Gaussian 16 GINC-ESTREMERA APULGAR Optimization pyrimethanil CONF3 water EM64L-G16RevC.01 11-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 53 53 408 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C12H13N3)] C1[X(C12H13N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 186.14849999999996 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.481,1.0227,-.0001;.8799,-.8655,.0057;1.7616,1.3373,-.0034;.7604,.4571,.0004;-1.7568,.4706,-.0006;2.1132,-1.3606,.0073;2.9947,.8422,-.0023;3.2228,-.5271,.0035;-2.8247,1.3782,.0133;-2.0468,-.8968,-.0157;2.2627,-2.8457,.0101;4.1228,1.8188,-.0092;-4.1345,.9349,.0123;-3.3679,-1.325,-.0166;-4.4216,-.4247,-.0026;-.4548,2.0319,.0013;4.2267,-.9282,.0053;-2.6222,2.4434,.0252;-1.251,-1.6224,-.0261;1.2948,-3.3394,.0611;2.7751,-3.1817,-.8926;2.8661,-3.1731,.8575;5.0883,1.3174,.0112;4.0814,2.4461,-.9007;4.0622,2.4837,.8531;-4.9369,1.6614,.0234;-3.5659,-2.3893,-.0287;-5.4458,-.7726,-.0034; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4708852/Gau-1150.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4708852/" chk=/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/water/CONF3/opt-b3 #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 pyrimethanil CONF3 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 1 1 2 2 3 3 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 4 5 16 4 6 4 7 9 10 8 11 8 12 17 13 18 14 19 20 21 22 23 24 25 15 26 15 27 28 1.3641 1.3901 1.0095 1.328 1.329 1.3331 1.3288 1.4016 1.3979 1.3878 1.4926 1.3882 1.492 1.081 1.3828 1.0843 1.3888 1.077 1.0877 1.091 1.0906 1.0881 1.0909 1.0906 1.3896 1.0825 1.386 1.0827 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 5 4 4 1 1 2 1 1 9 2 2 8 3 3 8 6 6 7 5 5 13 5 5 14 6 6 6 20 20 21 7 7 7 23 23 24 9 9 15 10 10 15 13 13 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 16 16 6 7 2 3 3 9 10 10 8 11 11 8 12 12 7 17 17 13 18 18 14 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 15 27 27 14 28 28 132.1069 113.0051 114.8879 117.0373 116.809 119.6551 114.1907 126.1542 116.2345 125.3726 118.3928 121.2125 117.6232 121.1641 121.3304 117.2443 121.4252 117.4566 121.3054 121.2381 120.9367 119.6022 119.4611 119.929 120.3864 119.6845 111.2576 110.6057 110.8252 108.4763 108.6458 106.8907 111.6662 110.5771 110.692 108.3058 108.3873 107.0574 120.6198 119.1408 120.2393 121.5297 118.4948 119.9755 118.592 120.6881 120.72 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 16 16 4 4 16 16 6 6 4 4 7 7 4 4 1 1 10 10 1 1 9 9 2 2 11 11 2 2 2 8 8 8 3 3 12 12 3 3 3 8 8 8 5 5 18 18 5 5 19 19 9 9 26 26 10 10 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 4 4 4 4 5 5 5 5 4 4 6 6 4 4 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 3 2 3 9 10 9 10 1 3 8 11 1 2 8 12 13 18 13 18 14 19 14 19 7 17 7 17 20 21 22 20 21 22 6 17 6 17 23 24 25 23 24 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 -0.2599 179.8032 179.6516 -0.2853 179.3493 -0.757 -0.5608 179.3329 -179.9294 -0.0006 -0.0088 -179.8607 179.9589 0.0268 -0.0435 179.8849 179.9127 -0.103 0.0112 179.9955 -179.8956 0.1393 -0.0039 -179.969 -0.0078 179.9744 179.8389 -0.1789 -2.8657 117.769 -123.864 177.2824 -62.083 56.284 0.0352 -179.947 -179.8903 0.1275 178.9276 -60.3994 58.0723 -1.144 119.529 -121.9994 -0.0057 179.9871 -179.99 0.0028 -0.0091 179.9871 179.9563 -0.0475 -0.0072 179.9951 -179.9999 0.0024 0.0146 -179.9877 -179.9815 0.0162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 423 A 408 A 644 423 911.2115556095 28 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= 408 RedAO= T EigKep= 1.55D-06 NBF= 408 NBsUse= 407 1.00D-06 EigRej= 8.25D-07 NBFU= 407 Berny optimization. local minimum Step number 38 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00074 0.00164 0.00338 0.01758 0.01986 0.02123 0.02128 0.02154 0.02194 0.02231 0.02258 0.02267 0.02276 0.02301 0.02332 0.02449 0.02547 0.02739 0.03183 0.05229 0.06546 0.07172 0.07401 0.07507 0.12900 0.15240 0.15907 0.15971 0.15999 0.16003 0.16013 0.16027 0.16043 0.16076 0.16101 0.16261 0.16871 0.20688 0.22000 0.22248 0.23282 0.23614 0.24350 0.24819 0.25515 0.25756 0.27076 0.32902 0.34071 0.34455 0.34725 0.34746 0.34804 0.35048 0.35166 0.35481 0.35683 0.35695 0.35739 0.35884 0.36162 0.37966 0.42072 0.43142 0.44558 0.46015 0.46516 0.46991 0.47715 0.48165 0.48789 0.53135 0.56092 0.57299 0.59508 0.62508 0.69349 -1.57659552e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.59896 2.65049 1.91097 2.52704 2.54247 2.55156 2.52628 2.66161 2.65231 2.62805 2.83307 2.64194 2.83384 2.04418 2.62477 2.05163 2.63779 2.03636 2.06738 2.06738 2.06067 2.06083 2.06739 2.06687 2.64080 2.04924 2.63260 2.04979 2.04782 2.31515 1.96376 2.00407 2.03617 2.03842 2.09930 1.98166 2.20222 2.02992 2.18147 2.07176 2.11838 2.03652 2.12828 2.11520 2.04538 2.12261 2.05597 2.11502 2.11220 2.10787 2.08247 2.09285 2.09131 2.09006 2.10181 1.92078 1.92100 1.94746 1.87210 1.90032 1.90043 1.94617 1.92094 1.92281 1.89853 1.90041 1.87328 2.10347 2.08123 2.09848 2.11834 2.07134 2.09350 2.07362 2.10380 2.10576 -0.00583 3.13859 3.11249 -0.02628 3.07535 -0.07609 -0.04255 3.08919 -3.13987 -0.00149 0.00000 3.14077 3.14010 0.00153 -0.00007 3.13960 3.13353 -0.00838 0.00114 -3.14077 -3.13340 0.00946 -0.00188 3.14098 0.00127 -3.14116 -3.13945 0.00131 -1.03120 1.02850 3.14039 2.10956 -2.11393 -0.00204 -0.00123 3.14119 -3.14082 0.00161 3.12036 -1.05424 1.00811 -0.02317 2.08542 -2.13541 0.00058 3.14092 -3.14070 -0.00036 0.00094 -3.14127 3.14126 -0.00095 -0.00153 3.14055 3.14132 0.00022 0.00078 -3.14131 -3.14019 0.00091 -0.00000 0.00001 -0.00000 -0.00003 0.00003 0.00004 -0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 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0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 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 -0.00003 0.00003 -0.00003 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 -0.00003 -0.00008 -0.00006 -0.00004 -0.00005 -0.00002 -0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00000 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00003 0.00004 -0.00079 -0.00085 -0.00085 -0.00083 -0.00089 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 -0.00003 -0.00008 -0.00006 -0.00004 -0.00005 -0.00002 -0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00002 0.00004 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00000 0.00003 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00003 0.00004 -0.00079 -0.00085 -0.00085 -0.00083 -0.00089 -0.00089 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 2.59897 2.65049 1.91097 2.52705 2.54246 2.55154 2.52629 2.66161 2.65230 2.62806 2.83307 2.64193 2.83384 2.04418 2.62476 2.05164 2.63779 2.03636 2.06738 2.06738 2.06067 2.06083 2.06740 2.06686 2.64080 2.04924 2.63259 2.04979 2.04782 2.31514 1.96376 2.00408 2.03617 2.03842 2.09929 1.98167 2.20222 2.02992 2.18147 2.07175 2.11838 2.03653 2.12828 2.11520 2.04537 2.12261 2.05597 2.11501 2.11220 2.10787 2.08247 2.09285 2.09131 2.09006 2.10181 1.92078 1.92100 1.94746 1.87210 1.90033 1.90043 1.94617 1.92091 1.92284 1.89849 1.90045 1.87329 2.10347 2.08124 2.09848 2.11834 2.07134 2.09351 2.07363 2.10380 2.10576 -0.00588 3.13856 3.11241 -0.02634 3.07531 -0.07614 -0.04257 3.08917 -3.13989 -0.00154 0.00002 3.14077 3.14011 0.00157 -0.00008 3.13955 3.13351 -0.00839 0.00113 -3.14078 -3.13338 0.00949 -0.00187 3.14100 0.00128 -3.14116 -3.13942 0.00132 -1.03118 1.02852 3.14040 2.10957 -2.11393 -0.00204 -0.00125 3.14119 -3.14079 0.00165 3.11957 -1.05509 1.00726 -0.02400 2.08453 -2.13631 0.00059 3.14092 -3.14070 -0.00036 0.00094 -3.14127 3.14125 -0.00097 -0.00153 3.14056 3.14133 0.00023 0.00077 -3.14132 -3.14019 0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.001388 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.413134e-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 1 1 1 2 2 3 3 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 4 5 16 4 6 4 7 9 10 8 11 8 12 17 13 18 14 19 20 21 22 23 24 25 15 26 15 27 28 1.3753 1.4026 1.0112 1.3373 1.3454 1.3502 1.3369 1.4085 1.4035 1.3907 1.4992 1.3981 1.4996 1.0817 1.389 1.0857 1.3959 1.0776 1.094 1.094 1.0905 1.0905 1.094 1.0937 1.3975 1.0844 1.3931 1.0847 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 4 4 1 1 2 1 1 9 2 2 8 3 3 8 6 6 7 5 5 13 5 5 14 6 6 6 20 20 21 7 7 7 23 23 24 9 9 15 10 10 15 13 13 