Gaussian 16 GINC-FUENTE APULGAR Optimization cloransulam_methyl CONF23 water EM64L-G16RevC.01 13-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 110 110 710 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C15H13ClFN5O5S)] C1[X(C15H13ClFN5O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 416.70740319999976 0 1 AuxInfo=1/0/N:27,28,26,24,21,22,20,17,19,23,15,16,25,14,18,1,3,13,12,11,10,9,8,5,6,7,4,2/E:(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:41nClSFOO1O1OO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;s9;;;s2s11s12;s9s12;s10;s16;s4s9s13;s1s16;s15;s17;s19;s3s13s20;s21s22;s7s8s17;s4;s26;s7;s10;s20;s21;s22;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:4.5813,.0268,1.5535;1.4946,1.8604,1.0933;-5.3523,1.1045,-1.3489;-2.5157,-1.6362,.8726;1.7575,1.1873,2.3441;1.7095,3.2785,.9233;-.45,-1.3012,-1.9878;.6987,.5885,-2.2415;-1.9009,.4615,.4106;2.3742,1.1019,-.0844;-.6827,.3459,.9506;-.9667,2.404,.0345;-3.9775,-.2615,-.2594;-.1994,1.5286,.6805;-2.0706,1.7034,-.1447;2.4425,-.31,-.0737;1.5647,-1.1177,-.8154;-2.8507,-.5125,.3229;3.417,-.9227,.7112;-3.2912,1.9869,-.7702;1.6611,-2.5021,-.728;3.5011,-2.3033,.7999;-4.1705,.9505,-.7773;2.6168,-3.0885,.0836;.5716,-.507,-1.7415;-3.3711,-2.7974,.7225;-3.1319,-3.4838,-.5977;-1.4072,-.8619,-2.9603;2.2378,1.5234,-1.0004;-3.4938,2.9473,-1.2185;.9966,-3.1326,-1.3007;4.2614,-2.7602,1.4178;2.684,-4.1654,.1476;-3.0863,-3.4352,1.5553;-4.4115,-2.506,.8548;-3.4486,-2.8773,-1.4448;-2.0827,-3.7477,-.7248;-3.7129,-4.4062,-.6164;-2.1638,-1.6385,-3.0012;-.9444,-.7541,-3.9403;-1.87,.0809,-2.6706; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3875559/Gau-9849.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3875559/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimi #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 cloransulam_methyl CONF23 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 40 41 35 32 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 0 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 4 4 7 7 8 9 9 9 10 10 11 12 12 13 13 15 16 16 17 17 19 20 20 21 21 22 22 24 26 26 26 27 27 27 28 28 28 19 5 6 10 14 23 18 26 25 28 25 11 15 18 16 29 14 14 15 18 23 20 17 19 21 25 22 23 30 24 31 24 32 33 27 34 35 36 37 38 39 40 41 1.7225 1.4445 1.4443 1.6542 1.7749 1.3218 1.295 1.45 1.3172 1.4335 1.2109 1.3375 1.371 1.3633 1.4135 1.0175 1.3058 1.3313 1.3197 1.2929 1.332 1.4005 1.4047 1.3932 1.3905 1.4889 1.386 1.3592 1.0791 1.3842 1.0804 1.3826 1.081 1.0808 1.5071 1.087 1.0885 1.0889 1.0893 1.0903 1.085 1.0892 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 5 5 5 6 6 10 18 25 11 11 15 2 2 16 9 14 18 2 2 11 9 9 12 10 10 17 16 16 21 4 4 9 1 1 16 15 15 23 17 17 24 19 19 24 3 3 13 21 21 22 7 7 8 4 4 4 27 27 34 26 26 26 36 36 37 7 7 7 39 39 40 2 2 2 2 2 2 4 7 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 6 10 14 10 14 14 26 28 15 18 18 16 29 29 14 15 23 11 12 12 12 20 20 17 19 19 21 25 25 9 13 13 16 22 22 23 30 30 24 31 31 24 32 32 13 20 20 22 33 33 8 17 17 27 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 122.1652 107.8227 106.7361 106.6965 107.3466 104.8467 119.8866 117.3864 110.763 126.7891 122.3351 118.5695 112.3125 115.2887 100.101 101.4729 118.5566 118.3231 122.6852 118.8538 108.8065 118.1757 133.0149 122.6956 118.5136 118.79 119.7362 120.6201 119.5866 114.3513 125.8095 119.8332 120.3876 118.4751 121.1055 114.316 121.9628 123.7134 120.4354 120.3382 119.2238 119.5864 120.0146 120.3958 113.8116 119.4594 126.7284 120.3136 119.9854 119.6944 123.3433 112.7228 123.9138 111.2114 103.6535 109.6891 111.2413 112.3375 108.3237 112.4328 111.4294 108.4085 108.9251 107.6333 107.8368 105.7759 110.915 111.6165 109.4669 109.4666 109.5181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 5 5 6 6 14 14 5 5 6 6 10 10 26 26 18 18 18 28 28 25 25 25 15 18 11 11 18 18 11 11 15 15 2 2 29 29 9 9 15 15 14 14 23 23 18 18 9 9 12 12 10 10 19 19 10 10 17 17 16 16 25 25 16 16 21 21 1 1 16 16 15 15 30 30 17 17 31 31 19 19 32 32 4 4 4 34 34 34 35 35 35 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 26 10 10 10 10 10 10 14 14 14 14 14 14 18 18 26 26 26 25 25 28 28 28 11 11 15 15 15 15 18 18 18 18 16 16 16 16 14 14 14 14 15 15 18 18 23 23 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 16 29 16 29 16 29 11 12 11 12 11 12 9 13 27 34 35 8 17 39 40 41 14 14 12 20 12 20 4 13 4 13 17 19 17 19 2 12 2 11 9 20 4 9 3 20 23 30 23 30 21 25 21 25 1 22 1 22 24 31 24 31 7 8 7 8 24 32 24 32 3 13 3 13 22 33 22 33 21 33 21 33 36 37 38 36 37 38 36 37 38 41.3969 179.9213 174.2598 -47.2158 -72.0659 66.4585 -37.3243 146.9975 -169.8814 14.4404 76.9033 -98.775 -173.2116 7.6889 81.7614 -158.6215 -43.1196 3.8426 -174.5801 -179.0732 62.3263 -60.0967 -0.1182 176.0619 -0.2168 179.2437 -176.5965 2.8641 2.5508 -178.291 178.3227 -2.5192 93.8037 -85.8567 -43.5357 136.8039 -175.3999 0.4474 175.0747 -0.5817 0.4356 -178.9141 179.9397 0.8855 -179.9991 0.2983 -1.5963 179.3836 177.7053 -1.3147 -178.0616 4.6973 1.5979 -175.6433 -4.4531 177.6268 175.873 -2.0471 -0.0687 -179.4726 177.2012 -2.2026 -157.5016 24.0862 25.2531 -153.1591 -177.018 2.3294 0.941 -179.7116 -179.6043 0.0833 -0.6037 179.0838 -1.0668 179.8731 178.3436 -0.7164 0.6364 179.6992 -178.7084 0.3544 -67.3386 55.2754 173.793 177.6678 -59.7181 58.7995 56.0413 178.6553 -62.827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 738 A 710 A 1143 738 3290.5977787116 41 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= 710 RedAO= T EigKep= 1.94D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.29D-07 NBFU= 706 Berny optimization. local minimum Step number 17 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00572 0.00809 0.00889 0.01061 0.01394 0.01662 0.01773 0.01940 0.02104 0.02194 0.02237 0.02250 0.02261 0.02291 0.02295 0.02311 0.02338 0.02356 0.02456 0.02633 0.02701 0.02760 0.02780 0.02904 0.03400 0.04327 0.05110 0.05394 0.05713 0.05991 0.06109 0.07020 0.09741 0.10291 0.10725 0.11059 0.11745 0.12292 0.13611 0.14725 0.15269 0.15709 0.15970 0.15998 0.16000 0.16006 0.16028 0.16046 0.16152 0.16312 0.17812 0.20249 0.20632 0.22108 0.22780 0.23687 0.23943 0.24665 0.24766 0.24936 0.24956 0.24976 0.25037 0.25088 0.25202 0.25665 0.26015 0.26615 0.27320 0.28725 0.29323 0.31289 0.32229 0.32524 0.34535 0.34836 0.34876 0.34921 0.34924 0.35108 0.35175 0.35322 0.35543 0.35839 0.35893 0.35937 0.36100 0.36147 0.38238 0.40520 0.42307 0.42536 0.43523 0.44504 0.44961 0.45085 0.47020 0.48184 0.48425 0.49139 0.50423 0.52318 0.53184 0.56015 0.57230 0.58505 0.60819 0.62270 0.63491 0.65127 0.69353 0.76272 0.92975 0.97878 0.98511 2.84929 -9.17804942e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.31587 2.75631 2.75730 3.18491 3.39872 2.53836 2.47059 2.78809 2.51618 2.74351 2.30946 2.57152 2.62288 2.59769 2.70063 1.93042 2.49328 2.53904 2.52504 2.46708 2.52947 2.65293 2.67196 2.64615 2.63982 2.82071 2.63074 2.58109 2.03927 2.62621 2.04294 2.62577 2.04525 2.04627 2.85806 2.05537 2.05790 2.06120 2.06365 2.06618 2.05238 2.05991 2.05980 2.11726 1.88722 1.87388 1.85214 1.87721 1.83808 2.08316 2.03774 1.92896 2.21780 2.13307 2.07893 1.90151 1.96385 1.74819 1.77736 2.06054 2.05898 2.14548 2.07384 1.89640 2.06133 2.32526 2.13272 2.08314 2.06726 2.09166 2.10818 2.08256 1.99652 2.19519 2.09144 2.10792 2.05719 2.11727 1.99413 2.13635 2.15242 2.10404 2.08308 2.09602 2.08816 2.08861 2.10629 1.98350 2.07519 2.22446 2.09728 2.09684 2.08892 2.14759 1.96774 2.16774 1.92883 1.79126 1.89277 1.95717 1.97296 1.91138 1.94608 1.93209 1.89337 1.90497 1.89144 1.89473 1.83449 1.91744 1.92127 1.93236 1.93242 1.92410 0.75668 3.04128 3.05338 -0.94520 -1.24237 1.04223 -0.70886 2.54022 -3.01389 0.23519 1.29943 -1.73468 -3.00459 0.14604 1.39092 -2.80228 -0.78075 0.05011 -3.07655 3.09197 1.01241 -1.10963 0.00058 3.05500 -0.00517 3.11777 -3.06456 0.05837 0.04812 -3.10193 3.09319 -0.05686 1.65080 -1.50374 -0.60576 2.52288 -3.03414 0.00450 3.02562 -0.00762 0.00708 -3.11193 -3.12639 0.02469 3.13539 0.00370 -0.02869 3.13795 3.08864 -0.02790 -3.12269 0.06165 0.03174 -3.06710 -0.07081 3.11478 3.05832 -0.03927 -0.00317 -3.13578 3.09630 -0.03631 -2.77471 0.38202 0.40941 -2.71704 -3.08110 0.04376 0.01773 -3.14060 -3.13244 -0.00122 -0.01616 3.11507 -0.01906 3.14072 3.11348 -0.00993 0.01193 3.13542 -3.11275 0.01074 -1.15117 0.97319 3.05044 -3.13817 -1.01381 1.06344 0.97388 3.09824 -1.10770 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00004 0.00000 0.00000 -0.00003 0.00004 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00005 0.00005 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00006 -0.00000 -0.00000 0.00006 0.00000 0.00000 -0.00005 0.00000 0.00005 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00012 0.00001 -0.00011 0.00002 -0.00012 0.00002 0.00006 0.00006 0.00006 0.00007 0.00005 0.00006 -0.00018 -0.00017 0.00017 0.00021 0.00021 0.00005 0.00004 -0.00032 -0.00032 -0.00033 -0.00002 -0.00003 0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00016 -0.00018 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00006 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00008 -0.00008 -0.00003 -0.00004 0.00001 0.00001 -0.00000 -0.00000 -0.00007 0.00002 -0.00007 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00006 -0.00008 -0.00006 -0.00005 -0.00008 -0.00006 -0.00010 -0.00013 -0.00011 3.31586 2.75630 2.75729 3.18487 3.39872 2.53836 2.47056 2.78813 2.51618 2.74351 2.30946 2.57154 2.62290 2.59769 2.70064 1.93040 2.49329 2.53905 2.52504 2.46710 2.52945 2.65292 2.67195 2.64615 2.63981 2.82071 2.63074 2.58110 2.03927 2.62621 2.04295 2.62577 2.04525 2.04627 2.85804 2.05537 2.05790 2.06120 2.06365 2.06618 2.05238 2.05991 2.05980 2.11726 1.88722 1.87388 1.85216 1.87720 1.83807 2.08319 2.03774 1.92896 2.21779 2.13308 2.07894 1.90156 1.96390 1.74818 1.77737 2.06053 2.05898 2.14548 2.07384 1.89639 2.06132 2.32527 2.13271 2.08314 2.06727 2.09167 2.10816 2.08257 1.99653 2.19520 2.09142 2.10792 2.05720 2.11726 1.99412 2.13635 2.15243 2.10404 2.08309 2.09602 2.08816 2.08861 2.10629 1.98349 2.07517 2.22448 2.09728 2.09684 2.08892 2.14763 1.96772 2.16773 1.92878 1.79126 1.89277 1.95723 1.97296 1.91138 1.94603 1.93209 