Gaussian 16 GINC-CIBELES2-305 APULGAR Optimization pyroxsulam CONF47 water EM64L-G16RevC.01 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 111 111 724 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C14H13F3N6O5S)] C1[X(C14H13F3N6O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 421.2472095999998 0 1 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8707,1.5497,.9879;2.7587,-1.8847,1.1925;4.1821,-2.1862,-.3674;4.2887,-.397,.7923;.8408,2.5012,-1.5191;2.1237,.6121,2.0592;2.6445,2.7714,.9001;-1.3877,-2.6932,.5766;-5.7016,-.9664,-.2397;.2913,2.0382,1.1451;-1.8652,-.5064,.618;-.6097,-.1194,.9018;-1.9838,1.6743,.6718;1.1053,.6489,-2.8189;-3.9806,.4623,.2064;1.9357,.6764,-.5701;2.5359,-.5674,-.768;1.2853,1.2681,-1.6716;-.7666,1.1793,.908;-2.6865,.5752,.4869;2.3622,-1.1963,-1.9912;3.4364,-1.2572,.2349;-2.3102,-1.7763,.4397;1.6114,-.5638,-2.9627;-3.6355,-1.9275,.1413;-4.4267,-.7591,.0431;.034,3.0834,-2.5433;-1.7645,-4.0582,.3801;-6.5725,.1559,-.355;.1227,3.0014,.8722;2.7931,-2.1613,-2.2073;1.4323,-1.0549,-3.9106;-4.0751,-2.9009,-.0156;.5901,3.1966,-3.4728;-.2449,4.0636,-2.1681;-.8648,2.4943,-2.7221;-.8592,-4.6398,.5226;-2.1431,-4.2152,-.6302;-2.5133,-4.3645,1.1106;-6.2655,.8215,-1.1614;-6.6281,.7181,.5767;-7.5516,-.2556,-.5838; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880205/Gau-23650.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880205/" 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 pyroxsulam CONF47 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 42 32 19 19 19 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 -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 R44 1 1 1 1 2 3 4 5 5 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 21 21 23 24 25 25 27 27 27 28 28 28 29 29 29 6 7 10 16 22 22 22 18 27 23 28 26 29 19 30 12 20 23 19 19 20 18 24 20 26 17 18 21 22 24 31 25 32 26 33 34 35 36 37 38 39 40 41 42 1.446 1.4488 1.6607 1.7872 1.3305 1.3348 1.3331 1.3197 1.4279 1.3079 1.4295 1.3223 1.4252 1.3831 1.0152 1.3441 1.3644 1.3574 1.3082 1.335 1.3176 1.3161 1.322 1.3289 1.3105 1.3951 1.4095 1.3863 1.5141 1.3812 1.0787 1.3669 1.0825 1.4144 1.0795 1.089 1.086 1.0894 1.0853 1.0903 1.09 1.0897 1.0896 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 6 6 7 7 10 18 23 26 1 1 19 12 12 20 11 19 18 20 1 1 17 16 16 21 5 5 14 10 10 12 11 11 13 17 17 24 2 2 2 3 3 4 8 8 11 14 14 21 23 23 26 9 9 15 5 5 5 34 34 35 8 8 8 37 37 38 9 9 9 40 40 41 1 1 1 1 1 1 5 8 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 7 10 16 10 16 16 27 28 29 19 30 30 20 23 23 19 20 24 26 17 18 18 21 22 22 14 16 16 12 13 13 13 15 15 24 31 31 3 4 17 4 17 17 11 25 25 21 32 32 26 33 33 15 25 25 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.8841 106.6792 108.8225 105.4047 109.8637 105.1211 119.2345 117.9745 118.8828 121.9065 114.3009 114.5874 110.7532 127.1101 122.1164 100.0686 101.6438 118.2987 115.908 125.0983 117.3463 117.5088 118.407 124.6135 116.8888 119.6243 117.2174 123.158 121.7059 119.8299 118.4635 109.0673 122.6234 128.3077 118.7516 122.1756 119.0728 106.3247 109.2066 112.8736 106.2954 110.5172 111.2991 114.2622 128.9933 116.7439 123.4817 116.626 119.876 117.7838 121.754 120.4622 120.0591 115.1314 124.8092 111.4729 105.3896 111.3129 109.4004 109.7177 109.44 105.8869 110.8785 110.9351 109.5158 109.5364 109.9979 111.6335 111.6154 105.6283 109.3925 109.2277 109.2408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 16 16 6 6 7 7 10 10 27 27 18 18 18 28 28 23 23 23 29 29 26 26 26 1 1 30 30 20 23 12 12 23 23 12 12 20 20 11 11 20 20 19 19 24 24 18 18 26 26 20 20 1 1 18 18 1 1 17 17 16 16 22 22 16 16 16 21 21 21 17 17 31 31 8 8 11 11 23 23 33 33 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 21 21 21 21 23 23 23 23 25 25 25 25 10 10 10 10 10 10 16 16 16 16 16 16 18 18 27 27 27 23 23 28 28 28 26 26 29 29 29 19 19 19 19 12 12 20 20 20 20 23 23 23 23 19 19 19 19 20 20 18 18 24 24 20 20 26 26 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 19 30 19 30 19 30 17 18 17 18 17 18 14 16 34 35 36 11 25 37 38 39 15 25 40 41 42 12 13 12 13 19 19 13 15 13 15 8 25 8 25 10 13 10 12 11 15 5 16 21 32 11 13 9 25 21 22 21 22 5 14 5 14 24 31 24 31 2 3 4 2 3 4 14 32 14 32 26 33 26 33 9 15 9 15 -68.842 146.1821 162.6906 17.7147 46.6161 -98.3599 -18.6556 158.7899 114.4109 -68.1436 -132.6226 44.8229 7.4271 -172.3636 -64.2901 177.1229 58.573 -178.825 0.894 179.0574 60.3522 -62.1826 -0.3206 179.883 61.6021 -61.1746 -179.7893 18.6407 -161.0462 163.5252 -16.1617 -0.5792 177.7941 0.4467 -179.9812 -178.0216 1.5505 0.5107 -179.2447 178.7146 -1.0408 -179.1189 0.5721 179.373 -0.3239 -0.0879 -179.6286 177.1284 -3.0939 -2.5214 178.9525 -0.8829 178.6017 -179.9443 -0.1688 172.0427 -11.5375 -5.399 171.0208 9.2003 -170.5824 -173.156 7.0613 0.3889 -179.5721 -176.3077 3.7312 80.7692 -160.3095 -42.4403 -102.7615 16.1597 134.0289 3.86 -177.6596 -176.1777 2.3027 -179.6798 0.3595 0.0333 -179.9274 -179.6217 0.5929 0.3395 -179.4458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 753 A 724 A 1162 753 3325.1859689278 42 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= 724 RedAO= T EigKep= 1.60D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 6.57D-07 NBFU= 722 Berny optimization. local minimum Step number 18 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00635 0.00933 0.01150 0.01302 0.01350 0.01371 0.01733 0.01850 0.01945 0.02149 0.02244 0.02255 0.02310 0.02364 0.02394 0.02420 0.02457 0.02500 0.02602 0.02620 0.02655 0.02688 0.02726 0.02843 0.02915 0.03204 0.03428 0.05316 0.10175 0.10221 0.10260 0.10734 0.10787 0.10805 0.10818 0.11029 0.11251 0.11860 0.13390 0.14386 0.14688 0.15899 0.15998 0.16000 0.16000 0.16002 0.16009 0.16021 0.16040 0.16048 0.16067 0.16145 0.19305 0.22573 0.22818 0.23429 0.23691 0.24505 0.24706 0.24761 0.24955 0.24990 0.25002 0.25026 0.25041 0.25087 0.25130 0.25371 0.25861 0.25968 0.26743 0.27366 0.29240 0.30825 0.32698 0.34246 0.34782 0.34823 0.34851 0.34887 0.34942 0.35150 0.35243 0.35306 0.35368 0.35712 0.36070 0.36264 0.36465 0.38344 0.40486 0.41217 0.41572 0.43818 0.44924 0.45383 0.46791 0.47439 0.47826 0.48648 0.49516 0.51424 0.52957 0.54619 0.57858 0.58715 0.59033 0.59479 0.59809 0.60401 0.61219 0.61563 0.62452 0.63185 0.63750 0.65445 0.81849 0.92925 0.98143 -1.96947786e-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 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.75148 2.76512 3.19630 3.42690 2.54699 2.55481 2.55079 2.52194 2.73533 2.49692 2.74192 2.53421 2.73263 2.64537 1.92237 2.58290 2.61047 2.58894 2.50063 2.55263 2.52456 2.50692 2.52132 2.52573 2.50090 2.64897 2.68048 2.63188 2.87717 2.62163 2.04024 2.59566 2.04828 2.67733 2.03775 2.05944 2.05499 2.05984 2.05333 2.06176 2.06174 2.06097 2.06095 2.05568 2.08173 1.86783 1.91023 1.83064 1.91769 1.83832 2.08254 2.05814 2.07157 2.10664 1.92267 1.95305 1.93299 2.22465 2.12543 1.75255 1.78928 2.05934 2.01451 2.19466 2.03389 2.05420 2.06620 2.17801 2.03856 2.08997 2.04236 2.15086 2.13317 2.09388 2.05604 1.89371 2.14527 2.24420 2.07600 2.11451 2.09268 1.85220 1.89111 1.96854 1.85025 1.93934 1.95562 1.99634 2.25192 2.03493 2.15681 2.03187 2.09441 2.06229 2.12509 2.09581 2.09500 2.00424 2.18394 1.92665 1.82408 1.92543 1.92832 1.92869 1.92832 1.83171 1.91868 1.91920 1.92764 1.92819 1.93581 1.92941 1.92903 1.83007 1.92350 1.92501 1.92503 -1.19555 2.76888 2.86012 0.54136 0.83636 -1.48240 -0.25981 2.84937 2.05749 -1.11652 -2.26254 0.84664 0.09728 -3.04389 -1.12479 3.08483 1.01186 3.13996 -0.00158 3.13950 1.06643 -1.06970 -0.00282 3.13861 1.06839 -1.06602 -3.14032 0.60640 -2.55031 2.91241 -0.24430 -0.01812 3.13921 0.01860 -3.12596 -3.13769 0.00094 -0.01712 3.12443 -3.14140 0.00014 3.13948 0.01269 -3.12923 -0.00209 -0.00980 3.13497 3.10384 -0.03820 -0.02679 3.12996 -0.00226 3.13573 -3.13907 0.00270 3.04923 -0.12420 -0.05961 3.05015 0.11087 -3.03028 -3.06043 0.08160 0.00140 3.14083 -3.11091 0.02853 1.30886 -2.89699 -0.83075 -1.86410 0.21322 2.27946 0.04515 -3.11212 -3.09432 0.03160 -3.14145 -0.00067 0.00020 3.14098 3.14002 -0.00174 -0.00077 3.14065 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00004 0.00004 -0.00003 0.00005 -0.00006 0.00002 0.00007 0.00003 0.00009 0.00005 0.00009 0.00005 -0.00004 -0.00006 0.00001 0.00001 0.00001 -0.00004 -0.00005 0.00002 0.00002 0.00003 -0.00002 0.00004 -0.00003 -0.00002 -0.00002 0.00025 0.00021 0.00016 0.00012 -0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00003 0.00001 0.00000 0.00002 0.00005 -0.00002 -0.00006 -0.00011 -0.00002 -0.00007 0.00008 0.00007 0.00005 0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00009 0.00010 0.00010 0.00005 0.00006 0.00005 0.00004 -0.00000 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00003 -0.00003 0.00003 2.75149 2.76512 3.19634 3.42689 2.54700 2.55482 2.55079 2.52195 2.73531 2.49693 2.74190 2.53421 2.73261 2.64536 1.92237 2.58290 2.61048 2.58895 2.50064 2.55264 2.52456 2.50693 2.52132 2.52573 2.50090 2.64898 2.68047 2.63188 2.87717 2.62163 2.04024 2.59565 2.04828 2.67734 2.03775 2.05944 2.05499 2.05984 2.05333 2.06177 2.06175 2.06097 2.06095 2.05568 2.08173 1.86782 1.91022 1.83063 1.91773 1.83831 2.08255 2.05814 2.07157 2.10661 1.92265 1.95304 1.93299 2.22465 2.12543 1.75256 1.78928 2.05934 2.01451 2.19466 2.03390 2.05420 2.06620 2.17801 2.03856 2.08996 2.04236 2.15086 2.13316 2.09390 2.05603 1.89371 2.14527 2.24420 2.07600 2.11450 2.09269 1.85220 1.89111 1.96855 1.85025 1.93933 1.95561 1.99633 2.25193 2.03493 2.15681 2.03186 2.09441 2.06229 2.12509 2.09581 2.09500 2.00424 2.18394 1.92665 1.82409 1.92544 1.92832 1.92868 1.92832 1.83172 1.91869 1.91921 1.92764 1.92819 1.93580 1.92942 1.92903 1.83008 1.92349 1.92501 1.92503 -1.19559 2.76892 2.86009 0.54141 0.83630 -1.48238 -0.25974 2.84939 2.05758 -1.11647 -2.26245 0.84668 0.09724 -3.04395 -1.12478 3.08484 1.01187 3.13991 -0.00164 3.13952 1.06645 -1.06968 -0.00284 3.13866 1.06837 -1.06604 -3.14034 0.60664 -2.55010 2.91256 -0.24418 -0.01813 3.13921 0.01860 -3.12593 -3.13769 0.00095 -0.01715 3.12441 -3.14142 0.00014 3.13946 0.01270 -3.12921 -0.00210 -0.00980 3.13495 3.10382 -0.03821 -0.02682 3.12997 -0.00226 3.13576 -3.13902 0.00268 3.04916 -0.12431 -0.05963 3.05008 0.11096 -3.03021 -3.06039 0.08163 0.00139 3.14082 -3.11087 0.02856 1.30896 -2.89689 -0.83065 -1.86406 0.21328 2.27952 0.04518 -3.11212 -3.09428 0.03160 -3.14145 -0.00067 0.00019 3.14096 3.13999 -0.00171 -0.00080 3.14069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001059 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.089815e-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 R44 1 1 1 1 2 3 4 5 5 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 21 21 23 24 25 25 27 27 27 28 28 28 29 29 29 6 7 10 16 22 22 22 18 27 23 28 26 29 19 30 12 20 23 19 19 20 18 24 20 26 17 18 21 22 24 31 25 32 26 33 34 35 36 37 38 39 40 41 42 1.456 1.4632 1.6914 1.8134 1.3478 1.3519 1.3498 1.3346 1.4475 1.3213 1.451 1.341 1.446 1.3999 1.0173 1.3668 1.3814 1.37 1.3233 1.3508 1.3359 1.3266 1.3342 1.3366 1.3234 1.4018 1.4184 1.3927 1.5225 1.3873 1.0796 1.3736 1.0839 1.4168 1.0783 1.0898 1.0875 1.09 1.0866 1.091 1.091 1.0906 1.0906 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 6 6 7 7 10 18 23 26 1 1 19 12 12 20 11 19 18 20 1 1 17 16 16 21 5 5 14 10 10 12 11 11 13 17 17 24 2 2 2 3 3 4 8 8 11 14 14 21 23 23 26 9 9 15 5 5 5 34 34 35 8 8 8 37 37 38 9 9 9 40 40 41 1 1 1 1 1 1 5 8 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 7 10 16 10 16 16 27 28 29 19 30 30 20 23 23 19 20 24 26 17 18 18 21 22 22 14 16 16 12 13 13 13 15 15 24 31 31 3 4 17 4 17 17 11 25 25 21 32 32 26 33 33 15 25 25 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.2742 107.019 109.4479 104.888 109.8758 105.3279 119.3207 117.9225 118.6923 120.7017 110.1612 111.9013 110.7522 127.4631 121.7784 100.4139 102.5181 117.9917 115.423 125.7447 116.5335 117.6972 118.3845 124.791 116.801 119.7462 117.0187 123.2351 122.2215 119.9706 117.8025 108.5018 122.9149 128.583 118.946 121.1523 119.9016 106.123 108.3528 112.7891 106.0114 111.1158 112.0486 114.3816 129.0258 116.5926 123.5763 116.4174 120.0007 118.1603 121.7589 120.0809 120.0349 114.8346 125.1305 110.389 104.5123 110.3193 110.4844 110.5056 110.4847 104.9494 109.9324 109.9621 110.4456 110.4773 110.9139 110.5473 110.525 104.8556 110.2087 110.2951 110.2961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 16 16 6 6 7 7 10 10 27 27 18 18 18 28 28 23 23 23 29 29 26 26 26 1 1 30 30 20 23 12 12 23 23 12 12 20 20 11 11 20 20 19 19 24 24 18 18 26 26 20 20 1 1 18 18 1 1 17 17 16 16 22 22 16 16 16 21 21 21 17 17 31 31 8 8 11 11 23 23 33 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 21 21 21 21 23 23 23 23 25 25 25 10 10 10 10 10 10 16 16 16 16 16 16 18 18 27 27 27 23 23 28 28 28 26 26 29 29 29 19 19 19 19 12 12 20 20 20 20 23 23 23 23 19 19 19 19 20 20 18 18 24 24 20 20 26 26 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 19 30 19 30 19 30 17 18 17 18 17 18 14 16 34 35 36 11 25 37 38 39 15 25 40 41 42 12 13 12 13 19 19 13 15 13 15 8 25 8 25 10 13 10 12 11 15 5 16 21 32 11 13 9 25 21 22 21 22 5 14 5 14 24 31 24 31 2 3 4 2 3 4 14 32 14 32 26 33 26 33 9 15 9 -68.4997 158.6452 163.8728 31.0178 47.9197 -84.9354 -14.8861 163.2567 117.8854 -63.9719 -129.6341 48.5086 5.5737 -174.4019 -64.4459 176.7475 57.9753 179.9062 -0.0907 179.8801 61.1019 -61.2895 -0.1615 179.8294 61.2144 -61.0782 -179.9268 34.744 -146.1219 166.8686 -13.9972 -1.038 179.8636 1.0656 -179.1042 -179.7764 0.0539 -0.9809 179.0164 -179.989 0.0083 179.879 0.7269 -179.2916 -0.1197 -0.5618 179.6206 177.837 -2.189 -1.5351 179.3334 -0.1297 179.6643 -179.8555 0.1546 174.7077 -7.1162 -3.4156 174.7605 6.3525 -173.6222 -175.35 4.6754 0.0801 179.9565 -178.2418 1.6346 74.9924 -165.9856 -47.5986 -106.8053 12.2167 130.6037 2.5867 -178.3115 -177.2913 1.8106 -179.9918 -0.0384 0.0113 179.9647 179.9101 -0.0995 -0.0442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0495683968 PCM SMD-Coulomb. 