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 16 16 6 7 2 3 3 9 10 10 8 11 11 8 12 12 7 17 17 13 18 18 14 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 15 27 27 14 28 28 132.6482 112.5152 114.825 116.6642 116.793 120.2808 113.5409 126.1781 116.3056 124.9892 118.7028 121.3741 116.6842 121.9417 121.192 117.1916 121.6163 117.7985 121.1816 121.0199 120.7718 119.3167 119.9114 119.8232 119.7518 120.4249 110.0526 110.0652 111.5814 107.2635 108.8802 108.8868 111.5074 110.0616 110.1692 108.7776 108.8857 107.3313 120.5202 119.2457 120.2341 121.3719 118.6791 119.949 118.8099 120.5389 120.6511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 16 16 4 4 16 16 6 6 4 4 7 7 4 4 1 1 10 10 1 1 9 9 2 2 11 11 2 2 2 8 8 8 3 3 12 12 3 3 3 8 8 8 5 5 18 18 5 5 19 19 9 9 26 26 10 10 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 4 4 4 4 5 5 5 5 4 4 6 6 4 4 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 2 3 2 3 9 10 9 10 1 3 8 11 1 2 8 12 13 18 13 18 14 19 14 19 7 17 7 17 20 21 22 20 21 22 6 17 6 17 23 24 25 23 24 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 -0.334 179.8279 178.3324 -1.5056 176.2048 -4.3596 -2.4379 176.9977 -179.9015 -0.0854 0.0001 179.9526 179.9142 0.0875 -0.004 179.8858 179.5378 -0.48 0.065 -179.9529 -179.5306 0.5419 -0.1075 179.965 0.0728 -179.9751 -179.8771 0.075 -59.0833 58.9286 179.9311 120.8688 -121.1192 -0.1167 -0.0706 179.9772 -179.9555 0.0922 178.7832 -60.4036 57.7604 -1.3274 119.4858 -122.3502 0.0333 179.9617 -179.9487 -0.0203 0.0538 -179.9816 179.9808 -0.0546 -0.0879 179.9405 179.9845 0.0128 0.0446 -179.9838 -179.9196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0203745320 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.481,1.0227,-.0001;.8799,-.8655,.0057;1.7617,1.3373,-.0034;.7604,.4571,.0004;-1.7568,.4706,-.0006;2.1132,-1.3606,.0074;2.9948,.8422,-.0023;3.2228,-.5271,.0035;-2.8247,1.3782,.0133;-2.0468,-.8968,-.0157;2.2627,-2.8457,.0101;4.1228,1.8187,-.0092;-4.1345,.9349,.0123;-3.3679,-1.325,-.0166;-4.4216,-.4246,-.0026;-.4548,2.0319,.0013;4.2267,-.9282,.0052;-2.6222,2.4434,.0252;-1.251,-1.6224,-.0261;1.2948,-3.3394,.0611;2.7751,-3.1817,-.8926;2.8661,-3.1731,.8575;5.0883,1.3174,.0112;4.0814,2.4461,-.9007;4.0622,2.4837,.8531;-4.9369,1.6614,.0234;-3.5659,-2.3893,-.0287;-5.4458,-.7726,-.0033; 0.000000 2.327484 0.000000 2.264603 2.372708 0.000000 1.364136 1.328020 1.333108 0.000000 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5.35758 5.35986 23.64590 23.78224 23.93005 23.94654 23.97783 23.97855 23.98689 24.04070 24.09035 24.12866 24.14054 24.22522 35.62080 35.73328 35.74954 1-A. 2.9730 0.1731 0.0135 2.9781 -70.5994 -79.2079 -93.9330 6.1090 0.0665 0.1299 10.6474 2.0388 -12.6862 6.1090 0.0665 0.1299 47.2750 6.1433 0.1684 -1.4565 0.4088 -0.1908 17.1528 -0.7619 -0.0115 -0.3964 -3867.8271 -1064.1470 -120.9657 8.3434 0.6714 46.4650 0.9888 0.6123 -0.0212 -810.3132 -814.2476 -211.9125 0.6080 0.1941 -0.3965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4846,1.0074,-.0222;.8986,-.8949,.0224;1.7713,1.3369,-.0004;.7659,.4355,-.0001;-1.7778,.4645,-.033;2.1549,-1.3761,.0452;3.0164,.8508,.0222;3.2558,-.5264,.0452;-2.8419,1.3852,.0272;-2.075,-.9051,-.1098;2.3041,-2.8676,.0715;4.1399,1.8441,.0194;-4.1606,.9493,.0125;-3.4055,-1.327,-.1227;-4.4564,-.4145,-.0619;-.4485,2.018,-.0106;4.2645,-.9167,.0631;-2.6234,2.4471,.086;-1.2739,-1.6243,-.1572;1.8057,-3.279,.9542;1.8242,-3.3085,-.8073;3.353,-3.1656,.0876;5.111,1.3494,.0605;4.0956,2.4583,-.8849;4.0495,2.5182,.8759;-4.9606,1.6797,.0605;-3.614,-2.3899,-.1822;-5.4851,-.755,-.0724; 0.000000 2.352541 0.000000 2.279905 2.396459 0.000000 1.375313 1.337251 1.350225 0.000000 1.402578 3.002379 3.654840 2.544104 0.000000 3.557071 1.345418 2.740364 2.283238 4.342758 0.000000 3.504811 2.744576 1.336851 2.288579 4.810057 2.387908 0.000000 4.043234 2.385889 2.382784 2.669569 5.130756 1.390705 1.398055 0.000000 2.387863 4.380725 4.613481 3.730837 1.408461 5.709019 5.882626 6.390318 0.000000 2.488936 2.976588 4.453323 3.143282 1.403540 4.258823 5.387315 5.346457 2.419194 0.000000 4.775157 2.422672 4.238758 3.644444 5.270278 1.499198 3.786391 2.527401 6.676105 4.802206 0.000000 4.699786 4.243601 2.422435 3.656244 6.076615 3.782962 1.499605 2.530118 6.996870 6.797044 5.056984 0.000000 3.676579 5.384861 5.944495 4.953244 2.432029 6.730015 7.177666 7.561801 1.388967 2.793413 7.507628 8.348585 0.000000 3.740517 4.328193 5.823243 4.530178 2.422189 5.563097 6.782696 6.711311 2.774280 1.395856 5.916995 8.185926 2.402078 0.000000 4.218800 5.377164 6.469494 5.291390 2.819255 6.681644 7.579609 7.713691 2.419411 2.431839 7.193039 8.888407 1.397450 1.393111 0.000000 1.011242 3.209525 2.321951 1.994801 2.044704 4.277926 3.656384 4.494310 2.475874 3.346578 5.608306 4.591839 3.862895 4.466024 4.688531 0.000000 5.124796 3.366177 3.361359 3.751302 6.198863 2.159165 2.164120 1.081733 7.469988 6.341863 2.765756 2.763897 8.629368 7.683203 8.736195 5.552493 0.000000 2.580405 4.855679 4.533514 3.942232 2.158681 6.119635 5.861672 6.588439 1.085678 3.402360 7.247521 6.790441 2.147524 3.859957 3.401525 2.218872 7.665372 0.000000 2.750878 2.298751 4.250450 2.903208 2.152262 3.443710 4.956359 4.665255 3.398500 1.077597 3.794823 6.431996 3.871000 2.152459 3.405953 3.737506 5.587795 4.296067 0.000000 4.957057 2.715648 4.713680 3.973584 5.275366 2.137568 4.403386 3.241277 6.649398 4.671975 1.094010 5.706861 7.373020 5.668017 6.960690 5.836982 3.524247 7.290969 3.668429 0.000000 4.957223 2.714789 4.715176 3.973512 5.273403 2.137727 4.405567 3.242820 6.670800 4.633194 1.094010 5.709151 7.390376 5.634212 6.955291 5.845584 3.526071 7.328370 3.585735 1.761843 0.000000 5.670368 3.344206 4.772990 4.434877 6.286200 2.153914 4.030982 2.641284 7.686983 5.883162 1.090462 5.071513 8.566839 7.007227 8.281086 6.428847 2.426711 8.198675 4.882999 1.777086 1.777160 0.000000 5.606634 4.773097 3.340288 4.440514 6.945992 4.020885 2.153425 2.638319 7.953004 7.533262 5.065791 1.090545 9.280295 8.929008 9.729349 5.599999 2.419043 7.811875 7.046804 5.757247 5.766433 4.845243 0.000000 4.881301 4.720958 2.728020 3.995080 6.260750 4.397021 2.138043 3.237033 7.078937 7.070268 5.699920 1.094015 8.440730 8.436535 9.058992 4.648316 3.509609 6.788717 6.784413 6.445290 6.198392 5.755374 1.776020 0.000000 4.862800 4.722903 2.711778 3.985785 6.245063 4.409703 2.139189 3.254179 7.035243 7.085171 5.718447 1.093741 8.403087 8.447461 9.045958 4.611738 3.536277 6.719799 6.823943 6.216758 6.460250 5.780282 1.776995 1.762398 0.000000 4.526977 6.400098 6.740894 5.860491 3.408235 7.743932 8.020088 8.507438 2.139373 3.877757 8.570594 9.102133 1.084411 3.390063 2.157530 4.525332 9.583535 2.460154 4.955353 8.436265 8.465742 9.622542 10.077018 9.138630 9.085699 0.000000 4.621708 4.758178 6.551514 5.215323 3.397211 5.861634 7.382808 7.121633 3.858933 2.139678 5.942769 8.836836 3.389154 1.084702 2.150841 5.429413 8.018773 4.944610 2.462214 5.608463 5.550531 7.015190 9.495570 9.134272 9.161713 4.293444 0.000000 5.302208 6.385937 7.552190 6.363787 3.902911 7.666029 8.652337 8.744624 3.402522 3.413569 8.071881 9.970165 2.160126 2.157394 1.083658 5.749800 9.751843 4.297441 4.300746 7.783294 7.777233 9.162270 10.803817 10.137736 10.125259 2.494122 2.487097 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5121,-1.024,.0146;.8712,.8786,-.0183;1.744,-1.3529,.0209;.7385,-.4518,.0061;-1.8054,-.4813,.0084;2.1275,1.36,-.0272;2.9892,-.8666,.0119;3.2285,.5106,-.0117;-2.8685,-1.4025,-.0622;-2.1038,.8884,.078;2.2768,2.8515,-.0557;4.1128,-1.8596,.0309;-4.1874,-.9668,-.0644;-3.4344,1.31,.0738;-4.4843,.3971,.0028;-.4756,-2.0346,.0061;4.2373,.901,-.0186;-2.6491,-2.4644,-.1156;-1.3035,1.6079,.1332;1.7889,3.2604,-.9454;1.7862,3.2945,.8161;3.3257,3.1496,-.0599;5.0842,-1.3648,.0002;4.0577,-2.4714,.9362;4.0328,-2.536,-.8249;-4.9866,-1.6976,-.1202;-3.6439,2.3729,.128;-5.5131,.7374,0; 1.3694854 0.3207475 0.2608245 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= 422 422 422 422 422 MxSgAt= 28 MxSgA2= 28. 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= 408 RedAO= T EigKep= 1.66D-06 NBF= 408 NBsUse= 407 1.00D-06 EigRej= 9.73D-07 NBFU= 407 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= 421 421 421 421 421 MxSgAt= 28 MxSgA2= 28. 