1.89342 1.90497 1.89144 1.89472 1.83448 1.91745 1.92125 1.93236 1.93241 1.92411 0.75655 3.04129 3.05327 -0.94517 -1.24249 1.04225 -0.70880 2.54028 -3.01382 0.23526 1.29948 -1.73462 -3.00477 0.14587 1.39109 -2.80207 -0.78054 0.05015 -3.07651 3.09165 1.01209 -1.10996 0.00057 3.05498 -0.00514 3.11779 -3.06453 0.05840 0.04810 -3.10195 3.09316 -0.05689 1.65078 -1.50377 -0.60593 2.52271 -3.03412 0.00450 3.02562 -0.00761 0.00706 -3.11194 -3.12638 0.02471 3.13545 0.00368 -0.02871 3.13793 3.08862 -0.02793 -3.12272 0.06167 0.03172 -3.06708 -0.07080 3.11480 3.05832 -0.03926 -0.00315 -3.13575 3.09627 -0.03633 -2.77479 0.38194 0.40938 -2.71708 -3.08109 0.04376 0.01773 -3.14060 -3.13251 -0.00120 -0.01622 3.11508 -0.01907 3.14070 3.11346 -0.00995 0.01193 3.13543 -3.11275 0.01075 -1.15123 0.97310 3.05038 -3.13822 -1.01389 1.06339 0.97378 3.09811 -1.10781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.000864 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.457080e-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 R41 R42 R43 1 2 2 2 2 3 4 4 7 7 8 9 9 9 10 10 11 12 12 13 13 15 16 16 17 17 19 20 20 21 21 22 22 24 26 26 26 27 27 27 28 28 28 19 5 6 10 14 23 18 26 25 28 25 11 15 18 16 29 14 14 15 18 23 20 17 19 21 25 22 23 30 24 31 24 32 33 27 34 35 36 37 38 39 40 41 1.7547 1.4586 1.4591 1.6854 1.7985 1.3432 1.3074 1.4754 1.3315 1.4518 1.2221 1.3608 1.388 1.3746 1.4291 1.0215 1.3194 1.3436 1.3362 1.3055 1.3385 1.4039 1.4139 1.4003 1.3969 1.4927 1.3921 1.3659 1.0791 1.3897 1.0811 1.3895 1.0823 1.0828 1.5124 1.0877 1.089 1.0907 1.092 1.0934 1.0861 1.0901 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 5 5 5 6 6 10 18 25 11 11 15 2 2 16 9 14 18 2 2 11 9 9 12 10 10 17 16 16 21 4 4 9 1 1 16 15 15 23 17 17 24 19 19 24 3 3 13 21 21 22 7 7 8 4 4 4 27 27 34 26 26 26 36 36 37 7 7 7 39 39 40 2 2 2 2 2 2 4 7 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 6 10 14 10 14 14 26 28 15 18 18 16 29 29 14 15 23 11 12 12 12 20 20 17 19 19 21 25 25 9 13 13 16 22 22 23 30 30 24 31 31 24 32 32 13 20 20 22 33 33 8 17 17 27 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 121.3098 108.1297 107.3654 106.1197 107.556 105.3143 119.3565 116.7537 110.5211 127.0706 122.2159 119.1137 108.9483 112.5205 100.1639 101.8353 118.0601 117.9708 122.9268 118.8222 108.6556 118.1053 133.2277 122.1958 119.3549 118.4453 119.8434 120.7899 119.322 114.3921 125.7753 119.8305 120.7752 117.8682 121.3106 114.2553 122.4036 123.3246 120.5529 119.3517 120.0934 119.6428 119.6687 120.6814 113.646 118.8994 127.4523 120.1654 120.1402 119.6862 123.048 112.7434 124.2026 110.514 102.6317 108.4478 112.1374 113.0422 109.514 111.5021 110.7007 108.4821 109.1469 108.3715 108.5603 105.1084 109.8612 110.0805 110.7162 110.7193 110.2427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 5 5 6 6 14 14 5 5 6 6 10 10 26 26 18 18 18 28 28 25 25 25 15 18 11 11 18 18 11 11 15 15 2 2 29 29 9 9 15 15 14 14 23 23 18 18 9 9 12 12 10 10 19 19 10 10 17 17 16 16 25 25 16 16 21 21 1 1 16 16 15 15 30 30 17 17 31 31 19 19 32 32 4 4 4 34 34 34 35 35 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 10 10 10 10 10 10 14 14 14 14 14 14 18 18 26 26 26 25 25 28 28 28 11 11 15 15 15 15 18 18 18 18 16 16 16 16 14 14 14 14 15 15 18 18 23 23 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 16 29 16 29 16 29 11 12 11 12 11 12 9 13 27 34 35 8 17 39 40 41 14 14 12 20 12 20 4 13 4 13 17 19 17 19 2 12 2 11 9 20 4 9 3 20 23 30 23 30 21 25 21 25 1 22 1 22 24 31 24 31 7 8 7 8 24 32 24 32 3 13 3 13 22 33 22 33 21 33 21 33 36 37 38 36 37 38 36 37 43.3543 174.2525 174.9461 -54.1557 -71.1826 59.7156 -40.6145 145.5439 -172.683 13.4754 74.4517 -99.3898 -172.1506 8.3673 79.6937 -160.559 -44.7339 2.8709 -176.2734 177.1569 58.0067 -63.5769 0.0334 175.0388 -0.2961 178.635 -175.5865 3.3446 2.7569 -177.7275 177.2265 -3.2579 94.584 -86.1579 -34.7076 144.5505 -173.8433 0.2576 173.3552 -0.4365 0.4056 -178.3004 -179.1292 1.4145 179.6445 0.2123 -1.6437 179.7913 176.9663 -1.5987 -178.9171 3.5325 1.8184 -175.732 -4.0572 178.4638 175.2288 -2.2503 -0.1818 -179.667 177.4046 -2.0805 -158.9792 21.888 23.4577 -155.6751 -176.5339 2.5071 1.0161 -179.943 -179.4758 -0.0698 -0.9257 178.4802 -1.0921 179.9498 178.3893 -0.5688 0.6835 179.6463 -178.3475 0.6153 -65.9573 55.7596 174.7774 -179.8039 -58.0869 60.9308 55.799 177.516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0580114070 PCM SMD-Coulomb. 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3.052374 3.900908 0.000000 7.850715 6.124443 5.408607 5.149477 7.128631 6.761672 2.090759 2.647942 4.600280 5.356903 5.010659 5.020697 4.785205 5.175094 4.612540 5.142507 4.021798 4.670220 6.378344 4.746006 4.528350 6.706911 4.789585 5.903364 2.652709 5.649850 4.816835 1.090057 4.710141 5.178146 4.095607 7.766534 6.507252 6.475082 6.182989 4.097127 4.508081 5.626379 1.790347 0.000000 7.772179 5.370699 3.817881 3.895025 6.333264 6.019955 2.093437 2.689377 3.053256 5.100368 3.794313 3.691223 3.131832 4.019469 2.987431 5.067180 4.088067 3.115133 6.370398 3.017549 4.777245 6.828502 3.038476 6.138185 2.694644 4.582841 4.150621 1.089999 4.577005 3.596234 4.483136 7.901966 6.822790 5.507795 4.947159 3.383994 4.133805 5.096845 1.790332 1.788442 0.000000 C15H13ClFN5O5S 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 0 0 416.70740319999976 AuxInfo=1/0/N:27,28,26,24,21,22,20,17,19,23,15,16,25,14,18,1,3,13,12,11,10,9,8,5,6,7,4,2/E:(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:41nClSFOO1O1OO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;s9;;;s2s11s12;s9s12;s10;s16;s4s9s13;s1s16;s15;s17;s19;s3s13s20;s21s22;s7s8s17;s4;s26;s7;s10;s20;s21;s22;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:4.9487,.0261,-.5141;1.8596,-2.0127,-.3545;-5.448,-1.2736,.3639;-2.2254,1.2337,-1.6884;2.4126,-1.6109,-1.6429;2.0805,-3.3519,.181;-.8546,1.5739,1.5827;.258,-.205,2.3821;-1.6832,-.7396,-.7422;2.426,-.9412,.8166;-.3538,-.648,-1.0178;-.8022,-2.5391,.198;-3.8888,-.0265,-.6618;.0828,-1.7431,-.4254;-1.9492,-1.8837,-.0028;2.4427,.4585,.5285;1.3836,1.3173,.9028;-2.6555,.1879,-1.0322;3.5469,1.0102,-.1326;-3.2744,-2.1207,.3954;1.4406,2.6743,.5763;3.5919,2.3622,-.4615;-4.1554,-1.1462,.0215;2.5326,3.1903,-.1112;.2258,.8034,1.6923;-3.1339,2.3759,-1.9047;-3.2101,3.2352,-.6625;-2.0075,1.2004,2.382;1.9715,-1.1521,1.7068;-3.5594,-2.9893,.9689;.629,3.3248,.8711;4.4583,2.7604,-.9734;2.5694,4.2431,-.3616;-2.6659,2.8979,-2.7362;-4.1036,1.9906,-2.2165;-3.6777,2.7008,.1654;-2.214,3.5644,-.3592;-3.8146,4.1179,-.8881;-2.7474,1.9718,2.1896;-1.7359,1.1813,3.4375;-2.3785,.224,2.0704; 0.2741609 0.1260877 0.1042661 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= 726 726 726 726 726 MxSgAt= 41 MxSgA2= 41. 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= 710 RedAO= T EigKep= 1.99D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.76D-07 NBFU= 706 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= 726 726 726 726 726 MxSgAt= 41 MxSgA2= 41. 1 -3.51831033e+00 4.81116796e+00 7.43004137e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 16 9 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011894661 0.006442897 0.007536132 -0.006035172 -0.002542675 -0.006831626 -0.015249152 0.002508952 -0.007690886 0.008537575 -0.005803370 0.006915535 0.003682396 -0.005664684 0.015670618 0.004313835 0.017662703 -0.000615729 -0.006526243 -0.010638149 0.002566798 0.001304935 0.015725164 -0.007340650 -0.006677395 -0.005207400 -0.000118556 0.006371877 0.004356606 -0.004780047 0.009261947 -0.012613191 0.009178745 0.005108265 0.014696790 -0.003759493 -0.010927302 -0.005864523 -0.002726923 0.006330014 0.006619892 0.003186998 -0.010806578 0.004376620 -0.006033263 0.001511456 -0.003770400 -0.001965226 -0.002350176 0.000275726 -0.002070852 -0.001123029 0.001455928 -0.000603749 -0.003487199 -0.004790380 -0.002528858 0.000870498 0.006315978 -0.002075491 -0.002610154 -0.004427310 -0.002101418 0.003102365 -0.003536005 0.002980989 0.008538489 0.000985318 0.003300167 0.000149026 -0.004547923 0.000138268 0.008158265 -0.005602985 0.005699794 -0.006276040 -0.008766045 0.001512002 -0.000114025 -0.002207806 -0.003864969 -0.009201422 0.001831312 -0.007339791 -0.002478892 0.000277319 -0.000262793 -0.000488828 -0.000208396 -0.000331231 -0.001375783 0.001218332 -0.000995088 0.001056441 0.000126424 0.000635375 0.000179461 -0.001548188 0.000106487 0.001445107 0.000222733 0.001084300 -0.000350334 0.002024764 -0.000101846 -0.000210244 0.002153539 -0.000425136 0.002290074 0.000472220 0.000572866 -0.001451986 -0.001878027 0.000359938 -0.000259828 -0.001748983 0.000884055 0.002709601 0.000279722 -0.000182873 0.001183497 0.001337499 0.002417427 0.017662703 0.005553945 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2187.95496514207 -2187.95496689853 -0.000001756465 -2187.95496686340 0.000000035134 -2187.95496692789 -0.000000064487 -2187.95496692841 -0.000000000527 -2187.95496692847 -0.000000000057 -2187.95496692862 -0.000000000145 -2187.95496692879 -0.000000000178 -2187.95496692878 0.000000000017 -2187.95496693 9 2.181360090227e+03 -1.167331812115e+04 4.041868000188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323517856 LenY= 11322972474 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) PT85952.400S 2022-06-13T13:58:27.000 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 40 41 Cl S F O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.398247 1.248048 -0.124999 -0.068948 -0.197862 -0.185832 0.106667 -0.260875 -0.281672 -0.346990 0.413705 0.007790 -0.164467 -0.981979 -0.041037 -0.062071 0.843830 -0.015402 -0.222732 -0.117380 -0.404388 -0.371408 0.002426 -0.458026 -0.449987 -0.067955 -0.497653 -0.317987 0.361850 0.194330 0.184142 0.191494 0.180870 0.199219 0.198310 0.168240 0.171425 0.175323 0.195829 0.198431 0.199476 -0.00000 -101.56527 -89.10275 -24.71918 -19.19956 -19.18692 -19.15397 -19.15287 -19.13543 -14.45128 -14.38328 -14.37498 -14.35229 -14.34606 -10.35646 -10.32980 -10.32794 -10.29162 -10.28697 -10.25820 -10.25696 -10.23758 -10.22204 -10.22068 -10.20899 -10.20262 -10.19920 -10.19611 -10.16301 -9.48001 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2.48396 