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6.974060 4.609923 6.018847 6.796897 8.282759 6.224983 8.427725 2.024686 6.157517 6.890153 4.285714 4.590175 6.468070 7.651717 6.035197 6.676126 6.125066 7.451391 5.894660 5.569648 6.388979 5.769575 3.230926 7.137358 3.924605 5.321212 9.205187 1.086578 7.563811 7.789787 6.308205 7.581581 3.720036 9.891912 9.817191 8.772871 0.000000 7.351790 5.428670 6.598209 7.546074 8.035961 6.933324 8.805340 2.091655 4.858785 7.049709 3.957732 4.695501 6.100786 7.196969 5.143451 6.775916 6.311175 7.229014 5.856182 4.998066 6.282117 6.360356 2.686885 6.718335 2.859162 4.223420 8.715151 1.091038 6.276786 7.808872 6.245982 6.982051 2.430437 9.381274 9.375733 8.100942 1.788644 0.000000 7.537719 5.889225 7.474418 8.030525 8.589803 6.944071 8.982324 2.092015 4.863816 7.043351 3.958091 4.687284 6.102257 8.196010 5.145111 7.389933 7.124280 7.966964 5.853680 4.998935 7.402629 7.028591 2.688607 7.904677 2.863085 4.226878 9.345826 1.091028 6.280258 7.855402 7.496869 8.335349 2.436666 10.146753 9.842960 8.788525 1.788979 1.797369 0.000000 8.443221 9.266576 10.415444 10.593560 7.268815 9.031632 9.381845 6.292382 2.094647 7.137513 4.955756 6.144535 4.781453 7.306631 2.698313 8.041109 8.605215 7.414353 5.948293 3.967353 8.506467 9.649158 5.017440 7.844754 4.032135 2.717335 6.877147 6.855859 1.090620 7.088719 9.134751 7.989466 4.471041 7.658368 7.058911 5.884731 7.906932 6.566970 6.809952 0.000000 8.607642 9.542942 10.989541 10.944172 7.877315 9.042024 9.551037 6.289816 2.094363 7.134114 4.954999 6.138750 4.784991 8.289995 2.698366 8.564689 9.216778 8.134719 5.947574 3.967934 9.361585 10.101212 5.015345 8.878435 4.029496 2.716072 7.660653 6.851882 1.090607 7.143214 10.028079 9.191095 4.467753 8.578400 7.669972 6.799050 7.903608 6.802836 6.564898 1.789032 0.000000 9.773336 10.264670 11.537876 11.804727 8.903357 10.177360 10.804888 6.771727 2.020146 8.441982 5.862449 7.167092 6.083996 8.897307 3.756469 9.460219 9.922381 8.981301 7.169276 5.086274 9.845653 10.816594 5.587182 9.312015 4.342101 3.251830 8.613064 7.029046 1.087817 8.504134 10.378174 9.436629 4.415347 9.418650 8.779412 7.637290 8.115431 6.733937 6.738203 1.787684 1.787684 0.000000 C14H13F3N6O5S 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 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1516,-.7717,-1.4816;2.153,2.5677,-.3155;3.5721,2.6906,1.3055;4.0909,1.5637,-.4602;1.4782,-2.8162,.4195;2.224,.5355,-2.1188;3.1169,-1.8052,-1.8572;-1.9748,2.7114,-.3401;-5.6731,-.0993,.6607;.6409,-1.4274,-1.8672;-1.9412,.4702,-.6454;-.6681,.4288,-1.141;-1.5841,-1.6679,-1.0516;1.5299,-1.6385,2.3965;-3.7371,-1.0329,-.1801;2.1389,-.5653,.32;2.4803,.6046,1.0126;1.7082,-1.681,1.0826;-.5336,-.8716,-1.3463;-2.4931,-.7956,-.6072;2.3095,.6296,2.3946;3.0676,1.8541,.3708;-2.6428,1.5756,-.2418;1.8122,-.4989,3.0302;-3.9244,1.3617,.2035;-4.4164,.0331,.2118;.9212,-3.9497,1.1267;-2.6466,3.932,.0652;-6.2602,-1.4202,.7013;.6607,-2.4391,-1.7626;2.5587,1.5069,2.9724;1.6467,-.4889,4.1013;-4.5506,2.1721,.5413;1.6174,-4.3021,1.8874;.7806,-4.7073,.3593;-.0342,-3.682,1.578;-1.9174,4.7208,-.0982;-2.9163,3.8751,1.1209;-3.5299,4.0944,-.5542;-5.6904,-2.0722,1.3644;-6.3063,-1.8491,-.3004;-7.2635,-1.2675,1.0929; 0.2343522 0.1150504 0.0986629 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= 744 744 744 744 744 MxSgAt= 42 MxSgA2= 42. 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= 724 RedAO= T EigKep= 1.72D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 6.91D-07 NBFU= 722 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= 743 743 743 743 743 MxSgAt= 42 MxSgA2= 42. 1 -3.80560966e+00 1.88006126e+00 4.02414123e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 9 9 9 8 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004397443 -0.003049572 -0.004753697 -0.007290825 -0.006386809 0.012642387 0.009895241 -0.011826012 -0.006635652 0.010339134 0.008825865 0.008793184 -0.001063510 0.009861149 0.006748016 0.004642787 -0.008881646 0.010932514 0.009587802 0.015030112 0.000759497 0.010959553 -0.002706500 0.002197308 -0.010596812 -0.009271161 -0.002705377 -0.001656492 0.008338592 0.006549695 -0.002757739 -0.006069455 -0.000712249 0.013737639 -0.008789516 0.003370637 -0.002083643 0.015566649 0.000095347 -0.005999241 0.004418189 -0.009260182 -0.004850018 0.011084410 -0.000370308 0.002680235 -0.001837969 -0.001090202 0.000211287 -0.000236047 -0.001295023 0.002165684 -0.003548750 0.002916812 0.003728159 0.007682001 0.001362165 -0.007888871 -0.000356518 -0.001614087 0.000857894 -0.004994567 -0.001838010 -0.007788032 0.004908976 -0.009426506 -0.007378350 -0.000837104 -0.001580797 0.001339605 -0.007526631 -0.005318553 -0.004301561 -0.004425761 -0.000953303 0.008392829 -0.006829662 0.001171143 -0.006565150 0.006728567 -0.007394998 -0.001716659 -0.011876511 -0.001494743 -0.009343102 0.008592187 -0.001590183 0.001538048 -0.000370186 -0.002945949 0.001379406 -0.000567932 0.001507751 -0.000263499 -0.000669556 -0.001208785 -0.000076591 0.001155295 0.000055071 0.001645022 -0.000792391 -0.000367053 0.000200948 0.001155352 0.001713924 -0.000214023 -0.002017568 0.000753138 0.001741769 0.000330622 0.000433509 -0.000208912 0.001231857 -0.001310823 -0.000955402 0.001000621 0.001419327 0.001956393 -0.000111322 -0.001014225 0.001302807 -0.000241717 0.001729597 -0.000906368 -0.001689583 -0.000270319 0.015566649 0.005657430 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1944.10328670835 -1944.10328835530 -0.000001646951 -1944.10328833035 0.000000024942 -1944.10328838473 -0.000000054376 -1944.10328838493 -0.000000000197 -1944.10328838526 -0.000000000329 -1944.10328838525 0.000000000012 -1944.10328838533 -0.000000000087 -1944.10328839 8 1.938034856787e+03 -1.113953768339e+04 3.974267261010e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245572801 LenY= 4245005039 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) PT238437.300S 2022-06-14T13:40:55.000 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 42 S F F F O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.896811 -0.038537 -0.136189 -0.073000 -0.068796 -0.193081 -0.218376 -0.178357 -0.214573 -0.362284 -0.525575 0.382202 -0.292901 0.004851 -0.302085 -0.552340 0.662525 -0.819703 -0.237437 0.310662 -0.659187 0.667530 -0.023205 0.028582 0.302147 -0.199019 -0.224392 -0.291791 -0.265715 0.357149 0.188294 0.184268 0.192124 0.183724 0.188569 0.191018 0.199448 0.192455 0.192253 0.182109 0.183206 0.186614 -0.00000 -89.10453 -24.72964 -24.72941 -24.72825 -19.19578 -19.18419 -19.17837 -19.15044 -19.14817 -14.43062 -14.37999 -14.35519 -14.34169 -14.33004 -14.32317 -10.45458 -10.31733 -10.30823 -10.29969 -10.29498 -10.29086 -10.25448 -10.25099 -10.23903 -10.22856 -10.22305 -10.21951 -10.20509 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1.26940 1.27147 1.29397 1.29506 1.29787 1.30843 1.32548 1.34393 1.34699 1.35895 1.36638 1.38007 1.38777 1.39500 1.39807 1.41671 1.42158 1.42535 1.43485 1.43880 1.44029 1.44858 1.45516 1.45874 1.46677 1.47208 1.48233 1.49527 1.49710 1.50286 1.51329 1.51639 1.52062 1.52629 1.54234 1.54885 1.55410 1.55581 1.56095 1.57046 1.57628 1.58787 1.59118 1.59749 1.60115 1.61070 1.62638 1.63188 1.64441 1.64877 1.65950 1.66788 1.66940 1.67544 1.68645 1.69279 1.70614 1.71004 1.71364 1.72203 1.72531 1.74238 1.74623 1.74711 1.75719 1.77728 1.78069 1.78211 1.79416 1.79628 1.80432 1.82179 1.82817 1.84336 1.85396 1.86170 1.87047 1.88308 1.88561 1.89114 1.90092 1.92096 1.92586 1.93489 1.95889 1.95989 1.96947 1.97629 1.98402 1.99340 2.00000 2.00745 2.02767 2.03591 2.04629 2.05134 2.05602 2.06755 2.07389 2.08586 2.09409 2.10944 2.11476 2.11709 2.13575 2.14256 2.14325 2.16129 2.18193 2.19032 2.20411 2.21204 2.22806 2.23768 2.24214 2.25396 2.28153 2.33196 2.34956 2.36022 2.37732 2.38506 2.40495 2.42494 2.44673 2.45201 2.45559 2.45903 2.47248 2.48204 2.48866 2.49886 2.50191 2.50640 2.52127 2.53217 2.53782 2.54375 2.55012 2.56490 2.58340 2.59612 2.60164 2.61589 2.62667 2.64033 2.64576 2.65455 2.65708 2.67110 2.69213 2.70545 2.72834 2.73180 2.73623 2.73820 2.75241 2.75700 2.76537 2.78139 2.79051 2.80503 2.81153 2.81667 2.82647 2.83093 2.83394 2.84317 2.84890 2.85499 2.86229 2.87617 2.88201 2.88552 2.88836 2.89324 2.91301 2.91963 2.93172 2.95818 2.96026 2.96988 2.98410 2.99529 3.00167 3.00652 3.01190 3.01965 3.03583 3.03700 3.04206 3.07271 3.08415 3.10116 3.10702 3.11630 3.12496 3.14880 3.15660 3.17517 3.21922 3.22446 3.23721 3.23916 3.25710 3.28141 3.33279 3.35394 3.36826 3.37710 3.42013 3.44712 3.48213 3.50217 3.51103 3.53453 3.56717 3.59879 3.62539 3.63878 3.67362 3.68162 3.70067 3.73381 3.73869 3.74237 3.76008 3.76398 3.78229 3.78272 3.78514 3.78665 3.79221 3.79380 3.82961 3.83384 3.87056 3.89020 3.90293 3.90921 3.93699 3.93909 3.94617 3.95513 3.96898 3.99779 4.01730 4.04179 4.07302 4.09246 4.10273 4.11289 4.13307 4.14923 4.16578 4.20134 4.21548 4.26605 4.33642 4.40240 4.47247 4.47599 4.49137 4.65750 4.68782 4.71109 4.91105 4.93063 4.93448 4.99635 5.00537 5.05655 5.07865 5.08827 5.10598 5.13088 5.15813 5.20135 5.21659 5.28478 5.32041 5.38627 5.41055 5.43696 5.45868 5.79476 5.79803 5.81756 6.33077 6.36486 6.37741 6.38573 6.39282 6.46164 6.48566 6.73318 6.75092 8.21731 17.37970 17.45185 17.54427 23.50052 23.66510 23.71775 23.86839 23.89464 23.90705 23.91656 23.92111 23.93109 23.93808 23.94741 24.00063 24.10380 24.10538 35.48066 35.54577 35.62522 35.67324 35.69885 35.74497 49.89483 49.93515 49.94331 49.95319 49.96457 66.74927 66.76729 66.82623 189.33232 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 42 S F F F O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.710312 -0.049613 -0.141523 -0.076873 -0.119406 -0.129693 -0.225704 -0.187963 -0.228675 -0.283088 -0.390972 0.220684 -0.285707 0.025494 -0.282082 -0.489192 0.753711 -0.939571 -0.183409 0.289220 -0.620257 0.600143 -0.035203 0.013493 0.343427 -0.193226 -0.210884 -0.270869 -0.259520 0.349418 0.191069 0.189177 0.193840 0.186242 0.193195 0.194281 0.200284 0.194958 0.194942 0.184538 0.185884 0.189116 -0.00000 -3.95997548e+00 8.13803603e-01 4.22454230e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.0653 2.0685 10.7377 14.8622 -161.7266 -148.6897 -173.1991 -15.4974 16.0621 0.3134 -0.5215 12.5154 -11.9940 -15.4974 16.0621 0.3134 -214.2241 62.1706 67.3523 -69.1696 36.9722 78.5448 4.8742 20.3157 30.6003 3.8479 -7978.0809 -2917.9847 -1817.1596 310.7558 -13.6144 -258.7279 -50.8680 117.0836 43.6071 -1907.5917 -1826.3636 -924.8107 -100.4624 -14.4468 63.1324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1944.1032884 4.983E-9 4.123E-6 -4.2140631,9.9814299,-5.7673668,5.1891493,-13.9979583,-7.7682356 C01 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.94,1.4673,.973;2.523,-2.0186,.8336;3.9325,-2.3798,-.7599;4.2546,-.709,.5673;.9064,2.7121,-1.3998;2.245,.4398,1.9585;2.7103,2.7114,.9744;-1.5147,-2.8339,1.1369;-5.6558,-1.1048,-.4256;.3396,1.9468,1.2369;-1.8747,-.6305,.7726;-.6261,-.2321,1.1604;-1.8975,1.56,.5162;1.1537,1.0259,-2.9468;-3.9099,.3453,-.0066;1.9538,.7355,-.6862;2.492,-.5134,-1.0259;1.3291,1.4861,-1.715;-.7215,1.0738,.9693;-2.6411,.4563,.3987;2.3206,-.9761,-2.3283;3.2938,-1.3995,-.0825;-2.3728,-1.9065,.7502;1.6288,-.187,-3.2356;-3.6746,-2.0513,.3364;-4.3929,-.8866,-.0308;.1545,3.4748,-2.3735;-1.9633,-4.2138,1.1446;-6.4666,.0272,-.8158;.1803,2.8702,.8407;2.7172,-1.9312,-2.6384;1.4617,-.5424,-4.2459;-4.1501,-3.0178,.2863;.7736,3.6959,-3.2428;-.113,4.3918,-1.8537;-.7413,2.9299,-2.6713;-1.1057,-4.7854,1.4887;-2.2447,-4.519,.1356;-2.8007,-4.3294,1.8343;-6.0243,.5379,-1.6719;-6.5819,.7206,.0181;-7.4295,-.3998,-1.0874; Gaussian 16 GINC-CIBELES2-305 APULGAR Optimization pyroxsulam CONF47 water EM64L-G16RevC.01 120 C1[X(C14H13F3N6O5S)] 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 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.94,1.4673,.973;2.523,-2.0186,.8336;3.9325,-2.3798,-.7599;4.2546,-.709,.5673;.9064,2.7121,-1.3998;2.245,.4398,1.9585;2.7103,2.7114,.9744;-1.5147,-2.8339,1.1369;-5.6558,-1.1048,-.4256;.3396,1.9468,1.2369;-1.8747,-.6305,.7726;-.6261,-.2321,1.1604;-1.8975,1.56,.5162;1.1537,1.0259,-2.9468;-3.9099,.3453,-.0066;1.9538,.7355,-.6862;2.492,-.5134,-1.0259;1.3291,1.4861,-1.715;-.7215,1.0738,.9693;-2.6411,.4563,.3987;2.3206,-.9761,-2.3283;3.2938,-1.3995,-.0825;-2.3728,-1.9065,.7502;1.6288,-.187,-3.2356;-3.6746,-2.0513,.3364;-4.3929,-.8866,-.0308;.1545,3.4748,-2.3735;-1.9633,-4.2138,1.1446;-6.4666,.0272,-.8158;.1803,2.8702,.8407;2.7172,-1.9312,-2.6384;1.4617,-.5424,-4.2459;-4.1501,-3.0178,.2863;.7736,3.6959,-3.2428;-.113,4.3918,-1.8537;-.7413,2.9299,-2.6713;-1.1057,-4.7854,1.4887;-2.2447,-4.519,.1356;-2.8007,-4.3294,1.8343;-6.0243,.5379,-1.6719;-6.5819,.7206,.0181;-7.4295,-.3998,-1.0874; Optimization pyroxsulam CONF47 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 42 32 19 19 19 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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/pyroxsulam/water/CONF47/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 R44 1 1 1 1 2 3 4 5 5 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 21 21 23 24 25 25 27 27 27 28 28 28 29 29 29 6 7 10 16 22 22 22 18 27 23 28 26 29 19 30 12 20 23 19 19 20 18 24 20 26 17 18 21 22 24 31 25 32 26 33 34 35 36 37 38 39 40 41 42 1.456 1.4632 1.6914 1.8134 1.3478 1.3519 1.3498 1.3346 1.4475 1.3213 1.451 1.341 1.446 1.3999 1.0173 1.3668 1.3814 1.37 1.3233 1.3508 1.3359 1.3266 1.3342 1.3366 1.3234 1.4018 1.4184 1.3927 1.5225 1.3873 1.0796 1.3736 1.0839 1.4168 1.0783 1.0898 1.0875 1.09 1.0866 1.091 1.091 1.0906 1.0906 1.