1 1.16967574e+00 6.80952697e-02 5.31346093e-03 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001537137 0.005463773 -0.000031945 -0.008477810 -0.008544853 0.000064686 0.000248340 0.012190589 -0.000068849 -0.003516059 0.000900419 -0.000034317 -0.002749410 -0.000778996 0.000017640 0.005971289 -0.005026927 0.000075838 0.008150832 0.000252977 0.000015072 0.004632001 -0.001931186 0.000018372 -0.000786220 0.005140692 0.000076390 0.003398460 -0.005197159 -0.000076887 0.000063249 -0.004575123 0.000109001 0.004045524 0.002175524 0.000009523 -0.003750040 0.004218303 0.000054243 -0.001273651 -0.004985928 -0.000054444 -0.004868633 -0.002036161 -0.000012904 0.000410783 0.001496935 0.000007224 0.000658153 -0.000367279 0.000022981 0.000818683 0.000929094 0.000001561 0.000714505 0.001042431 -0.000031739 -0.001747545 -0.000231543 0.000083140 0.001265479 -0.000109728 -0.001997271 0.001539803 -0.000054864 0.001776436 0.001513856 -0.001250215 0.000032864 -0.000842674 0.001064364 -0.001960701 -0.000908515 0.001131233 0.001896468 -0.001133453 0.000980623 0.000015867 -0.000420157 -0.001511458 -0.000007105 -0.001419655 -0.000385536 -0.000001146 0.012190589 0.002960202 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -629.587369671817 -629.587370428125 -0.000000756309 -629.587370435998 -0.000000007873 -629.587370435908 0.000000000090 -629.587370436316 -0.000000000408 -629.587370436369 -0.000000000053 -629.587370436375 -0.000000000006 -629.587370436 7 6.267655435349e+02 -3.273346769035e+03 1.112071595198e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324254792 LenY= 11324075422 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) PT39538.800S 2023-01-11T23:53:02.000 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.255247 -0.210271 -0.125025 -0.211644 -0.417202 0.711730 0.613043 -0.841159 -0.274533 0.707403 -0.556315 -0.455699 -0.444785 -0.623652 -0.012655 0.368073 0.162178 0.154189 0.192515 0.162012 0.183692 0.178896 0.167831 0.174868 0.173187 0.162265 0.158697 0.157608 -0.00000 -14.34943 -14.31114 -14.30856 -10.28145 -10.22987 -10.22958 -10.22648 -10.17591 -10.17491 -10.17435 -10.16905 -10.16903 -10.16852 -10.16315 -10.16287 -1.01156 -0.93942 -0.89798 -0.85343 -0.80062 -0.75096 -0.74759 -0.73775 -0.70268 -0.65664 -0.62531 -0.60196 -0.58870 -0.54139 -0.53239 -0.50734 -0.48776 -0.47066 -0.46076 -0.44371 -0.43612 -0.42169 -0.42003 -0.41607 -0.41112 -0.40000 -0.39044 -0.38056 -0.37469 -0.36599 -0.34673 -0.33249 -0.31417 -0.30221 -0.27235 -0.26062 -0.25862 -0.21289 -0.04254 -0.02829 -0.01615 0.00361 0.01543 0.01593 0.02088 0.03126 0.03622 0.04019 0.04455 0.05136 0.05314 0.05856 0.06221 0.06993 0.07566 0.07751 0.08042 0.08189 0.08978 0.09645 0.10545 0.10993 0.11157 0.11555 0.12162 0.12881 0.13002 0.13181 0.13735 0.13870 0.14153 0.15195 0.15367 0.16281 0.16849 0.17329 0.17769 0.17784 0.17916 0.18401 0.19278 0.19407 0.19577 0.20188 0.20464 0.20772 0.21559 0.21605 0.21770 0.22268 0.22663 0.22880 0.23406 0.23614 0.24078 0.24136 0.24477 0.24854 0.25418 0.25552 0.26238 0.26333 0.26729 0.27489 0.27748 0.28194 0.28522 0.28960 0.29257 0.30167 0.31196 0.31485 0.32473 0.32899 0.33489 0.34155 0.34522 0.34828 0.35541 0.36190 0.37636 0.38599 0.39026 0.40397 0.41254 0.41588 0.43562 0.44045 0.45169 0.47259 0.48002 0.48469 0.49743 0.52818 0.53082 0.53691 0.54109 0.54660 0.55202 0.56284 0.57234 0.57399 0.57665 0.58261 0.59252 0.59542 0.60755 0.60862 0.60965 0.62025 0.62807 0.63752 0.64083 0.64602 0.65422 0.66535 0.67169 0.69194 0.69491 0.69822 0.71069 0.71250 0.71332 0.73094 0.73967 0.74438 0.75356 0.76042 0.77347 0.79922 0.81054 0.81353 0.82477 0.82850 0.83903 0.84683 0.86176 0.86856 0.87251 0.88209 0.89070 0.90143 0.90701 0.91692 0.92880 0.93538 0.93568 0.95954 0.96655 0.97737 0.98280 0.99832 1.00106 1.00733 1.02228 1.02607 1.03420 1.05481 1.07285 1.08186 1.08583 1.10409 1.11279 1.12001 1.13394 1.15798 1.16517 1.20176 1.20989 1.23898 1.24888 1.25601 1.32364 1.34101 1.37176 1.37240 1.38386 1.40100 1.41445 1.46054 1.46501 1.48422 1.49767 1.51019 1.51244 1.52314 1.53542 1.55676 1.56019 1.56279 1.56359 1.56737 1.57105 1.57446 1.59287 1.61663 1.62229 1.62828 1.64766 1.65959 1.66564 1.67254 1.69555 1.70011 1.72757 1.73413 1.74685 1.76133 1.78445 1.78538 1.79190 1.81728 1.82723 1.83316 1.83728 1.85496 1.87091 1.89557 1.92018 1.92658 1.93226 1.94850 1.95780 1.96514 1.96984 1.98211 2.00852 2.01174 2.02534 2.04502 2.06067 2.06414 2.07059 2.08414 2.15750 2.16610 2.17185 2.17852 2.21093 2.21621 2.23652 2.26179 2.29730 2.30669 2.33112 2.35353 2.35719 2.40006 2.40229 2.40725 2.42145 2.43597 2.43966 2.46177 2.47945 2.48802 2.51125 2.52628 2.52835 2.54672 2.56622 2.58182 2.60156 2.62185 2.63201 2.64090 2.64725 2.66694 2.67538 2.68602 2.70450 2.72777 2.73127 2.74742 2.75422 2.76628 2.77032 2.78095 2.78659 2.79410 2.79745 2.80866 2.83145 2.84251 2.85575 2.88087 2.90275 2.90922 2.91137 2.94433 2.95530 2.95699 2.98277 3.00453 3.01614 3.02692 3.06623 3.07965 3.11590 3.19650 3.22002 3.27613 3.29478 3.34888 3.37433 3.42623 3.45418 3.50725 3.52055 3.54091 3.56320 3.64688 3.69436 3.71695 3.79872 3.80019 3.82717 3.84097 3.90380 3.91351 3.93539 3.93919 3.95432 3.99109 4.02166 4.05955 4.15941 4.19367 4.25402 4.37772 4.43756 4.54844 4.77776 4.85330 4.94168 5.32632 5.33976 23.64142 23.75955 23.88997 23.92224 23.95667 23.96234 23.97046 24.02357 24.06545 24.10374 24.11449 24.19662 35.60489 35.70641 35.72313 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.253480 -0.218330 -0.125534 -0.236095 -0.363840 0.747774 0.567462 -0.868075 -0.333025 0.672984 -0.524291 -0.446105 -0.414907 -0.588695 -0.031606 0.365604 0.164018 0.156689 0.192666 0.180098 0.178551 0.169528 0.169834 0.177101 0.175241 0.164718 0.161534 0.160181 -0.00000 1.12840602e+00 2.44163930e-02 -1.09518151e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8681 0.0621 -0.0278 2.8689 -69.8859 -79.1834 -94.2198 5.4584 0.1368 0.5141 11.2104 1.9130 -13.1234 5.4584 0.1368 0.5141 47.0731 5.8790 -0.0091 -2.0754 -2.0308 -1.2620 15.7570 -0.7118 -0.3683 -2.0130 -3898.3443 -1076.2663 -123.0431 2.8825 7.2316 42.9369 3.6152 0.6289 -1.2251 -824.0397 -835.4494 -213.4812 4.9094 -0.3497 -5.4893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -629.5873704 3.917E-9 1.752E-5 8.3364981,1.4184409,-9.7549391,-4.0610766,0.1053075,0.3626916 C01 [X(C12H13N3)] 1.1281984 -0.0242061 0.0244681 0.000020266 -0.000003560 0.000012390 -0.000015302 0.000041307 -0.000021370 0.000053917 0.000006708 0.000001985 -0.000046046 -0.000046433 0.000008506 -0.000030611 0.000024162 0.000003274 0.000049770 -0.000001070 0.000010532 -0.000041371 0.000035486 0.000006510 -0.000009949 -0.000025590 -0.000007960 0.000047717 -0.000006978 0.000003187 -0.000009010 -0.000015708 0.000004086 -0.000001434 -0.000003063 -0.000031155 0.000006298 -0.000001490 0.000004588 -0.000026092 -0.000030227 0.000001519 0.000024961 -0.000010603 -0.000002882 -0.000009025 0.000029412 -0.000002218 -0.000002714 -0.000000970 -0.000002683 0.000001182 0.000003638 0.000008240 -0.000009168 -0.000003628 0.000001654 -0.000005047 0.000002768 -0.000009973 0.000003811 -0.000005140 0.000001666 -0.000001441 0.000007679 0.000002909 0.000001675 0.000001094 0.000004781 -0.000001289 0.000003599 0.000003419 -0.000001044 0.000000921 0.000001252 -0.000001143 0.000003179 0.000000209 0.000000765 -0.000000768 -0.000000882 -0.000000255 -0.000000370 -0.000003483 0.000000581 -0.000004355 0.000001899 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4846,1.0074,-.0222;.8986,-.8949,.0224;1.7713,1.3369,-.0004;.7659,.4355,-.0001;-1.7778,.4645,-.033;2.1549,-1.3761,.0452;3.0164,.8508,.0222;3.2558,-.5264,.0452;-2.8419,1.3852,.0272;-2.075,-.9051,-.1098;2.3041,-2.8676,.0715;4.1399,1.8441,.0194;-4.1606,.9493,.0125;-3.4055,-1.327,-.1227;-4.4564,-.4145,-.0619;-.4485,2.018,-.0106;4.2645,-.9167,.0631;-2.6234,2.4471,.086;-1.2739,-1.6243,-.1572;1.8057,-3.279,.9542;1.8242,-3.3085,-.8073;3.353,-3.1656,.0876;5.111,1.3494,.0605;4.0956,2.4583,-.8849;4.0495,2.5182,.8759;-4.9606,1.6797,.0605;-3.614,-2.3899,-.1822;-5.4851,-.755,-.0724; Gaussian 16 GINC-ESTREMERA APULGAR Optimization pyrimethanil CONF3 water EM64L-G16RevC.01 78 C1[X(C12H13N3)] 