2.49598 2.50533 2.51015 2.52610 2.54830 2.55572 2.57068 2.57343 2.58908 2.60367 2.61963 2.63391 2.64177 2.64529 2.64895 2.65491 2.67622 2.67816 2.68451 2.68726 2.70833 2.72189 2.73100 2.73657 2.74159 2.74774 2.75339 2.76327 2.76974 2.78706 2.79247 2.79699 2.80435 2.80671 2.81439 2.81635 2.82142 2.82560 2.82904 2.84058 2.84108 2.84911 2.85385 2.86221 2.86683 2.88118 2.88895 2.89584 2.90181 2.91962 2.92093 2.93657 2.95795 2.95876 2.97892 2.98880 3.00873 3.01405 3.02599 3.04000 3.05645 3.06091 3.07628 3.09419 3.10284 3.10718 3.13236 3.14727 3.18349 3.18654 3.20752 3.21431 3.22963 3.24833 3.26318 3.26992 3.28968 3.31486 3.34119 3.36244 3.38362 3.39041 3.39632 3.44016 3.46840 3.51399 3.52813 3.54021 3.56901 3.59194 3.60257 3.61598 3.64269 3.67580 3.74733 3.75628 3.75886 3.77258 3.81012 3.81963 3.82409 3.85443 3.86955 3.90307 3.92313 3.95762 3.95924 3.97427 3.97872 3.98288 4.01383 4.02758 4.04957 4.05329 4.08338 4.09163 4.10927 4.13790 4.15155 4.24560 4.25077 4.33114 4.34576 4.44326 4.47147 4.67472 4.74094 4.83020 4.84916 4.88842 5.02212 5.02641 5.07313 5.08239 5.09021 5.10565 5.13545 5.15279 5.17734 5.27320 5.29472 5.30068 5.39095 5.41897 5.44409 5.64662 5.83662 5.90103 6.32588 6.41241 6.75259 8.21062 9.79779 17.35679 17.43397 17.56067 23.55145 23.69767 23.83560 23.84909 23.86672 23.87534 23.90778 23.94472 23.95139 23.97051 23.98949 24.01334 24.05561 24.12106 24.16155 25.90055 26.21418 26.70752 35.48006 35.53750 35.56293 35.68364 35.70038 49.86453 49.91765 49.93387 49.94835 50.02871 66.79075 189.32696 215.79396 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 40 41 Cl S F O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.414901 1.160633 -0.136014 -0.081296 -0.208463 -0.201723 0.086737 -0.267105 -0.230609 -0.311231 0.402687 0.022813 -0.146995 -0.985730 0.009013 -0.018767 0.839505 -0.047069 -0.258059 -0.092363 -0.385410 -0.351283 -0.009871 -0.489683 -0.476824 -0.069290 -0.500945 -0.305745 0.347476 0.198534 0.187105 0.195043 0.183912 0.202219 0.201723 0.169668 0.173271 0.177698 0.198962 0.199223 0.203354 -0.00000 -3.74057812e+00 5.06292890e+00 6.71833972e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.5076 12.8687 1.7076 16.0908 -177.2486 -168.4980 -174.6935 14.7672 4.8925 -3.3100 -3.7686 4.9820 -1.2134 14.7672 4.8925 -3.3100 -40.7363 155.2513 8.3981 -66.9157 87.7136 -0.3738 -54.4614 24.9131 -21.2905 -1.1891 -8947.0678 -3567.1505 -1392.5630 17.1288 -6.1898 180.5385 -67.0683 8.1032 -13.3434 -1780.6435 -1561.5232 -791.1555 -121.3389 -8.8528 -46.8380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2187.9549669 2.119E-9 6.639E-6 0.2896531,3.7560866,-4.0457397,-9.7250986,-5.0692296,-3.9323568 C01 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AuxInfo=1/0/N:27,28,26,24,21,22,20,17,19,23,15,16,25,14,18,1,3,13,12,11,10,9,8,5,6,7,4,2/E:(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:41nClSFOO1O1OO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;s9;;;s2s11s12;s9s12;s10;s16;s4s9s13;s1s16;s15;s17;s19;s3s13s20;s21s22;s7s8s17;s4;s26;s7;s10;s20;s21;s22;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:4.6461,-.0099,1.5704;1.5244,1.922,1.0725;-5.3888,1.0858,-1.3709;-2.5078,-1.6438,.8948;1.8168,1.3127,2.3651;1.7581,3.3424,.8336;-.4492,-1.3433,-1.9977;.6782,.5861,-2.217;-1.9189,.4846,.4402;2.4033,1.0984,-.1064;-.676,.3883,.9857;-.9885,2.452,.0375;-3.9995,-.2741,-.249;-.2025,1.586,.699;-2.102,1.734,-.136;2.4582,-.3289,-.0623;1.5679,-1.1404,-.8026;-2.8616,-.5114,.3454;3.4323,-.9544,.7255;-3.325,1.9953,-.7737;1.6508,-2.5314,-.7054;3.5028,-2.3413,.8232;-4.1934,.9411,-.7756;2.6049,-3.1269,.111;.5716,-.5307,-1.732;-3.3574,-2.8353,.7072;-3.1046,-3.4586,-.6474;-1.4285,-.8696,-2.9591;2.1355,1.4514,-1.0268;-3.5424,2.9433,-1.2412;.9697,-3.1443,-1.2791;4.2661,-2.7968,1.4407;2.6627,-4.2059,.182;-3.0416,-3.4832,1.5218;-4.3963,-2.5446,.8555;-3.4217,-2.7991,-1.4563;-2.0458,-3.6948,-.7721;-3.6786,-4.3868,-.7144;-2.1351,-1.687,-3.0694;-.9397,-.6516,-3.9087;-1.9265,.0218,-2.5778; Gaussian 16 GINC-FUENTE APULGAR Optimization cloransulam_methyl CONF23 water EM64L-G16RevC.01 117 C1[X(C15H13ClFN5O5S)] 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 0 0 416.70740319999976 AuxInfo=1/0/N:27,28,26,24,21,22,20,17,19,23,15,16,25,14,18,1,3,13,12,11,10,9,8,5,6,7,4,2/E:(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:41nClSFOO1O1OO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;s9;;;s2s11s12;s9s12;s10;s16;s4s9s13;s1s16;s15;s17;s19;s3s13s20;s21s22;s7s8s17;s4;s26;s7;s10;s20;s21;s22;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:4.6461,-.0099,1.5704;1.5244,1.922,1.0725;-5.3888,1.0858,-1.3709;-2.5078,-1.6438,.8948;1.8168,1.3127,2.3651;1.7581,3.3424,.8336;-.4492,-1.3433,-1.9977;.6782,.5861,-2.217;-1.9189,.4846,.4402;2.4033,1.0984,-.1064;-.676,.3883,.9857;-.9885,2.452,.0375;-3.9995,-.2741,-.249;-.2025,1.586,.699;-2.102,1.734,-.136;2.4582,-.3289,-.0623;1.5679,-1.1404,-.8026;-2.8616,-.5114,.3454;3.4323,-.9544,.7255;-3.325,1.9953,-.7737;1.6508,-2.5314,-.7054;3.5028,-2.3413,.8232;-4.1934,.9411,-.7756;2.6049,-3.1269,.111;.5716,-.5307,-1.732;-3.3574,-2.8353,.7072;-3.1046,-3.4586,-.6474;-1.4285,-.8696,-2.9591;2.1355,1.4514,-1.0268;-3.5424,2.9433,-1.2412;.9697,-3.1443,-1.2791;4.2661,-2.7968,1.4407;2.6627,-4.2059,.182;-3.0416,-3.4832,1.5218;-4.3963,-2.5446,.8555;-3.4217,-2.7991,-1.4563;-2.0458,-3.6948,-.7721;-3.6786,-4.3868,-.7144;-2.1351,-1.687,-3.0694;-.9397,-.6516,-3.9087;-1.9265,.0218,-2.5778; Optimization cloransulam_methyl CONF23 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 40 41 35 32 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 0 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimidine/cloransulam_methyl/water/CONF23/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 4 4 7 7 8 9 9 9 10 10 11 12 12 13 13 15 16 16 17 17 19 20 20 21 21 22 22 24 26 26 26 27 27 27 28 28 28 19 5 6 10 14 23 18 26 25 28 25 11 15 18 16 29 14 14 15 18 23 20 17 19 21 25 22 23 30 24 31 24 32 33 27 34 35 36 37 38 39 40 41 1.7547 1.4586 1.4591 1.6854 1.7985 1.3432 1.3074 1.4754 1.3315 1.4518 1.2221 1.3608 1.388 1.3746 1.4291 1.0215 1.3194 1.3436 1.3362 1.3055 1.3385 1.4039 1.4139 1.4003 1.3969 1.4927 1.3921 1.3659 1.0791 1.3897 1.0811 1.3895 1.0823 1.0828 1.5124 1.0877 1.089 1.0907 1.092 1.0934 1.0861 1.0901 1.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 5 5 5 6 6 10 18 25 11 11 15 2 2 16 9 14 18 2 2 11 9 9 12 10 10 17 16 16 21 4 4 9 1 1 16 15 15 23 17 17 24 19 19 24 3 3 13 21 21 22 7 7 8 4 4 4 27 27 34 26 26 26 36 36 37 7 7 7 39 39 40 2 2 2 2 2 2 4 7 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 6 10 14 10 14 14 26 28 15 18 18 16 29 29 14 15 23 11 12 12 12 20 20 17 19 19 21 25 25 9 13 13 16 22 22 23 30 30 24 31 31 24 32 32 13 20 20 22 33 33 8 17 17 27 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 121.3098 108.1297 107.3654 106.1197 107.556 105.3143 119.3565 116.7537 110.5211 127.0706 122.2159 119.1137 108.9483 112.5205 100.1639 101.8353 118.0601 117.9708 122.9268 118.8222 108.6556 118.1053 133.2277 122.1958 119.3549 118.4453 119.8434 120.7899 119.322 114.3921 125.7753 119.8305 120.7752 117.8682 121.3106 114.2553 122.4036 123.3246 120.5529 119.3517 120.0934 119.6428 119.6687 120.6814 113.646 118.8994 127.4523 120.1654 120.1402 119.6862 123.048 112.7434 124.2026 110.514 102.6317 108.4478 112.1374 113.0422 109.514 111.5021 110.7007 108.4821 109.1469 108.3715 108.5603 105.1084 109.8612 110.0805 110.7162 110.7193 110.2427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 5 5 6 6 14 14 5 5 6 6 10 10 26 26 18 18 18 28 28 25 25 25 15 18 11 11 18 18 11 11 15 15 2 2 29 29 9 9 15 15 14 14 23 23 18 18 9 9 12 12 10 10 19 19 10 10 17 17 16 16 25 25 16 16 21 21 1 1 16 16 15 15 30 30 17 17 31 31 19 19 32 32 4 4 4 34 34 34 35 35 35 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 26 10 10 10 10 10 10 14 14 14 14 14 14 18 18 26 26 26 25 25 28 28 28 11 11 15 15 15 15 18 18 18 18 16 16 16 16 14 14 14 14 15 15 18 18 23 23 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 16 29 16 29 16 29 11 12 11 12 11 12 9 13 27 34 35 8 17 39 40 41 14 14 12 20 12 20 4 13 4 13 17 19 17 19 2 12 2 11 9 20 4 9 3 20 23 30 23 30 21 25 21 25 1 22 1 22 24 31 24 31 7 8 7 8 24 32 24 32 3 13 3 13 22 33 22 33 21 33 21 33 36 37 38 36 37 38 36 37 38 43.3543 174.2525 174.9461 -54.1557 -71.1826 59.7156 -40.6145 145.5439 -172.683 13.4754 74.4517 -99.3898 -172.1506 8.3673 79.6937 -160.559 -44.7339 2.8709 -176.2734 177.1569 58.0067 -63.5769 0.0334 175.0388 -0.2961 178.635 -175.5865 3.3446 2.7569 -177.7275 177.2265 -3.2579 94.584 -86.1579 -34.7076 144.5505 -173.8433 0.2576 173.3552 -0.4365 0.4056 -178.3004 -179.1292 1.4145 179.6445 0.2123 -1.6437 179.7913 176.9663 -1.5987 -178.9171 3.5325 1.8184 -175.732 -4.0572 178.4638 175.2288 -2.2503 -0.1818 -179.667 177.4046 -2.0805 -158.9792 21.888 23.4577 -155.6751 -176.5339 2.5071 1.0161 -179.943 -179.4758 -0.0698 -0.9257 178.4802 -1.0921 179.9498 178.3893 -0.5688 0.6835 179.6463 -178.3475 0.6153 -65.9573 55.7596 174.7774 -179.8039 -58.0869 60.9308 55.799 177.516 -63.4663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00255 0.00408 0.00479 0.00582 0.00627 0.00859 0.01257 0.01368 0.01472 0.01680 0.01765 0.01896 0.02011 0.02035 0.02197 0.02278 0.02327 0.02531 0.02567 0.02668 0.02720 0.02783 0.03216 0.03771 0.04224 0.04396 0.04448 0.04502 0.04922 0.05311 0.06094 0.06197 0.07208 0.08137 0.08296 0.09161 0.09273 0.09794 0.11093 0.11265 0.11871 0.12101 0.12259 0.12342 0.12474 0.12558 0.13233 0.13981 0.15377 0.16091 0.16434 0.16490 0.17212 0.17970 0.18634 0.18805 0.18904 0.19040 0.19371 0.19586 0.20055 0.20574 0.21160 0.21757 0.21798 0.22434 0.23246 0.23524 0.23676 0.24089 0.24394 0.25040 0.25436 0.26541 0.27957 0.29216 0.30154 0.30434 0.31849 0.33268 0.33677 0.33825 0.34222 0.34322 0.34446 0.34572 0.34822 0.35071 0.35358 0.35962 0.36004 0.36196 0.36309 0.36670 0.36924 0.37984 0.39330 0.40240 0.41346 0.42717 0.44206 0.45395 0.46054 0.46614 0.48122 0.48330 0.49049 0.50863 0.51401 0.51697 0.53809 0.57900 0.58827 0.62422 0.77319 0.90114 3.16454 Angle between quadratic step and forces= 82.20 degrees. 