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 6 6 7 7 10 18 23 26 1 1 19 12 12 20 11 19 18 20 1 1 17 16 16 21 5 5 14 10 10 12 11 11 13 17 17 24 2 2 2 3 3 4 8 8 11 14 14 21 23 23 26 9 9 15 5 5 5 34 34 35 8 8 8 37 37 38 9 9 9 40 40 41 1 1 1 1 1 1 5 8 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 7 10 16 10 16 16 27 28 29 19 30 30 20 23 23 19 20 24 26 17 18 18 21 22 22 14 16 16 12 13 13 13 15 15 24 31 31 3 4 17 4 17 17 11 25 25 21 32 32 26 33 33 15 25 25 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.2742 107.019 109.4479 104.888 109.8758 105.3279 119.3207 117.9225 118.6923 120.7017 110.1612 111.9013 110.7522 127.4631 121.7784 100.4139 102.5181 117.9917 115.423 125.7447 116.5335 117.6972 118.3845 124.791 116.801 119.7462 117.0187 123.2351 122.2215 119.9706 117.8025 108.5018 122.9149 128.583 118.946 121.1523 119.9016 106.123 108.3528 112.7891 106.0114 111.1158 112.0486 114.3816 129.0258 116.5926 123.5763 116.4174 120.0007 118.1603 121.7589 120.0809 120.0349 114.8346 125.1305 110.389 104.5123 110.3193 110.4844 110.5056 110.4847 104.9494 109.9324 109.9621 110.4456 110.4773 110.9139 110.5473 110.525 104.8556 110.2087 110.2951 110.2961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 16 16 6 6 7 7 10 10 27 27 18 18 18 28 28 23 23 23 29 29 26 26 26 1 1 30 30 20 23 12 12 23 23 12 12 20 20 11 11 20 20 19 19 24 24 18 18 26 26 20 20 1 1 18 18 1 1 17 17 16 16 22 22 16 16 16 21 21 21 17 17 31 31 8 8 11 11 23 23 33 33 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 21 21 21 21 23 23 23 23 25 25 25 25 10 10 10 10 10 10 16 16 16 16 16 16 18 18 27 27 27 23 23 28 28 28 26 26 29 29 29 19 19 19 19 12 12 20 20 20 20 23 23 23 23 19 19 19 19 20 20 18 18 24 24 20 20 26 26 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 19 30 19 30 19 30 17 18 17 18 17 18 14 16 34 35 36 11 25 37 38 39 15 25 40 41 42 12 13 12 13 19 19 13 15 13 15 8 25 8 25 10 13 10 12 11 15 5 16 21 32 11 13 9 25 21 22 21 22 5 14 5 14 24 31 24 31 2 3 4 2 3 4 14 32 14 32 26 33 26 33 9 15 9 15 -68.4997 158.6452 163.8728 31.0178 47.9197 -84.9354 -14.8861 163.2567 117.8854 -63.9719 -129.6341 48.5086 5.5737 -174.4019 -64.4459 176.7475 57.9753 179.9062 -0.0907 179.8801 61.1019 -61.2895 -0.1615 179.8294 61.2144 -61.0782 -179.9268 34.744 -146.1219 166.8686 -13.9972 -1.038 179.8636 1.0656 -179.1042 -179.7764 0.0539 -0.9809 179.0164 -179.989 0.0083 179.879 0.7269 -179.2916 -0.1197 -0.5618 179.6206 177.837 -2.189 -1.5351 179.3334 -0.1297 179.6643 -179.8555 0.1546 174.7077 -7.1162 -3.4156 174.7605 6.3525 -173.6222 -175.35 4.6754 0.0801 179.9565 -178.2418 1.6346 74.9924 -165.9856 -47.5986 -106.8053 12.2167 130.6037 2.5867 -178.3115 -177.2913 1.8106 -179.9918 -0.0384 0.0113 179.9647 179.9101 -0.0995 -0.0442 179.9462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00325 0.00357 0.00417 0.00501 0.00536 0.00705 0.00870 0.00910 0.01124 0.01336 0.01346 0.01443 0.01466 0.01558 0.01865 0.01912 0.01954 0.02032 0.02169 0.02408 0.02528 0.03286 0.03560 0.03791 0.03968 0.04390 0.04550 0.04820 0.05243 0.08137 0.08220 0.08305 0.08315 0.08329 0.08339 0.09554 0.10920 0.10977 0.11321 0.11487 0.11849 0.12349 0.12495 0.12523 0.12659 0.13128 0.14065 0.15966 0.16497 0.17652 0.17937 0.18478 0.18508 0.18655 0.18783 0.18926 0.19039 0.19230 0.20122 0.20189 0.20535 0.20732 0.21683 0.21747 0.22120 0.22548 0.23059 0.23184 0.23401 0.23652 0.24470 0.25051 0.25275 0.25966 0.27959 0.29333 0.29878 0.30370 0.31233 0.31960 0.32401 0.33054 0.33329 0.33643 0.33688 0.33938 0.33940 0.34130 0.34537 0.34646 0.34730 0.35586 0.35628 0.35807 0.35994 0.36661 0.36815 0.37238 0.38190 0.39943 0.40794 0.41979 0.44023 0.44434 0.44665 0.45732 0.46172 0.47902 0.49243 0.50892 0.51024 0.51314 0.52566 0.52759 0.56095 0.56629 0.58371 0.59047 0.59303 0.80462 Angle between quadratic step and forces= 74.14 degrees. 1 2 0.00042090 0.00000004 0.00000002 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 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.75148 2.76512 3.19630 3.42690 2.54699 2.55481 2.55079 2.52194 2.73533 2.49692 2.74192 2.53421 2.73263 2.64537 1.92237 2.58290 2.61047 2.58894 2.50063 2.55263 2.52456 2.50692 2.52132 2.52573 2.50090 2.64897 2.68048 2.63188 2.87717 2.62163 2.04024 2.59566 2.04828 2.67733 2.03775 2.05944 2.05499 2.05984 2.05333 2.06176 2.06174 2.06097 2.06095 2.05568 2.08173 1.86783 1.91023 1.83064 1.91769 1.83832 2.08254 2.05814 2.07157 2.10664 1.92267 1.95305 1.93299 2.22465 2.12543 1.75255 1.78928 2.05934 2.01451 2.19466 2.03389 2.05420 2.06620 2.17801 2.03856 2.08997 2.04236 2.15086 2.13317 2.09388 2.05604 1.89371 2.14527 2.24420 2.07600 2.11451 2.09268 1.85220 1.89111 1.96854 1.85025 1.93934 1.95562 1.99634 2.25192 2.03493 2.15681 2.03187 2.09441 2.06229 2.12509 2.09581 2.09500 2.00424 2.18394 1.92665 1.82408 1.92543 1.92832 1.92869 1.92832 1.83171 1.91868 1.91920 1.92764 1.92819 1.93581 1.92941 1.92903 1.83007 1.92350 1.92501 1.92503 -1.19555 2.76888 2.86012 0.54136 0.83636 -1.48240 -0.25981 2.84937 2.05749 -1.11652 -2.26254 0.84664 0.09728 -3.04389 -1.12479 3.08483 1.01186 3.13996 -0.00158 3.13950 1.06643 -1.06970 -0.00282 3.13861 1.06839 -1.06602 -3.14032 0.60640 -2.55031 2.91241 -0.24430 -0.01812 3.13921 0.01860 -3.12596 -3.13769 0.00094 -0.01712 3.12443 -3.14140 0.00014 3.13948 0.01269 -3.12923 -0.00209 -0.00980 3.13497 3.10384 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-0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00000 0.00004 2.75149 2.76512 3.19634 3.42688 2.54700 2.55482 2.55080 2.52196 2.73531 2.49693 2.74189 2.53422 2.73260 2.64536 1.92237 2.58290 2.61047 2.58895 2.50064 2.55265 2.52456 2.50693 2.52132 2.52574 2.50089 2.64898 2.68046 2.63188 2.87716 2.62163 2.04024 2.59564 2.04828 2.67734 2.03775 2.05944 2.05499 2.05984 2.05333 2.06177 2.06175 2.06098 2.06095 2.05568 2.08173 1.86782 1.91021 1.83064 1.91775 1.83829 2.08255 2.05814 2.07157 2.10660 1.92266 1.95303 1.93300 2.22465 2.12543 1.75256 1.78928 2.05934 2.01451 2.19466 2.03390 2.05419 2.06620 2.17801 2.03857 2.08996 2.04235 2.15087 2.13316 2.09390 2.05603 1.89371 2.14527 2.24420 2.07600 2.11450 2.09268 1.85220 1.89111 1.96855 1.85025 1.93933 1.95561 1.99633 2.25193 2.03493 2.15681 2.03187 2.09441 2.06228 2.12509 2.09581 2.09500 2.00424 2.18395 1.92665 1.82409 1.92545 1.92831 1.92867 1.92831 1.83173 1.91870 1.91921 1.92763 1.92818 1.93579 1.92943 1.92903 1.83009 1.92349 1.92501 1.92502 -1.19555 2.76896 2.86012 0.54145 0.83631 -1.48236 -0.25968 2.84938 2.05765 -1.11648 -2.26237 0.84668 0.09736 -3.04383 -1.12494 3.08468 1.01171 3.13988 -0.00167 3.13955 1.06648 -1.06965 -0.00282 3.13865 1.06836 -1.06605 -3.14035 0.60674 -2.54999 2.91267 -0.24406 -0.01813 3.13918 0.01861 -3.12592 -3.13766 0.00099 -0.01715 3.12441 -3.14145 0.00011 3.13947 0.01270 -3.12921 -0.00209 -0.00981 3.13494 3.10381 -0.03822 -0.02684 3.12995 -0.00228 3.13574 -3.13905 0.00267 3.04906 -0.12442 -0.05966 3.05004 0.11106 -3.03011 -3.06036 0.08166 0.00139 3.14082 -3.11086 0.02857 1.30906 -2.89679 -0.83055 -1.86396 0.21337 2.27960 0.04520 -3.11210 -3.09426 0.03163 -3.14144 -0.00067 0.00020 3.14097 3.14001 -0.00170 -0.00077 3.14070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001614 0.000421 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.366112e-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 R44 1 1 1 1 2 3 4 5 5 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 21 21 23 24 25 25 27 27 27 28 28 28 29 29 29 6 7 10 16 22 22 22 18 27 23 28 26 29 19 30 12 20 23 19 19 20 18 24 20 26 17 18 21 22 24 31 25 32 26 33 34 35 36 37 38 39 40 41 42 1.456 1.4632 1.6914 1.8134 1.3478 1.3519 1.3498 1.3346 1.4475 1.3213 1.451 1.341 1.446 1.3999 1.0173 1.3668 1.3814 1.37 1.3233 1.3508 1.3359 1.3266 1.3342 1.3366 1.3234 1.4018 1.4184 1.3927 1.5225 1.3873 1.0796 1.3736 1.0839 1.4168 1.0783 1.0898 1.0875 1.09 1.0866 1.091 1.091 1.0906 1.0906 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 6 6 7 7 10 18 23 26 1 1 19 12 12 20 11 19 18 20 1 1 17 16 16 21 5 5 14 10 10 12 11 11 13 17 17 24 2 2 2 3 3 4 8 8 11 14 14 21 23 23 26 9 9 15 5 5 5 34 34 35 8 8 8 37 37 38 9 9 9 40 40 41 1 1 1 1 1 1 5 8 9 10 10 10 11 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 7 10 16 10 16 16 27 28 29 19 30 30 20 23 23 19 20 24 26 17 18 18 21 22 22 14 16 16 12 13 13 13 15 15 24 31 31 3 4 17 4 17 17 11 25 25 21 32 32 26 33 33 15 25 25 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.2742 107.019 109.4479 104.888 109.8758 105.3279 119.3207 117.9225 118.6923 120.7017 110.1612 111.9013 110.7522 127.4631 121.7784 100.4139 102.5181 117.9917 115.423 125.7447 116.5335 117.6972 118.3845 124.791 116.801 119.7462 117.0187 123.2351 122.2215 119.9706 117.8025 108.5018 122.9149 128.583 118.946 121.1523 119.9016 106.123 108.3528 112.7891 106.0114 111.1158 112.0486 114.3816 129.0258 116.5926 123.5763 116.4174 120.0007 118.1603 121.7589 120.0809 120.0349 114.8346 125.1305 110.389 104.5123 110.3193 110.4844 110.5056 110.4847 104.9494 109.9324 109.9621 110.4456 110.4773 110.9139 110.5473 110.525 104.8556 110.2087 110.2951 110.2961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 16 16 6 6 7 7 10 10 27 27 18 18 18 28 28 23 23 23 29 29 26 26 26 1 1 30 30 20 23 12 12 23 23 12 12 20 20 11 11 20 20 19 19 24 24 18 18 26 26 20 20 1 1 18 18 1 1 17 17 16 16 22 22 16 16 16 21 21 21 17 17 31 31 8 8 11 11 23 23 33 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 21 21 21 21 23 23 23 23 25 25 25 10 10 10 10 10 10 16 16 16 16 16 16 18 18 27 27 27 23 23 28 28 28 26 26 29 29 29 19 19 19 19 12 12 20 20 20 20 23 23 23 23 19 19 19 19 20 20 18 18 24 24 20 20 26 26 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 19 30 19 30 19 30 17 18 17 18 17 18 14 16 34 35 36 11 25 37 38 39 15 25 40 41 42 12 13 12 13 19 19 13 15 13 15 8 25 8 25 10 13 10 12 11 15 5 16 21 32 11 13 9 25 21 22 21 22 5 14 5 14 24 31 24 31 2 3 4 2 3 4 14 32 14 32 26 33 26 33 9 15 9 -68.4997 158.6452 163.8728 31.0178 47.9197 -84.9354 -14.8861 163.2567 117.8854 -63.9719 -129.6341 48.5086 5.5737 -174.4019 -64.4459 176.7475 57.9753 179.9062 -0.0907 179.8801 61.1019 -61.2895 -0.1615 179.8294 61.2144 -61.0782 -179.9268 34.744 -146.1219 166.8686 -13.9972 -1.038 179.8636 1.0656 -179.1042 -179.7764 0.0539 -0.9809 179.0164 -179.989 0.0083 179.879 0.7269 -179.2916 -0.1197 -0.5618 179.6206 177.837 -2.189 -1.5351 179.3334 -0.1297 179.6643 -179.8555 0.1546 174.7077 -7.1162 -3.4156 174.7605 6.3525 -173.6222 -175.35 4.6754 0.0801 179.9565 -178.2418 1.6346 74.9924 -165.9856 -47.5986 -106.8053 12.2167 130.6037 2.5867 -178.3115 -177.2913 1.8106 -179.9918 -0.0384 0.0113 179.9647 179.9101 -0.0995 -0.0442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 753 A 724 A 724 1162 753 111 111 3283.1708077455 42 42 42 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 -0.0488324738 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.537090 0.000000 4.666157 2.157867 0.000000 3.202899 2.187298 2.157890 0.000000 2.871898 5.475502 5.957638 5.175291 0.000000 1.456020 2.717864 4.264711 2.700732 4.270037 0.000000 1.463237 4.735773 5.515548 3.774890 2.981748 2.518857 0.000000 5.519255 4.130406 5.785898 6.174527 6.561629 5.052552 6.973309 0.000000 8.140442 8.325476 9.678463 9.967844 7.653783 8.395964 9.301274 4.751771 0.000000 1.691409 4.544756 5.967883 4.778014 2.803394 2.534262 2.504734 5.128710 6.929640 0.000000 4.358056 4.612039 6.255612 6.133266 4.860781 4.418614 5.677218 2.262155 3.994623 3.429428 0.000000 3.083457 3.635265 5.392638 4.939651 4.191859 3.054777 4.453077 2.749456 5.345536 2.384550 1.366813 0.000000 3.865677 5.696322 7.151139 6.557387 3.586157 4.527194 4.771521 4.453959 4.702361 2.381918 2.205509 2.289792 0.000000 4.022132 5.043309 4.909373 4.997361 2.301683 5.059269 4.543091 6.220499 7.567401 4.360494 5.074349 4.649631 4.646219 0.000000 6.036472 6.904804 8.336442 8.252240 5.544313 6.461677 7.098374 4.141456 2.307914 4.708363 2.387723 3.532522 2.407954 5.894713 0.000000 1.813440 3.196749 3.691321 2.991951 2.347963 2.677088 2.689593 5.300471 7.833252 2.787659 4.318742 3.316901 4.117969 2.415477 5.915763 0.000000 2.867668 2.392572 2.372543 2.383922 3.613554 3.142690 3.801062 5.110439 8.191279 3.975670 4.724095 3.818587 5.093614 2.801798 6.539164 1.401775 0.000000 2.756579 4.494877 4.757603 4.311139 1.334553 3.927882 3.262196 5.906186 7.560672 3.147202 4.575226 3.878513 3.923582 1.326607 5.627309 1.418447 2.413571 0.000000 2.690407 4.484239 6.047889 5.301102 3.308600 3.190722 3.802471 3.990909 5.571244 1.399869 2.067147 1.323275 1.350795 4.342159 3.413020 3.164193 4.102049 3.402984 0.000000 4.726315 5.743061 7.252462 6.995513 4.572565 5.129072 5.835574 3.555155 3.493524 3.436336 1.381403 2.261521 1.335939 5.090933 1.336558 4.729470 5.414713 4.614193 2.095629 0.000000 4.124767 3.335448 2.651041 3.492253 4.057728 4.515246 4.965633 5.492585 8.201206 5.017826 5.228391 4.626812 5.684654 2.398360 6.779029 2.400182 1.392734 2.724329 4.932614 5.840142 0.000000 3.341476 1.347809 1.351949 1.349817 4.933580 2.940890 4.284479 5.163960 8.961018 4.654687 5.294943 4.274688 6.005547 4.320478 7.412365 2.592029 1.522532 3.853835 4.831787 6.236901 2.483955 0.000000 5.480196 4.897854 6.500898 6.737229 6.058696 5.318837 6.871181 1.321313 3.578123 4.737316 1.370009 2.454192 3.506735 5.890926 2.829496 5.269073 5.363043 5.593866 3.414259 2.403862 5.689551 5.749891 0.000000 4.532771 4.551162 4.030411 4.650727 3.506701 5.268006 5.224442 6.000567 7.861562 5.120413 5.342070 4.940812 5.437176 1.334226 6.433261 2.730620 2.394698 2.280684 4.979453 5.643999 1.387305 3.766275 5.903955 0.000000 6.656454 6.217588 7.692677 8.045272 6.832973 6.624066 7.990979 2.432719 2.324146 5.736601 2.334169 3.644381 4.028782 6.600014 2.432408 6.363171 6.499827 6.462019 4.345918 2.712909 6.648191 7.011309 1.373562 6.660373 0.000000 6.830307 7.061050 8.489600 8.669947 6.550382 7.055367 8.025603 3.665942 1.341045 5.659585 2.655583 4.004496 3.537157 6.551750 1.323417 6.583366 6.966464 6.419285 4.280428 2.248672 7.096311 7.703961 2.393904 6.857217 1.416784 0.000000 4.291481 6.787709 7.152099 6.554625 1.447473 5.687485 4.280577 7.410069 7.650287 3.924764 5.556034 5.180658 4.028376 2.706373 5.649359 3.686168 4.815157 2.401694 4.207920 4.961071 4.950249 6.234006 6.715941 4.040505 7.248655 6.722289 0.000000 6.894873 5.004224 6.461494 7.160887 7.916873 6.326793 8.356339 1.450962 5.076022 6.577568 3.603644 4.200222 5.808202 7.342243 5.089195 6.571951 6.184939 7.176733 5.434249 4.777615 6.394889 6.087908 2.376279 6.950120 2.873709 4.284246 8.716446 0.000000 8.714556 9.365841 10.674159 10.835060 7.868367 9.151984 9.727496 6.043139 1.446044 7.363539 4.903135 6.171230 4.999978 7.975445 2.700498 8.451080 8.977376 7.981826 6.106358 4.036508 8.972696 9.891340 4.790655 8.452049 3.666458 2.398227 7.625731 6.489136 0.000000 2.254279 5.421109 6.648496 5.430007 2.360556 3.379159 2.538430 5.957972 7.173844 1.017273 4.059860 3.221294 2.477801 4.323690 4.880857 3.167527 4.502979 3.125221 2.014160 3.739336 5.423801 5.364335 5.416987 5.297285 6.271773 5.982224 3.270724 7.407407 7.416744 0.000000 5.019582 3.478519 2.281835 3.759473 5.135518 5.193904 5.882712 5.742538 8.699796 5.975791 5.866249 5.338090 6.590538 3.359144 7.485108 3.391984 2.158953 3.802338 5.819811 6.605754 1.079648 2.673574 6.114856 2.140934 7.051120 7.644884 5.988549 6.436426 9.565527 6.449301 0.000000 5.612864 5.395102 4.651124 5.567289 4.358911 6.330338 