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4846,1.0074,-.0222;.8986,-.8949,.0224;1.7713,1.3369,-.0004;.7659,.4355,-.0001;-1.7778,.4645,-.033;2.1549,-1.3761,.0452;3.0164,.8508,.0222;3.2558,-.5264,.0452;-2.8419,1.3852,.0272;-2.075,-.9051,-.1098;2.3041,-2.8676,.0715;4.1399,1.8441,.0194;-4.1606,.9493,.0125;-3.4055,-1.327,-.1227;-4.4564,-.4145,-.0619;-.4485,2.018,-.0106;4.2645,-.9167,.0631;-2.6234,2.4471,.086;-1.2739,-1.6243,-.1572;1.8057,-3.279,.9542;1.8242,-3.3085,-.8073;3.353,-3.1656,.0876;5.111,1.3494,.0605;4.0956,2.4583,-.8849;4.0495,2.5182,.8759;-4.9606,1.6797,.0605;-3.614,-2.3899,-.1822;-5.4851,-.755,-.0724; Optimization pyrimethanil CONF3 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/water/CONF3/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 1 1 1 2 2 3 3 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 4 5 16 4 6 4 7 9 10 8 11 8 12 17 13 18 14 19 20 21 22 23 24 25 15 26 15 27 28 1.3753 1.4026 1.0112 1.3373 1.3454 1.3502 1.3369 1.4085 1.4035 1.3907 1.4992 1.3981 1.4996 1.0817 1.389 1.0857 1.3959 1.0776 1.094 1.094 1.0905 1.0905 1.094 1.0937 1.3975 1.0844 1.3931 1.0847 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 5 4 4 1 1 2 1 1 9 2 2 8 3 3 8 6 6 7 5 5 13 5 5 14 6 6 6 20 20 21 7 7 7 23 23 24 9 9 15 10 10 15 13 13 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 5 16 16 6 7 2 3 3 9 10 10 8 11 11 8 12 12 7 17 17 13 18 18 14 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 15 27 27 14 28 28 132.6482 112.5152 114.825 116.6642 116.793 120.2808 113.5409 126.1781 116.3056 124.9892 118.7028 121.3741 116.6842 121.9417 121.192 117.1916 121.6163 117.7985 121.1816 121.0199 120.7718 119.3167 119.9114 119.8232 119.7518 120.4249 110.0526 110.0652 111.5814 107.2635 108.8802 108.8868 111.5074 110.0616 110.1692 108.7776 108.8857 107.3313 120.5202 119.2457 120.2341 121.3719 118.6791 119.949 118.8099 120.5389 120.6511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 16 16 4 4 16 16 6 6 4 4 7 7 4 4 1 1 10 10 1 1 9 9 2 2 11 11 2 2 2 8 8 8 3 3 12 12 3 3 3 8 8 8 5 5 18 18 5 5 19 19 9 9 26 26 10 10 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 4 4 4 4 5 5 5 5 4 4 6 6 4 4 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 2 3 2 3 9 10 9 10 1 3 8 11 1 2 8 12 13 18 13 18 14 19 14 19 7 17 7 17 20 21 22 20 21 22 6 17 6 17 23 24 25 23 24 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 -0.334 179.8279 178.3324 -1.5056 176.2048 -4.3596 -2.4379 176.9977 -179.9015 -0.0854 0.0001 179.9526 179.9142 0.0875 -0.004 179.8858 179.5378 -0.48 0.065 -179.9529 -179.5306 0.5419 -0.1075 179.965 0.0728 -179.9751 -179.8771 0.075 -59.0833 58.9286 179.9311 120.8688 -121.1192 -0.1167 -0.0706 179.9772 -179.9555 0.0922 178.7832 -60.4036 57.7604 -1.3274 119.4858 -122.3502 0.0333 179.9617 -179.9487 -0.0203 0.0538 -179.9816 179.9808 -0.0546 -0.0879 179.9405 179.9845 0.0128 0.0446 -179.9838 -179.9196 0.052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00061 0.00142 0.00348 0.00887 0.01224 0.01582 0.01755 0.01818 0.01853 0.02045 0.02237 0.02265 0.02431 0.02503 0.02660 0.02686 0.02786 0.02829 0.02986 0.05291 0.05378 0.05388 0.05612 0.05628 0.10677 0.11094 0.11360 0.11919 0.12109 0.12197 0.12209 0.12581 0.13652 0.14027 0.14143 0.14618 0.14720 0.17064 0.17672 0.18922 0.19309 0.20034 0.20649 0.22015 0.22106 0.22495 0.24728 0.28473 0.31222 0.31783 0.32340 0.33199 0.33238 0.33520 0.33877 0.33888 0.34452 0.34505 0.35292 0.35533 0.35605 0.35823 0.36045 0.36310 0.36636 0.39764 0.41868 0.44143 0.45367 0.45786 0.46033 0.46437 0.49047 0.50048 0.51655 0.54786 0.60047 Angle between quadratic step and forces= 84.38 degrees. 1 2 3 0.00499654 0.00004151 0.00000000 0.00004025 0.00000007 0.00000007 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 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 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 2.59896 2.65049 1.91097 2.52704 2.54247 2.55156 2.52628 2.66161 2.65231 2.62805 2.83307 2.64194 2.83384 2.04418 2.62477 2.05163 2.63779 2.03636 2.06738 2.06738 2.06067 2.06083 2.06739 2.06687 2.64080 2.04924 2.63260 2.04979 2.04782 2.31515 1.96376 2.00407 2.03617 2.03842 2.09930 1.98166 2.20222 2.02992 2.18147 2.07176 2.11838 2.03652 2.12828 2.11520 2.04538 2.12261 2.05597 2.11502 2.11220 2.10787 2.08247 2.09285 2.09131 2.09006 2.10181 1.92078 1.92100 1.94746 1.87210 1.90032 1.90043 1.94617 1.92094 1.92281 1.89853 1.90041 1.87328 2.10347 2.08123 2.09848 2.11834 2.07134 2.09350 2.07362 2.10380 2.10576 -0.00583 3.13859 3.11249 -0.02628 3.07535 -0.07609 -0.04255 3.08919 -3.13987 -0.00149 0.00000 3.14077 3.14010 0.00153 -0.00007 3.13960 3.13353 -0.00838 0.00114 -3.14077 -3.13340 0.00946 -0.00188 3.14098 0.00127 -3.14116 -3.13945 0.00131 -1.03120 1.02850 3.14039 2.10956 -2.11393 -0.00204 -0.00123 3.14119 -3.14082 0.00161 3.12036 -1.05424 1.00811 -0.02317 2.08542 -2.13541 0.00058 3.14092 -3.14070 -0.00036 0.00094 -3.14127 3.14126 -0.00095 -0.00153 3.14055 3.14132 0.00022 0.00078 -3.14131 -3.14019 0.00091 -0.00000 0.00001 -0.00000 -0.00003 0.00003 0.00004 -0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00000 -0.00013 0.00014 0.00017 -0.00014 -0.00010 0.00004 -0.00011 0.00000 0.00012 0.00003 0.00000 0.00008 -0.00001 -0.00005 -0.00001 0.00004 -0.00004 0.00000 -0.00000 0.00019 -0.00019 -0.00008 -0.00000 0.00007 -0.00000 0.00000 0.00004 -0.00001 -0.00004 0.00003 0.00000 0.00011 -0.00008 -0.00003 0.00002 -0.00004 0.00002 -0.00002 -0.00005 0.00008 0.00002 0.00008 -0.00011 -0.00000 0.00004 -0.00004 -0.00001 0.00007 -0.00006 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00013 0.00014 0.00001 -0.00071 0.00067 -0.00063 0.00064 0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00127 0.00121 0.00040 0.00035 -0.00091 -0.00091 -0.00003 -0.00003 0.00075 0.00081 -0.00025 -0.00025 -0.00052 -0.00058 -0.00021 -0.00158 0.00010 0.00011 0.00010 0.00011 -0.00015 -0.00026 -0.00015 -0.00026 -0.00045 -0.00040 -0.00045 -0.00040 -0.00136 -0.00137 -0.00118 -0.00136 -0.00137 -0.00118 0.00069 0.00064 0.00212 0.00207 -0.01528 -0.01656 -0.01656 -0.01666 -0.01793 -0.01793 0.00002 0.00004 0.00002 0.00003 0.00008 0.00005 0.00019 0.00016 -0.00010 -0.00012 -0.00011 -0.00014 0.00005 0.00007 0.00008 0.00010 -0.00004 0.00003 -0.00000 -0.00013 0.00014 0.00017 -0.00014 -0.00010 0.00004 -0.00011 0.00000 0.00012 0.00003 0.00000 0.00008 -0.00001 -0.00005 -0.00001 0.00004 -0.00004 0.00000 -0.00000 0.00019 -0.00019 -0.00008 -0.00000 0.00007 -0.00000 0.00000 0.00004 -0.00002 -0.00004 0.00003 0.00000 0.00011 -0.00008 -0.00003 0.00002 -0.00004 0.00002 -0.00002 -0.00005 0.00008 0.00002 0.00008 -0.00011 -0.00000 0.00004 -0.00004 -0.00001 0.00007 -0.00006 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00013 0.00014 0.00001 -0.00071 0.00067 -0.00063 0.00064 0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00127 0.00121 0.00040 0.00035 -0.00091 -0.00091 -0.00003 -0.00003 0.00075 0.00081 -0.00025 -0.00025 -0.00052 -0.00058 -0.00021 -0.00158 0.00010 0.00011 0.00010 0.00011 -0.00015 -0.00026 -0.00015 -0.00026 -0.00045 -0.00040 -0.00045 -0.00040 -0.00136 -0.00137 -0.00118 -0.00136 -0.00137 -0.00118 0.00069 0.00064 0.00212 0.00207 -0.01528 -0.01656 -0.01656 -0.01666 -0.01793 -0.01793 0.00002 0.00004 0.00002 0.00003 0.00008 0.00005 0.00019 0.00016 -0.00010 -0.00012 -0.00011 -0.00014 0.00005 0.00007 0.00008 0.00010 2.59893 2.65052 1.91097 2.52691 2.54261 2.55172 2.52614 2.66151 2.65235 2.62794 2.83307 2.64206 2.83387 2.04418 2.62485 2.05162 2.63774 2.03635 2.06741 2.06734 2.06068 2.06083 2.06758 2.06668 2.64072 2.04924 2.63266 2.04979 2.04782 2.31519 1.96375 2.00403 2.03621 2.03842 2.09941 1.98158 2.20219 2.02993 2.18144 2.07177 2.11836 2.03647 2.12836 2.11522 2.04546 2.12250 2.05597 2.11505 2.11216 2.10786 2.08254 2.09279 2.09130 2.09007 2.10181 1.92076 1.92101 1.94747 1.87210 1.90018 1.90058 1.94618 1.92023 1.92348 1.89789 1.90106 1.87331 2.10348 2.08119 2.09852 2.11833 2.07137 2.09348 2.07363 2.10383 2.10573 -0.00456 3.13980 3.11289 -0.02593 3.07444 -0.07700 -0.04258 3.08916 -3.13913 -0.00068 -0.00025 3.14052 3.13958 0.00094 -0.00028 3.13802 3.13363 -0.00827 0.00124 -3.14066 -3.13355 0.00920 -0.00202 3.14072 0.00082 -3.14156 -3.13990 0.00091 -1.03256 1.02713 3.13921 2.10820 -2.11530 -0.00321 -0.00054 -3.14135 -3.13869 0.00368 3.10507 -1.07080 0.99155 -0.03983 2.06749 -2.15334 0.00060 3.14096 -3.14068 -0.00032 0.00101 -3.14123 3.14145 -0.00080 -0.00163 3.14043 3.14121 0.00009 0.00083 -3.14124 -3.14011 0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.031684 0.004997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.970459e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 