1 2 0.00020471 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.31587 2.75631 2.75730 3.18491 3.39872 2.53836 2.47059 2.78809 2.51618 2.74351 2.30946 2.57152 2.62288 2.59769 2.70063 1.93042 2.49328 2.53904 2.52504 2.46708 2.52947 2.65293 2.67196 2.64615 2.63982 2.82071 2.63074 2.58109 2.03927 2.62621 2.04294 2.62577 2.04525 2.04627 2.85806 2.05537 2.05790 2.06120 2.06365 2.06618 2.05238 2.05991 2.05980 2.11726 1.88722 1.87388 1.85214 1.87721 1.83808 2.08316 2.03774 1.92896 2.21780 2.13307 2.07893 1.90151 1.96385 1.74819 1.77736 2.06054 2.05898 2.14548 2.07384 1.89640 2.06133 2.32526 2.13272 2.08314 2.06726 2.09166 2.10818 2.08256 1.99652 2.19519 2.09144 2.10792 2.05719 2.11727 1.99413 2.13635 2.15242 2.10404 2.08308 2.09602 2.08816 2.08861 2.10629 1.98350 2.07519 2.22446 2.09728 2.09684 2.08892 2.14759 1.96774 2.16774 1.92883 1.79126 1.89277 1.95717 1.97296 1.91138 1.94608 1.93209 1.89337 1.90497 1.89144 1.89473 1.83449 1.91744 1.92127 1.93236 1.93242 1.92410 0.75668 3.04128 3.05338 -0.94520 -1.24237 1.04223 -0.70886 2.54022 -3.01389 0.23519 1.29943 -1.73468 -3.00459 0.14604 1.39092 -2.80228 -0.78075 0.05011 -3.07655 3.09197 1.01241 -1.10963 0.00058 3.05500 -0.00517 3.11777 -3.06456 0.05837 0.04812 -3.10193 3.09319 -0.05686 1.65080 -1.50374 -0.60576 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0.00007 0.00007 -0.00051 -0.00052 -0.00053 -0.00000 -0.00008 0.00001 -0.00002 0.00008 0.00005 -0.00000 0.00001 -0.00009 -0.00007 -0.00005 -0.00009 -0.00019 -0.00023 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00007 0.00005 0.00003 -0.00001 -0.00002 -0.00003 -0.00005 -0.00006 -0.00006 -0.00002 -0.00003 0.00002 0.00004 0.00006 0.00000 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00009 -0.00009 -0.00005 -0.00005 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00000 -0.00004 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00019 0.00013 0.00019 0.00021 0.00015 0.00021 0.00013 0.00007 0.00013 -0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00005 0.00006 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00005 0.00002 0.00006 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00000 -0.00007 -0.00002 -0.00001 0.00007 0.00000 0.00001 -0.00008 0.00000 0.00006 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00015 0.00001 0.00017 -0.00000 0.00015 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 -0.00020 -0.00022 0.00023 0.00027 0.00027 0.00007 0.00007 -0.00051 -0.00052 -0.00053 -0.00000 -0.00008 0.00001 -0.00002 0.00008 0.00005 -0.00000 0.00001 -0.00009 -0.00007 -0.00005 -0.00009 -0.00019 -0.00023 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00007 0.00005 0.00003 -0.00001 -0.00002 -0.00003 -0.00005 -0.00006 -0.00006 -0.00002 -0.00003 0.00002 0.00004 0.00006 0.00000 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00009 -0.00009 -0.00005 -0.00005 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00000 -0.00004 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00019 0.00013 0.00019 0.00021 0.00015 0.00021 0.00013 0.00007 0.00013 3.31585 2.75630 2.75729 3.18486 3.39873 2.53837 2.47054 2.78815 2.51617 2.74349 2.30946 2.57155 2.62290 2.59770 2.70063 1.93040 2.49330 2.53907 2.52506 2.46711 2.52945 2.65291 2.67194 2.64614 2.63981 2.82071 2.63074 2.58110 2.03927 2.62621 2.04294 2.62576 2.04525 2.04627 2.85805 2.05537 2.05790 2.06120 2.06365 2.06618 2.05238 2.05991 2.05980 2.11726 1.88723 1.87388 1.85214 1.87719 1.83809 2.08320 2.03777 1.92896 2.21779 2.13307 2.07898 1.90153 1.96391 1.74819 1.77737 2.06052 2.05899 2.14547 2.07383 1.89639 2.06132 2.32527 2.13271 2.08313 2.06727 2.09167 2.10818 2.08256 1.99652 2.19520 2.09142 2.10792 2.05720 2.11725 1.99412 2.13635 2.15243 2.10404 2.08309 2.09603 2.08817 2.08861 2.10629 1.98349 2.07517 2.22449 2.09728 2.09684 2.08892 2.14762 1.96771 2.16775 1.92877 1.79124 1.89276 1.95724 1.97296 1.91139 1.94600 1.93209 1.89343 1.90497 1.89144 1.89475 1.83449 1.91746 1.92125 1.93236 1.93241 1.92410 0.75667 3.04143 3.05340 -0.94503 -1.24238 1.04238 -0.70894 2.54014 -3.01396 0.23512 1.29935 -1.73475 -3.00480 0.14581 1.39114 -2.80201 -0.78048 0.05018 -3.07648 3.09146 1.01188 -1.11015 0.00058 3.05493 -0.00516 3.11775 -3.06448 0.05843 0.04811 -3.10192 3.09310 -0.05693 1.65075 -1.50383 -0.60595 2.52265 -3.03414 0.00449 3.02563 -0.00761 0.00707 -3.11191 -3.12633 0.02474 3.13541 0.00369 -0.02871 3.13793 3.08860 -0.02796 -3.12276 0.06163 0.03171 -3.06709 -0.07077 3.11485 3.05832 -0.03925 -0.00316 -3.13576 3.09627 -0.03633 -2.77480 0.38192 0.40937 -2.71709 -3.08109 0.04375 0.01772 -3.14063 -3.13248 -0.00122 -0.01619 3.11507 -0.01906 3.14071 3.11347 -0.00994 0.01193 3.13543 -3.11274 0.01076 -1.15099 0.97332 3.05063 -3.13796 -1.01366 1.06365 0.97400 3.09831 -1.10757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.001126 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.889100e-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 R41 R42 R43 1 2 2 2 2 3 4 4 7 7 8 9 9 9 10 10 11 12 12 13 13 15 16 16 17 17 19 20 20 21 21 22 22 24 26 26 26 27 27 27 28 28 28 19 5 6 10 14 23 18 26 25 28 25 11 15 18 16 29 14 14 15 18 23 20 17 19 21 25 22 23 30 24 31 24 32 33 27 34 35 36 37 38 39 40 41 1.7547 1.4586 1.4591 1.6854 1.7985 1.3432 1.3074 1.4754 1.3315 1.4518 1.2221 1.3608 1.388 1.3746 1.4291 1.0215 1.3194 1.3436 1.3362 1.3055 1.3385 1.4039 1.4139 1.4003 1.3969 1.4927 1.3921 1.3659 1.0791 1.3897 1.0811 1.3895 1.0823 1.0828 1.5124 1.0877 1.089 1.0907 1.092 1.0934 1.0861 1.0901 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 5 5 5 6 6 10 18 25 11 11 15 2 2 16 9 14 18 2 2 11 9 9 12 10 10 17 16 16 21 4 4 9 1 1 16 15 15 23 17 17 24 19 19 24 3 3 13 21 21 22 7 7 8 4 4 4 27 27 34 26 26 26 36 36 37 7 7 7 39 39 40 2 2 2 2 2 2 4 7 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 6 10 14 10 14 14 26 28 15 18 18 16 29 29 14 15 23 11 12 12 12 20 20 17 19 19 21 25 25 9 13 13 16 22 22 23 30 30 24 31 31 24 32 32 13 20 20 22 33 33 8 17 17 27 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 121.3098 108.1297 107.3654 106.1197 107.556 105.3143 119.3565 116.7537 110.5211 127.0706 122.2159 119.1137 108.9483 112.5205 100.1639 101.8353 118.0601 117.9708 122.9268 118.8222 108.6556 118.1053 133.2277 122.1958 119.3549 118.4453 119.8434 120.7899 119.322 114.3921 125.7753 119.8305 120.7752 117.8682 121.3106 114.2553 122.4036 123.3246 120.5529 119.3517 120.0934 119.6428 119.6687 120.6814 113.646 118.8994 127.4523 120.1654 120.1402 119.6862 123.048 112.7434 124.2026 110.514 102.6317 108.4478 112.1374 113.0422 109.514 111.5021 110.7007 108.4821 109.1469 108.3715 108.5603 105.1084 109.8612 110.0805 110.7162 110.7193 110.2427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 5 5 6 6 14 14 5 5 6 6 10 10 26 26 18 18 18 28 28 25 25 25 15 18 11 11 18 18 11 11 15 15 2 2 29 29 9 9 15 15 14 14 23 23 18 18 9 9 12 12 10 10 19 19 10 10 17 17 16 16 25 25 16 16 21 21 1 1 16 16 15 15 30 30 17 17 31 31 19 19 32 32 4 4 4 34 34 34 35 35 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 26 26 26 26 26 26 26 26 10 10 10 10 10 10 14 14 14 14 14 14 18 18 26 26 26 25 25 28 28 28 11 11 15 15 15 15 18 18 18 18 16 16 16 16 14 14 14 14 15 15 18 18 23 23 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 16 29 16 29 16 29 11 12 11 12 11 12 9 13 27 34 35 8 17 39 40 41 14 14 12 20 12 20 4 13 4 13 17 19 17 19 2 12 2 11 9 20 4 9 3 20 23 30 23 30 21 25 21 25 1 22 1 22 24 31 24 31 7 8 7 8 24 32 24 32 3 13 3 13 22 33 22 33 21 33 21 33 36 37 38 36 37 38 36 37 43.3543 174.2525 174.9461 -54.1557 -71.1826 59.7156 -40.6145 145.5439 -172.683 13.4754 74.4517 -99.3898 -172.1506 8.3673 79.6937 -160.559 -44.7339 2.8709 -176.2734 177.1569 58.0067 -63.5769 0.0334 175.0388 -0.2961 178.635 -175.5865 3.3446 2.7569 -177.7275 177.2265 -3.2579 94.584 -86.1579 -34.7076 144.5505 -173.8433 0.2576 173.3552 -0.4365 0.4056 -178.3004 -179.1292 1.4145 179.6445 0.2123 -1.6437 179.7913 176.9663 -1.5987 -178.9171 3.5325 1.8184 -175.732 -4.0572 178.4638 175.2288 -2.2503 -0.1818 -179.667 177.4046 -2.0805 -158.9792 21.888 23.4577 -155.6751 -176.5339 2.5071 1.0161 -179.943 -179.4758 -0.0698 -0.9257 178.4802 -1.0921 179.9498 178.3893 -0.5688 0.6835 179.6463 -178.3475 0.6153 -65.9573 55.7596 174.7774 -179.8039 -58.0869 60.9308 55.799 177.516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 710 A 710 1143 738 110 110 3262.1849894382 41 41 41 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 -0.0578178710 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.704735 0.000000 10.514295 7.379868 0.000000 7.369095 5.385654 4.569903 0.000000 3.222671 1.458575 8.119706 5.440973 0.000000 4.485642 1.459101 7.812202 6.562237 2.543291 0.000000 6.361610 4.897270 5.540108 3.562935 5.587646 5.902813 0.000000 5.517545 3.649895 6.146030 4.980522 4.776957 4.250827 2.245281 0.000000 6.679864 3.784522 3.960023 2.254607 4.283257 4.673550 3.382889 3.716907 0.000000 3.011661 1.685381 7.894026 5.713193 2.549081 2.516946 4.204197 2.773640 4.399617 0.000000 5.368839 2.683544 5.315168 2.737400 2.995124 3.830656 3.456925 3.482798 1.360792 3.343429 0.000000 6.337142 2.768940 4.817939 4.451748 3.819075 2.995099 4.340101 3.367812 2.213227 3.654734 2.292444 0.000000 8.838863 6.089593 2.244607 2.325784 6.571172 6.884831 4.099451 5.147169 2.319362 6.549778 3.606829 4.071798 0.000000 5.178317 1.798525 5.606472 3.972933 2.632119 2.635679 3.989152 3.205970 2.055771 2.770625 1.319388 1.343603 4.333122 0.000000 7.175593 3.827104 3.570486 3.554738 4.667924 4.292715 3.958146 3.657532 1.387970 4.549965 2.258854 1.336196 2.765086 2.080174 0.000000 2.748471 2.688244 8.080185 5.225505 2.999711 3.843333 3.636942 2.940811 4.480311 1.429114 3.381679 4.429828 6.460618 3.365399 5.005635 0.000000 4.047765 3.591147 7.326222 4.443592 4.014160 4.775795 2.353223 2.402583 4.042550 2.488954 3.251110 4.488392 5.661450 3.580787 4.708912 1.413941 0.000000 7.623457 5.068285 3.447246 1.307378 5.412353 6.035848 3.464348 4.505575 1.374637 5.523999 2.448789 3.519195 1.305525 3.405145 2.418758 5.338521 4.618826 0.000000 1.754681 3.469063 9.293535 5.982390 3.230721 4.612676 4.757427 4.314709 5.548658 2.442369 4.329975 5.623231 7.526245 4.434679 6.212746 1.400282 2.417883 6.320943 0.000000 8.547184 5.189523 