6.276752 6.563877 8.097504 6.125020 6.027031 5.803704 6.195256 2.059571 6.900210 3.814004 3.380952 3.246195 5.880168 6.277168 2.145506 4.628778 6.444013 1.083904 7.046638 7.222310 4.620839 7.366601 8.657228 6.257883 2.467664 0.000000 7.594481 6.769658 8.174964 8.720546 7.825798 7.459803 8.964434 2.775293 2.536448 6.760742 3.333615 4.576301 5.107113 7.411780 3.384375 7.231196 7.218842 7.369653 5.381685 3.789335 7.271482 7.626694 2.146782 7.335753 1.078332 2.168311 8.231549 2.636127 3.981562 7.329938 7.542824 7.626324 0.000000 4.909138 7.234142 7.283995 6.785068 2.093326 6.310333 4.743944 8.188745 8.504073 4.828533 6.469483 6.064326 5.081970 2.713146 6.605553 4.085650 5.058222 2.743313 5.181888 5.951066 5.005738 6.504002 7.565075 3.975958 8.100967 7.616293 1.089809 9.449952 8.471664 4.208183 5.983920 4.409348 9.042681 0.000000 4.556044 7.433943 7.963419 7.138301 2.016584 5.975886 4.335117 7.944745 7.935619 3.966666 5.935021 5.543347 4.101234 3.758830 5.848230 4.359212 5.615357 3.246805 4.398718 5.191598 5.912888 6.948572 7.180238 5.090068 7.680755 7.035731 1.087452 9.298863 7.777837 3.108302 6.971810 5.705062 8.705142 1.788772 0.000000 4.754883 6.886753 7.327308 6.977715 2.092629 6.045930 5.025171 6.951355 6.743436 4.172329 5.081474 4.969238 3.656978 2.700404 4.880605 4.002361 5.001761 2.699136 4.086468 4.376395 4.974904 6.459670 6.144848 3.956087 6.516277 5.905236 1.090022 8.190586 6.681879 3.631446 5.965927 4.403253 7.466060 1.791112 1.788950 0.000000 6.974060 4.609923 6.018847 6.796897 8.282759 6.224983 8.427725 2.024686 6.157517 6.890153 4.285714 4.590175 6.468070 7.651717 6.035197 6.676126 6.125066 7.451391 5.894660 5.569648 6.388979 5.769575 3.230926 7.137358 3.924605 5.321212 9.205187 1.086578 7.563811 7.789787 6.308205 7.581581 3.720036 9.891912 9.817191 8.772871 0.000000 7.351790 5.428670 6.598209 7.546074 8.035961 6.933324 8.805340 2.091655 4.858785 7.049709 3.957732 4.695501 6.100786 7.196969 5.143451 6.775916 6.311175 7.229014 5.856182 4.998066 6.282117 6.360356 2.686885 6.718335 2.859162 4.223420 8.715151 1.091038 6.276786 7.808872 6.245982 6.982051 2.430437 9.381274 9.375733 8.100942 1.788644 0.000000 7.537719 5.889225 7.474418 8.030525 8.589803 6.944071 8.982324 2.092015 4.863816 7.043351 3.958091 4.687284 6.102257 8.196010 5.145111 7.389933 7.124280 7.966964 5.853680 4.998935 7.402629 7.028591 2.688607 7.904677 2.863085 4.226878 9.345826 1.091028 6.280258 7.855402 7.496869 8.335349 2.436666 10.146753 9.842960 8.788525 1.788979 1.797369 0.000000 8.443221 9.266576 10.415444 10.593560 7.268815 9.031632 9.381845 6.292382 2.094647 7.137513 4.955756 6.144535 4.781453 7.306631 2.698313 8.041109 8.605215 7.414353 5.948293 3.967353 8.506467 9.649158 5.017440 7.844754 4.032135 2.717335 6.877147 6.855859 1.090620 7.088719 9.134751 7.989466 4.471041 7.658368 7.058911 5.884731 7.906932 6.566970 6.809952 0.000000 8.607642 9.542942 10.989541 10.944172 7.877315 9.042024 9.551037 6.289816 2.094363 7.134114 4.954999 6.138750 4.784991 8.289995 2.698366 8.564689 9.216778 8.134719 5.947574 3.967934 9.361585 10.101212 5.015345 8.878435 4.029496 2.716072 7.660653 6.851882 1.090607 7.143214 10.028079 9.191095 4.467753 8.578400 7.669972 6.799050 7.903608 6.802836 6.564898 1.789032 0.000000 9.773336 10.264670 11.537876 11.804727 8.903357 10.177360 10.804888 6.771727 2.020146 8.441982 5.862449 7.167092 6.083996 8.897307 3.756469 9.460219 9.922381 8.981301 7.169276 5.086274 9.845653 10.816594 5.587182 9.312015 4.342101 3.251830 8.613064 7.029046 1.087817 8.504134 10.378174 9.436629 4.415347 9.418650 8.779412 7.637290 8.115431 6.733937 6.738203 1.787684 1.787684 0.000000 C14H13F3N6O5S 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 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1516,-.7717,-1.4816;2.153,2.5677,-.3155;3.5721,2.6906,1.3055;4.0909,1.5637,-.4602;1.4782,-2.8162,.4195;2.224,.5355,-2.1188;3.1169,-1.8052,-1.8572;-1.9748,2.7114,-.3401;-5.6731,-.0993,.6607;.6409,-1.4274,-1.8672;-1.9412,.4702,-.6454;-.6681,.4288,-1.141;-1.5841,-1.6679,-1.0516;1.5299,-1.6385,2.3965;-3.7371,-1.0329,-.1801;2.1389,-.5653,.32;2.4803,.6046,1.0126;1.7082,-1.681,1.0826;-.5336,-.8716,-1.3463;-2.4931,-.7956,-.6072;2.3095,.6296,2.3946;3.0676,1.8541,.3708;-2.6428,1.5756,-.2418;1.8122,-.4989,3.0302;-3.9244,1.3617,.2035;-4.4164,.0331,.2118;.9212,-3.9497,1.1267;-2.6466,3.932,.0652;-6.2602,-1.4202,.7013;.6607,-2.4391,-1.7626;2.5587,1.5069,2.9724;1.6467,-.4889,4.1013;-4.5506,2.1721,.5413;1.6174,-4.3021,1.8874;.7806,-4.7073,.3593;-.0342,-3.682,1.578;-1.9174,4.7208,-.0982;-2.9163,3.8751,1.1209;-3.5299,4.0944,-.5542;-5.6904,-2.0722,1.3644;-6.3063,-1.8491,-.3004;-7.2635,-1.2675,1.0929; 0.2343522 0.1150504 0.0986629 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= 724 RedAO= T EigKep= 1.72D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 6.91D-07 NBFU= 722 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= 743 743 743 743 743 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1944.10328838483 -1944.10328838 1 1.938034859740e+03 -1.113953768065e+04 3.974267255317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245572801 LenY= 4245005039 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13028 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.78D-14 1.00D-09 XBig12= 2.74D+02 7.45D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.78D-14 1.00D-09 XBig12= 7.58D+01 1.33D+00. 126 vectors produced by pass 2 Test12= 6.78D-14 1.00D-09 XBig12= 5.41D-01 6.26D-02. 126 vectors produced by pass 3 Test12= 6.78D-14 1.00D-09 XBig12= 4.24D-03 5.66D-03. 126 vectors produced by pass 4 Test12= 6.78D-14 1.00D-09 XBig12= 1.42D-05 2.22D-04. 117 vectors produced by pass 5 Test12= 6.78D-14 1.00D-09 XBig12= 2.79D-08 8.47D-06. 66 vectors produced by pass 6 Test12= 6.78D-14 1.00D-09 XBig12= 5.00D-11 5.31D-07. 6 vectors produced by pass 7 Test12= 6.78D-14 1.00D-09 XBig12= 8.95D-14 3.71D-08. 2 vectors produced by pass 8 Test12= 6.78D-14 1.00D-09 XBig12= 1.58D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 821 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 355.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.140 15.809 380.885 -44.587 18.806 316.961 378.419 18.970 415.048 -53.691 20.732 343.078 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT172726.100S 2022-06-14T15:40:58.000 -89.10453 -24.72964 -24.72941 -24.72825 -19.19578 -19.18419 -19.17837 -19.15044 -19.14817 -14.43062 -14.37999 -14.35519 -14.34169 -14.33004 -14.32317 -10.45458 -10.31733 -10.30823 -10.29969 -10.29498 -10.29086 -10.25448 -10.25099 -10.23903 -10.22856 -10.22305 -10.21951 -10.20509 -10.19452 -8.16498 -6.12790 -6.12733 -6.12624 -1.33807 -1.24934 -1.24722 -1.15766 -1.13551 -1.11060 -1.10288 -1.09720 -1.04453 -0.98905 -0.97632 -0.96322 -0.92958 -0.87095 -0.86084 -0.81283 -0.80299 -0.75439 -0.75086 -0.73293 -0.72693 -0.71301 -0.68246 -0.66222 -0.65451 -0.64332 -0.63701 -0.61702 -0.61434 -0.59785 -0.58933 -0.58065 -0.55855 -0.54579 -0.53911 -0.53110 -0.52905 -0.52721 -0.52200 -0.50307 -0.49682 -0.49408 -0.49117 -0.48654 -0.48355 -0.48028 -0.47795 -0.46579 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1.72203 1.72531 1.74238 1.74623 1.74711 1.75719 1.77728 1.78069 1.78211 1.79416 1.79628 1.80432 1.82179 1.82817 1.84336 1.85396 1.86170 1.87047 1.88308 1.88561 1.89114 1.90092 1.92096 1.92586 1.93489 1.95889 1.95989 1.96947 1.97629 1.98402 1.99340 2.00000 2.00745 2.02767 2.03591 2.04629 2.05134 2.05602 2.06755 2.07389 2.08586 2.09409 2.10944 2.11476 2.11709 2.13575 2.14256 2.14325 2.16129 2.18193 2.19032 2.20411 2.21204 2.22806 2.23768 2.24214 2.25396 2.28153 2.33196 2.34956 2.36022 2.37732 2.38506 2.40495 2.42494 2.44673 2.45201 2.45559 2.45903 2.47248 2.48204 2.48866 2.49886 2.50191 2.50640 2.52127 2.53217 2.53782 2.54375 2.55012 2.56490 2.58340 2.59612 2.60164 2.61589 2.62667 2.64033 2.64576 2.65455 2.65708 2.67110 2.69213 2.70545 2.72834 2.73180 2.73623 2.73820 2.75241 2.75700 2.76537 2.78139 2.79051 2.80503 2.81153 2.81667 2.82647 2.83093 2.83394 2.84317 2.84890 2.85499 2.86229 2.87617 2.88201 2.88552 2.88836 2.89324 2.91301 2.91963 2.93172 2.95818 2.96026 2.96988 2.98410 2.99529 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23.91656 23.92111 23.93109 23.93808 23.94741 24.00063 24.10380 24.10538 35.48066 35.54577 35.62522 35.67324 35.69885 35.74497 49.89483 49.93515 49.94331 49.95319 49.96457 66.74927 66.76729 66.82623 189.33232 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 42 S F F F O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.710313 -0.049613 -0.141523 -0.076873 -0.119406 -0.129693 -0.225704 -0.187963 -0.228676 -0.283089 -0.390972 0.220684 -0.285707 0.025494 -0.282082 -0.489191 0.753711 -0.939571 -0.183408 0.289220 -0.620257 0.600143 -0.035203 0.013493 0.343427 -0.193226 -0.210885 -0.270869 -0.259519 0.349418 0.191069 0.189177 0.193840 0.186242 0.193195 0.194281 0.200284 0.194958 0.194942 0.184538 0.185884 0.189116 -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 29 S F F F O O O O O N N N N N N C C C C C C C C C C C C C C 0.710313 -0.049613 -0.141523 -0.076873 -0.119406 -0.129693 -0.225704 -0.187963 -0.228676 0.066330 -0.390972 0.220684 -0.285707 0.025494 -0.282082 -0.489191 0.753711 -0.939571 -0.183408 0.289220 -0.429188 0.600143 -0.035203 0.202670 0.537267 -0.193226 0.362834 0.319315 0.300019 -0.00000 -3.95997445e+00 8.13803781e-01 4.22454173e+00 3.67139702e+02 1.58089148e+01 3.80884774e+02 -4.45873557e+01 1.88058459e+01 3.16961123e+02 -7.4880 -2.9559 -0.0008 0.0003 0.0017 8.2458 15.7175 19.1099 24.3760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1620 18.7457 24.2797 48.7193 68.9660 69.8132 89.3740 102.3649 104.1381 113.0598 137.1418 152.0655 159.9289 172.8845 176.3257 194.7332 197.1699 201.3517 217.2701 220.0969 234.0437 246.4434 264.0744 281.0086 288.7562 305.8469 311.7445 334.4312 345.1369 374.9085 388.3017 398.3404 418.2883 428.5194 477.1471 502.2707 515.1239 530.5844 539.6749 548.2721 584.8525 587.6692 607.9198 640.4810 657.4543 658.2907 678.4510 699.5421 700.9306 706.1029 741.3769 774.5257 782.0942 786.9518 789.9411 801.6666 855.3901 858.3608 876.5753 890.1052 927.7811 990.8008 1007.9887 1019.3186 1040.6328 1051.4893 1083.8522 1087.8825 1089.2552 1101.4578 1158.1256 1165.6584 1168.8342 1173.3437 1180.0290 1180.6598 1189.2424 1206.9541 1218.6503 1224.6585 1237.2882 1262.0946 1284.8986 1299.8648 1314.6085 1315.7831 1331.3755 1384.5181 1392.2803 1393.5709 1444.1645 1462.0838 1473.8894 1474.5343 1474.9882 1476.2608 1477.8248 1478.7345 1482.7975 1494.7317 1502.7951 1513.1937 1549.2306 1561.3315 1585.1278 1620.1972 1636.0491 3052.6276 3053.9074 3059.7357 3134.8417 3136.7440 3144.8361 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AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.94,1.4673,.973;2.523,-2.0186,.8336;3.9325,-2.3798,-.7599;4.2546,-.709,.5673;.9064,2.7121,-1.3998;2.245,.4398,1.9585;2.7103,2.7114,.9744;-1.5147,-2.8339,1.1369;-5.6558,-1.1048,-.4256;.3396,1.9468,1.2369;-1.8747,-.6305,.7726;-.6261,-.2321,1.1604;-1.8975,1.56,.5162;1.1537,1.0259,-2.9468;-3.9099,.3453,-.0066;1.9538,.7355,-.6862;2.492,-.5134,-1.0259;1.3291,1.4861,-1.715;-.7215,1.0738,.9693;-2.6411,.4563,.3987;2.3206,-.9761,-2.3283;3.2938,-1.3995,-.0825;-2.3728,-1.9065,.7502;1.6288,-.187,-3.2356;-3.6746,-2.0513,.3364;-4.3929,-.8866,-.0308;.1545,3.4748,-2.3735;-1.9633,-4.2138,1.1446;-6.4666,.0272,-.8158;.1803,2.8702,.8407;2.7172,-1.9312,-2.6384;1.4617,-.5424,-4.2459;-4.1501,-3.0178,.2863;.7736,3.6959,-3.2428;-.113,4.3918,-1.8537;-.7413,2.9299,-2.6713;-1.1057,-4.7854,1.4887;-2.2447,-4.519,.1356;-2.8007,-4.3294,1.8343;-6.0243,.5379,-1.6719;-6.5819,.7206,.0181;-7.4295,-.3998,-1.0874; Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H13F3N6O5S)] 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 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.94,1.4673,.973;2.523,-2.0186,.8336;3.9325,-2.3798,-.7599;4.2546,-.709,.5673;.9064,2.7121,-1.3998;2.245,.4398,1.9585;2.7103,2.7114,.9744;-1.5147,-2.8339,1.1369;-5.6558,-1.1048,-.4256;.3396,1.9468,1.2369;-1.8747,-.6305,.7726;-.6261,-.2321,1.1604;-1.8975,1.56,.5162;1.1537,1.0259,-2.9468;-3.9099,.3453,-.0066;1.9538,.7355,-.6862;2.492,-.5134,-1.0259;1.3291,1.4861,-1.715;-.7215,1.0738,.9693;-2.6411,.4563,.3987;2.3206,-.9761,-2.3283;3.2938,-1.3995,-.0825;-2.3728,-1.9065,.7502;1.6288,-.187,-3.2356;-3.6746,-2.0513,.3364;-4.3929,-.8866,-.0308;.1545,3.4748,-2.3735;-1.9633,-4.2138,1.1446;-6.4666,.0272,-.8158;.1803,2.8702,.8407;2.7172,-1.9312,-2.6384;1.4617,-.5424,-4.2459;-4.1501,-3.0178,.2863;.7736,3.6959,-3.2428;-.113,4.3918,-1.8537;-.7413,2.9299,-2.6713;-1.1057,-4.7854,1.4887;-2.2447,-4.519,.1356;-2.8007,-4.3294,1.8343;-6.0243,.5379,-1.6719;-6.5819,.7206,.0181;-7.4295,-.3998,-1.0874; 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 pyroxsulam CONF47 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 42 32 19 19 19 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 753 A 724 A 724 1162 753 111 111 3283.1708077455 42 42 42 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 -0.0488324738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.537090 0.000000 4.666157 2.157867 0.000000 3.202899 2.187298 2.157890 0.000000 2.871898 5.475502 5.957638 5.175291 0.000000 1.456020 2.717864 4.264711 2.700732 4.270037 0.000000 1.463237 4.735773 5.515548 3.774890 2.981748 2.518857 0.000000 5.519255 4.130406 5.785898 6.174527 6.561629 5.052552 6.973309 0.000000 8.140442 8.325476 9.678463 9.967844 7.653783 8.395964 9.301274 4.751771 0.000000 1.691409 4.544756 5.967883 4.778014 2.803394 2.534262 2.504734 5.128710 6.929640 0.000000 4.358056 4.612039 6.255612 6.133266 4.860781 4.418614 5.677218 2.262155 3.994623 3.429428 0.000000 3.083457 3.635265 5.392638 4.939651 4.191859 3.054777 4.453077 2.749456 5.345536 2.384550 1.366813 0.000000 3.865677 5.696322 7.151139 6.557387 3.586157 4.527194 4.771521 4.453959 4.702361 2.381918 2.205509 2.289792 0.000000 4.022132 5.043309 4.909373 4.997361 2.301683 5.059269 4.543091 6.220499 7.567401 4.360494 5.074349 4.649631 4.646219 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7.061050 8.489600 8.669947 6.550382 7.055367 8.025603 3.665942 1.341045 5.659585 2.655583 4.004496 3.537157 6.551750 1.323417 6.583366 6.966464 6.419285 4.280428 2.248672 