423 A 408 A 408 644 423 53 53 904.9372020511 28 28 28 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 -0.0203217911 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.352541 0.000000 2.279905 2.396459 0.000000 1.375313 1.337251 1.350225 0.000000 1.402578 3.002379 3.654840 2.544104 0.000000 3.557071 1.345418 2.740364 2.283238 4.342758 0.000000 3.504811 2.744576 1.336851 2.288579 4.810057 2.387908 0.000000 4.043234 2.385889 2.382784 2.669569 5.130756 1.390705 1.398055 0.000000 2.387863 4.380725 4.613481 3.730837 1.408461 5.709019 5.882626 6.390318 0.000000 2.488936 2.976588 4.453323 3.143282 1.403540 4.258823 5.387315 5.346457 2.419194 0.000000 4.775157 2.422672 4.238758 3.644444 5.270278 1.499198 3.786391 2.527401 6.676105 4.802206 0.000000 4.699786 4.243601 2.422435 3.656244 6.076615 3.782962 1.499605 2.530118 6.996870 6.797044 5.056984 0.000000 3.676579 5.384861 5.944495 4.953244 2.432029 6.730015 7.177666 7.561801 1.388967 2.793413 7.507628 8.348585 0.000000 3.740517 4.328193 5.823243 4.530178 2.422189 5.563097 6.782696 6.711311 2.774280 1.395856 5.916995 8.185926 2.402078 0.000000 4.218800 5.377164 6.469494 5.291390 2.819255 6.681644 7.579609 7.713691 2.419411 2.431839 7.193039 8.888407 1.397450 1.393111 0.000000 1.011242 3.209525 2.321951 1.994801 2.044704 4.277926 3.656384 4.494310 2.475874 3.346578 5.608306 4.591839 3.862895 4.466024 4.688531 0.000000 5.124796 3.366177 3.361359 3.751302 6.198863 2.159165 2.164120 1.081733 7.469988 6.341863 2.765756 2.763897 8.629368 7.683203 8.736195 5.552493 0.000000 2.580405 4.855679 4.533514 3.942232 2.158681 6.119635 5.861672 6.588439 1.085678 3.402360 7.247521 6.790441 2.147524 3.859957 3.401525 2.218872 7.665372 0.000000 2.750878 2.298751 4.250450 2.903208 2.152262 3.443710 4.956359 4.665255 3.398500 1.077597 3.794823 6.431996 3.871000 2.152459 3.405953 3.737506 5.587795 4.296067 0.000000 4.957057 2.715648 4.713680 3.973584 5.275366 2.137568 4.403386 3.241277 6.649398 4.671975 1.094010 5.706861 7.373020 5.668017 6.960690 5.836982 3.524247 7.290969 3.668429 0.000000 4.957223 2.714789 4.715176 3.973512 5.273403 2.137727 4.405567 3.242820 6.670800 4.633194 1.094010 5.709151 7.390376 5.634212 6.955291 5.845584 3.526071 7.328370 3.585735 1.761843 0.000000 5.670368 3.344206 4.772990 4.434877 6.286200 2.153914 4.030982 2.641284 7.686983 5.883162 1.090462 5.071513 8.566839 7.007227 8.281086 6.428847 2.426711 8.198675 4.882999 1.777086 1.777160 0.000000 5.606634 4.773097 3.340288 4.440514 6.945992 4.020885 2.153425 2.638319 7.953004 7.533262 5.065791 1.090545 9.280295 8.929008 9.729349 5.599999 2.419043 7.811875 7.046804 5.757247 5.766433 4.845243 0.000000 4.881301 4.720958 2.728020 3.995080 6.260750 4.397021 2.138043 3.237033 7.078937 7.070268 5.699920 1.094015 8.440730 8.436535 9.058992 4.648316 3.509609 6.788717 6.784413 6.445290 6.198392 5.755374 1.776020 0.000000 4.862800 4.722903 2.711778 3.985785 6.245063 4.409703 2.139189 3.254179 7.035243 7.085171 5.718447 1.093741 8.403087 8.447461 9.045958 4.611738 3.536277 6.719799 6.823943 6.216758 6.460250 5.780282 1.776995 1.762398 0.000000 4.526977 6.400098 6.740894 5.860491 3.408235 7.743932 8.020088 8.507438 2.139373 3.877757 8.570594 9.102133 1.084411 3.390063 2.157530 4.525332 9.583535 2.460154 4.955353 8.436265 8.465742 9.622542 10.077018 9.138630 9.085699 0.000000 4.621708 4.758178 6.551514 5.215323 3.397211 5.861634 7.382808 7.121633 3.858933 2.139678 5.942769 8.836836 3.389154 1.084702 2.150841 5.429413 8.018773 4.944610 2.462214 5.608463 5.550531 7.015190 9.495570 9.134272 9.161713 4.293444 0.000000 5.302208 6.385937 7.552190 6.363787 3.902911 7.666029 8.652337 8.744624 3.402522 3.413569 8.071881 9.970165 2.160126 2.157394 1.083658 5.749800 9.751843 4.297441 4.300746 7.783294 7.777233 9.162270 10.803817 10.137736 10.125259 2.494122 2.487097 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5121,-1.024,.0146;.8712,.8786,-.0183;1.744,-1.3529,.0209;.7385,-.4518,.0061;-1.8054,-.4813,.0084;2.1275,1.36,-.0272;2.9892,-.8666,.0119;3.2285,.5106,-.0117;-2.8685,-1.4025,-.0622;-2.1038,.8884,.078;2.2768,2.8515,-.0557;4.1128,-1.8596,.0309;-4.1874,-.9668,-.0644;-3.4344,1.31,.0738;-4.4843,.3971,.0028;-.4756,-2.0346,.0061;4.2373,.901,-.0186;-2.6491,-2.4644,-.1156;-1.3035,1.6079,.1332;1.7889,3.2604,-.9454;1.7862,3.2945,.8161;3.3257,3.1496,-.0599;5.0842,-1.3648,.0002;4.0577,-2.4714,.9362;4.0328,-2.536,-.8249;-4.9866,-1.6976,-.1202;-3.6439,2.3729,.128;-5.5131,.7374,0; 1.3694854 0.3207475 0.2608245 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= 408 RedAO= T EigKep= 1.66D-06 NBF= 408 NBsUse= 407 1.00D-06 EigRej= 9.73D-07 NBFU= 407 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= 421 421 421 421 421 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -629.587370436314 -629.587370436 1 6.267655433223e+02 -3.273346770543e+03 1.112071596919e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324254792 LenY= 11324075422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8646 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3518952451. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 83436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.16D-14 1.15D-09 XBig12= 3.07D+02 1.29D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.16D-14 1.15D-09 XBig12= 3.92D+01 1.13D+00. 84 vectors produced by pass 2 Test12= 2.16D-14 1.15D-09 XBig12= 2.32D-01 5.85D-02. 84 vectors produced by pass 3 Test12= 2.16D-14 1.15D-09 XBig12= 7.24D-04 2.78D-03. 84 vectors produced by pass 4 Test12= 2.16D-14 1.15D-09 XBig12= 1.30D-06 9.43D-05. 75 vectors produced by pass 5 Test12= 2.16D-14 1.15D-09 XBig12= 2.09D-09 4.08D-06. 26 vectors produced by pass 6 Test12= 2.16D-14 1.15D-09 XBig12= 2.94D-12 1.29D-07. 3 vectors produced by pass 7 Test12= 2.16D-14 1.15D-09 XBig12= 3.84D-15 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.81D-15 Solved reduced A of dimension 524 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.250 -2.909 267.016 0.978 1.702 139.821 346.259 -3.660 286.271 1.150 2.164 146.734 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8271.299S 2023-01-12T00:10:46.000 -14.34943 -14.31114 -14.30856 -10.28145 -10.22987 -10.22958 -10.22648 -10.17591 -10.17491 -10.17435 -10.16905 -10.16903 -10.16852 -10.16315 -10.16287 -1.01156 -0.93942 -0.89798 -0.85343 -0.80062 -0.75096 -0.74759 -0.73775 -0.70268 -0.65664 -0.62531 -0.60196 -0.58870 -0.54139 -0.53239 -0.50734 -0.48776 -0.47066 -0.46076 -0.44371 -0.43612 -0.42169 -0.42003 -0.41607 -0.41112 -0.40000 -0.39044 -0.38056 -0.37469 -0.36599 -0.34673 -0.33249 -0.31417 -0.30221 -0.27235 -0.26062 -0.25862 -0.21289 -0.04254 -0.02829 -0.01615 0.00361 0.01543 0.01593 0.02088 0.03126 0.03622 0.04019 0.04455 0.05136 0.05314 0.05856 0.06221 0.06993 0.07566 0.07751 0.08042 0.08189 0.08978 0.09645 0.10545 0.10993 0.11157 0.11555 0.12162 0.12881 0.13002 0.13181 0.13735 0.13870 0.14153 0.15195 0.15367 0.16281 0.16849 0.17329 0.17769 0.17784 0.17916 0.18401 0.19278 0.19407 0.19577 0.20188 0.20464 0.20772 0.21559 0.21605 0.21770 0.22268 0.22663 0.22880 0.23406 0.23614 0.24078 0.24136 0.24477 0.24854 0.25418 0.25552 0.26238 0.26333 0.26729 0.27489 0.27748 0.28194 0.28522 0.28960 0.29257 0.30167 0.31196 0.31485 0.32473 0.32899 0.33489 0.34155 0.34522 0.34828 0.35541 0.36190 0.37636 0.38599 0.39026 0.40397 0.41254 0.41588 0.43562 0.44045 0.45169 0.47259 0.48002 0.48469 0.49743 0.52818 0.53082 0.53691 0.54109 0.54660 0.55202 0.56284 0.57234 0.57399 0.57665 0.58261 0.59252 0.59542 0.60755 0.60862 0.60965 0.62025 0.62807 0.63752 0.64083 0.64602 0.65422 0.66535 0.67169 0.69194 0.69491 0.69822 0.71069 0.71250 0.71332 0.73094 0.73967 0.74438 0.75356 0.76042 0.77347 0.79922 0.81054 0.81353 0.82477 0.82850 0.83903 0.84683 0.86176 0.86856 0.87251 0.88209 0.89070 0.90143 0.90701 0.91692 0.92880 0.93538 0.93568 0.95954 0.96655 0.97737 0.98280 0.99832 1.00106 1.00733 1.02228 1.02607 1.03420 1.05481 1.07285 1.08186 1.08583 1.10409 1.11279 1.12001 1.13394 1.15798 1.16517 1.20176 1.20989 1.23898 1.24888 1.25601 1.32364 1.34101 1.37176 1.37240 1.38386 1.40100 1.41445 1.46054 1.46501 1.48422 1.49767 1.51019 1.51244 1.52314 1.53542 1.55676 1.56019 1.56279 1.56359 1.56737 1.57105 1.57446 1.59287 1.61663 1.62229 1.62828 1.64766 1.65959 1.66564 1.67254 1.69555 1.70011 1.72757 1.73413 1.74685 