2.333056 4.085934 6.062689 5.498747 4.573289 4.482731 2.394406 5.836378 3.563084 2.515113 2.425026 3.476576 1.403868 6.273301 5.811526 2.784056 7.524011 0.000000 4.528656 4.796928 7.942499 4.543436 4.922657 6.073022 2.737079 3.598547 4.811597 3.755130 4.098656 5.687917 6.101613 4.728695 5.709772 2.432380 1.396932 5.054379 2.776418 6.727230 0.000000 2.701959 4.706613 9.778526 6.051358 4.309453 5.945420 4.956967 5.078450 6.125923 3.728928 4.993935 6.615497 7.855383 5.400784 6.995820 2.434111 2.798151 6.639457 1.392127 8.244757 2.408885 0.000000 9.194818 6.088638 1.343242 3.508982 6.791488 6.616365 4.553166 5.092775 2.619151 6.632429 3.972432 3.635267 1.338536 4.303226 2.326330 6.809263 6.125814 2.267180 7.999907 1.365854 6.798440 8.518348 0.000000 4.001472 5.252013 9.156483 5.380814 5.040983 6.564332 4.117644 4.787244 5.797865 4.235729 4.887307 6.636383 7.203132 5.517110 6.770774 2.807159 2.420018 6.064474 2.404611 7.885669 1.389730 1.389498 7.971911 0.000000 5.270501 3.845673 6.186275 4.197882 4.662034 4.794860 1.331506 1.222114 3.457153 2.941375 3.128461 3.802828 4.812521 3.315044 3.850227 2.527440 1.492653 4.012891 3.795115 4.741650 2.494331 4.289469 5.078078 3.777746 0.000000 8.531301 6.826264 4.880598 1.475392 6.835660 8.021706 4.242686 6.045044 3.627968 7.022931 4.202332 5.832263 2.808251 5.431532 4.813030 6.379278 5.423146 2.403595 7.045460 5.052670 5.212503 6.878930 4.142332 5.999067 5.167085 0.000000 8.768414 7.303231 5.137280 2.455225 7.487327 8.490707 3.653644 5.756048 4.258754 7.169100 4.833658 6.315159 3.331661 5.973517 5.313102 6.409532 5.218263 3.119368 7.133572 5.459813 4.845346 6.860706 4.534185 5.769187 4.823274 1.512420 0.000000 7.625968 5.724255 4.693607 4.076356 6.606124 6.502307 1.451803 2.666053 3.691792 5.166595 4.208361 4.495132 3.782761 4.573271 3.899019 4.877522 3.701579 3.619654 6.100105 4.071986 4.162056 6.386647 3.961264 5.548755 2.370869 4.585473 3.854326 0.000000 3.896660 2.236549 7.541039 5.901958 3.409642 2.679416 3.928538 2.071021 4.418711 1.021534 3.617284 3.448688 6.420335 2.909081 4.339333 2.050418 2.662688 5.541372 3.246624 5.493400 4.025105 4.435879 6.354453 4.740907 2.621405 7.180186 7.191042 4.671521 0.000000 9.147596 5.662999 2.622299 5.164740 6.662260 5.706135 5.339969 4.931768 3.392427 6.327952 4.438909 2.898108 3.397875 4.094134 2.181526 6.935802 6.556210 3.862148 8.228478 1.079135 7.565056 9.045697 2.156294 8.744454 5.406948 6.101108 6.444254 4.685997 5.874581 0.000000 5.608917 5.613009 7.637529 4.366968 5.819140 6.867464 2.402722 3.857457 4.946552 4.629405 4.507463 6.073401 5.830218 5.259543 5.877013 3.409211 2.144914 4.924418 3.857354 6.716836 1.081080 3.388441 6.603156 2.146329 2.682275 4.771231 4.134953 3.707745 4.748009 7.577575 0.000000 2.815606 5.469880 10.779454 6.892988 4.872486 6.659391 6.014057 6.139648 7.072656 4.586526 5.897122 7.558403 8.805613 6.302970 7.972840 3.408469 3.880307 7.564842 2.144989 9.246269 3.393521 1.082300 9.510383 2.153324 5.371286 7.658802 7.689356 7.449860 5.354941 10.055592 4.287763 0.000000 4.844300 6.296028 9.759071 5.814334 5.994631 7.630110 4.757007 5.714530 6.561837 5.318467 5.735799 7.594673 7.747830 6.482478 7.621346 3.889993 3.400807 6.647827 3.385242 8.673026 2.148284 2.143259 8.626396 1.082840 4.641466 6.196431 5.874400 6.142848 5.808981 9.572892 2.475526 2.478073 0.000000 8.436021 7.089929 5.895131 2.015347 6.878626 8.372515 4.866907 6.661397 4.263044 7.299944 4.568653 6.453247 3.788311 5.868095 5.554262 6.535041 5.669135 3.201227 6.995781 5.946770 5.280676 6.679925 5.116534 5.830946 5.688647 1.087656 2.170293 5.432446 7.592678 7.013236 4.904156 7.340352 5.903954 0.000000 9.418084 7.419762 4.372793 2.092735 7.467248 8.516646 5.016345 6.707573 3.935200 7.773752 4.739205 6.103070 2.555828 5.888496 4.955075 7.261951 6.347645 2.597947 7.989583 4.940927 6.245380 7.901807 3.853748 7.064692 5.952473 1.088996 2.182348 5.115146 7.885178 5.936538 5.806064 8.685847 7.283090 1.777698 0.000000 9.057037 7.290330 4.355340 2.774512 7.678016 8.354182 3.353909 5.370972 4.078945 7.137510 4.864440 5.977116 2.857792 5.851348 4.902437 6.528309 5.298563 2.965408 7.425751 4.843792 5.134818 7.304455 3.879209 6.235682 4.600972 2.164820 1.090740 3.155044 7.009613 5.747752 4.408506 8.215577 6.456258 3.079245 2.521749 0.000000 7.990418 6.906401 5.864153 2.683092 7.059499 8.159045 3.095314 5.275751 4.353510 6.573643 4.651749 6.289384 3.973875 5.783530 5.466222 5.667368 4.425453 3.471112 6.305778 5.832202 3.875940 5.929927 5.109228 4.767701 4.217144 2.155830 1.092036 3.625682 6.635673 6.820935 3.106952 6.748575 4.831290 2.509718 3.081780 1.778655 0.000000 9.678681 8.370511 5.770985 3.388868 8.495054 9.575661 4.619378 6.779964 5.306541 8.212559 5.891342 7.387145 4.151293 7.053721 6.346924 7.385892 6.170250 4.099890 8.026197 6.392166 5.643134 7.623687 5.353024 6.461441 5.828328 2.128690 1.093376 4.740421 8.245350 7.350256 4.844471 8.383970 6.406886 2.494595 2.524595 1.771141 1.774295 0.000000 8.385982 6.600986 4.599943 3.981941 7.358606 7.462253 2.027124 3.715914 4.132747 6.093866 4.783331 5.300807 3.664263 5.352423 4.506561 5.655595 4.375973 3.683867 6.777531 4.499545 4.542566 6.882361 4.050358 5.886927 3.232977 4.132293 3.153502 1.086070 5.679798 5.173263 3.868912 7.908762 6.319450 5.012751 4.610175 2.344008 3.052374 3.900908 0.000000 7.850715 6.124443 5.408607 5.149477 7.128631 6.761672 2.090759 2.647942 4.600280 5.356903 5.010659 5.020697 4.785205 5.175094 4.612540 5.142507 4.021798 4.670220 6.378344 4.746006 4.528350 6.706911 4.789585 5.903364 2.652709 5.649850 4.816835 1.090057 4.710141 5.178146 4.095607 7.766534 6.507252 6.475082 6.182989 4.097127 4.508081 5.626379 1.790347 0.000000 7.772179 5.370699 3.817881 3.895025 6.333264 6.019955 2.093437 2.689377 3.053256 5.100368 3.794313 3.691223 3.131832 4.019469 2.987431 5.067180 4.088067 3.115133 6.370398 3.017549 4.777245 6.828502 3.038476 6.138185 2.694644 4.582841 4.150621 1.089999 4.577005 3.596234 4.483136 7.901966 6.822790 5.507795 4.947159 3.383994 4.133805 5.096845 1.790332 1.788442 0.000000 C15H13ClFN5O5S 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 0 0 416.70740319999976 AuxInfo=1/0/N:27,28,26,24,21,22,20,17,19,23,15,16,25,14,18,1,3,13,12,11,10,9,8,5,6,7,4,2/E:(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:41nClSFOO1O1OO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;s9;;;s2s11s12;s9s12;s10;s16;s4s9s13;s1s16;s15;s17;s19;s3s13s20;s21s22;s7s8s17;s4;s26;s7;s10;s20;s21;s22;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:4.9487,.0261,-.5141;1.8596,-2.0127,-.3545;-5.448,-1.2736,.3639;-2.2254,1.2337,-1.6884;2.4126,-1.6109,-1.6429;2.0805,-3.3519,.181;-.8546,1.5739,1.5827;.258,-.205,2.3821;-1.6832,-.7396,-.7422;2.426,-.9412,.8166;-.3538,-.648,-1.0178;-.8022,-2.5391,.198;-3.8888,-.0265,-.6618;.0828,-1.7431,-.4254;-1.9492,-1.8837,-.0028;2.4427,.4585,.5285;1.3836,1.3173,.9028;-2.6555,.1879,-1.0322;3.5469,1.0102,-.1326;-3.2744,-2.1207,.3954;1.4406,2.6743,.5763;3.5919,2.3622,-.4615;-4.1554,-1.1462,.0215;2.5326,3.1903,-.1112;.2258,.8034,1.6923;-3.1339,2.3759,-1.9047;-3.2101,3.2352,-.6625;-2.0075,1.2004,2.382;1.9715,-1.1521,1.7068;-3.5594,-2.9893,.9689;.629,3.3248,.8711;4.4583,2.7604,-.9734;2.5694,4.2431,-.3616;-2.6659,2.8979,-2.7362;-4.1036,1.9906,-2.2165;-3.6777,2.7008,.1654;-2.214,3.5644,-.3592;-3.8146,4.1179,-.8881;-2.7474,1.9718,2.1896;-1.7359,1.1813,3.4375;-2.3785,.224,2.0704; 0.2741609 0.1260877 0.1042661 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= 710 RedAO= T EigKep= 1.99D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.76D-07 NBFU= 706 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= 726 726 726 726 726 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2187.95496692884 -2187.95496692880 0.000000000041 -2187.95496693 2 2.181360090640e+03 -1.167331812195e+04 4.041868000575e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323517856 LenY= 11322972474 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12674 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 780000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 6.56D-14 1.00D-09 XBig12= 3.47D+02 6.90D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.56D-14 1.00D-09 XBig12= 7.49D+01 1.11D+00. 123 vectors produced by pass 2 Test12= 6.56D-14 1.00D-09 XBig12= 6.64D-01 9.33D-02. 123 vectors produced by pass 3 Test12= 6.56D-14 1.00D-09 XBig12= 5.55D-03 7.37D-03. 123 vectors produced by pass 4 Test12= 6.56D-14 1.00D-09 XBig12= 2.63D-05 3.89D-04. 113 vectors produced by pass 5 Test12= 6.56D-14 1.00D-09 XBig12= 6.58D-08 1.25D-05. 68 vectors produced by pass 6 Test12= 6.56D-14 1.00D-09 XBig12= 1.07D-10 5.27D-07. 6 vectors produced by pass 7 Test12= 6.56D-14 1.00D-09 XBig12= 1.56D-13 2.38D-08. 