7.096311 7.703961 2.393904 6.857217 1.416784 0.000000 4.291481 6.787709 7.152099 6.554625 1.447473 5.687485 4.280577 7.410069 7.650287 3.924764 5.556034 5.180658 4.028376 2.706373 5.649359 3.686168 4.815157 2.401694 4.207920 4.961071 4.950249 6.234006 6.715941 4.040505 7.248655 6.722289 0.000000 6.894873 5.004224 6.461494 7.160887 7.916873 6.326793 8.356339 1.450962 5.076022 6.577568 3.603644 4.200222 5.808202 7.342243 5.089195 6.571951 6.184939 7.176733 5.434249 4.777615 6.394889 6.087908 2.376279 6.950120 2.873709 4.284246 8.716446 0.000000 8.714556 9.365841 10.674159 10.835060 7.868367 9.151984 9.727496 6.043139 1.446044 7.363539 4.903135 6.171230 4.999978 7.975445 2.700498 8.451080 8.977376 7.981826 6.106358 4.036508 8.972696 9.891340 4.790655 8.452049 3.666458 2.398227 7.625731 6.489136 0.000000 2.254279 5.421109 6.648496 5.430007 2.360556 3.379159 2.538430 5.957972 7.173844 1.017273 4.059860 3.221294 2.477801 4.323690 4.880857 3.167527 4.502979 3.125221 2.014160 3.739336 5.423801 5.364335 5.416987 5.297285 6.271773 5.982224 3.270724 7.407407 7.416744 0.000000 5.019582 3.478519 2.281835 3.759473 5.135518 5.193904 5.882712 5.742538 8.699796 5.975791 5.866249 5.338090 6.590538 3.359144 7.485108 3.391984 2.158953 3.802338 5.819811 6.605754 1.079648 2.673574 6.114856 2.140934 7.051120 7.644884 5.988549 6.436426 9.565527 6.449301 0.000000 5.612864 5.395102 4.651124 5.567289 4.358911 6.330338 6.276752 6.563877 8.097504 6.125020 6.027031 5.803704 6.195256 2.059571 6.900210 3.814004 3.380952 3.246195 5.880168 6.277168 2.145506 4.628778 6.444013 1.083904 7.046638 7.222310 4.620839 7.366601 8.657228 6.257883 2.467664 0.000000 7.594481 6.769658 8.174964 8.720546 7.825798 7.459803 8.964434 2.775293 2.536448 6.760742 3.333615 4.576301 5.107113 7.411780 3.384375 7.231196 7.218842 7.369653 5.381685 3.789335 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3.631446 5.965927 4.403253 7.466060 1.791112 1.788950 0.000000 6.974060 4.609923 6.018847 6.796897 8.282759 6.224983 8.427725 2.024686 6.157517 6.890153 4.285714 4.590175 6.468070 7.651717 6.035197 6.676126 6.125066 7.451391 5.894660 5.569648 6.388979 5.769575 3.230926 7.137358 3.924605 5.321212 9.205187 1.086578 7.563811 7.789787 6.308205 7.581581 3.720036 9.891912 9.817191 8.772871 0.000000 7.351790 5.428670 6.598209 7.546074 8.035961 6.933324 8.805340 2.091655 4.858785 7.049709 3.957732 4.695501 6.100786 7.196969 5.143451 6.775916 6.311175 7.229014 5.856182 4.998066 6.282117 6.360356 2.686885 6.718335 2.859162 4.223420 8.715151 1.091038 6.276786 7.808872 6.245982 6.982051 2.430437 9.381274 9.375733 8.100942 1.788644 0.000000 7.537719 5.889225 7.474418 8.030525 8.589803 6.944071 8.982324 2.092015 4.863816 7.043351 3.958091 4.687284 6.102257 8.196010 5.145111 7.389933 7.124280 7.966964 5.853680 4.998935 7.402629 7.028591 2.688607 7.904677 2.863085 4.226878 9.345826 1.091028 6.280258 7.855402 7.496869 8.335349 2.436666 10.146753 9.842960 8.788525 1.788979 1.797369 0.000000 8.443221 9.266576 10.415444 10.593560 7.268815 9.031632 9.381845 6.292382 2.094647 7.137513 4.955756 6.144535 4.781453 7.306631 2.698313 8.041109 8.605215 7.414353 5.948293 3.967353 8.506467 9.649158 5.017440 7.844754 4.032135 2.717335 6.877147 6.855859 1.090620 7.088719 9.134751 7.989466 4.471041 7.658368 7.058911 5.884731 7.906932 6.566970 6.809952 0.000000 8.607642 9.542942 10.989541 10.944172 7.877315 9.042024 9.551037 6.289816 2.094363 7.134114 4.954999 6.138750 4.784991 8.289995 2.698366 8.564689 9.216778 8.134719 5.947574 3.967934 9.361585 10.101212 5.015345 8.878435 4.029496 2.716072 7.660653 6.851882 1.090607 7.143214 10.028079 9.191095 4.467753 8.578400 7.669972 6.799050 7.903608 6.802836 6.564898 1.789032 0.000000 9.773336 10.264670 11.537876 11.804727 8.903357 10.177360 10.804888 6.771727 2.020146 8.441982 5.862449 7.167092 6.083996 8.897307 3.756469 9.460219 9.922381 8.981301 7.169276 5.086274 9.845653 10.816594 5.587182 9.312015 4.342101 3.251830 8.613064 7.029046 1.087817 8.504134 10.378174 9.436629 4.415347 9.418650 8.779412 7.637290 8.115431 6.733937 6.738203 1.787684 1.787684 0.000000 C14H13F3N6O5S 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 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1516,-.7717,-1.4816;2.153,2.5677,-.3155;3.5721,2.6906,1.3055;4.0909,1.5637,-.4602;1.4782,-2.8162,.4195;2.224,.5355,-2.1188;3.1169,-1.8052,-1.8572;-1.9748,2.7114,-.3401;-5.6731,-.0993,.6607;.6409,-1.4274,-1.8672;-1.9412,.4702,-.6454;-.6681,.4288,-1.141;-1.5841,-1.6679,-1.0516;1.5299,-1.6385,2.3965;-3.7371,-1.0329,-.1801;2.1389,-.5653,.32;2.4803,.6046,1.0126;1.7082,-1.681,1.0826;-.5336,-.8716,-1.3463;-2.4931,-.7956,-.6072;2.3095,.6296,2.3946;3.0676,1.8541,.3708;-2.6428,1.5756,-.2418;1.8122,-.4989,3.0302;-3.9244,1.3617,.2035;-4.4164,.0331,.2118;.9212,-3.9497,1.1267;-2.6466,3.932,.0652;-6.2602,-1.4202,.7013;.6607,-2.4391,-1.7626;2.5587,1.5069,2.9724;1.6467,-.4889,4.1013;-4.5506,2.1721,.5413;1.6174,-4.3021,1.8874;.7806,-4.7073,.3593;-.0342,-3.682,1.578;-1.9174,4.7208,-.0982;-2.9163,3.8751,1.1209;-3.5299,4.0944,-.5542;-5.6904,-2.0722,1.3644;-6.3063,-1.8491,-.3004;-7.2635,-1.2675,1.0929; 0.2343522 0.1150504 0.0986629 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= 724 RedAO= T EigKep= 1.72D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 6.91D-07 NBFU= 722 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= 743 743 743 743 743 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1944.10328838492 -1944.10328838 1 1.938034855516e+03 -1.113953767839e+04 3.974267257278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245572801 LenY= 4245005039 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. PT1336S 2022-06-14T15:41:58.000 -89.10453 -24.72964 -24.72941 -24.72825 -19.19578 -19.18419 -19.17837 -19.15044 -19.14817 -14.43062 -14.37999 -14.35519 -14.34169 -14.33004 -14.32317 -10.45458 -10.31733 -10.30823 -10.29969 -10.29498 -10.29086 -10.25448 -10.25099 -10.23903 -10.22856 -10.22305 -10.21951 -10.20509 -10.19452 -8.16498 -6.12790 -6.12733 -6.12624 -1.33807 -1.24934 -1.24722 -1.15766 -1.13551 -1.11060 -1.10288 -1.09720 -1.04453 -0.98905 -0.97632 -0.96322 -0.92958 -0.87095 -0.86084 -0.81283 -0.80299 -0.75439 -0.75086 -0.73293 -0.72693 -0.71301 -0.68246 -0.66222 -0.65451 -0.64332 -0.63701 -0.61702 -0.61434 -0.59785 -0.58933 -0.58065 -0.55855 -0.54579 -0.53911 -0.53110 -0.52905 -0.52721 -0.52200 -0.50307 -0.49682 -0.49408 -0.49117 -0.48654 -0.48355 -0.48028 -0.47795 -0.46579 -0.45742 -0.44957 -0.44605 -0.44257 -0.43414 -0.43250 -0.43163 -0.42757 -0.41630 -0.41233 -0.39572 -0.39209 -0.38058 -0.37595 -0.37307 -0.36826 -0.36503 -0.35915 -0.35632 -0.35290 -0.34446 -0.33764 -0.32532 -0.31674 -0.30618 -0.30361 -0.30030 -0.27017 -0.25888 -0.25352 -0.08621 -0.04572 -0.04100 -0.02798 -0.00304 0.00713 0.01052 0.01431 0.01715 0.02381 0.02614 0.02644 0.03159 0.03580 0.03988 0.04180 0.04445 0.04750 0.05177 0.05640 0.05891 0.05945 0.06142 0.06570 0.06902 0.07092 0.07158 0.07306 0.07978 0.08502 0.08712 0.09341 0.09570 0.09817 0.09858 0.10255 0.10329 0.10805 0.11276 0.11306 0.11599 0.11771 0.12325 0.12439 0.12940 0.13399 0.13567 0.13942 0.14227 0.14714 0.14783 0.15027 0.15115 0.15253 0.15423 0.15977 0.16030 0.16359 0.16566 0.16822 0.17309 0.17841 0.18002 0.18492 0.18741 0.18865 0.19123 0.19466 0.19781 0.20218 0.20323 0.20492 0.20794 0.21166 0.21328 0.21698 0.21921 0.21997 0.22073 0.22571 0.22698 0.23056 0.23241 0.23492 0.23672 0.23883 0.24219 0.24473 0.24693 0.24909 0.25533 0.25624 0.25812 0.25926 0.26535 0.26877 0.27051 0.27259 0.27462 0.27826 0.28132 0.28295 0.28715 0.28813 0.29205 0.29486 0.29662 0.29958 0.30340 0.30668 0.30959 0.31320 0.31612 0.31787 0.32106 0.32536 0.33000 0.33255 0.33487 0.33702 0.34317 0.34389 0.34823 0.35139 0.35253 0.35673 0.35785 0.36049 0.36578 0.36918 0.37356 0.38111 0.38344 0.39022 0.39276 0.39320 0.39562 0.39836 0.40296 0.40617 0.40864 0.41240 0.41710 0.41812 0.42014 0.42584 0.43057 0.43682 0.44254 0.44536 0.44666 0.45246 0.45705 0.46573 0.47002 0.47531 0.48465 0.48650 0.49187 0.49487 0.50611 0.51215 0.51895 0.52221 0.52470 0.53108 0.53691 0.54140 0.54545 0.55020 0.55390 0.56097 0.56421 0.57475 0.57804 0.58113 0.58522 0.59458 0.60015 0.60161 0.61176 0.61564 0.61882 0.62413 0.63038 0.63414 0.64531 0.64915 0.65428 0.65972 0.66625 0.67257 0.67786 0.68134 0.68545 0.68762 0.69317 0.70562 0.70966 0.71433 0.71841 0.72028 0.73714 0.74310 0.74436 0.75342 0.75578 0.76777 0.77237 0.77595 0.78050 0.79118 0.79522 0.80517 0.81000 0.82384 0.83322 0.84236 0.85539 0.85862 0.86461 0.87354 0.88430 0.89132 0.89540 0.90149 0.91124 0.91700 0.92575 0.93240 0.93833 0.94035 0.94294 0.95463 0.95827 0.97096 0.97333 0.98075 0.98450 0.98847 0.99225 0.99865 1.00649 1.01057 1.01192 1.01828 1.02557 1.03546 1.03874 1.04549 1.04881 1.05406 1.06622 1.06790 1.07028 1.07771 1.08056 1.08626 1.10296 1.10636 1.11384 1.12401 1.13164 1.13570 1.13832 1.14044 1.15615 1.16349 1.18230 1.18884 1.19202 1.20130 1.20650 1.21031 1.22738 1.23441 1.23892 1.24507 1.24834 1.25439 1.26075 1.26940 1.27147 1.29397 1.29506 1.29787 1.30843 1.32548 1.34393 1.34699 1.35895 1.36638 1.38007 1.38777 1.39500 1.39807 1.41671 1.42158 1.42535 1.43485 1.43880 1.44029 1.44858 1.45516 1.45874 1.46677 1.47208 1.48233 1.49527 1.49710 1.50286 1.51329 1.51639 1.52062 1.52629 1.54234 1.54885 1.55410 1.55581 1.56095 1.57046 1.57628 1.58787 1.59118 1.59749 1.60115 1.61070 1.62638 1.63188 1.64441 1.64877 1.65950 1.66788 1.66940 1.67544 1.68645 1.69279 1.70614 1.71004 1.71364 1.72203 1.72531 1.74238 1.74623 1.74711 1.75719 1.77728 1.78069 1.78211 1.79416 1.79628 1.80432 1.82179 1.82817 1.84336 1.85396 1.86170 1.87047 1.88308 1.88561 1.89114 1.90092 1.92096 1.92586 1.93489 1.95889 1.95989 1.96947 1.97629 1.98402 1.99340 2.00000 2.00745 2.02767 2.03591 2.04629 2.05134 2.05602 2.06755 2.07389 2.08586 2.09409 2.10944 2.11476 2.11709 2.13575 2.14256 2.14325 2.16129 2.18193 2.19032 2.20411 2.21204 2.22806 2.23768 2.24214 2.25396 2.28153 2.33196 2.34956 2.36022 2.37732 2.38506 2.40495 2.42494 2.44673 2.45201 2.45559 2.45903 2.47248 2.48204 2.48866 2.49886 2.50191 2.50640 2.52127 2.53217 2.53782 2.54375 2.55012 2.56490 2.58340 2.59612 2.60164 2.61589 2.62667 2.64033 2.64576 2.65455 2.65708 2.67110 2.69213 2.70545 2.72834 2.73180 2.73623 2.73820 2.75241 2.75700 2.76537 2.78139 2.79051 2.80503 2.81153 2.81667 2.82647 2.83093 2.83394 2.84317 2.84890 2.85499 2.86229 2.87617 2.88201 2.88552 2.88836 2.89324 2.91301 2.91963 2.93172 2.95818 2.96026 2.96988 2.98410 2.99529 3.00167 3.00652 3.01190 3.01965 3.03583 3.03700 3.04206 3.07271 3.08415 3.10116 3.10702 3.11630 3.12496 3.14880 3.15660 3.17517 3.21922 3.22446 3.23721 3.23916 3.25710 3.28141 3.33279 3.35394 3.36826 3.37710 3.42013 3.44712 3.48213 3.50217 3.51103 3.53453 3.56717 3.59879 3.62539 3.63878 3.67362 3.68162 3.70067 3.73381 3.73869 3.74237 3.76008 3.76398 3.78229 3.78272 3.78514 3.78665 3.79221 3.79380 3.82961 3.83384 3.87056 3.89020 3.90293 3.90921 3.93699 3.93909 3.94617 3.95513 3.96898 3.99779 4.01730 4.04179 4.07302 4.09246 4.10273 4.11289 4.13307 4.14923 4.16578 4.20134 4.21548 4.26605 4.33642 4.40240 4.47247 4.47599 4.49137 4.65750 4.68782 4.71109 4.91105 4.93063 4.93448 4.99635 5.00537 5.05655 5.07865 5.08827 5.10598 5.13088 5.15813 5.20135 5.21659 5.28478 5.32041 5.38627 5.41055 5.43696 5.45868 5.79476 5.79803 5.81756 6.33077 6.36486 6.37741 6.38573 6.39282 6.46164 6.48566 6.73318 6.75092 8.21731 17.37970 17.45185 17.54427 23.50052 23.66510 23.71775 23.86839 23.89464 23.90705 23.91656 23.92111 23.93109 23.93808 23.94741 24.00063 24.10380 24.10538 35.48066 35.54577 35.62522 35.67324 35.69885 35.74497 49.89483 49.93515 49.94331 49.95319 49.96457 66.74927 66.76729 66.82623 189.33232 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 42 S F F F O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.710312 -0.049613 -0.141523 -0.076873 -0.119406 -0.129693 -0.225704 -0.187963 -0.228675 -0.283088 -0.390972 0.220684 -0.285707 0.025494 -0.282082 -0.489192 0.753711 -0.939571 -0.183409 0.289220 -0.620257 0.600143 -0.035203 0.013493 0.343427 -0.193226 -0.210884 -0.270869 -0.259520 0.349418 0.191069 0.189177 0.193840 0.186242 0.193195 0.194281 0.200284 0.194958 0.194942 0.184538 0.185884 0.189116 -0.00000 -10.0653 2.0685 10.7377 14.8623 -161.7266 -148.6897 -173.1991 -15.4974 16.0621 0.3134 -0.5215 12.5154 -11.9940 -15.4974 16.0621 0.3134 -214.2241 62.1706 67.3523 -69.1696 36.9722 78.5448 4.8743 20.3157 30.6003 3.8478 -7978.0807 -2917.9847 -1817.1596 310.7557 -13.6144 -258.7279 -50.8681 117.0836 43.6070 -1907.5918 -1826.3636 -924.8106 -100.4624 -14.4467 63.1324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-305 APULGAR 2022-06-14T00:00:00.000 0 Wavefunction pyroxsulam CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1944.1032884 RMSD=6.917e-09 Dipole=-3.7782389,-2.6804732,-3.5679722 Quadrupole=-4.2140655,9.9814277,-5.7673623,5.189149,-13.9979589,-7.7682371 PG=C01 [X(C14H13F3N6O5S1)] 0 1.9399573862 1.4672958985 0.9729877935 0 2.523021751 -2.0186203656 0.8335969973 0 3.9325024406 -2.3797511279 -0.759932984 0 4.2545908466 -0.7090368623 0.5672674356 0 0.9064419525 2.7121041621 -1.3997944623 0 2.245002481 0.4398413877 1.9585220504 0 2.7102695353 2.7113532017 0.9744476727 0 -1.5147494517 -2.8339043991 1.1368562694 0 -5.6557856354 -1.1047626932 -0.4255822874 0 0.3395520588 1.9468099653 1.2368663353 0 -1.8747326799 -0.6304760879 0.7726265915 0 -0.6260769649 -0.2321325264 1.1603889455 0 -1.897513938 1.5599527365 0.5161645629 0 1.1537389757 1.0258538691 -2.9467746034 0 -3.9098703529 0.3453188212 -0.0066429539 0 1.9537624256 0.7355341761 -0.686198427 0 2.4920335844 -0.5134001195 -1.0259058119 0 1.3290938342 1.4861146614 -1.7149888124 0 -0.7215134776 1.0737865374 0.9692786742 0 -2.641112772 0.4563222075 0.3987201954 0 2.3206148254 -0.9761449359 -2.3282842597 0 3.2938088482 -1.3995068907 -0.0824678714 0 -2.3728385089 -1.9065290625 0.7501691115 0 1.6288195988 -0.1870010772 -3.235635256 0 -3.6745663077 -2.0512583554 0.3363689087 0 -4.3928832764 -0.8865692635 -0.0307762998 0 0.1545467697 3.4748177954 -2.373498445 0 -1.9632713287 -4.2137812689 1.1445580686 0 -6.4665853016 0.0272210854 -0.8157872308 0 0.1803429245 2.8701652367 0.8407458734 0 2.7171969675 -1.9312316634 -2.6383987898 0 1.4616863754 -0.5423507102 -4.2459029637 0 -4.150090501 -3.017784057 0.2863158802 0 0.7735678574 3.6958760913 -3.2427681486 0 -0.1129972652 4.391776266 -1.8537291787 0 -0.7412681355 2.9298615643 -2.6713007543 0 -1.1056609483 -4.7853621785 1.4887244935 0 -2.244696662 -4.5190460864 0.135609099 0 -2.8006948447 -4.3293951713 1.8342655003 0 -6.0242517304 0.5379148336 -1.6719325695 0 -6.5819037945 0.720554667 0.0181274039 0 -7.4295073275 -0.3998266077 -1.087371044 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H13F3N6O5S)] 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 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.94,1.4673,.973;2.523,-2.0186,.8336;3.9325,-2.3798,-.7599;4.2546,-.709,.5673;.9064,2.7121,-1.3998;2.245,.4398,1.9585;2.7103,2.7114,.9744;-1.5147,-2.8339,1.1369;-5.6558,-1.1048,-.4256;.3396,1.9468,1.2369;-1.8747,-.6305,.7726;-.6261,-.2321,1.1604;-1.8975,1.56,.5162;1.1537,1.0259,-2.9468;-3.9099,.3453,-.0066;1.9538,.7355,-.6862;2.492,-.5134,-1.0259;1.3291,1.4861,-1.715;-.7215,1.0738,.9693;-2.6411,.4563,.3987;2.3206,-.9761,-2.3283;3.2938,-1.3995,-.0825;-2.3728,-1.9065,.7502;1.6288,-.187,-3.2356;-3.6746,-2.0513,.3364;-4.3929,-.8866,-.0308;.1545,3.4748,-2.3735;-1.9633,-4.2138,1.1446;-6.4666,.0272,-.8158;.1803,2.8702,.8407;2.7172,-1.9312,-2.6384;1.4617,-.5424,-4.2459;-4.1501,-3.0178,.2863;.7736,3.6959,-3.2428;-.113,4.3918,-1.8537;-.7413,2.9299,-2.6713;-1.1057,-4.7854,1.4887;-2.2447,-4.519,.1356;-2.8007,-4.3294,1.8343;-6.0243,.5379,-1.6719;-6.5819,.7206,.0181;-7.4295,-.3998,-1.0874; 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 pyroxsulam CONF47 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 42 32 19 19 19 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 753 A 724 A 724 1162 753 111 111 3283.1708077455 42 42 42 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 -0.0488324738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.537090 0.000000 4.666157 2.157867 0.000000 3.202899 2.187298 2.157890 0.000000 2.871898 5.475502 5.957638 5.175291 0.000000 1.456020 2.717864 4.264711 2.700732 4.270037 0.000000 1.463237 4.735773 5.515548 3.774890 2.981748 2.518857 0.000000 5.519255 4.130406 5.785898 6.174527 6.561629 5.052552 6.973309 0.000000 8.140442 8.325476 9.678463 9.967844 7.653783 8.395964 9.301274 4.751771 0.000000 1.691409 4.544756 5.967883 4.778014 2.803394 2.534262 2.504734 5.128710 6.929640 0.000000 4.358056 4.612039 6.255612 6.133266 4.860781 4.418614 5.677218 2.262155 3.994623 3.429428 0.000000 3.083457 3.635265 5.392638 4.939651 4.191859 3.054777 4.453077 2.749456 5.345536 2.384550 1.366813 0.000000 3.865677 5.696322 7.151139 6.557387 3.586157 4.527194 4.771521 4.453959 4.702361 2.381918 2.205509 2.289792 0.000000 4.022132 5.043309 4.909373 4.997361 2.301683 5.059269 4.543091 6.220499 7.567401 4.360494 5.074349 4.649631 4.646219 0.000000 6.036472 6.904804 8.336442 8.252240 5.544313 6.461677 7.098374 4.141456 2.307914 4.708363 2.387723 3.532522 2.407954 5.894713 0.000000 1.813440 3.196749 3.691321 2.991951 2.347963 2.677088 2.689593 5.300471 7.833252 2.787659 4.318742 3.316901 4.117969 2.415477 5.915763 0.000000 2.867668 2.392572 2.372543 2.383922 3.613554 3.142690 3.801062 5.110439 8.191279 3.975670 4.724095 3.818587 5.093614 2.801798 6.539164 1.401775 0.000000 2.756579 4.494877 4.757603 4.311139 1.334553 3.927882 3.262196 5.906186 7.560672 3.147202 4.575226 3.878513 3.923582 1.326607 5.627309 1.418447 2.413571 0.000000 2.690407 4.484239 6.047889 5.301102 3.308600 3.190722 3.802471 3.990909 5.571244 1.399869 2.067147 1.323275 1.350795 4.342159 3.413020 3.164193 4.102049 3.402984 0.000000 4.726315 5.743061 7.252462 6.995513 4.572565 5.129072 5.835574 3.555155 3.493524 3.436336 1.381403 2.261521 1.335939 5.090933 1.336558 4.729470 5.414713 4.614193 2.095629 0.000000 4.124767 3.335448 2.651041 3.492253 4.057728 4.515246 4.965633 5.492585 8.201206 5.017826 5.228391 4.626812 5.684654 2.398360 6.779029 2.400182 1.392734 2.724329 4.932614 5.840142 0.000000 3.341476 1.347809 1.351949 1.349817 4.933580 2.940890 4.284479 5.163960 8.961018 4.654687 5.294943 4.274688 6.005547 4.320478 7.412365 2.592029 1.522532 3.853835 4.831787 6.236901 2.483955 0.000000 5.480196 4.897854 6.500898 6.737229 6.058696 5.318837 6.871181 1.321313 3.578123 4.737316 1.370009 2.454192 3.506735 5.890926 2.829496 5.269073 5.363043 5.593866 3.414259 2.403862 5.689551 5.749891 0.000000 4.532771 4.551162 4.030411 4.650727 3.506701 5.268006 5.224442 6.000567 7.861562 5.120413 5.342070 4.940812 5.437176 1.334226 6.433261 2.730620 2.394698 2.280684 4.979453 5.643999 1.387305 3.766275 5.903955 0.000000 6.656454 6.217588 7.692677 8.045272 6.832973 6.624066 7.990979 2.432719 2.324146 5.736601 2.334169 3.644381 4.028782 6.600014 2.432408 6.363171 6.499827 6.462019 4.345918 2.712909 6.648191 7.011309 1.373562 6.660373 0.000000 6.830307 7.061050 8.489600 8.669947 6.550382 7.055367 8.025603 3.665942 1.341045 5.659585 2.655583 4.004496 3.537157 6.551750 1.323417 6.583366 6.966464 6.419285 4.280428 2.248672 7.096311 7.703961 2.393904 6.857217 1.416784 0.000000 4.291481 6.787709 7.152099 6.554625 1.447473 5.687485 4.280577 7.410069 7.650287 3.924764 5.556034 5.180658 4.028376 2.706373 5.649359 3.686168 4.815157 2.401694 4.207920 4.961071 4.950249 6.234006 6.715941 4.040505 7.248655 6.722289 0.000000 6.894873 5.004224 6.461494 7.160887 7.916873 6.326793 8.356339 1.450962 5.076022 6.577568 3.603644 4.200222 5.808202 7.342243 5.089195 6.571951 6.184939 7.176733 5.434249 4.777615 6.394889 6.087908 2.376279 6.950120 2.873709 4.284246 8.716446 0.000000 8.714556 9.365841 10.674159 10.835060 7.868367 9.151984 9.727496 6.043139 1.446044 7.363539 4.903135 6.171230 4.999978 7.975445 2.700498 8.451080 8.977376 7.981826 6.106358 4.036508 8.972696 9.891340 4.790655 8.452049 3.666458 2.398227 7.625731 6.489136 0.000000 2.254279 5.421109 6.648496 5.430007 2.360556 3.379159 2.538430 5.957972 7.173844 1.017273 4.059860 3.221294 2.477801 4.323690 4.880857 3.167527 4.502979 3.125221 2.014160 3.739336 5.423801 5.364335 5.416987 5.297285 6.271773 5.982224 3.270724 7.407407 7.416744 0.000000 5.019582 3.478519 2.281835 3.759473 5.135518 5.193904 5.882712 5.742538 8.699796 5.975791 5.866249 5.338090 6.590538 3.359144 7.485108 3.391984 2.158953 3.802338 5.819811 6.605754 1.079648 2.673574 6.114856 2.140934 7.051120 7.644884 5.988549 6.436426 9.565527 6.449301 0.000000 5.612864 5.395102 4.651124 5.567289 4.358911 6.330338 6.276752 6.563877 8.097504 6.125020 6.027031 5.803704 6.195256 2.059571 6.900210 3.814004 3.380952 3.246195 5.880168 6.277168 2.145506 4.628778 6.444013 1.083904 7.046638 7.222310 4.620839 7.366601 8.657228 6.257883 2.467664 0.000000 7.594481 6.769658 8.174964 8.720546 7.825798 7.459803 8.964434 2.775293 2.536448 6.760742 3.333615 4.576301 5.107113 7.411780 3.384375 7.231196 7.218842 7.369653 5.381685 3.789335 7.271482 7.626694 2.146782 7.335753 1.078332 2.168311 8.231549 2.636127 3.981562 7.329938 7.542824 7.626324 0.000000 4.909138 7.234142 7.283995 6.785068 2.093326 6.310333 4.743944 8.188745 8.504073 4.828533 6.469483 6.064326 5.081970 2.713146 6.605553 4.085650 5.058222 2.743313 5.181888 5.951066 5.005738 6.504002 7.565075 3.975958 8.100967 7.616293 1.089809 9.449952 8.471664 4.208183 5.983920 4.409348 9.042681 0.000000 4.556044 7.433943 7.963419 7.138301 2.016584 5.975886 4.335117 7.944745 7.935619 3.966666 5.935021 5.543347 4.101234 3.758830 5.848230 4.359212 5.615357 3.246805 4.398718 5.191598 5.912888 6.948572 7.180238 5.090068 7.680755 7.035731 1.087452 9.298863 7.777837 3.108302 6.971810 5.705062 8.705142 1.788772 0.000000 4.754883 6.886753 7.327308 6.977715 2.092629 6.045930 5.025171 6.951355 6.743436 4.172329 5.081474 4.969238 3.656978 2.700404 4.880605 4.002361 5.001761 2.699136 4.086468 4.376395 4.974904 6.459670 6.144848 3.956087 6.516277 5.905236 1.090022 8.190586 6.681879 3.631446 5.965927 4.403253 7.466060 1.791112 1.788950 0.000000 6.974060 4.609923 6.018847 6.796897 8.282759 6.224983 8.427725 2.024686 6.157517 6.890153 4.285714 4.590175 6.468070 7.651717 6.035197 6.676126 6.125066 7.451391 5.894660 5.569648 6.388979 5.769575 3.230926 7.137358 3.924605 5.321212 9.205187 1.086578 7.563811 7.789787 6.308205 7.581581 3.720036 9.891912 9.817191 8.772871 0.000000 7.351790 5.428670 6.598209 7.546074 8.035961 6.933324 8.805340 2.091655 4.858785 7.049709 3.957732 4.695501 6.100786 7.196969 5.143451 6.775916 6.311175 7.229014 5.856182 4.998066 6.282117 6.360356 2.686885 6.718335 2.859162 4.223420 8.715151 1.091038 6.276786 7.808872 6.245982 6.982051 2.430437 9.381274 9.375733 8.100942 1.788644 0.000000 7.537719 5.889225 7.474418 8.030525 8.589803 6.944071 8.982324 2.092015 4.863816 7.043351 3.958091 4.687284 6.102257 8.196010 5.145111 7.389933 7.124280 7.966964 5.853680 4.998935 7.402629 7.028591 2.688607 7.904677 2.863085 4.226878 9.345826 1.091028 6.280258 7.855402 7.496869 8.335349 2.436666 10.146753 9.842960 8.788525 1.788979 1.797369 0.000000 8.443221 9.266576 10.415444 10.593560 7.268815 9.031632 9.381845 6.292382 2.094647 7.137513 4.955756 6.144535 4.781453 7.306631 2.698313 8.041109 8.605215 7.414353 5.948293 3.967353 8.506467 9.649158 5.017440 7.844754 4.032135 2.717335 6.877147 6.855859 1.090620 7.088719 9.134751 7.989466 4.471041 7.658368 7.058911 5.884731 7.906932 6.566970 6.809952 0.000000 8.607642 9.542942 10.989541 10.944172 7.877315 9.042024 9.551037 6.289816 2.094363 7.134114 4.954999 6.138750 4.784991 8.289995 2.698366 8.564689 9.216778 8.134719 5.947574 3.967934 9.361585 10.101212 5.015345 8.878435 4.029496 2.716072 7.660653 6.851882 1.090607 7.143214 10.028079 9.191095 4.467753 8.578400 7.669972 6.799050 7.903608 6.802836 6.564898 1.789032 0.000000 9.773336 10.264670 11.537876 11.804727 8.903357 10.177360 10.804888 6.771727 2.020146 8.441982 5.862449 7.167092 6.083996 8.897307 3.756469 9.460219 9.922381 8.981301 7.169276 5.086274 9.845653 10.816594 5.587182 9.312015 4.342101 3.251830 8.613064 7.029046 1.087817 8.504134 10.378174 9.436629 4.415347 9.418650 8.779412 7.637290 8.115431 6.733937 6.738203 1.787684 1.787684 0.000000 C14H13F3N6O5S 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 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1516,-.7717,-1.4816;2.153,2.5677,-.3155;3.5721,2.6906,1.3055;4.0909,1.5637,-.4602;1.4782,-2.8162,.4195;2.224,.5355,-2.1188;3.1169,-1.8052,-1.8572;-1.9748,2.7114,-.3401;-5.6731,-.0993,.6607;.6409,-1.4274,-1.8672;-1.9412,.4702,-.6454;-.6681,.4288,-1.141;-1.5841,-1.6679,-1.0516;1.5299,-1.6385,2.3965;-3.7371,-1.0329,-.1801;2.1389,-.5653,.32;2.4803,.6046,1.0126;1.7082,-1.681,1.0826;-.5336,-.8716,-1.3463;-2.4931,-.7956,-.6072;2.3095,.6296,2.3946;3.0676,1.8541,.3708;-2.6428,1.5756,-.2418;1.8122,-.4989,3.0302;-3.9244,1.3617,.2035;-4.4164,.0331,.2118;.9212,-3.9497,1.1267;-2.6466,3.932,.0652;-6.2602,-1.4202,.7013;.6607,-2.4391,-1.7626;2.5587,1.5069,2.9724;1.6467,-.4889,4.1013;-4.5506,2.1721,.5413;1.6174,-4.3021,1.8874;.7806,-4.7073,.3593;-.0342,-3.682,1.578;-1.9174,4.7208,-.0982;-2.9163,3.8751,1.1209;-3.5299,4.0944,-.5542;-5.6904,-2.0722,1.3644;-6.3063,-1.8491,-.3004;-7.2635,-1.2675,1.0929; 0.2343522 0.1150504 0.0986629 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= 724 RedAO= T EigKep= 1.72D-06 NBF= 724 NBsUse= 722 1.00D-06 EigRej= 6.91D-07 NBFU= 722 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= 743 743 743 743 743 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1944.10328838491 -1944.10328838 1 1.938034855516e+03 -1.113953767839e+04 3.974267257278e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245572801 LenY= 4245005039 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 3.9322 315.30 0.0006 0.000 111 112 0.70171 -1943.95878209 2 Singlet-A 4.1697 297.35 0.0265 0.000 110 112 0.70126 3 Singlet-A 4.3902 282.41 0.1135 0.000 109 112 0.68493 4 Singlet-A 4.6424 267.07 0.0060 0.000 106 112 0.12578 107 112 -0.30153 108 112 0.61940 5 Singlet-A 4.9424 250.86 0.0902 0.000 110 114 0.21980 110 115 -0.21421 111 113 0.54972 111 114 -0.27809 111 115 -0.11937 6 Singlet-A 5.1138 242.45 0.0112 0.000 110 113 -0.12745 110 115 0.15988 111 113 0.38259 111 114 0.54030 7 Singlet-A 5.1934 238.73 0.0245 0.000 110 113 0.48448 110 114 -0.35394 111 113 0.16078 111 115 0.30115 8 Singlet-A 5.2903 234.36 0.1293 0.000 107 112 0.40614 108 112 0.20504 110 113 0.33215 110 114 0.34882 111 114 0.18210 9 Singlet-A 5.3394 232.20 0.0337 0.000 106 112 0.11659 107 112 0.47314 108 112 0.20940 110 113 -0.30951 110 114 -0.28396 111 114 -0.12566 10 Singlet-A 5.3868 230.16 0.0022 0.000 105 112 0.15511 106 112 0.65462 108 112 -0.12555 PT62780.300S 2022-06-14T16:25:41.000 -89.10453 -24.72964 -24.72941 -24.72825 -19.19578 -19.18419 -19.17837 -19.15044 -19.14817 -14.43062 -14.37999 -14.35519 -14.34169 -14.33004 -14.32317 -10.45458 -10.31733 -10.30823 -10.29969 -10.29498 -10.29086 -10.25448 -10.25099 -10.23903 -10.22856 -10.22305 -10.21951 -10.20509 -10.19452 -8.16498 -6.12790 -6.12733 -6.12624 -1.33807 -1.24934 -1.24722 -1.15766 -1.13551 -1.11060 -1.10288 -1.09720 -1.04453 -0.98905 -0.97632 -0.96322 -0.92958 -0.87095 -0.86084 -0.81283 -0.80299 -0.75439 -0.75086 -0.73293 -0.72693 -0.71301 -0.68246 -0.66222 -0.65451 -0.64332 -0.63701 -0.61702 -0.61434 -0.59785 -0.58933 -0.58065 -0.55855 -0.54579 -0.53911 -0.53110 -0.52905 -0.52721 -0.52200 -0.50307 -0.49682 -0.49408 -0.49117 -0.48654 -0.48355 -0.48028 -0.47795 -0.46579 -0.45742 -0.44957 -0.44605 -0.44257 -0.43414 -0.43250 -0.43163 -0.42757 -0.41630 -0.41233 -0.39572 -0.39209 -0.38058 -0.37595 -0.37307 -0.36826 -0.36503 -0.35915 -0.35632 -0.35290 -0.34446 -0.33764 -0.32532 -0.31674 -0.30618 -0.30361 -0.30030 -0.27017 -0.25888 -0.25352 -0.08621 -0.04572 -0.04100 -0.02798 -0.00304 0.00713 0.01052 0.01431 0.01715 0.02381 0.02614 0.02644 0.03159 0.03580 0.03988 0.04180 0.04445 0.04750 0.05177 0.05640 0.05891 0.05945 0.06142 0.06570 0.06902 0.07092 0.07158 0.07306 0.07978 0.08502 0.08712 0.09341 0.09570 0.09817 0.09858 0.10255 0.10329 0.10805 0.11276 0.11306 0.11599 0.11771 0.12325 0.12439 0.12940 0.13399 0.13567 0.13942 0.14227 0.14714 0.14783 0.15027 0.15115 0.15253 0.15423 0.15977 0.16030 0.16359 0.16566 0.16822 0.17309 0.17841 0.18002 0.18492 0.18741 0.18865 0.19123 0.19466 0.19781 0.20218 0.20323 0.20492 0.20794 0.21166 0.21328 0.21698 0.21921 