1.76133 1.78445 1.78538 1.79190 1.81728 1.82723 1.83316 1.83728 1.85496 1.87091 1.89557 1.92018 1.92658 1.93226 1.94850 1.95780 1.96514 1.96984 1.98211 2.00852 2.01174 2.02534 2.04502 2.06067 2.06414 2.07059 2.08414 2.15750 2.16610 2.17185 2.17852 2.21093 2.21621 2.23652 2.26179 2.29730 2.30669 2.33112 2.35353 2.35719 2.40006 2.40229 2.40725 2.42145 2.43597 2.43966 2.46177 2.47945 2.48802 2.51125 2.52628 2.52835 2.54672 2.56622 2.58182 2.60156 2.62185 2.63201 2.64090 2.64725 2.66694 2.67538 2.68602 2.70450 2.72777 2.73127 2.74742 2.75422 2.76628 2.77032 2.78095 2.78659 2.79410 2.79745 2.80866 2.83145 2.84251 2.85575 2.88087 2.90275 2.90922 2.91137 2.94433 2.95530 2.95699 2.98277 3.00453 3.01614 3.02692 3.06623 3.07965 3.11590 3.19650 3.22002 3.27613 3.29478 3.34888 3.37433 3.42623 3.45418 3.50725 3.52055 3.54091 3.56320 3.64688 3.69436 3.71695 3.79872 3.80019 3.82717 3.84097 3.90380 3.91351 3.93539 3.93919 3.95432 3.99109 4.02166 4.05956 4.15941 4.19367 4.25402 4.37772 4.43756 4.54844 4.77776 4.85330 4.94168 5.32632 5.33976 23.64142 23.75955 23.88997 23.92224 23.95667 23.96234 23.97046 24.02357 24.06545 24.10374 24.11449 24.19662 35.60489 35.70641 35.72313 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.253480 -0.218330 -0.125534 -0.236095 -0.363840 0.747774 0.567462 -0.868075 -0.333025 0.672984 -0.524291 -0.446105 -0.414907 -0.588695 -0.031606 0.365604 0.164018 0.156689 0.192666 0.180098 0.178551 0.169528 0.169834 0.177101 0.175241 0.164718 0.161534 0.160181 -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 N N N C C C C C C C C C C C C 0.112124 -0.218330 -0.125534 -0.236095 -0.363840 0.747774 0.567462 -0.704057 -0.176336 0.865650 0.003886 0.076071 -0.250189 -0.427160 0.128575 -0.00000 1.12840541e+00 2.44172246e-02 -1.09519751e-02 3.54250455e+02 -2.90905877e+00 2.67015512e+02 9.78351770e-01 1.70160886e+00 1.39820675e+02 -9.2732 0.0003 0.0005 0.0008 3.7276 10.0432 23.7899 37.5946 48.8642 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6563 37.5442 48.8466 90.4664 99.5053 167.0081 177.5443 213.5725 245.8394 253.2928 270.6185 335.2559 417.7687 468.6608 515.2697 548.2184 549.4027 564.2518 573.1031 624.0736 632.8942 656.6656 703.5544 739.7870 764.3312 801.0170 840.6981 843.6904 846.5676 912.5617 972.6977 987.6890 988.2335 1001.1027 1008.0377 1012.3095 1043.0633 1049.0061 1051.2104 1058.7421 1087.4321 1119.1790 1177.3846 1201.4655 1208.5713 1240.6228 1269.7903 1323.6212 1356.3391 1360.9152 1385.2177 1397.1251 1406.6828 1452.2958 1460.1510 1460.8566 1465.3063 1469.5514 1486.3610 1521.9792 1556.3824 1582.7119 1610.1948 1627.4009 1638.2172 3033.0770 3033.9888 3088.4443 3090.7226 3122.6844 3124.2881 3161.5071 3169.0990 3178.3827 3192.8829 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -629.5873704 3.04E-9 1.752E-5 0.2283629 0.2419544 -629.3454161 -629.3444719 -629.40126 8.3365046,1.4184367,-9.7549412,-4.0610771,0.1053074,0.3626917 C01 [X(C12H13N3)] 1.1281978 -0.0242069 0.0244683 -3.6308075 0.1278263 -0.0419521 0.3500735 -0.5279746 0.0076309 -0.0383383 0.0158174 -0.4512326 -1.6098025 0.0606468 -0.0178903 1.2643037 -1.1467056 0.026593 -0.0363197 0.0136714 -0.402722 -2.3747392 0.3369569 -0.0278576 -0.4667142 -0.8452919 0.000838 -0.0217151 0.0101716 -0.4255702 3.6919874 -0.4696903 0.0503129 -1.421523 0.9887244 -0.0313938 0.0306187 -0.0198735 0.4162463 2.3852354 0.3734431 0.0203361 0.9513922 0.2345646 0.0174998 0.0002563 0.0088906 0.1369514 1.3753005 0.4548645 0.0092934 -0.2360097 1.355815 -0.0223582 0.0257933 -0.0157235 0.1069922 1.4126298 -0.2246494 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-0.0066296 -0.0008492 -0.0055417 0.2105391 354.2415323|2.9053849|267.0069367|1.6096397|2.0704787|139.8381736 0.000020273 -0.000003540 0.000012387 -0.000015293 0.000041306 -0.000021372 0.000053903 0.000006734 0.000001983 -0.000046005 -0.000046479 0.000008509 -0.000030686 0.000024131 0.000003274 0.000049764 -0.000001043 0.000010532 -0.000041345 0.000035475 0.000006511 -0.000009956 -0.000025618 -0.000007956 0.000047704 -0.000006987 0.000003186 -0.000008985 -0.000015715 0.000004085 -0.000001432 -0.000003059 -0.000031156 0.000006301 -0.000001483 0.000004587 -0.000026100 -0.000030266 0.000001517 0.000024940 -0.000010560 -0.000002879 -0.000009014 0.000029423 -0.000002217 -0.000002712 -0.000000951 -0.000002683 0.000001178 0.000003641 0.000008240 -0.000009165 -0.000003624 0.000001654 -0.000005046 0.000002770 -0.000009972 0.000003812 -0.000005138 0.000001664 -0.000001440 0.000007680 0.000002911 0.000001673 0.000001094 0.000004781 -0.000001290 0.000003598 0.000003419 -0.000001045 0.000000922 0.000001251 -0.000001144 0.000003179 0.000000210 0.000000770 -0.000000768 -0.000000883 -0.000000252 -0.000000370 -0.000003482 0.000000592 -0.000004352 0.000001900 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4846,1.0074,-.0222;.8986,-.8949,.0224;1.7713,1.3369,-.0004;.7659,.4355,-.0001;-1.7778,.4645,-.033;2.1549,-1.3761,.0452;3.0164,.8508,.0222;3.2558,-.5264,.0452;-2.8419,1.3852,.0272;-2.075,-.9051,-.1098;2.3041,-2.8676,.0715;4.1399,1.8441,.0194;-4.1606,.9493,.0125;-3.4055,-1.327,-.1227;-4.4564,-.4145,-.0619;-.4485,2.018,-.0106;4.2645,-.9167,.0631;-2.6234,2.4471,.086;-1.2739,-1.6243,-.1572;1.8057,-3.279,.9542;1.8242,-3.3085,-.8073;3.353,-3.1656,.0876;5.111,1.3494,.0605;4.0956,2.4583,-.8849;4.0495,2.5182,.8759;-4.9606,1.6797,.0605;-3.614,-2.3899,-.1822;-5.4851,-.755,-.0724; Gaussian 16 12-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C12H13N3)] 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4846,1.0074,-.0222;.8986,-.8949,.0224;1.7713,1.3369,-.0004;.7659,.4355,-.0001;-1.7778,.4645,-.033;2.1549,-1.3761,.0452;3.0164,.8508,.0222;3.2558,-.5264,.0452;-2.8419,1.3852,.0272;-2.075,-.9051,-.1098;2.3041,-2.8676,.0715;4.1399,1.8441,.0194;-4.1606,.9493,.0125;-3.4055,-1.327,-.1227;-4.4564,-.4145,-.0619;-.4485,2.018,-.0106;4.2645,-.9167,.0631;-2.6234,2.4471,.086;-1.2739,-1.6243,-.1572;1.8057,-3.279,.9542;1.8242,-3.3085,-.8073;3.353,-3.1656,.0876;5.111,1.3494,.0605;4.0956,2.4583,-.8849;4.0495,2.5182,.8759;-4.9606,1.6797,.0605;-3.614,-2.3899,-.1822;-5.4851,-.755,-.0724; oldchk=/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/water/CONF3/opt #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 pyrimethanil CONF3 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 423 A 408 A 408 644 423 53 53 904.9372020511 28 28 28 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 -0.0203217911 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.352541 0.000000 2.279905 2.396459 0.000000 1.375313 1.337251 1.350225 0.000000 1.402578 3.002379 3.654840 2.544104 0.000000 3.557071 1.345418 2.740364 2.283238 4.342758 0.000000 3.504811 2.744576 1.336851 2.288579 4.810057 2.387908 0.000000 4.043234 2.385889 2.382784 2.669569 5.130756 1.390705 1.398055 0.000000 2.387863 4.380725 4.613481 3.730837 1.408461 5.709019 5.882626 6.390318 0.000000 2.488936 2.976588 4.453323 3.143282 1.403540 4.258823 5.387315 5.346457 2.419194 0.000000 4.775157 2.422672 4.238758 3.644444 5.270278 1.499198 3.786391 2.527401 6.676105 4.802206 0.000000 4.699786 4.243601 2.422435 3.656244 6.076615 3.782962 1.499605 2.530118 6.996870 6.797044 5.056984 0.000000 3.676579 5.384861 5.944495 4.953244 2.432029 6.730015 7.177666 7.561801 1.388967 2.793413 7.507628 8.348585 0.000000 3.740517 4.328193 5.823243 4.530178 2.422189 5.563097 6.782696 6.711311 2.774280 1.395856 5.916995 8.185926 2.402078 0.000000 4.218800 5.377164 6.469494 5.291390 2.819255 6.681644 7.579609 7.713691 2.419411 2.431839 7.193039 8.888407 1.397450 1.393111 0.000000 1.011242 3.209525 2.321951 1.994801 2.044704 4.277926 3.656384 4.494310 2.475874 3.346578 5.608306 4.591839 3.862895 4.466024 4.688531 0.000000 5.124796 3.366177 3.361359 3.751302 6.198863 2.159165 2.164120 1.081733 7.469988 6.341863 2.765756 2.763897 8.629368 7.683203 8.736195 5.552493 0.000000 2.580405 4.855679 4.533514 3.942232 2.158681 6.119635 5.861672 6.588439 1.085678 3.402360 7.247521 6.790441 2.147524 3.859957 3.401525 2.218872 7.665372 0.000000 2.750878 2.298751 4.250450 2.903208 2.152262 3.443710 4.956359 4.665255 3.398500 1.077597 3.794823 6.431996 3.871000 2.152459 3.405953 3.737506 5.587795 4.296067 0.000000 4.957057 2.715648 4.713680 3.973584 5.275366 2.137568 4.403386 3.241277 6.649398 4.671975 1.094010 5.706861 7.373020 