500 2.359725 7.996227 4.329494 0.000000 5.576525 5.869409 5.108315 7.014561 8.287004 1.450609 6.859627 5.291112 2.667631 5.561335 6.227042 6.609949 7.171316 4.967948 6.054708 3.682213 4.160711 6.141120 7.513734 5.835445 7.316358 2.370318 7.001346 9.196052 0.000000 2.311554 5.683516 2.543686 3.395856 5.693044 4.526809 3.166909 1.956874 2.342853 1.024069 2.459310 3.790476 3.856540 3.306006 4.508850 3.629798 4.922395 2.063809 5.286990 2.421345 4.383206 3.268207 4.808004 6.562921 4.976049 0.000000 5.004429 2.452827 5.351788 6.007459 8.454857 2.560263 5.644348 6.727598 3.990084 5.545527 6.245029 7.499182 6.846792 3.369635 3.562432 2.194841 1.079452 5.645269 4.974853 6.706088 7.526775 2.822483 8.459460 8.790345 3.868192 5.660325 0.000000 3.284979 3.535039 4.640853 2.586974 7.786120 6.591770 2.808779 6.612367 5.767270 4.009571 5.040047 7.204483 5.491824 2.957718 2.136873 4.263635 4.555691 3.738865 1.090568 6.252971 6.758592 5.506356 8.632998 7.703210 7.862580 4.983275 5.583676 0.000000 4.403335 2.761716 5.558506 3.921694 9.035859 6.744999 4.294369 7.945733 6.504219 5.401517 6.441369 8.541670 6.828079 3.468466 2.139856 4.478006 4.272392 5.195166 1.090888 7.618316 8.069921 5.921453 9.947827 8.863530 8.145895 6.278968 5.175627 1.772758 0.000000 3.351146 3.479045 4.321933 2.611885 9.280783 6.525669 4.239533 7.394494 5.989113 4.681430 6.264022 8.406979 6.954389 3.006513 2.140589 4.284928 4.532174 4.885264 1.091230 7.295110 8.164224 5.575731 9.771059 9.329980 7.852841 5.538341 5.555848 1.763974 1.770302 0.000000 6.802986 9.166267 6.912434 7.763701 3.917569 6.914178 6.182784 2.581004 5.186609 5.233238 3.913385 2.069252 4.299928 7.358078 8.454078 7.123547 8.108177 5.114470 9.313578 2.591019 3.377913 6.222534 1.087909 5.365384 6.513599 4.523985 8.411558 8.834317 10.142962 9.809889 0.000000 7.654799 9.925486 8.016550 8.384516 2.924907 8.302206 6.394439 3.705891 6.540609 5.972367 4.165667 2.097882 4.036776 8.231009 9.158647 8.181819 9.092289 5.513356 9.825627 3.202228 2.874050 7.508417 1.089541 4.315879 8.062511 5.499419 9.457423 9.184490 10.592190 10.392540 1.780912 0.000000 7.578870 9.205121 7.928129 8.515890 2.877928 7.283214 6.377726 3.743514 5.882037 6.007191 4.176923 2.096390 4.027896 7.798933 8.727515 7.466158 8.216416 5.518974 9.598753 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8.615371 8.717803 8.520134 7.418527 8.963925 7.744059 10.714424 10.559604 9.501997 1.790287 1.790969 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6559,-.582,1.697;3.4641,-1.051,-2.1462;2.0998,.5625,2.4922;1.8943,-1.9269,2.2094;-5.0253,-.6351,-1.2302;2.1943,3.0636,-1.081;-.3755,-2.134,.1434;-2.0821,1.4603,1.6054;.7729,2.179,.4238;-.0271,-.3655,1.5692;-2.0203,-.5611,.3843;-3.8011,.6809,.2226;-2.8838,-1.2397,-.4863;2.291,-.4674,.0417;2.877,-1.5447,-.5846;2.3106,.756,-.7329;2.9287,.5701,-1.9372;-.7617,-1.1038,.6589;3.0759,-2.966,-.1614;-2.5763,.6418,.8399;-3.9182,-.457,-.542;1.6767,2.047,-.38;-4.7937,1.7417,.3703;-5.1094,-1.8469,-2.0312;1.577,4.3613,-.8829;-.3328,.5951,1.7495;3.0691,1.301,-2.719;2.1216,-3.4195,.1087;3.5241,-3.548,-.9679;3.7315,-3.0205,.7092;-4.369,2.5039,1.0201;-5.7015,1.3396,.8189;-5.0186,2.1739,-.6041;-6.0811,-1.7956,-2.5144;-5.0463,-2.7221,-1.3841;-4.3098,-1.8555,-2.7726;1.6872,4.6724,.1562;.5217,4.318,-1.154;2.1156,5.0359,-1.5436; 0.2728029 0.1321545 0.1189259 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= 1117 RedAO= T EigKep= 1.43D-06 NBF= 1117 NBsUse= 1115 1.00D-06 EigRej= 4.88D-07 NBFU= 1115 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= 1216 1216 1216 1216 1216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.08094475766 -2008.22009173701 -0.139146979353 -2008.21682410690 0.003267630109 -2008.22294941314 -0.006125306232 -2008.22309268089 -0.000143267755 -2008.22310839035 -0.000015709454 -2008.22311096876 -0.000002578414 -2008.22311116018 -0.000000191420 -2008.22311118701 -0.000000026829 -2008.22311118934 -0.000000002333 -2008.22311118945 -0.000000000107 -2008.22311118966 -0.000000000212 -2008.22311119 12 2.001820693002e+03 -1.025158378398e+04 3.481170478220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771631450 LenY= 3770024894 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. 