0.21997 0.22073 0.22571 0.22698 0.23056 0.23241 0.23492 0.23672 0.23883 0.24219 0.24473 0.24693 0.24909 0.25533 0.25624 0.25812 0.25926 0.26535 0.26877 0.27051 0.27259 0.27462 0.27826 0.28132 0.28295 0.28715 0.28813 0.29205 0.29486 0.29662 0.29958 0.30340 0.30668 0.30959 0.31320 0.31612 0.31787 0.32106 0.32536 0.33000 0.33255 0.33487 0.33702 0.34317 0.34389 0.34823 0.35139 0.35253 0.35673 0.35785 0.36049 0.36578 0.36918 0.37356 0.38111 0.38344 0.39022 0.39276 0.39320 0.39562 0.39836 0.40296 0.40617 0.40864 0.41240 0.41710 0.41812 0.42014 0.42584 0.43057 0.43682 0.44254 0.44536 0.44666 0.45246 0.45705 0.46573 0.47002 0.47531 0.48465 0.48650 0.49187 0.49487 0.50611 0.51215 0.51895 0.52221 0.52470 0.53108 0.53691 0.54140 0.54545 0.55020 0.55390 0.56097 0.56421 0.57475 0.57804 0.58113 0.58522 0.59458 0.60015 0.60161 0.61176 0.61564 0.61882 0.62413 0.63038 0.63414 0.64531 0.64915 0.65428 0.65972 0.66625 0.67257 0.67786 0.68134 0.68545 0.68762 0.69317 0.70562 0.70966 0.71433 0.71841 0.72028 0.73714 0.74310 0.74436 0.75342 0.75578 0.76777 0.77237 0.77595 0.78050 0.79118 0.79522 0.80517 0.81000 0.82384 0.83322 0.84236 0.85539 0.85862 0.86461 0.87354 0.88430 0.89132 0.89540 0.90149 0.91124 0.91700 0.92575 0.93240 0.93833 0.94035 0.94294 0.95463 0.95827 0.97096 0.97333 0.98075 0.98450 0.98847 0.99225 0.99865 1.00649 1.01057 1.01192 1.01828 1.02557 1.03546 1.03874 1.04549 1.04881 1.05406 1.06622 1.06790 1.07028 1.07771 1.08056 1.08626 1.10296 1.10636 1.11384 1.12401 1.13164 1.13570 1.13832 1.14044 1.15615 1.16349 1.18230 1.18884 1.19202 1.20130 1.20650 1.21031 1.22738 1.23441 1.23892 1.24507 1.24834 1.25439 1.26075 1.26940 1.27147 1.29397 1.29506 1.29787 1.30843 1.32548 1.34393 1.34699 1.35895 1.36638 1.38007 1.38777 1.39500 1.39807 1.41671 1.42158 1.42535 1.43485 1.43880 1.44029 1.44858 1.45516 1.45874 1.46677 1.47208 1.48233 1.49527 1.49710 1.50286 1.51329 1.51639 1.52062 1.52629 1.54234 1.54885 1.55410 1.55581 1.56095 1.57046 1.57628 1.58787 1.59118 1.59749 1.60115 1.61070 1.62638 1.63188 1.64441 1.64877 1.65950 1.66788 1.66940 1.67544 1.68645 1.69279 1.70614 1.71004 1.71364 1.72203 1.72531 1.74238 1.74623 1.74711 1.75719 1.77728 1.78069 1.78211 1.79416 1.79628 1.80432 1.82179 1.82817 1.84336 1.85396 1.86170 1.87047 1.88308 1.88561 1.89114 1.90092 1.92096 1.92586 1.93489 1.95889 1.95989 1.96947 1.97629 1.98402 1.99340 2.00000 2.00745 2.02767 2.03591 2.04629 2.05134 2.05602 2.06755 2.07389 2.08586 2.09409 2.10944 2.11476 2.11709 2.13575 2.14256 2.14325 2.16129 2.18193 2.19032 2.20411 2.21204 2.22806 2.23768 2.24214 2.25396 2.28153 2.33196 2.34956 2.36022 2.37732 2.38506 2.40495 2.42494 2.44673 2.45201 2.45559 2.45903 2.47248 2.48204 2.48866 2.49886 2.50191 2.50640 2.52127 2.53217 2.53782 2.54375 2.55012 2.56490 2.58340 2.59612 2.60164 2.61589 2.62667 2.64033 2.64576 2.65455 2.65708 2.67110 2.69213 2.70545 2.72834 2.73180 2.73623 2.73820 2.75241 2.75700 2.76537 2.78139 2.79051 2.80503 2.81153 2.81667 2.82647 2.83093 2.83394 2.84317 2.84890 2.85499 2.86229 2.87617 2.88201 2.88552 2.88836 2.89324 2.91301 2.91963 2.93172 2.95818 2.96026 2.96988 2.98410 2.99529 3.00167 3.00652 3.01190 3.01965 3.03583 3.03700 3.04206 3.07271 3.08415 3.10116 3.10702 3.11630 3.12496 3.14880 3.15660 3.17517 3.21922 3.22446 3.23721 3.23916 3.25710 3.28141 3.33279 3.35394 3.36826 3.37710 3.42013 3.44712 3.48213 3.50217 3.51103 3.53453 3.56717 3.59879 3.62539 3.63878 3.67362 3.68162 3.70067 3.73381 3.73869 3.74237 3.76008 3.76398 3.78229 3.78272 3.78514 3.78665 3.79221 3.79380 3.82961 3.83384 3.87056 3.89020 3.90293 3.90921 3.93699 3.93909 3.94617 3.95513 3.96898 3.99779 4.01730 4.04179 4.07302 4.09246 4.10273 4.11289 4.13307 4.14923 4.16578 4.20134 4.21548 4.26605 4.33642 4.40240 4.47247 4.47599 4.49137 4.65750 4.68782 4.71109 4.91105 4.93063 4.93448 4.99635 5.00537 5.05655 5.07865 5.08827 5.10598 5.13088 5.15813 5.20135 5.21659 5.28478 5.32041 5.38627 5.41055 5.43696 5.45868 5.79476 5.79803 5.81756 6.33077 6.36486 6.37741 6.38573 6.39282 6.46164 6.48566 6.73318 6.75092 8.21731 17.37970 17.45185 17.54427 23.50052 23.66510 23.71775 23.86839 23.89464 23.90705 23.91656 23.92111 23.93109 23.93808 23.94741 24.00063 24.10380 24.10538 35.48066 35.54577 35.62522 35.67324 35.69885 35.74497 49.89483 49.93515 49.94331 49.95319 49.96457 66.74927 66.76729 66.82623 189.33232 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 42 S F F F O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.710312 -0.049613 -0.141523 -0.076873 -0.119406 -0.129693 -0.225704 -0.187963 -0.228675 -0.283088 -0.390972 0.220684 -0.285707 0.025494 -0.282082 -0.489192 0.753711 -0.939571 -0.183409 0.289220 -0.620257 0.600143 -0.035203 0.013493 0.343427 -0.193226 -0.210884 -0.270869 -0.259520 0.349418 0.191069 0.189177 0.193840 0.186242 0.193195 0.194281 0.200284 0.194958 0.194942 0.184538 0.185884 0.189116 -0.00000 -10.0653 2.0685 10.7377 14.8623 -161.7266 -148.6897 -173.1991 -15.4974 16.0621 0.3134 -0.5215 12.5154 -11.9940 -15.4974 16.0621 0.3134 -214.2241 62.1706 67.3523 -69.1696 36.9722 78.5448 4.8743 20.3157 30.6003 3.8478 -7978.0807 -2917.9847 -1817.1596 310.7557 -13.6144 -258.7279 -50.8681 117.0836 43.6070 -1907.5918 -1826.3636 -924.8106 -100.4624 -14.4467 63.1324 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-305 APULGAR 2022-06-14T00:00:00.000 0 Electronic spectrum pyroxsulam CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1944.1032884 RMSD=6.744e-09 PG=C01 [X(C14H13F3N6O5S1)] 0 1.9399573862 1.4672958985 0.9729877935 0 2.523021751 -2.0186203656 0.8335969973 0 3.9325024406 -2.3797511279 -0.759932984 0 4.2545908466 -0.7090368623 0.5672674356 0 0.9064419525 2.7121041621 -1.3997944623 0 2.245002481 0.4398413877 1.9585220504 0 2.7102695353 2.7113532017 0.9744476727 0 -1.5147494517 -2.8339043991 1.1368562694 0 -5.6557856354 -1.1047626932 -0.4255822874 0 0.3395520588 1.9468099653 1.2368663353 0 -1.8747326799 -0.6304760879 0.7726265915 0 -0.6260769649 -0.2321325264 1.1603889455 0 -1.897513938 1.5599527365 0.5161645629 0 1.1537389757 1.0258538691 -2.9467746034 0 -3.9098703529 0.3453188212 -0.0066429539 0 1.9537624256 0.7355341761 -0.686198427 0 2.4920335844 -0.5134001195 -1.0259058119 0 1.3290938342 1.4861146614 -1.7149888124 0 -0.7215134776 1.0737865374 0.9692786742 0 -2.641112772 0.4563222075 0.3987201954 0 2.3206148254 -0.9761449359 -2.3282842597 0 3.2938088482 -1.3995068907 -0.0824678714 0 -2.3728385089 -1.9065290625 0.7501691115 0 1.6288195988 -0.1870010772 -3.235635256 0 -3.6745663077 -2.0512583554 0.3363689087 0 -4.3928832764 -0.8865692635 -0.0307762998 0 0.1545467697 3.4748177954 -2.373498445 0 -1.9632713287 -4.2137812689 1.1445580686 0 -6.4665853016 0.0272210854 -0.8157872308 0 0.1803429245 2.8701652367 0.8407458734 0 2.7171969675 -1.9312316634 -2.6383987898 0 1.4616863754 -0.5423507102 -4.2459029637 0 -4.150090501 -3.017784057 0.2863158802 0 0.7735678574 3.6958760913 -3.2427681486 0 -0.1129972652 4.391776266 -1.8537291787 0 -0.7412681355 2.9298615643 -2.6713007543 0 -1.1056609483 -4.7853621785 1.4887244935 0 -2.244696662 -4.5190460864 0.135609099 0 -2.8006948447 -4.3293951713 1.8342655003 0 -6.0242517304 0.5379148336 -1.6719325695 0 -6.5819037945 0.720554667 0.0181274039 0 -7.4295073275 -0.3998266077 -1.087371044 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C14H13F3N6O5S)] 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 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.94,1.4673,.973;2.523,-2.0186,.8336;3.9325,-2.3798,-.7599;4.2546,-.709,.5673;.9064,2.7121,-1.3998;2.245,.4398,1.9585;2.7103,2.7114,.9744;-1.5147,-2.8339,1.1369;-5.6558,-1.1048,-.4256;.3396,1.9468,1.2369;-1.8747,-.6305,.7726;-.6261,-.2321,1.1604;-1.8975,1.56,.5162;1.1537,1.0259,-2.9468;-3.9099,.3453,-.0066;1.9538,.7355,-.6862;2.492,-.5134,-1.0259;1.3291,1.4861,-1.715;-.7215,1.0738,.9693;-2.6411,.4563,.3987;2.3206,-.9761,-2.3283;3.2938,-1.3995,-.0825;-2.3728,-1.9065,.7502;1.6288,-.187,-3.2356;-3.6746,-2.0513,.3364;-4.3929,-.8866,-.0308;.1545,3.4748,-2.3735;-1.9633,-4.2138,1.1446;-6.4666,.0272,-.8158;.1803,2.8702,.8407;2.7172,-1.9312,-2.6384;1.4617,-.5424,-4.2459;-4.1501,-3.0178,.2863;.7736,3.6959,-3.2428;-.113,4.3918,-1.8537;-.7413,2.9299,-2.6713;-1.1057,-4.7854,1.4887;-2.2447,-4.519,.1356;-2.8007,-4.3294,1.8343;-6.0243,.5379,-1.6719;-6.5819,.7206,.0181;-7.4295,-.3998,-1.0874; 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 pyroxsulam CONF47 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 42 32 19 19 19 16 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 1430 A 1256 A 1256 1839 1430 111 111 3283.1708077455 42 42 42 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 -0.0488324738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.537090 0.000000 4.666157 2.157867 0.000000 3.202899 2.187298 2.157890 0.000000 2.871898 5.475502 5.957638 5.175291 0.000000 1.456020 2.717864 4.264711 2.700732 4.270037 0.000000 1.463237 4.735773 5.515548 3.774890 2.981748 2.518857 0.000000 5.519255 4.130406 5.785898 6.174527 6.561629 5.052552 6.973309 0.000000 8.140442 8.325476 9.678463 9.967844 7.653783 8.395964 9.301274 4.751771 0.000000 1.691409 4.544756 5.967883 4.778014 2.803394 2.534262 2.504734 5.128710 6.929640 0.000000 4.358056 4.612039 6.255612 6.133266 4.860781 4.418614 5.677218 2.262155 3.994623 3.429428 0.000000 3.083457 3.635265 5.392638 4.939651 4.191859 3.054777 4.453077 2.749456 5.345536 2.384550 1.366813 0.000000 3.865677 5.696322 7.151139 6.557387 3.586157 4.527194 4.771521 4.453959 4.702361 2.381918 2.205509 2.289792 0.000000 4.022132 5.043309 4.909373 4.997361 2.301683 5.059269 4.543091 6.220499 7.567401 4.360494 5.074349 4.649631 4.646219 0.000000 6.036472 6.904804 8.336442 8.252240 5.544313 6.461677 7.098374 4.141456 2.307914 4.708363 2.387723 3.532522 2.407954 5.894713 0.000000 1.813440 3.196749 3.691321 2.991951 2.347963 2.677088 2.689593 5.300471 7.833252 2.787659 4.318742 3.316901 4.117969 2.415477 5.915763 0.000000 2.867668 2.392572 2.372543 2.383922 3.613554 3.142690 3.801062 5.110439 8.191279 3.975670 4.724095 3.818587 5.093614 2.801798 6.539164 1.401775 0.000000 2.756579 4.494877 4.757603 4.311139 1.334553 3.927882 3.262196 5.906186 7.560672 3.147202 4.575226 3.878513 3.923582 1.326607 5.627309 1.418447 2.413571 0.000000 2.690407 4.484239 6.047889 5.301102 3.308600 3.190722 3.802471 3.990909 5.571244 1.399869 2.067147 1.323275 1.350795 4.342159 3.413020 3.164193 4.102049 3.402984 0.000000 4.726315 5.743061 7.252462 6.995513 4.572565 5.129072 5.835574 3.555155 3.493524 3.436336 1.381403 2.261521 1.335939 5.090933 1.336558 4.729470 5.414713 4.614193 2.095629 0.000000 4.124767 3.335448 2.651041 3.492253 4.057728 4.515246 4.965633 5.492585 8.201206 5.017826 5.228391 4.626812 5.684654 2.398360 6.779029 2.400182 1.392734 2.724329 4.932614 5.840142 0.000000 3.341476 1.347809 1.351949 1.349817 4.933580 2.940890 4.284479 5.163960 8.961018 4.654687 5.294943 4.274688 6.005547 4.320478 7.412365 2.592029 1.522532 3.853835 4.831787 6.236901 2.483955 0.000000 5.480196 4.897854 6.500898 6.737229 6.058696 5.318837 6.871181 1.321313 3.578123 4.737316 1.370009 2.454192 3.506735 5.890926 2.829496 5.269073 5.363043 5.593866 3.414259 2.403862 5.689551 5.749891 0.000000 4.532771 4.551162 4.030411 4.650727 3.506701 5.268006 5.224442 6.000567 7.861562 5.120413 5.342070 4.940812 5.437176 1.334226 6.433261 2.730620 2.394698 2.280684 4.979453 5.643999 1.387305 3.766275 5.903955 0.000000 6.656454 6.217588 7.692677 8.045272 6.832973 6.624066 7.990979 2.432719 2.324146 5.736601 2.334169 3.644381 4.028782 6.600014 2.432408 6.363171 6.499827 6.462019 4.345918 2.712909 6.648191 7.011309 1.373562 6.660373 0.000000 6.830307 7.061050 8.489600 8.669947 6.550382 7.055367 8.025603 3.665942 1.341045 5.659585 2.655583 4.004496 3.537157 6.551750 1.323417 6.583366 6.966464 6.419285 4.280428 2.248672 7.096311 7.703961 2.393904 6.857217 1.416784 0.000000 4.291481 6.787709 7.152099 6.554625 1.447473 5.687485 4.280577 7.410069 7.650287 3.924764 5.556034 5.180658 4.028376 2.706373 5.649359 3.686168 4.815157 2.401694 4.207920 4.961071 4.950249 6.234006 6.715941 4.040505 7.248655 6.722289 0.000000 6.894873 5.004224 6.461494 7.160887 7.916873 6.326793 8.356339 1.450962 5.076022 6.577568 3.603644 4.200222 5.808202 7.342243 5.089195 6.571951 6.184939 7.176733 5.434249 4.777615 6.394889 6.087908 2.376279 6.950120 2.873709 4.284246 8.716446 0.000000 8.714556 9.365841 10.674159 10.835060 7.868367 9.151984 9.727496 6.043139 1.446044 7.363539 4.903135 6.171230 4.999978 7.975445 2.700498 8.451080 8.977376 7.981826 6.106358 4.036508 8.972696 9.891340 4.790655 8.452049 3.666458 2.398227 7.625731 6.489136 0.000000 2.254279 5.421109 6.648496 5.430007 2.360556 3.379159 2.538430 5.957972 7.173844 1.017273 4.059860 3.221294 2.477801 4.323690 4.880857 3.167527 4.502979 3.125221 2.014160 3.739336 5.423801 5.364335 5.416987 5.297285 6.271773 5.982224 3.270724 7.407407 7.416744 0.000000 5.019582 3.478519 2.281835 3.759473 5.135518 5.193904 5.882712 5.742538 8.699796 5.975791 5.866249 5.338090 6.590538 3.359144 7.485108 3.391984 2.158953 3.802338 5.819811 6.605754 1.079648 2.673574 6.114856 2.140934 7.051120 7.644884 5.988549 6.436426 9.565527 6.449301 0.000000 5.612864 5.395102 4.651124 5.567289 4.358911 6.330338 6.276752 6.563877 8.097504 6.125020 6.027031 5.803704 6.195256 2.059571 6.900210 3.814004 3.380952 3.246195 5.880168 6.277168 2.145506 4.628778 6.444013 1.083904 7.046638 7.222310 4.620839 7.366601 8.657228 6.257883 2.467664 0.000000 7.594481 6.769658 8.174964 8.720546 7.825798 7.459803 8.964434 2.775293 2.536448 6.760742 3.333615 4.576301 5.107113 7.411780 3.384375 7.231196 7.218842 7.369653 5.381685 3.789335 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3.631446 5.965927 4.403253 7.466060 1.791112 1.788950 0.000000 6.974060 4.609923 6.018847 6.796897 8.282759 6.224983 8.427725 2.024686 6.157517 6.890153 4.285714 4.590175 6.468070 7.651717 6.035197 6.676126 6.125066 7.451391 5.894660 5.569648 6.388979 5.769575 3.230926 7.137358 3.924605 5.321212 9.205187 1.086578 7.563811 7.789787 6.308205 7.581581 3.720036 9.891912 9.817191 8.772871 0.000000 7.351790 5.428670 6.598209 7.546074 8.035961 6.933324 8.805340 2.091655 4.858785 7.049709 3.957732 4.695501 6.100786 7.196969 5.143451 6.775916 6.311175 7.229014 