5.668017 6.960690 5.836982 3.524247 7.290969 3.668429 0.000000 4.957223 2.714789 4.715176 3.973512 5.273403 2.137727 4.405567 3.242820 6.670800 4.633194 1.094010 5.709151 7.390376 5.634212 6.955291 5.845584 3.526071 7.328370 3.585735 1.761843 0.000000 5.670368 3.344206 4.772990 4.434877 6.286200 2.153914 4.030982 2.641284 7.686983 5.883162 1.090462 5.071513 8.566839 7.007227 8.281086 6.428847 2.426711 8.198675 4.882999 1.777086 1.777160 0.000000 5.606634 4.773097 3.340288 4.440514 6.945992 4.020885 2.153425 2.638319 7.953004 7.533262 5.065791 1.090545 9.280295 8.929008 9.729349 5.599999 2.419043 7.811875 7.046804 5.757247 5.766433 4.845243 0.000000 4.881301 4.720958 2.728020 3.995080 6.260750 4.397021 2.138043 3.237033 7.078937 7.070268 5.699920 1.094015 8.440730 8.436535 9.058992 4.648316 3.509609 6.788717 6.784413 6.445290 6.198392 5.755374 1.776020 0.000000 4.862800 4.722903 2.711778 3.985785 6.245063 4.409703 2.139189 3.254179 7.035243 7.085171 5.718447 1.093741 8.403087 8.447461 9.045958 4.611738 3.536277 6.719799 6.823943 6.216758 6.460250 5.780282 1.776995 1.762398 0.000000 4.526977 6.400098 6.740894 5.860491 3.408235 7.743932 8.020088 8.507438 2.139373 3.877757 8.570594 9.102133 1.084411 3.390063 2.157530 4.525332 9.583535 2.460154 4.955353 8.436265 8.465742 9.622542 10.077018 9.138630 9.085699 0.000000 4.621708 4.758178 6.551514 5.215323 3.397211 5.861634 7.382808 7.121633 3.858933 2.139678 5.942769 8.836836 3.389154 1.084702 2.150841 5.429413 8.018773 4.944610 2.462214 5.608463 5.550531 7.015190 9.495570 9.134272 9.161713 4.293444 0.000000 5.302208 6.385937 7.552190 6.363787 3.902911 7.666029 8.652337 8.744624 3.402522 3.413569 8.071881 9.970165 2.160126 2.157394 1.083658 5.749800 9.751843 4.297441 4.300746 7.783294 7.777233 9.162270 10.803817 10.137736 10.125259 2.494122 2.487097 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5121,-1.024,.0146;.8712,.8786,-.0183;1.744,-1.3529,.0209;.7385,-.4518,.0061;-1.8054,-.4813,.0084;2.1275,1.36,-.0272;2.9892,-.8666,.0119;3.2285,.5106,-.0117;-2.8685,-1.4025,-.0622;-2.1038,.8884,.078;2.2768,2.8515,-.0557;4.1128,-1.8596,.0309;-4.1874,-.9668,-.0644;-3.4344,1.31,.0738;-4.4843,.3971,.0028;-.4756,-2.0346,.0061;4.2373,.901,-.0186;-2.6491,-2.4644,-.1156;-1.3035,1.6079,.1332;1.7889,3.2604,-.9454;1.7862,3.2945,.8161;3.3257,3.1496,-.0599;5.0842,-1.3648,.0002;4.0577,-2.4714,.9362;4.0328,-2.536,-.8249;-4.9866,-1.6976,-.1202;-3.6439,2.3729,.128;-5.5131,.7374,0; 1.3694854 0.3207475 0.2608245 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= 408 RedAO= T EigKep= 1.66D-06 NBF= 408 NBsUse= 407 1.00D-06 EigRej= 9.73D-07 NBFU= 407 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= 421 421 421 421 421 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -629.587370436391 -629.587370436 1 6.267655432903e+02 -3.273346770132e+03 1.112071596539e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324254792 LenY= 11324075422 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. PT121.900S 2023-01-12T00:11:03.000 -14.34943 -14.31114 -14.30856 -10.28145 -10.22987 -10.22958 -10.22648 -10.17591 -10.17491 -10.17435 -10.16905 -10.16903 -10.16852 -10.16315 -10.16287 -1.01156 -0.93942 -0.89798 -0.85343 -0.80062 -0.75096 -0.74759 -0.73775 -0.70268 -0.65664 -0.62531 -0.60196 -0.58870 -0.54139 -0.53239 -0.50734 -0.48776 -0.47066 -0.46076 -0.44371 -0.43612 -0.42169 -0.42003 -0.41607 -0.41112 -0.40000 -0.39044 -0.38056 -0.37469 -0.36599 -0.34673 -0.33249 -0.31417 -0.30221 -0.27235 -0.26062 -0.25862 -0.21289 -0.04254 -0.02829 -0.01615 0.00361 0.01543 0.01593 0.02088 0.03126 0.03622 0.04019 0.04455 0.05136 0.05314 0.05856 0.06221 0.06993 0.07566 0.07751 0.08042 0.08189 0.08978 0.09645 0.10545 0.10993 0.11157 0.11555 0.12162 0.12881 0.13002 0.13181 0.13735 0.13870 0.14153 0.15195 0.15367 0.16281 0.16849 0.17329 0.17769 0.17784 0.17916 0.18401 0.19278 0.19407 0.19577 0.20188 0.20464 0.20772 0.21559 0.21605 0.21770 0.22268 0.22663 0.22880 0.23406 0.23614 0.24078 0.24136 0.24477 0.24854 0.25418 0.25552 0.26238 0.26333 0.26729 0.27489 0.27748 0.28194 0.28522 0.28960 0.29257 0.30167 0.31196 0.31485 0.32473 0.32899 0.33489 0.34155 0.34522 0.34828 0.35541 0.36190 0.37636 0.38599 0.39026 0.40397 0.41254 0.41588 0.43562 0.44045 0.45169 0.47259 0.48002 0.48469 0.49743 0.52818 0.53082 0.53691 0.54109 0.54660 0.55202 0.56284 0.57234 0.57399 0.57665 0.58261 0.59252 0.59542 0.60755 0.60862 0.60965 0.62025 0.62807 0.63752 0.64083 0.64602 0.65422 0.66535 0.67169 0.69194 0.69491 0.69822 0.71069 0.71250 0.71332 0.73094 0.73967 0.74438 0.75356 0.76042 0.77347 0.79922 0.81054 0.81353 0.82477 0.82850 0.83903 0.84683 0.86176 0.86856 0.87251 0.88209 0.89070 0.90143 0.90701 0.91692 0.92880 0.93538 0.93568 0.95954 0.96655 0.97737 0.98280 0.99832 1.00106 1.00733 1.02228 1.02607 1.03420 1.05481 1.07285 1.08186 1.08583 1.10409 1.11279 1.12001 1.13394 1.15798 1.16517 1.20176 1.20989 1.23898 1.24888 1.25601 1.32364 1.34101 1.37176 1.37240 1.38386 1.40100 1.41445 1.46054 1.46501 1.48422 1.49767 1.51019 1.51244 1.52314 1.53542 1.55676 1.56019 1.56279 1.56359 1.56737 1.57105 1.57446 1.59287 1.61663 1.62229 1.62828 1.64766 1.65959 1.66564 1.67254 1.69555 1.70011 1.72757 1.73413 1.74685 1.76133 1.78445 1.78538 1.79190 1.81728 1.82723 1.83316 1.83728 1.85496 1.87091 1.89557 1.92018 1.92658 1.93226 1.94850 1.95780 1.96514 1.96984 1.98211 2.00852 2.01174 2.02534 2.04502 2.06067 2.06414 2.07059 2.08414 2.15750 2.16610 2.17185 2.17852 2.21093 2.21621 2.23652 2.26179 2.29730 2.30669 2.33112 2.35353 2.35719 2.40006 2.40229 2.40725 2.42145 2.43597 2.43966 2.46177 2.47945 2.48802 2.51125 2.52628 2.52835 2.54672 2.56622 2.58182 2.60156 2.62185 2.63201 2.64090 2.64725 2.66694 2.67538 2.68602 2.70450 2.72777 2.73127 2.74742 2.75422 2.76628 2.77032 2.78095 2.78659 2.79410 2.79745 2.80866 2.83145 2.84251 2.85575 2.88087 2.90275 2.90922 2.91137 2.94433 2.95530 2.95699 2.98277 3.00453 3.01614 3.02692 3.06623 3.07965 3.11590 3.19650 3.22002 3.27613 3.29478 3.34888 3.37433 3.42623 3.45418 3.50725 3.52055 3.54091 3.56320 3.64688 3.69436 3.71695 3.79872 3.80019 3.82717 3.84097 3.90380 3.91351 3.93539 3.93919 3.95432 3.99109 4.02166 4.05955 4.15941 4.19367 4.25402 4.37772 4.43756 4.54844 4.77776 4.85330 4.94168 5.32632 5.33976 23.64142 23.75955 23.88997 23.92224 23.95667 23.96234 23.97046 24.02357 24.06545 24.10374 24.11449 24.19662 35.60489 35.70641 35.72313 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.253480 -0.218330 -0.125534 -0.236095 -0.363840 0.747774 0.567462 -0.868075 -0.333025 0.672984 -0.524291 -0.446105 -0.414907 -0.588695 -0.031607 0.365604 0.164018 0.156689 0.192666 0.180098 0.178551 0.169528 0.169834 0.177101 0.175241 0.164718 0.161534 0.160181 -0.00000 2.8681 0.0621 -0.0278 2.8689 -69.8859 -79.1834 -94.2198 5.4584 0.1368 0.5141 11.2104 1.9130 -13.1234 5.4584 0.1368 0.5141 47.0731 5.8790 -0.0091 -2.0754 -2.0308 -1.2620 15.7570 -0.7118 -0.3683 -2.0130 -3898.3445 -1076.2663 -123.0431 2.8825 7.2316 42.9369 3.6152 0.6289 -1.2251 -824.0397 -835.4494 -213.4812 4.9094 -0.3497 -5.4893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-12T00:00:00.000 0 Wavefunction pyrimethanil CONF3water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-629.5873704 RMSD=3.184e-09 Dipole=1.1281987,-0.0242053,0.0244682 Quadrupole=8.3364929,1.4184438,-9.7549367,-4.0610757,0.1053073,0.3626917 PG=C01 [X(C12H13N3)] 0 -0.484618295 1.0074458694 -0.0221586994 0 0.8986300926 -0.8949446962 0.0223973342 0 1.7712562276 1.3368747746 -0.0004355676 0 0.7659396063 0.4355165296 -0.0000869458 0 -1.7777866657 0.4644691102 -0.0330028568 0 2.1548527226 -1.3761256311 0.0451562517 0 3.0164105211 0.850822164 0.0222187806 0 3.2557731781 -0.5263990421 0.0451531916 0 -2.8418882124 1.3852425599 0.0272156303 0 -2.0750050663 -0.9050905696 -0.1097706852 0 2.3041189739 -2.8676416437 0.0714772195 0 4.1399168277 1.8440693137 0.0193733183 0 -4.1605737624 0.9492600217 0.012469412 0 -3.4054943525 -1.3270438886 -0.1227103952 0 -4.4563638145 -0.414502081 -0.0618804347 0 -0.4485298507 2.0179779253 -0.0106242124 0 4.2644910538 -0.9166727434 0.0630862983 0 -2.6233686964 2.4470745115 0.0860352604 0 -1.2739385008 -1.6242981499 -0.1571737213 0 1.8056999774 -3.2789925699 0.9542152275 0 1.8242009275 -3.3084541151 -0.8072842635 0 3.3529745427 -3.1655533757 0.0875501476 0 5.1109653437 