3 vectors produced by pass 8 Test12= 6.56D-14 1.00D-09 XBig12= 2.10D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 805 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.454 -16.539 407.390 -49.956 -49.336 276.044 470.231 -23.473 445.005 -55.830 -66.655 307.983 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64972.800S 2022-06-13T16:13:56.000 -101.56527 -89.10275 -24.71918 -19.19956 -19.18692 -19.15397 -19.15287 -19.13543 -14.45128 -14.38328 -14.37498 -14.35229 -14.34606 -10.35646 -10.32980 -10.32794 -10.29162 -10.28697 -10.25820 -10.25696 -10.23758 -10.22204 -10.22068 -10.20899 -10.20262 -10.19920 -10.19611 -10.16301 -9.48001 -8.16386 -7.24475 -7.23486 -7.23429 -6.12641 -6.12632 -6.12522 -1.26395 -1.16104 -1.15194 -1.13068 -1.11217 -1.04892 -1.04262 -1.00302 -0.97294 -0.95035 -0.90267 -0.89201 -0.86027 -0.82307 -0.79340 -0.78269 -0.76774 -0.73974 -0.73339 -0.70184 -0.69322 -0.66320 -0.65371 -0.63752 -0.61932 -0.60925 -0.59161 -0.58397 -0.57322 -0.55686 -0.55009 -0.54228 -0.53469 -0.53075 -0.51632 -0.50964 -0.50386 -0.49680 -0.49280 -0.48776 -0.48381 -0.47740 -0.47468 -0.46757 -0.45854 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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 40 41 Cl S F O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.414901 1.160633 -0.136014 -0.081296 -0.208463 -0.201723 0.086737 -0.267105 -0.230609 -0.311231 0.402687 0.022813 -0.146995 -0.985730 0.009013 -0.018767 0.839505 -0.047069 -0.258059 -0.092363 -0.385410 -0.351283 -0.009871 -0.489683 -0.476824 -0.069290 -0.500945 -0.305745 0.347476 0.198534 0.187105 0.195043 0.183912 0.202219 0.201723 0.169668 0.173271 0.177698 0.198962 0.199223 0.203354 -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 26 27 28 Cl S F O O O O O N N N N N C C C C C C C C C C C C C C C 0.414901 1.160633 -0.136014 -0.081296 -0.208463 -0.201723 0.086737 -0.267105 -0.230609 0.036245 0.402687 0.022813 -0.146995 -0.985730 0.009013 -0.018767 0.839505 -0.047069 -0.258059 0.106172 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Gaussian 16 13-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H13ClFN5O5S)] 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 0 0 416.70740319999976 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #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 cloransulam_methyl CONF23 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 40 41 35 32 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 0 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 710 A 710 1143 738 110 110 3262.1849894382 41 41 41 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 -0.0578178710 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.704735 0.000000 10.514295 7.379868 0.000000 7.369095 5.385654 4.569903 0.000000 3.222671 1.458575 8.119706 5.440973 0.000000 4.485642 1.459101 7.812202 6.562237 2.543291 0.000000 6.361610 4.897270 5.540108 3.562935 5.587646 5.902813 0.000000 5.517545 3.649895 6.146030 4.980522 4.776957 4.250827 2.245281 0.000000 6.679864 3.784522 3.960023 2.254607 4.283257 4.673550 3.382889 3.716907 0.000000 3.011661 1.685381 7.894026 5.713193 2.549081 2.516946 4.204197 2.773640 4.399617 0.000000 5.368839 2.683544 5.315168 2.737400 2.995124 3.830656 3.456925 3.482798 1.360792 3.343429 0.000000 6.337142 2.768940 4.817939 4.451748 3.819075 2.995099 4.340101 3.367812 2.213227 3.654734 2.292444 0.000000 8.838863 6.089593 2.244607 2.325784 6.571172 6.884831 4.099451 5.147169 2.319362 6.549778 3.606829 4.071798 0.000000 5.178317 1.798525 5.606472 3.972933 2.632119 2.635679 3.989152 3.205970 2.055771 2.770625 1.319388 1.343603 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0.2741609 0.1260877 0.1042661 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= 710 RedAO= T EigKep= 1.99D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.76D-07 NBFU= 706 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= 726 726 726 726 726 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2187.95496692888 -2187.95496692879 0.000000000084 -2187.95496693 2 2.181360090527e+03 -1.167331812112e+04 4.041867999859e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323517856 LenY= 11322972474 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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0.32694 0.32870 0.33161 0.33742 0.34260 0.34840 0.34901 0.35225 0.35712 0.35901 0.36276 0.36489 0.37067 0.37222 0.37737 0.37966 0.38170 0.38517 0.39108 0.39550 0.40044 0.40468 0.40888 0.41282 0.41720 0.42077 0.42287 0.42854 0.43580 0.44388 0.44969 0.45524 0.46142 0.46602 0.46906 0.47596 0.47705 0.48344 0.48848 0.49305 0.49709 0.50326 0.50699 0.51244 0.51762 0.52302 0.52581 0.52898 0.53865 0.54806 0.55604 0.55993 0.56057 0.56627 0.57639 0.58371 0.58629 0.59473 0.60095 0.60912 0.61475 0.62073 0.62697 0.63251 0.63453 0.64345 0.64958 0.65341 0.65866 0.66319 0.66639 0.67055 0.67257 0.68277 0.69073 0.69626 0.70356 0.70779 0.71179 0.71705 0.72146 0.72428 0.72996 0.73296 0.73575 0.74715 0.75034 0.75926 0.76364 0.76615 0.78165 0.78411 0.79276 0.79729 0.80063 0.81230 0.82214 0.82381 0.83108 0.83617 0.84582 0.84999 0.85480 0.85998 0.87166 0.87644 0.88436 0.88792 0.89309 0.89750 0.90260 0.90581 0.91574 0.91920 0.92667 0.92984 0.93701 0.94518 0.95087 0.96023 0.96399 0.96964 0.97123 0.98260 0.99139 0.99516 1.00011 1.00530 1.00739 1.01151 1.01872 1.02920 1.03336 1.03716 1.03949 1.04284 1.05941 1.07057 1.07172 1.07251 1.07743 1.09742 1.09974 1.10677 1.11705 1.12197 1.12477 1.12885 1.14394 1.15973 1.16731 1.17176 1.17498 1.18444 1.19232 1.19451 1.21080 1.21481 1.22272 1.22325 1.22979 1.24039 1.24418 1.25712 1.26661 1.26744 1.27329 1.27986 1.29032 1.29953 1.31248 1.31403 1.31914 1.33838 1.34568 1.35051 1.35947 1.37311 1.37983 1.38804 1.40146 1.41576 1.42135 1.43707 1.45523 1.46030 1.46555 1.47177 1.47951 1.49266 1.50402 1.50820 1.51330 1.51735 1.52652 1.53688 1.54783 1.54936 1.55941 1.56242 1.57355 1.57704 1.58655 1.59920 1.60583 1.61042 1.61694 1.63136 1.63456 1.64500 1.65058 1.65484 1.65917 1.66567 1.67802 1.68901 1.69862 1.69919 1.71162 1.71884 1.72028 1.73640 1.74336 1.75343 1.76080 1.76897 1.77117 1.77598 1.80063 1.80391 1.81775 1.82461 1.82975 1.83652 1.84960 1.85112 1.85646 1.86841 1.88664 1.88978 1.89882 1.90263 1.90804 1.92037 1.92782 1.93759 1.95258 1.96252 1.96522 1.97406 1.97558 1.98915 1.99331 1.99768 2.01431 2.02819 2.03695 2.04393 2.05504 2.07259 2.07665 2.08911 2.09799 2.11968 2.12918 2.14209 2.16764 2.18231 2.20057 2.20586 2.22304 2.22788 2.23501 2.26380 2.27072 2.28498 2.29383 2.30037 2.31110 2.31535 2.33369 2.34612 2.35519 2.40009 2.40735 2.42235 2.43460 2.45536 2.45892 2.47751 2.48089 2.48396 2.49598 2.50533 2.51015 2.52610 2.54830 2.55572 2.57068 2.57343 2.58908 2.60367 2.61963 2.63391 2.64177 2.64529 2.64895 2.65491 2.67622 2.67816 2.68451 2.68726 2.70833 2.72189 2.73100 2.73657 2.74159 2.74774 2.75339 2.76327 2.76974 2.78706 2.79247 2.79699 2.80435 2.80671 2.81439 2.81635 2.82142 2.82560 2.82904 2.84058 2.84108 2.84911 2.85385 2.86221 2.86683 2.88118 2.88895 2.89584 2.90181 2.91962 2.92093 2.93657 2.95795 2.95876 2.97892 2.98880 3.00873 3.01405 3.02599 3.04000 3.05645 3.06091 3.07628 3.09419 3.10284 3.10718 3.13236 3.14727 3.18349 3.18654 3.20752 3.21431 3.22963 3.24833 3.26318 3.26992 3.28968 3.31486 3.34119 3.36244 3.38362 3.39041 3.39632 3.44016 3.46840 3.51399 3.52813 3.54021 3.56901 3.59194 3.60257 3.61598 3.64269 3.67580 3.74733 3.75628 3.75886 3.77258 3.81012 3.81963 3.82409 3.85443 3.86955 3.90307 3.92313 3.95762 3.95924 3.97427 3.97872 3.98288 4.01383 4.02758 4.04957 4.05329 4.08338 4.09163 4.10927 4.13790 4.15155 4.24560 4.25077 4.33114 4.34576 4.44326 4.47147 4.67472 4.74094 4.83020 4.84916 4.88842 5.02212 5.02641 5.07313 5.08239 5.09021 5.10565 5.13545 5.15279 5.17734 5.27320 5.29472 5.30068 5.39095 5.41897 5.44409 5.64662 5.83662 5.90103 6.32588 6.41241 6.75259 8.21062 9.79779 17.35679 17.43397 17.56067 23.55145 23.69767 23.83560 23.84909 23.86672 23.87534 23.90778 23.94472 23.95139 23.97051 23.98949 24.01334 24.05561 24.12106 24.16155 25.90055 26.21418 26.70752 35.48006 35.53750 35.56293 35.68364 35.70038 49.86453 49.91765 49.93387 49.94835 50.02871 66.79075 189.32696 215.79396 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 40 41 Cl S F O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.414901 1.160633 -0.136014 -0.081296 -0.208463 -0.201723 0.086737 -0.267105 -0.230609 -0.311231 0.402687 0.022813 -0.146995 -0.985730 0.009013 -0.018767 0.839505 -0.047069 -0.258059 -0.092363 -0.385410 -0.351283 -0.009871 -0.489683 -0.476824 -0.069290 -0.500945 -0.305745 0.347476 0.198534 0.187105 0.195043 0.183912 0.202219 0.201723 0.169668 0.173271 0.177698 0.198962 0.199223 0.203354 -0.00000 -9.5076 12.8687 1.7076 16.0908 -177.2486 -168.4980 -174.6935 14.7672 4.8925 -3.3100 -3.7686 4.9821 -1.2134 14.7672 4.8925 -3.3100 -40.7363 155.2513 8.3981 -66.9157 87.7136 -0.3738 -54.4614 24.9131 -21.2905 -1.1891 -8947.0678 -3567.1505 -1392.5630 17.1288 -6.1898 180.5385 -67.0683 8.1032 -13.3434 -1780.6435 -1561.5232 -791.1555 -121.3389 -8.8528 -46.8380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-06-13T00:00:00.000 0 Wavefunction cloransulam_methyl CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2187.9549669 RMSD=2.864e-10 Dipole=-3.138158,-4.9784331,-2.3331742 Quadrupole=0.2896526,3.7560875,-4.0457402,-9.7250988,-5.0692299,-3.9323571 PG=C01 [X(C15H13Cl1F1N5O5S1)] 0 4.6460684654 -0.0099289803 1.5703786257 0 1.5244189013 1.9220412347 1.0725261734 0 -5.3887973192 1.0857560936 -1.3709388555 0 -2.5077943612 -1.6437606279 0.8947996444 0 1.81678976 1.3126742176 2.3650555081 0 1.7581000681 3.3423563333 0.8336269047 0 -0.4491715236 -1.3432615211 -1.9976518902 0 0.6781803525 0.5860560277 -2.216965276 0 -1.9188895777 0.4845599044 0.4401622998 0 2.4032725257 1.0984376235 -0.1063724516 0 -0.675957498 0.3883487939 0.9857065324 0 -0.9885336394 2.4519625169 0.0374999828 0 -3.9994820799 -0.274142348 -0.2490023038 0 -0.2024974764 1.5860164763 0.6989785079 0 -2.1019932353 1.7339574693 -0.1359797252 0 2.4582046936 -0.3289393677 -0.0622804802 0 1.567850513 -1.1403588047 -0.8026154401 0 -2.861598301 -0.5114060159 0.3454064008 0 3.4323329903 -0.9543921098 0.7255470364 0 -3.3250382638 1.9953452855 -0.7736966371 0 1.6508276344 -2.5314335592 -0.7054237363 0 3.5028000899 -2.3412987537 0.8232273364 0 -4.1934350276 0.9410961724 -0.7755543913 0 2.6048527944 -3.12690303 0.1110329532 0 0.571637128 -0.5306650543 -1.7320482663 0 -3.3573878791 -2.8353114143 0.7072424025 0 -3.104637934 -3.4585558424 -0.6474150878 0 -1.4284800364 -0.8696449251 -2.9590954947 0 2.1355053972 1.4514378099 -1.0268201841 0 -3.5424334011 2.9433276617 -1.2412450267 0 0.9696699103 -3.1442933384 -1.2791484777 0 4.2661152393 -2.7967649721 1.4407015235 0 2.6626996087 -4.2058659876 0.1819962364 0 -3.0416208749 -3.4831887113 1.5218233005 0 -4.3963260427 -2.5445632576 0.8555160473 0 -3.4217305974 -2.7991303285 -1.4563183591 0 -2.0457881117 -3.6948302415 -0.7721277335 0 -3.6785846982 -4.3867609554 -0.7144321212 0 -2.1351081974 -1.6869895582 -3.0694271035 0 -0.9397381703 -0.6516205807 -3.9087379596 0 -1.9264668046 0.0218341972 -2.5778173791 Gaussian 16 13-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H13ClFN5O5S)] 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 0 0 416.70740319999976 