5.856182 4.998066 6.282117 6.360356 2.686885 6.718335 2.859162 4.223420 8.715151 1.091038 6.276786 7.808872 6.245982 6.982051 2.430437 9.381274 9.375733 8.100942 1.788644 0.000000 7.537719 5.889225 7.474418 8.030525 8.589803 6.944071 8.982324 2.092015 4.863816 7.043351 3.958091 4.687284 6.102257 8.196010 5.145111 7.389933 7.124280 7.966964 5.853680 4.998935 7.402629 7.028591 2.688607 7.904677 2.863085 4.226878 9.345826 1.091028 6.280258 7.855402 7.496869 8.335349 2.436666 10.146753 9.842960 8.788525 1.788979 1.797369 0.000000 8.443221 9.266576 10.415444 10.593560 7.268815 9.031632 9.381845 6.292382 2.094647 7.137513 4.955756 6.144535 4.781453 7.306631 2.698313 8.041109 8.605215 7.414353 5.948293 3.967353 8.506467 9.649158 5.017440 7.844754 4.032135 2.717335 6.877147 6.855859 1.090620 7.088719 9.134751 7.989466 4.471041 7.658368 7.058911 5.884731 7.906932 6.566970 6.809952 0.000000 8.607642 9.542942 10.989541 10.944172 7.877315 9.042024 9.551037 6.289816 2.094363 7.134114 4.954999 6.138750 4.784991 8.289995 2.698366 8.564689 9.216778 8.134719 5.947574 3.967934 9.361585 10.101212 5.015345 8.878435 4.029496 2.716072 7.660653 6.851882 1.090607 7.143214 10.028079 9.191095 4.467753 8.578400 7.669972 6.799050 7.903608 6.802836 6.564898 1.789032 0.000000 9.773336 10.264670 11.537876 11.804727 8.903357 10.177360 10.804888 6.771727 2.020146 8.441982 5.862449 7.167092 6.083996 8.897307 3.756469 9.460219 9.922381 8.981301 7.169276 5.086274 9.845653 10.816594 5.587182 9.312015 4.342101 3.251830 8.613064 7.029046 1.087817 8.504134 10.378174 9.436629 4.415347 9.418650 8.779412 7.637290 8.115431 6.733937 6.738203 1.787684 1.787684 0.000000 C14H13F3N6O5S 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 0 421.2472095999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;2;3;4;10;11;12;13;14;15;5;6;7;8;9;1;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0F0F0F0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1516,-.7717,-1.4816;2.153,2.5677,-.3155;3.5721,2.6906,1.3055;4.0909,1.5637,-.4602;1.4782,-2.8162,.4195;2.224,.5355,-2.1188;3.1169,-1.8052,-1.8572;-1.9748,2.7114,-.3401;-5.6731,-.0993,.6607;.6409,-1.4274,-1.8672;-1.9412,.4702,-.6454;-.6681,.4288,-1.141;-1.5841,-1.6679,-1.0516;1.5299,-1.6385,2.3965;-3.7371,-1.0329,-.1801;2.1389,-.5653,.32;2.4803,.6046,1.0126;1.7082,-1.681,1.0826;-.5336,-.8716,-1.3463;-2.4931,-.7956,-.6072;2.3095,.6296,2.3946;3.0676,1.8541,.3708;-2.6428,1.5756,-.2418;1.8122,-.4989,3.0302;-3.9244,1.3617,.2035;-4.4164,.0331,.2118;.9212,-3.9497,1.1267;-2.6466,3.932,.0652;-6.2602,-1.4202,.7013;.6607,-2.4391,-1.7626;2.5587,1.5069,2.9724;1.6467,-.4889,4.1013;-4.5506,2.1721,.5413;1.6174,-4.3021,1.8874;.7806,-4.7073,.3593;-.0342,-3.682,1.578;-1.9174,4.7208,-.0982;-2.9163,3.8751,1.1209;-3.5299,4.0944,-.5542;-5.6904,-2.0722,1.3644;-6.3063,-1.8491,-.3004;-7.2635,-1.2675,1.0929; 0.2343522 0.1150504 0.0986629 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= 1256 RedAO= T EigKep= 1.17D-06 NBF= 1256 NBsUse= 1254 1.00D-06 EigRej= 4.51D-07 NBFU= 1254 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= 1387 1387 1387 1387 1387 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1944.10723014241 -1944.18482812198 -0.077597979576 -1944.25830526305 -0.073477141063 -1944.26430852920 -0.006003266157 -1944.26458091995 -0.000272390743 -1944.26460437640 -0.000023456455 -1944.26460696483 -0.000002588431 -1944.26460714851 -0.000000183672 -1944.26460717508 -0.000000026574 -1944.26460717710 -0.000000002019 -1944.26460717688 0.000000000222 -1944.26460717705 -0.000000000178 -1944.26460718 12 1.937343277036e+03 -1.114015867001e+04 3.975418508589e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242596077 LenY= 4240549747 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. PT66419.399S 2022-06-14T17:11:56.000 -89.08296 -24.72667 -24.72644 -24.72562 -19.19456 -19.18258 -19.17725 -19.14754 -19.14490 -14.42716 -14.37644 -14.35191 -14.33858 -14.32690 -14.32033 -10.44842 -10.31342 -10.30380 -10.29595 -10.29085 -10.28698 -10.25006 -10.24574 -10.23577 -10.22626 -10.22065 -10.21732 -10.20148 -10.19127 -8.13728 -6.10120 -6.09955 -6.09932 -1.33120 -1.24395 -1.24183 -1.14226 -1.13041 -1.10595 -1.09847 -1.09261 -1.03264 -0.98336 -0.97167 -0.95818 -0.92398 -0.86568 -0.85596 -0.80778 -0.79886 -0.75016 -0.74710 -0.72832 -0.72382 -0.70754 -0.67743 -0.65743 -0.64998 -0.63954 -0.63238 -0.61273 -0.60989 -0.59287 -0.58601 -0.57455 -0.55536 -0.54183 -0.53410 -0.52762 -0.52621 -0.52252 -0.51736 -0.49955 -0.49369 -0.49134 -0.48794 -0.48288 -0.48233 -0.47659 -0.47575 -0.46371 -0.45522 -0.44725 -0.44357 -0.44003 -0.43169 -0.43068 -0.42950 -0.42568 -0.41434 -0.40914 -0.39410 -0.38989 -0.37888 -0.37448 -0.37171 -0.36656 -0.36402 -0.35760 -0.35454 -0.35114 -0.34316 -0.33623 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0.73817 0.74138 0.74765 0.74957 0.75662 0.75921 0.76039 0.76363 0.76704 0.76878 0.77567 0.78099 0.78497 0.78893 0.79673 0.80348 0.80410 0.80721 0.81566 0.81828 0.82112 0.82546 0.82995 0.83230 0.84025 0.84217 0.85280 0.85441 0.85690 0.86142 0.86390 0.86805 0.87506 0.87798 0.88286 0.88412 0.88944 0.89007 0.89552 0.90175 0.90439 0.91180 0.91480 0.91993 0.92328 0.92397 0.92987 0.93739 0.94024 0.94473 0.95261 0.95801 0.96189 0.96752 0.97579 0.98071 0.98743 0.98935 0.99160 0.99371 0.99526 0.99765 1.00212 1.00775 1.01543 1.01648 1.01911 1.03170 1.03350 1.04019 1.04240 1.04864 1.06064 1.06342 1.06370 1.06725 1.07210 1.08167 1.08346 1.08996 1.09753 1.10411 1.10681 1.10905 1.11203 1.11730 1.11960 1.12231 1.12470 1.12901 1.13533 1.13735 1.14050 1.14446 1.14977 1.15201 1.15522 1.15987 1.16132 1.16811 1.17136 1.17682 1.18063 1.18966 1.19086 1.19280 1.19726 1.20380 1.20392 1.20870 1.21614 1.21972 1.22265 1.22468 1.23145 1.23758 1.24017 1.24282 1.24733 1.25209 1.25233 1.25970 1.26401 1.26966 1.27344 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1.98181 1.98502 1.99735 2.00522 2.01285 2.01577 2.02070 2.02754 2.04133 2.04525 2.04861 2.05717 2.05966 2.06370 2.07493 2.08415 2.09460 2.09810 2.10538 2.11207 2.12177 2.13161 2.13903 2.14276 2.14722 2.15408 2.16148 2.16727 2.17037 2.17813 2.18439 2.19020 2.19751 2.20718 2.21306 2.21629 2.22203 2.22846 2.25037 2.26328 2.26875 2.27450 2.28387 2.28997 2.29551 2.31201 2.32490 2.33550 2.34353 2.35495 2.36018 2.36453 2.36773 2.38788 2.38876 2.40273 2.40933 2.42901 2.43194 2.44549 2.45338 2.46117 2.47149 2.48676 2.49048 2.50952 2.52194 2.52909 2.54224 2.55462 2.57073 2.57960 2.58588 2.59003 2.61158 2.61964 2.63218 2.63737 2.65210 2.65858 2.67559 2.67759 2.68519 2.70576 2.71492 2.72034 2.72539 2.73060 2.74719 2.75984 2.76965 2.77457 2.78147 2.78955 2.79470 2.79934 2.80859 2.81578 2.83596 2.83852 2.84390 2.85484 2.85796 2.86423 2.87377 2.87695 2.88236 2.88976 2.90106 2.90539 2.90899 2.91896 2.92027 2.92301 2.92563 2.93174 2.93621 2.94326 2.94753 2.95541 2.96489 2.96901 2.97792 2.97982 2.98966 2.99749 3.00453 3.01123 3.01525 3.01963 3.03829 3.04494 3.05048 3.05807 3.07099 3.08477 3.09270 3.09517 3.10458 3.10803 3.11486 3.11872 3.12267 3.13252 3.13871 3.15195 3.17299 3.17412 3.18235 3.18579 3.19778 3.20203 3.22186 3.23175 3.23547 3.23730 3.24788 3.27428 3.27917 3.28599 3.28674 3.30057 3.30329 3.30864 3.31120 3.32294 3.32588 3.33349 3.33390 3.34148 3.34501 3.34787 3.35546 3.35973 3.36291 3.37460 3.38681 3.40127 3.40720 3.42080 3.43127 3.44854 3.45230 3.45553 3.46551 3.47565 3.47963 3.48439 3.49236 3.50046 3.51944 3.52762 3.53416 3.54260 3.54621 3.55002 3.56091 3.56655 3.57083 3.57311 3.57772 3.58527 3.59264 3.60501 3.61011 3.61758 3.62646 3.63099 3.64165 3.64516 3.65100 3.65612 3.66637 3.67264 3.67341 3.68266 3.68683 3.69857 3.70343 3.70530 3.72124 3.72415 3.74055 3.74168 3.74972 3.75461 3.76071 3.76793 3.77912 3.78776 3.79588 3.80503 3.81423 3.82200 3.83885 3.84895 3.85239 3.86015 3.86755 3.88171 3.88892 3.90992 3.91945 3.92552 3.93234 3.94820 3.97037 3.97438 3.97969 3.99493 4.00477 4.01510 4.03322 4.04190 4.05159 4.05974 4.08151 4.09746 4.09871 4.11216 4.11926 4.12983 4.13726 4.14394 4.15726 4.17698 4.18299 4.19189 4.19747 4.21276 4.22622 4.22895 4.24231 4.24697 4.24802 4.26042 4.26807 4.27383 4.27897 4.28304 4.28830 4.29568 4.29715 4.30314 4.30686 4.31360 4.32056 4.33106 4.33495 4.34732 4.34974 4.35551 4.35723 4.36510 4.37198 4.38508 4.42859 4.43087 4.43276 4.44464 4.44901 4.45322 4.46437 4.47506 4.48709 4.49167 4.49491 4.49627 4.50856 4.51033 4.51922 4.52583 4.53995 4.55082 4.55634 4.58102 4.58681 4.59173 4.59413 4.61945 4.63153 4.64906 4.65726 4.65975 4.67506 4.68323 4.68840 4.70898 4.71885 4.72398 4.73204 4.73738 4.75007 4.75197 4.76417 4.78681 4.79949 4.80068 4.81900 4.82007 4.83851 4.85185 4.86210 4.87133 4.87976 4.90873 4.91633 4.93386 4.93917 4.94652 4.95599 4.96127 4.98726 5.02185 5.02650 5.03402 5.04669 5.05496 5.05748 5.07689 5.09070 5.10635 5.11332 5.11613 5.13214 5.14215 5.15642 5.16678 5.17430 5.18949 5.19943 5.20476 5.20746 5.21048 5.22525 5.23075 5.23656 5.24774 5.24955 5.28666 5.29699 5.30094 5.31538 5.32290 5.34386 5.34659 5.36035 5.37276 5.39150 5.40754 5.42172 5.42599 5.44522 5.46586 5.46800 5.48295 5.49946 5.53956 5.57426 5.60752 5.63286 5.65087 5.66137 5.67902 5.67995 5.68404 5.69041 5.71694 5.73514 5.75814 5.77896 5.79747 5.80089 5.83633 5.84618 5.85524 5.85764 5.87150 5.88040 5.89142 5.90008 5.93215 5.94014 5.94364 5.96271 5.97423 5.98036 6.01677 6.03233 6.06057 6.08972 6.14614 6.20086 6.30545 6.31692 6.34446 6.36607 6.39504 6.40196 6.48123 6.49898 6.52317 6.53284 6.53547 6.54395 6.55658 6.55905 6.56934 6.58882 6.59279 6.59927 6.60847 6.61329 6.61510 6.63539 6.65594 6.69163 6.71724 6.72085 6.74547 6.76232 6.78540 6.80784 6.81464 6.83013 6.83845 6.88125 6.88883 6.90541 6.97323 6.98096 7.00360 7.05174 7.06767 7.09675 7.13395 7.16755 7.18650 7.20741 7.23488 7.24558 7.26358 7.26834 7.29175 7.29388 7.30324 7.32588 7.32918 7.35514 7.35686 7.35906 7.36004 7.36912 7.38064 7.39462 7.39801 7.41545 7.44277 7.45028 7.45785 7.48590 7.49036 7.49817 7.50933 7.51656 7.54198 7.55689 7.59902 7.63190 7.63810 7.67391 7.68849 7.69071 7.71666 7.76359 7.77988 7.83108 7.86675 7.90216 7.90970 7.92044 7.93812 7.94571 7.95968 7.96653 7.96829 8.00527 8.02858 8.06565 8.08989 8.09255 8.10410 8.11803 8.13655 8.17307 8.18572 8.22037 8.22287 8.28099 8.32575 8.33178 8.42179 8.44839 8.47039 8.56627 8.61793 8.80969 8.96482 9.06770 9.16839 9.18797 10.21061 10.34450 10.38711 10.39983 10.44347 10.47695 10.51705 10.53954 10.54506 10.56401 10.56525 10.61781 10.63163 10.67317 10.70298 10.72594 10.75815 10.79824 10.85567 10.92824 11.02002 11.14795 11.16212 11.22695 11.32846 11.40618 11.48588 11.56949 11.72022 12.26076 14.34207 14.36928 14.39090 14.39997 14.41075 14.43917 14.45228 14.46727 14.47926 14.48248 14.50611 14.51637 14.52384 14.52404 14.53499 14.55368 14.56072 14.67141 14.80359 15.00332 15.01324 15.02027 15.08303 15.09570 15.10177 17.90811 17.98376 18.26357 19.29329 19.30429 19.32250 19.34874 19.35437 19.36019 19.37088 19.39316 19.40427 19.44475 19.45991 19.46220 19.63155 19.84472 19.87952 24.27519 24.29639 24.30457 24.32974 24.41671 24.63807 24.88852 25.12299 25.15702 25.17957 25.28343 25.33464 25.60846 25.62832 35.97196 36.21378 36.24831 36.33384 36.34527 36.40268 50.08209 50.21526 50.25827 50.28803 50.29303 66.98811 67.03818 67.06090 190.22069 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 42 S F F F O O O O O N N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.795339 -0.469336 -0.558875 -0.465683 -0.551318 -0.476618 -0.551164 -0.632845 -0.682958 -0.638710 -1.280265 -0.257294 -1.065916 -1.031629 -1.094490 -0.066709 0.638256 0.398186 1.244321 1.521668 -0.605270 1.816036 0.944911 0.316510 -0.360308 1.124184 -0.144454 -0.140492 -0.097263 0.256526 0.169508 0.178261 0.169248 0.174653 0.168786 0.187197 0.169620 0.188539 0.187808 0.180312 0.180755 0.160969 -0.00000 -9.7895 2.1102 10.2975 14.3640 -160.3074 -147.7153 -172.1591 -15.7767 15.1178 0.4103 -0.2468 12.3453 -12.0985 -15.7767 15.1178 0.4103 -208.6735 61.6742 62.5779 -64.3092 37.0036 76.3193 6.0409 20.4435 27.6842 4.1231 -7915.5720 -2919.9514 -1809.0076 292.2766 -28.0312 -255.6302 -45.2326 108.3181 44.8222 -1903.2667 -1814.8036 -920.5099 -95.4766 -16.2311 62.2180 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-305 APULGAR 2022-06-14T00:00:00.000 0 Single Point pyroxsulam CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1944.2646072 RMSD=4.971e-09 Dipole=-3.6675712,-2.6263431,-3.4040738 Quadrupole=-4.0845362,10.0432059,-5.9586698,5.6322654,-13.4265524,-7.620915 PG=C01 [X(C14H13F3N6O5S1)] 0 1.9399573862 1.4672958985 0.9729877935 0 2.523021751 -2.0186203656 0.8335969973 0 3.9325024406 -2.3797511279 -0.759932984 0 4.2545908466 -0.7090368623 0.5672674356 0 0.9064419525 2.7121041621 -1.3997944623 0 2.245002481 0.4398413877 1.9585220504 0 2.7102695353 2.7113532017 0.9744476727 0 -1.5147494517 -2.8339043991 1.1368562694 0 -5.6557856354 -1.1047626932 -0.4255822874 0 0.3395520588 1.9468099653 1.2368663353 0 -1.8747326799 -0.6304760879 0.7726265915 0 -0.6260769649 -0.2321325264 1.1603889455 0 -1.897513938 1.5599527365 0.5161645629 0 1.1537389757 1.0258538691 -2.9467746034 0 -3.9098703529 0.3453188212 -0.0066429539 0 1.9537624256 0.7355341761 -0.686198427 0 2.4920335844 -0.5134001195 -1.0259058119 0 1.3290938342 1.4861146614 -1.7149888124 0 -0.7215134776 1.0737865374 0.9692786742 0 -2.641112772 0.4563222075 0.3987201954 0 2.3206148254 -0.9761449359 -2.3282842597 0 3.2938088482 -1.3995068907 -0.0824678714 0 -2.3728385089 -1.9065290625 0.7501691115 0 1.6288195988 -0.1870010772 -3.235635256 0 -3.6745663077 -2.0512583554 0.3363689087 0 -4.3928832764 -0.8865692635 -0.0307762998 0 0.1545467697 3.4748177954 -2.373498445 0 -1.9632713287 -4.2137812689 1.1445580686 0 -6.4665853016 0.0272210854 -0.8157872308 0 0.1803429245 2.8701652367 0.8407458734 0 2.7171969675 -1.9312316634 -2.6383987898 0 1.4616863754 -0.5423507102 -4.2459029637 0 -4.150090501 -3.017784057 0.2863158802 0 0.7735678574 3.6958760913 -3.2427681486 0 -0.1129972652 4.391776266 -1.8537291787 0 -0.7412681355 2.9298615643 -2.6713007543 0 -1.1056609483 -4.7853621785 1.4887244935 0 -2.244696662 -4.5190460864 0.135609099 0 -2.8006948447 -4.3293951713 1.8342655003 0 -6.0242517304 0.5379148336 -1.6719325695 0 -6.5819037945 0.720554667 0.0181274039 0 -7.4295073275 -0.3998266077 -1.087371044