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7.31672 7.32818 7.34772 7.35291 7.36369 7.37158 7.37497 7.37858 7.40542 7.40678 7.41411 7.43621 7.46148 7.49712 7.55841 7.56924 7.61540 7.65678 7.67489 7.70962 7.72070 7.73765 7.79483 7.86868 7.87268 7.90987 7.93132 7.93690 7.93988 7.95017 7.95568 7.99328 8.03470 8.03817 8.06579 8.07832 8.08882 8.09892 8.17313 8.17955 8.19970 8.25321 8.26973 8.30959 8.37254 8.38029 8.40817 8.56146 8.66130 8.70501 9.20336 10.14761 10.33238 10.45830 10.48327 10.49926 10.50849 10.57849 10.60668 10.64703 10.67837 10.73964 10.80741 10.89595 11.03345 11.11259 11.12007 11.33627 11.38533 11.53188 12.23310 14.34223 14.35435 14.38563 14.38810 14.39429 14.40692 14.40927 14.42686 14.43208 14.44135 14.45883 14.46644 14.47703 14.49141 14.49384 14.50362 14.50814 14.52329 14.52893 14.53288 14.66114 14.66816 14.68077 14.69312 14.77308 14.79250 14.85909 14.88081 14.93564 15.02192 15.06903 15.07580 15.08796 15.10336 15.22089 17.45403 17.85973 17.93273 17.96675 17.98743 18.27577 24.05423 24.28793 24.30233 24.38884 24.44603 24.65692 25.11509 25.14004 25.20723 25.25183 25.37002 25.51372 35.99021 36.09289 36.22796 36.27911 50.08401 50.18892 50.21891 50.27749 50.45507 50.47660 50.48213 189.61064 190.22678 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N N N N 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 1.194409 -0.307497 -0.637106 -0.632994 -0.602144 -0.582833 -0.822472 -0.846908 -0.706357 -0.624918 -0.678305 -0.810358 -0.728029 0.195706 0.479397 0.157625 -0.420262 1.420328 -0.539940 1.157698 1.349098 0.645452 -0.147210 -0.116415 -0.054992 0.333880 0.197184 0.197649 0.156481 0.197597 0.184694 0.174250 0.174676 0.168875 0.179988 0.180033 0.174612 0.178598 0.160508 -0.00000 -6.5019 3.6066 -10.7136 13.0408 -104.2737 -147.1780 -163.9667 -0.0985 -9.0943 -3.0800 34.1991 -8.7052 -25.4939 -0.0985 -9.0943 -3.0800 -245.5498 99.9578 -69.6656 7.9196 -23.8845 -87.7176 -41.4741 3.2290 -52.3552 -17.3290 -6516.0448 -2592.6628 -1902.4804 15.0930 163.9294 106.2549 -62.4977 -28.7820 -1.0647 -1507.1425 -1471.9827 -816.5164 127.3600 -3.4205 110.5952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 APULGAR 2022-06-10T00:00:00.000 0 Single Point thiencarbazone_methyl CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2008.2231112 RMSD=5.113e-09 Dipole=-2.264627,0.0855974,-4.6030276 Quadrupole=26.0973451,-8.9043492,-17.1929959,-1.5711475,-3.635104,-5.578719 PG=C01 [X(C12H14N4O7S2)] 0 1.5082169282 -0.0661593118 2.000309233 0 3.5486967536 -1.6517913655 -1.4029013933 0 1.9180174875 1.2653747192 2.4454795648 0 1.6934566212 -1.1959742069 2.9044285801 0 -4.9744183022 -1.0203002528 -1.2051235262 0 2.2759543078 2.58742344 -1.6965468587 0 -0.4438974977 -2.020177869 0.8512108281 0 -2.1854443129 1.8387667724 1.0621347259 0 0.7490768096 2.1853980806 -0.0920346348 0 -0.1599580685 0.0946103267 1.7048728506 0 -2.0768723988 -0.4544976715 0.5053389891 0 -3.8250122074 0.6746071663 -0.1341168439 0 -2.8936696907 -1.365808535 -0.1776188139 0 2.2483811396 -0.4475752881 0.430851918 0 2.8566695273 -1.6599536416 0.1933184356 0 2.3352829659 0.4891963989 -0.6700024543 0 3.0255831344 -0.0445413374 -1.7215123996 0 -0.8464768994 -0.8848135788 1.0102206699 0 3.0070339682 -2.8894462423 1.0326630329 0 -2.6424855643 0.8270106294 0.5448687492 0 -3.9105178009 -0.6400664444 -0.5309455255 0 1.699816175 1.8238502262 -0.7596494752 0 -4.8089766031 1.7266692683 -0.3739024931 0 -5.0258248835 -2.4162055571 -1.6124828878 0 1.6668911932 3.8823083856 -1.9344150779 0 -0.461981599 1.0638785808 1.5706408919 0 3.2261107577 0.4205696069 -2.6747574432 0 2.0308432992 -3.2460854866 1.3631150502 0 3.4966035057 -3.6834506962 0.4670516617 0 3.6053262516 -2.6788129962 1.9206173371 0 -4.4148614932 2.6498536628 0.0455623412 0 -5.7492876955 1.4724691857 0.1142540994 0 -4.9652239081 1.8475834811 -1.4451828709 0 -5.9641882529 -2.5158376218 -2.1509835427 0 -5.0169439325 -3.0583488004 -0.7313503175 0 -4.1811884579 -2.6418942081 -2.2641439822 0 1.7157810967 4.4896793672 -1.0303160408 0 0.6303290605 3.7553783904 -2.2482390649 0 2.2562495205 4.3316667276 -2.7297430193