AuxInfo=1/0/N:27,28,26,24,21,22,20,17,19,23,15,16,25,14,18,1,3,13,12,11,10,9,8,5,6,7,4,2/E:(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:41nClSFOO1O1OO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;s9;;;s2s11s12;s9s12;s10;s16;s4s9s13;s1s16;s15;s17;s19;s3s13s20;s21s22;s7s8s17;s4;s26;s7;s10;s20;s21;s22;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:4.6461,-.0099,1.5704;1.5244,1.922,1.0725;-5.3888,1.0858,-1.3709;-2.5078,-1.6438,.8948;1.8168,1.3127,2.3651;1.7581,3.3424,.8336;-.4492,-1.3433,-1.9977;.6782,.5861,-2.217;-1.9189,.4846,.4402;2.4033,1.0984,-.1064;-.676,.3883,.9857;-.9885,2.452,.0375;-3.9995,-.2741,-.249;-.2025,1.586,.699;-2.102,1.734,-.136;2.4582,-.3289,-.0623;1.5679,-1.1404,-.8026;-2.8616,-.5114,.3454;3.4323,-.9544,.7255;-3.325,1.9953,-.7737;1.6508,-2.5314,-.7054;3.5028,-2.3413,.8232;-4.1934,.9411,-.7756;2.6049,-3.1269,.111;.5716,-.5307,-1.732;-3.3574,-2.8353,.7072;-3.1046,-3.4586,-.6474;-1.4285,-.8696,-2.9591;2.1355,1.4514,-1.0268;-3.5424,2.9433,-1.2412;.9697,-3.1443,-1.2791;4.2661,-2.7968,1.4407;2.6627,-4.2059,.182;-3.0416,-3.4832,1.5218;-4.3963,-2.5446,.8555;-3.4217,-2.7991,-1.4563;-2.0458,-3.6948,-.7721;-3.6786,-4.3868,-.7144;-2.1351,-1.687,-3.0694;-.9397,-.6516,-3.9087;-1.9265,.0218,-2.5778; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #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 cloransulam_methyl CONF23 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 40 41 35 32 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 0 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 710 A 710 1143 738 110 110 3262.1849894382 41 41 41 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 -0.0578178710 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.704735 0.000000 10.514295 7.379868 0.000000 7.369095 5.385654 4.569903 0.000000 3.222671 1.458575 8.119706 5.440973 0.000000 4.485642 1.459101 7.812202 6.562237 2.543291 0.000000 6.361610 4.897270 5.540108 3.562935 5.587646 5.902813 0.000000 5.517545 3.649895 6.146030 4.980522 4.776957 4.250827 2.245281 0.000000 6.679864 3.784522 3.960023 2.254607 4.283257 4.673550 3.382889 3.716907 0.000000 3.011661 1.685381 7.894026 5.713193 2.549081 2.516946 4.204197 2.773640 4.399617 0.000000 5.368839 2.683544 5.315168 2.737400 2.995124 3.830656 3.456925 3.482798 1.360792 3.343429 0.000000 6.337142 2.768940 4.817939 4.451748 3.819075 2.995099 4.340101 3.367812 2.213227 3.654734 2.292444 0.000000 8.838863 6.089593 2.244607 2.325784 6.571172 6.884831 4.099451 5.147169 2.319362 6.549778 3.606829 4.071798 0.000000 5.178317 1.798525 5.606472 3.972933 2.632119 2.635679 3.989152 3.205970 2.055771 2.770625 1.319388 1.343603 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0.2741609 0.1260877 0.1042661 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= 710 RedAO= T EigKep= 1.99D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.76D-07 NBFU= 706 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= 726 726 726 726 726 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2187.95496692888 -2187.95496692891 -0.000000000029 -2187.95496693 2 2.181360090527e+03 -1.167331812112e+04 4.041867999858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323517856 LenY= 11322972474 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 4.3376 285.84 0.0454 0.000 108 114 0.12732 109 111 0.46479 110 111 0.49680 -2187.79556368 2 Singlet-A 4.3835 282.84 0.0315 0.000 109 111 -0.48205 110 111 0.49374 3 Singlet-A 4.6295 267.81 0.1411 0.000 106 113 -0.10660 110 112 0.68101 4 Singlet-A 4.7224 262.54 0.0319 0.000 107 111 -0.12228 108 111 0.33368 109 112 0.58837 5 Singlet-A 4.8276 256.82 0.0659 0.000 107 111 -0.36531 108 111 0.45095 109 112 -0.34165 6 Singlet-A 5.0641 244.83 0.0301 0.000 106 111 0.15147 107 111 0.34835 107 112 -0.14283 108 111 0.26937 108 112 0.45782 109 112 -0.13040 7 Singlet-A 5.1135 242.47 0.1869 0.000 110 113 0.66833 8 Singlet-A 5.1827 239.23 0.0885 0.000 106 111 -0.12663 107 111 -0.32697 108 111 -0.22312 108 112 0.49729 109 113 -0.16371 109 114 0.16541 9 Singlet-A 5.2999 233.94 0.0179 0.000 108 112 0.10608 109 113 0.65980 110 114 -0.12848 10 Singlet-A 5.3764 230.61 0.0143 0.000 109 113 0.15193 110 114 0.67359 PT26455.500S 2022-06-13T17:10:49.000 -101.56527 -89.10275 -24.71918 -19.19956 -19.18692 -19.15397 -19.15287 -19.13543 -14.45128 -14.38328 -14.37498 -14.35229 -14.34606 -10.35646 -10.32980 -10.32794 -10.29162 -10.28697 -10.25820 -10.25696 -10.23758 -10.22204 -10.22068 -10.20899 -10.20262 -10.19920 -10.19611 -10.16301 -9.48001 -8.16386 -7.24475 -7.23486 -7.23429 -6.12641 -6.12632 -6.12522 -1.26395 -1.16104 -1.15194 -1.13068 -1.11217 -1.04892 -1.04262 -1.00302 -0.97294 -0.95035 -0.90267 -0.89201 -0.86027 -0.82307 -0.79340 -0.78269 -0.76774 -0.73974 -0.73339 -0.70184 -0.69322 -0.66320 -0.65371 -0.63752 -0.61932 -0.60925 -0.59161 -0.58397 -0.57322 -0.55686 -0.55009 -0.54228 -0.53469 -0.53075 -0.51632 -0.50964 -0.50386 -0.49680 -0.49280 -0.48776 -0.48381 -0.47740 -0.47468 -0.46757 -0.45854 -0.43619 -0.43258 -0.42788 -0.41934 -0.40930 -0.40093 -0.39963 -0.39417 -0.38666 -0.38531 -0.38225 -0.37376 -0.37028 -0.36837 -0.35942 -0.35360 -0.35236 -0.35056 -0.34382 -0.33879 -0.33609 -0.32978 -0.32649 -0.32146 -0.31641 -0.30555 -0.27870 -0.26478 -0.25913 -0.07769 -0.06808 -0.05276 -0.04229 -0.00934 -0.00389 0.00208 0.00968 0.01436 0.01871 0.01983 0.02536 0.02958 0.03152 0.03690 0.03969 0.04160 0.04490 0.05079 0.05413 0.05676 0.05887 0.06048 0.06694 0.06926 0.07231 0.07275 0.07693 0.07970 0.08078 0.08463 0.08947 0.09110 0.09477 0.09629 0.10058 0.10331 0.10789 0.10949 0.11237 0.11660 0.11844 0.11982 0.12627 0.12807 0.13025 0.13451 0.13730 0.13992 0.14205 0.14604 0.14859 0.15103 0.15338 0.15471 0.15554 0.15836 0.16172 0.16603 0.16812 0.17045 0.17471 0.17595 0.18136 0.18213 0.18572 0.18757 0.19367 0.19572 0.19952 0.20094 0.20405 0.20553 0.20852 0.21151 0.21277 0.21735 0.21777 0.22033 0.22138 0.22503 0.22648 0.23234 0.23362 0.23625 0.23933 0.24049 0.24499 0.24771 0.24794 0.25229 0.25525 0.25812 0.25865 0.26089 0.26186 0.26731 0.26966 0.27143 0.27262 0.27805 0.28042 0.28220 0.28592 0.28980 0.29074 0.29378 0.29751 0.29968 0.30406 0.30550 0.30737 0.31313 0.31494 0.31892 0.32047 0.32448 0.32694 0.32870 0.33161 0.33742 0.34260 0.34840 0.34901 0.35225 0.35712 0.35901 0.36276 0.36489 0.37067 0.37222 0.37737 0.37966 0.38170 0.38517 0.39108 0.39550 0.40044 0.40468 0.40888 0.41282 0.41720 0.42077 0.42287 0.42854 0.43580 0.44388 0.44969 0.45524 0.46142 0.46602 0.46906 0.47596 0.47705 0.48344 0.48848 0.49305 0.49709 0.50326 0.50699 0.51244 0.51762 0.52302 0.52581 0.52898 0.53865 0.54806 0.55604 0.55993 0.56057 0.56627 0.57639 0.58371 0.58629 0.59473 0.60095 0.60912 0.61475 0.62073 0.62697 0.63251 0.63453 0.64345 0.64958 0.65341 0.65866 0.66319 0.66639 0.67055 0.67257 0.68277 0.69073 0.69626 0.70356 0.70779 0.71179 0.71705 0.72146 0.72428 0.72996 0.73296 0.73575 0.74715 0.75034 0.75926 0.76364 0.76615 0.78165 0.78411 0.79276 0.79729 0.80063 0.81230 0.82214 0.82381 0.83108 0.83617 0.84582 0.84999 0.85480 0.85998 0.87166 0.87644 0.88436 0.88792 0.89309 0.89750 0.90260 0.90581 0.91574 0.91920 0.92667 0.92984 0.93701 0.94518 0.95087 0.96023 0.96399 0.96964 0.97123 0.98260 0.99139 0.99516 1.00011 1.00530 1.00739 1.01151 1.01872 1.02920 1.03336 1.03716 1.03949 1.04284 1.05941 1.07057 1.07172 1.07251 1.07743 1.09742 1.09974 1.10677 1.11705 1.12197 1.12477 1.12885 1.14394 1.15973 1.16731 1.17176 1.17498 1.18444 1.19232 1.19451 1.21080 1.21481 1.22272 1.22325 1.22979 1.24039 1.24418 1.25712 1.26661 1.26744 1.27329 1.27986 1.29032 1.29953 1.31248 1.31403 1.31914 1.33838 1.34568 1.35051 1.35947 1.37311 1.37983 1.38804 1.40146 1.41576 1.42135 1.43707 1.45523 1.46030 1.46555 1.47177 1.47951 1.49266 1.50402 1.50820 1.51330 1.51735 1.52652 1.53688 1.54783 1.54936 1.55941 1.56242 1.57355 1.57704 1.58655 1.59920 1.60583 1.61042 1.61694 1.63136 1.63456 1.64500 1.65058 1.65484 1.65917 1.66567 1.67802 1.68901 1.69862 1.69919 1.71162 1.71884 1.72028 1.73640 1.74336 1.75343 1.76080 1.76897 1.77117 1.77598 1.80063 1.80391 1.81775 1.82461 1.82975 1.83652 1.84960 1.85112 1.85646 1.86841 1.88664 1.88978 1.89882 1.90263 1.90804 1.92037 1.92782 1.93759 1.95258 1.96252 1.96522 1.97406 1.97558 1.98915 1.99331 1.99768 2.01431 2.02819 2.03695 2.04393 2.05504 2.07259 2.07665 2.08911 2.09799 2.11968 2.12918 2.14209 2.16764 2.18231 2.20057 2.20586 2.22304 2.22788 2.23501 2.26380 2.27072 2.28498 2.29383 2.30037 2.31110 2.31535 2.33369 2.34612 2.35519 2.40009 2.40735 2.42235 2.43460 2.45536 2.45892 2.47751 2.48089 2.48396 2.49598 2.50533 2.51015 2.52610 2.54830 2.55572 2.57068 2.57343 2.58908 2.60367 2.61963 2.63391 2.64177 2.64529 2.64895 2.65491 2.67622 2.67816 2.68451 2.68726 2.70833 2.72189 2.73100 2.73657 2.74159 2.74774 2.75339 2.76327 2.76974 2.78706 2.79247 2.79699 2.80435 2.80671 2.81439 2.81635 2.82142 2.82560 2.82904 2.84058 2.84108 2.84911 2.85385 2.86221 2.86683 2.88118 2.88895 2.89584 2.90181 2.91962 2.92093 2.93657 2.95795 2.95876 2.97892 2.98880 3.00873 3.01405 3.02599 3.04000 3.05645 3.06091 3.07628 3.09419 3.10284 3.10718 3.13236 3.14727 3.18349 3.18654 3.20752 3.21431 3.22963 3.24833 3.26318 3.26992 3.28968 3.31486 3.34119 3.36244 3.38362 3.39041 3.39632 3.44016 3.46840 3.51399 3.52813 3.54021 3.56901 3.59194 3.60257 3.61598 3.64269 3.67580 3.74733 3.75628 3.75886 3.77258 3.81012 3.81963 3.82409 3.85443 3.86955 3.90307 3.92313 3.95762 3.95924 3.97427 3.97872 3.98288 4.01383 4.02758 4.04957 4.05329 4.08338 4.09163 4.10927 4.13790 4.15155 4.24560 4.25077 4.33114 4.34576 4.44326 4.47147 4.67472 4.74094 4.83020 4.84916 4.88842 5.02212 5.02641 5.07313 5.08239 5.09021 5.10565 5.13545 5.15279 5.17734 5.27320 5.29472 5.30068 5.39095 5.41897 5.44409 5.64662 5.83662 5.90103 6.32588 6.41241 6.75259 8.21062 9.79779 17.35679 17.43397 17.56067 23.55145 23.69767 23.83560 23.84909 23.86672 23.87534 23.90778 23.94472 23.95139 23.97051 23.98949 24.01334 24.05561 24.12106 24.16155 25.90055 26.21418 26.70752 35.48006 35.53750 35.56293 35.68364 35.70038 49.86453 49.91765 49.93387 49.94835 50.02871 66.79075 189.32696 215.79396 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 40 41 Cl S F O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.414901 1.160633 -0.136014 -0.081296 -0.208463 -0.201723 0.086737 -0.267105 -0.230609 -0.311231 0.402687 0.022813 -0.146995 -0.985730 0.009013 -0.018767 0.839505 -0.047069 -0.258059 -0.092363 -0.385410 -0.351283 -0.009871 -0.489683 -0.476824 -0.069290 -0.500945 -0.305745 0.347476 0.198534 0.187105 0.195043 0.183912 0.202219 0.201723 0.169668 0.173271 0.177698 0.198962 0.199223 0.203354 -0.00000 -9.5076 12.8687 1.7076 16.0908 -177.2486 -168.4980 -174.6935 14.7672 4.8925 -3.3100 -3.7686 4.9821 -1.2134 14.7672 4.8925 -3.3100 -40.7363 155.2513 8.3981 -66.9157 87.7136 -0.3738 -54.4614 24.9131 -21.2905 -1.1891 -8947.0678 -3567.1505 -1392.5630 17.1288 -6.1898 180.5385 -67.0683 8.1032 -13.3434 -1780.6435 -1561.5232 -791.1555 -121.3389 -8.8528 -46.8380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-06-13T00:00:00.000 0 Electronic spectrum cloransulam_methyl CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2187.9549669 RMSD=2.962e-10 PG=C01 [X(C15H13Cl1F1N5O5S1)] 0 4.6460684654 -0.0099289803 1.5703786257 0 1.5244189013 1.9220412347 1.0725261734 0 -5.3887973192 1.0857560936 -1.3709388555 0 -2.5077943612 -1.6437606279 0.8947996444 0 1.81678976 1.3126742176 2.3650555081 0 1.7581000681 3.3423563333 0.8336269047 0 -0.4491715236 -1.3432615211 -1.9976518902 0 0.6781803525 0.5860560277 -2.216965276 0 -1.9188895777 0.4845599044 0.4401622998 0 2.4032725257 1.0984376235 -0.1063724516 0 -0.675957498 0.3883487939 0.9857065324 0 -0.9885336394 2.4519625169 0.0374999828 0 -3.9994820799 -0.274142348 -0.2490023038 0 -0.2024974764 1.5860164763 0.6989785079 0 -2.1019932353 1.7339574693 -0.1359797252 0 2.4582046936 -0.3289393677 -0.0622804802 0 1.567850513 -1.1403588047 -0.8026154401 0 -2.861598301 -0.5114060159 0.3454064008 0 3.4323329903 -0.9543921098 0.7255470364 0 -3.3250382638 1.9953452855 -0.7736966371 0 1.6508276344 -2.5314335592 -0.7054237363 0 3.5028000899 -2.3412987537 0.8232273364 0 -4.1934350276 0.9410961724 -0.7755543913 0 2.6048527944 -3.12690303 0.1110329532 0 0.571637128 -0.5306650543 -1.7320482663 0 -3.3573878791 -2.8353114143 0.7072424025 0 -3.104637934 -3.4585558424 -0.6474150878 0 -1.4284800364 -0.8696449251 -2.9590954947 0 2.1355053972 1.4514378099 -1.0268201841 0 -3.5424334011 2.9433276617 -1.2412450267 0 0.9696699103 -3.1442933384 -1.2791484777 0 4.2661152393 -2.7967649721 1.4407015235 0 2.6626996087 -4.2058659876 0.1819962364 0 -3.0416208749 -3.4831887113 1.5218233005 0 -4.3963260427 -2.5445632576 0.8555160473 0 -3.4217305974 -2.7991303285 -1.4563183591 0 -2.0457881117 -3.6948302415 -0.7721277335 0 -3.6785846982 -4.3867609554 -0.7144321212 0 -2.1351081974 -1.6869895582 -3.0694271035 0 -0.9397381703 -0.6516205807 -3.9087379596 0 -1.9264668046 0.0218341972 -2.5778173791 Gaussian 16 13-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H13ClFN5O5S)] 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 0 0 416.70740319999976 AuxInfo=1/0/N:27,28,26,24,21,22,20,17,19,23,15,16,25,14,18,1,3,13,12,11,10,9,8,5,6,7,4,2/E:(24,25)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2,23.1,24.1,25.1/rA:41nClSFOO1O1OO1NNN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;s9;;;s2s11s12;s9s12;s10;s16;s4s9s13;s1s16;s15;s17;s19;s3s13s20;s21s22;s7s8s17;s4;s26;s7;s10;s20;s21;s22;s24;s26;s26;s27;s27;s27;s28;s28;s28;/rC:4.6461,-.0099,1.5704;1.5244,1.922,1.0725;-5.3888,1.0858,-1.3709;-2.5078,-1.6438,.8948;1.8168,1.3127,2.3651;1.7581,3.3424,.8336;-.4492,-1.3433,-1.9977;.6782,.5861,-2.217;-1.9189,.4846,.4402;2.4033,1.0984,-.1064;-.676,.3883,.9857;-.9885,2.452,.0375;-3.9995,-.2741,-.249;-.2025,1.586,.699;-2.102,1.734,-.136;2.4582,-.3289,-.0623;1.5679,-1.1404,-.8026;-2.8616,-.5114,.3454;3.4323,-.9544,.7255;-3.325,1.9953,-.7737;1.6508,-2.5314,-.7054;3.5028,-2.3413,.8232;-4.1934,.9411,-.7756;2.6049,-3.1269,.111;.5716,-.5307,-1.732;-3.3574,-2.8353,.7072;-3.1046,-3.4586,-.6474;-1.4285,-.8696,-2.9591;2.1355,1.4514,-1.0268;-3.5424,2.9433,-1.2412;.9697,-3.1443,-1.2791;4.2661,-2.7968,1.4407;2.6627,-4.2059,.182;-3.0416,-3.4832,1.5218;-4.3963,-2.5446,.8555;-3.4217,-2.7991,-1.4563;-2.0458,-3.6948,-.7721;-3.6786,-4.3868,-.7144;-2.1351,-1.687,-3.0694;-.9397,-.6516,-3.9087;-1.9265,.0218,-2.5778; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #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 cloransulam_methyl CONF23 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 40 41 35 32 19 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 0 1 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1393 A 1225 A 1225 1798 1393 110 110 3262.1849894382 41 41 41 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 -0.0578178710 PCM SMD-Coulomb. 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5.679798 5.173263 3.868912 7.908762 6.319450 5.012751 4.610175 2.344008 3.052374 3.900908 0.000000 7.850715 6.124443 5.408607 5.149477 7.128631 6.761672 2.090759 2.647942 4.600280 5.356903 5.010659 5.020697 4.785205 5.175094 4.612540 5.142507 4.021798 4.670220 6.378344 4.746006 4.528350 6.706911 4.789585 5.903364 2.652709 5.649850 4.816835 1.090057 4.710141 5.178146 4.095607 7.766534 6.507252 6.475082 6.182989 4.097127 4.508081 5.626379 1.790347 0.000000 7.772179 5.370699 3.817881 3.895025 6.333264 6.019955 2.093437 2.689377 3.053256 5.100368 3.794313 3.691223 3.131832 4.019469 2.987431 5.067180 4.088067 3.115133 6.370398 3.017549 4.777245 6.828502 3.038476 6.138185 2.694644 4.582841 4.150621 1.089999 4.577005 3.596234 4.483136 7.901966 6.822790 5.507795 4.947159 3.383994 4.133805 5.096845 1.790332 1.788442 0.000000 C15H13ClFN5O5S 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 0 0 416.70740319999976 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0.2741609 0.1260877 0.1042661 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= 1225 RedAO= T EigKep= 1.22D-06 NBF= 1225 NBsUse= 1220 1.00D-06 EigRej= 7.83D-07 NBFU= 1220 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= 1363 1363 1363 1363 1363 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2187.95877277237 -2188.10260556647 -0.143832794097 -2188.09921793489 0.003387631578 -2188.10546083940 -0.006242904507 -2188.10559118430 -0.000130344895 -2188.10560733966 -0.000016155364 -2188.10560984735 -0.000002507687 -2188.10561005598 -0.000000208631 -2188.10561007509 -0.000000019112 -2188.10561007729 -0.000000002198 -2188.10561007765 -0.000000000366 -2188.10561007721 0.000000000447 -2188.10561007744 -0.000000000230 -2188.10561008 13 2.180746375159e+03 -1.167395730104e+04 4.042970251991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320716464 LenY= 11318774622 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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5.32476 5.33616 5.34177 5.36425 5.37125 5.39904 5.41406 5.42151 5.43945 5.45355 5.45906 5.47039 5.48195 5.50780 5.53479 5.54902 5.56232 5.57098 5.58386 5.59202 5.63573 5.64898 5.66330 5.67264 5.68577 5.70688 5.71437 5.73172 5.75026 5.75668 5.76030 5.77467 5.80858 5.83767 5.86256 5.86534 5.88207 5.88684 5.91421 5.92233 5.94228 5.94473 5.97379 5.99179 6.03890 6.05494 6.06701 6.07479 6.09112 6.12742 6.13759 6.15481 6.24286 6.27062 6.32664 6.34943 6.40414 6.42642 6.45359 6.52440 6.53629 6.55511 6.59618 6.61024 6.61209 6.66498 6.70465 6.74889 6.77969 6.84198 6.87763 6.92148 6.98935 7.05576 7.06838 7.09139 7.10945 7.13927 7.15392 7.17370 7.19019 7.19320 7.21853 7.22338 7.24082 7.27769 7.29114 7.30218 7.30535 7.31002 7.32656 7.34312 7.34471 7.36415 7.37418 7.40544 7.40689 7.41477 7.42083 7.43366 7.43667 7.44384 7.44647 7.46416 7.47902 7.48684 7.49091 7.52285 7.57566 7.58871 7.59364 7.60346 7.62930 7.63943 7.65610 7.69596 7.71007 7.71319 7.73244 7.77642 7.84754 7.88094 7.88557 7.91187 7.93096 7.93761 7.95948 7.97074 7.98365 7.98443 7.98763 7.99572 8.02158 8.07514 8.11386 8.16217 8.18797 8.22903 8.23336 8.25281 8.26082 8.26421 8.30060 8.31605 8.34806 8.43089 8.44374 8.46860 8.48570 8.54300 8.76680 8.82681 9.18244 9.36592 10.09330 10.20507 10.36213 10.39066 10.43331 10.47409 10.51151 10.53145 10.55852 10.56866 10.61674 10.63893 10.67024 10.71040 10.71826 10.79022 10.91715 10.94433 11.00652 11.13874 11.15963 11.25649 11.29804 11.47532 11.71248 12.24289 14.32504 14.34898 14.36033 14.38134 14.42264 14.42555 14.44171 14.45441 14.47163 14.48428 14.48910 14.51219 14.52048 14.52245 14.57001 14.58944 14.63821 14.69871 14.77385 14.77788 14.94710 15.03322 15.09228 15.10135 15.24012 17.85750 17.95146 18.23319 19.30462 19.34351 19.37909 19.47212 19.75044 23.99667 24.25987 24.32652 24.51468 24.57256 24.90211 24.96096 25.04549 25.12632 25.21799 25.27843 25.33449 25.37083 25.64264 25.76155 26.19760 27.13503 28.42674 35.94575 36.18431 36.22996 36.33306 36.40868 50.07268 50.18342 50.25300 50.32417 50.49716 67.03489 190.24786 216.11068 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 40 41 Cl S F O O O O O N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.358791 0.684238 -0.506798 -0.590513 -0.569456 -0.471581 -0.372990 -0.762857 -0.487949 -0.651713 -0.437825 -1.004659 -1.040587 0.874060 0.678641 0.175941 0.596819 1.170308 0.427909 -0.066157 -0.363318 -0.390534 0.904584 -0.229377 1.011417 0.060877 -0.527568 -0.273096 0.281620 0.184260 0.182310 0.169491 0.166396 0.168432 0.195407 0.197520 0.193442 0.167420 0.191523 0.174399 0.248752 -0.00000 -9.2660 12.7029 1.6240 15.8069 -175.7989 -167.5178 -173.5594 14.0672 4.9778 -3.3546 -3.5069 4.7742 -1.2673 14.0672 4.9778 -3.3546 -43.4172 148.0845 6.6537 -64.4866 83.7571 0.5498 -52.1404 23.7610 -20.1399 -1.3556 -8883.4864 -3546.6119 -1387.0040 17.8613 -5.5486 166.6418 -66.2869 7.3766 -12.0297 -1775.8004 -1553.8682 -788.0026 -118.9322 -6.9827 -47.9166 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-06-13T00:00:00.000 0 Single Point cloransulam_methyl CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2188.1056101 RMSD=2.200e-09 Dipole=-3.0572368,-4.9171278,-2.2694018 Quadrupole=0.424446,3.6516826,-4.0761286,-9.1942398,-4.9924796,-3.8624147 PG=C01 [X(C15H13Cl1F1N5O5S1)] 0 4.6460684654 -0.0099289803 1.5703786257 0 1.5244189013 1.9220412347 1.0725261734 0 -5.3887973192 1.0857560936 -1.3709388555 0 -2.5077943612 -1.6437606279 0.8947996444 0 1.81678976 1.3126742176 2.3650555081 0 1.7581000681 3.3423563333 0.8336269047 0 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