1.3494347768 0.0604705688 0 4.09555112 2.458261541 -0.8848774474 0 4.0494681768 2.5182012393 0.8758978138 0 -4.9606389058 1.6796933405 0.0605407985 0 -3.613979393 -2.3898592302 -0.1821698597 0 -5.4850702002 -0.7550417315 -0.0724366374 Gaussian 16 12-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C12H13N3)] 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4846,1.0074,-.0222;.8986,-.8949,.0224;1.7713,1.3369,-.0004;.7659,.4355,-.0001;-1.7778,.4645,-.033;2.1549,-1.3761,.0452;3.0164,.8508,.0222;3.2558,-.5264,.0452;-2.8419,1.3852,.0272;-2.075,-.9051,-.1098;2.3041,-2.8676,.0715;4.1399,1.8441,.0194;-4.1606,.9493,.0125;-3.4055,-1.327,-.1227;-4.4564,-.4145,-.0619;-.4485,2.018,-.0106;4.2645,-.9167,.0631;-2.6234,2.4471,.086;-1.2739,-1.6243,-.1572;1.8057,-3.279,.9542;1.8242,-3.3085,-.8073;3.353,-3.1656,.0876;5.111,1.3494,.0605;4.0956,2.4583,-.8849;4.0495,2.5182,.8759;-4.9606,1.6797,.0605;-3.614,-2.3899,-.1822;-5.4851,-.755,-.0724; oldchk=/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/water/CONF3/opt #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 pyrimethanil CONF3 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 423 A 408 A 408 644 423 53 53 904.9372020511 28 28 28 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 -0.0203217911 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.352541 0.000000 2.279905 2.396459 0.000000 1.375313 1.337251 1.350225 0.000000 1.402578 3.002379 3.654840 2.544104 0.000000 3.557071 1.345418 2.740364 2.283238 4.342758 0.000000 3.504811 2.744576 1.336851 2.288579 4.810057 2.387908 0.000000 4.043234 2.385889 2.382784 2.669569 5.130756 1.390705 1.398055 0.000000 2.387863 4.380725 4.613481 3.730837 1.408461 5.709019 5.882626 6.390318 0.000000 2.488936 2.976588 4.453323 3.143282 1.403540 4.258823 5.387315 5.346457 2.419194 0.000000 4.775157 2.422672 4.238758 3.644444 5.270278 1.499198 3.786391 2.527401 6.676105 4.802206 0.000000 4.699786 4.243601 2.422435 3.656244 6.076615 3.782962 1.499605 2.530118 6.996870 6.797044 5.056984 0.000000 3.676579 5.384861 5.944495 4.953244 2.432029 6.730015 7.177666 7.561801 1.388967 2.793413 7.507628 8.348585 0.000000 3.740517 4.328193 5.823243 4.530178 2.422189 5.563097 6.782696 6.711311 2.774280 1.395856 5.916995 8.185926 2.402078 0.000000 4.218800 5.377164 6.469494 5.291390 2.819255 6.681644 7.579609 7.713691 2.419411 2.431839 7.193039 8.888407 1.397450 1.393111 0.000000 1.011242 3.209525 2.321951 1.994801 2.044704 4.277926 3.656384 4.494310 2.475874 3.346578 5.608306 4.591839 3.862895 4.466024 4.688531 0.000000 5.124796 3.366177 3.361359 3.751302 6.198863 2.159165 2.164120 1.081733 7.469988 6.341863 2.765756 2.763897 8.629368 7.683203 8.736195 5.552493 0.000000 2.580405 4.855679 4.533514 3.942232 2.158681 6.119635 5.861672 6.588439 1.085678 3.402360 7.247521 6.790441 2.147524 3.859957 3.401525 2.218872 7.665372 0.000000 2.750878 2.298751 4.250450 2.903208 2.152262 3.443710 4.956359 4.665255 3.398500 1.077597 3.794823 6.431996 3.871000 2.152459 3.405953 3.737506 5.587795 4.296067 0.000000 4.957057 2.715648 4.713680 3.973584 5.275366 2.137568 4.403386 3.241277 6.649398 4.671975 1.094010 5.706861 7.373020 5.668017 6.960690 5.836982 3.524247 7.290969 3.668429 0.000000 4.957223 2.714789 4.715176 3.973512 5.273403 2.137727 4.405567 3.242820 6.670800 4.633194 1.094010 5.709151 7.390376 5.634212 6.955291 5.845584 3.526071 7.328370 3.585735 1.761843 0.000000 5.670368 3.344206 4.772990 4.434877 6.286200 2.153914 4.030982 2.641284 7.686983 5.883162 1.090462 5.071513 8.566839 7.007227 8.281086 6.428847 2.426711 8.198675 4.882999 1.777086 1.777160 0.000000 5.606634 4.773097 3.340288 4.440514 6.945992 4.020885 2.153425 2.638319 7.953004 7.533262 5.065791 1.090545 9.280295 8.929008 9.729349 5.599999 2.419043 7.811875 7.046804 5.757247 5.766433 4.845243 0.000000 4.881301 4.720958 2.728020 3.995080 6.260750 4.397021 2.138043 3.237033 7.078937 7.070268 5.699920 1.094015 8.440730 8.436535 9.058992 4.648316 3.509609 6.788717 6.784413 6.445290 6.198392 5.755374 1.776020 0.000000 4.862800 4.722903 2.711778 3.985785 6.245063 4.409703 2.139189 3.254179 7.035243 7.085171 5.718447 1.093741 8.403087 8.447461 9.045958 4.611738 3.536277 6.719799 6.823943 6.216758 6.460250 5.780282 1.776995 1.762398 0.000000 4.526977 6.400098 6.740894 5.860491 3.408235 7.743932 8.020088 8.507438 2.139373 3.877757 8.570594 9.102133 1.084411 3.390063 2.157530 4.525332 9.583535 2.460154 4.955353 8.436265 8.465742 9.622542 10.077018 9.138630 9.085699 0.000000 4.621708 4.758178 6.551514 5.215323 3.397211 5.861634 7.382808 7.121633 3.858933 2.139678 5.942769 8.836836 3.389154 1.084702 2.150841 5.429413 8.018773 4.944610 2.462214 5.608463 5.550531 7.015190 9.495570 9.134272 9.161713 4.293444 0.000000 5.302208 6.385937 7.552190 6.363787 3.902911 7.666029 8.652337 8.744624 3.402522 3.413569 8.071881 9.970165 2.160126 2.157394 1.083658 5.749800 9.751843 4.297441 4.300746 7.783294 7.777233 9.162270 10.803817 10.137736 10.125259 2.494122 2.487097 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5121,-1.024,.0146;.8712,.8786,-.0183;1.744,-1.3529,.0209;.7385,-.4518,.0061;-1.8054,-.4813,.0084;2.1275,1.36,-.0272;2.9892,-.8666,.0119;3.2285,.5106,-.0117;-2.8685,-1.4025,-.0622;-2.1038,.8884,.078;2.2768,2.8515,-.0557;4.1128,-1.8596,.0309;-4.1874,-.9668,-.0644;-3.4344,1.31,.0738;-4.4843,.3971,.0028;-.4756,-2.0346,.0061;4.2373,.901,-.0186;-2.6491,-2.4644,-.1156;-1.3035,1.6079,.1332;1.7889,3.2604,-.9454;1.7862,3.2945,.8161;3.3257,3.1496,-.0599;5.0842,-1.3648,.0002;4.0577,-2.4714,.9362;4.0328,-2.536,-.8249;-4.9866,-1.6976,-.1202;-3.6439,2.3729,.128;-5.5131,.7374,0; 1.3694854 0.3207475 0.2608245 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= 408 RedAO= T EigKep= 1.66D-06 NBF= 408 NBsUse= 407 1.00D-06 EigRej= 9.73D-07 NBFU= 407 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= 421 421 421 421 421 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -629.587370436392 -629.587370436 1 6.267655432903e+02 -3.273346770132e+03 1.112071596539e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324254792 LenY= 11324075422 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 3.9626 312.88 0.0362 0.000 53 54 0.70129 -629.441746985 2 Singlet-A 4.4880 276.26 0.7701 0.000 53 55 0.69354 3 Singlet-A 4.5835 270.50 0.0057 0.000 51 54 0.22007 52 54 0.66597 4 Singlet-A 4.6305 267.76 0.0648 0.000 51 55 -0.19100 53 56 0.66052 5 Singlet-A 5.1438 241.04 0.0010 0.000 51 55 0.21165 52 55 0.65001 52 58 0.14714 6 Singlet-A 5.1589 240.33 0.0001 0.000 53 57 0.68700 7 Singlet-A 5.4040 229.43 0.0588 0.000 51 54 0.66493 52 54 -0.21926 8 Singlet-A 5.5892 221.83 0.0001 0.000 53 58 -0.11930 53 59 0.68040 9 Singlet-A 5.6051 221.20 0.1230 0.000 49 55 0.19786 50 54 0.66121 10 Singlet-A 5.6534 219.31 0.0091 0.000 50 55 -0.12229 50 56 -0.13286 51 55 -0.33212 51 56 -0.16553 52 55 0.10139 53 56 -0.12634 53 58 0.52030 PT4042.900S 2023-01-12T00:19:30.000 -14.34943 -14.31114 -14.30856 -10.28145 -10.22987 -10.22958 -10.22648 -10.17591 -10.17491 -10.17435 -10.16905 -10.16903 -10.16852 -10.16315 -10.16287 -1.01156 -0.93942 -0.89798 -0.85343 -0.80062 -0.75096 -0.74759 -0.73775 -0.70268 -0.65664 -0.62531 -0.60196 -0.58870 -0.54139 -0.53239 -0.50734 -0.48776 -0.47066 -0.46076 -0.44371 -0.43612 -0.42169 -0.42003 -0.41607 -0.41112 -0.40000 -0.39044 -0.38056 -0.37469 -0.36599 -0.34673 -0.33249 -0.31417 -0.30221 -0.27235 -0.26062 -0.25862 -0.21289 -0.04254 -0.02829 -0.01615 0.00361 0.01543 0.01593 0.02088 0.03126 0.03622 0.04019 0.04455 0.05136 0.05314 0.05856 0.06221 0.06993 0.07566 0.07751 0.08042 0.08189 0.08978 0.09645 0.10545 0.10993 0.11157 0.11555 0.12162 0.12881 0.13002 0.13181 0.13735 0.13870 0.14153 0.15195 0.15367 0.16281 0.16849 0.17329 0.17769 0.17784 0.17916 0.18401 0.19278 0.19407 0.19577 0.20188 0.20464 0.20772 0.21559 0.21605 0.21770 0.22268 0.22663 0.22880 0.23406 0.23614 0.24078 0.24136 0.24477 0.24854 0.25418 0.25552 0.26238 0.26333 0.26729 0.27489 0.27748 0.28194 0.28522 0.28960 0.29257 0.30167 0.31196 0.31485 0.32473 0.32899 0.33489 0.34155 0.34522 0.34828 0.35541 0.36190 0.37636 0.38599 0.39026 0.40397 0.41254 0.41588 0.43562 0.44045 0.45169 0.47259 0.48002 0.48469 0.49743 0.52818 0.53082 0.53691 0.54109 0.54660 0.55202 0.56284 0.57234 0.57399 0.57665 0.58261 0.59252 0.59542 0.60755 0.60862 0.60965 0.62025 0.62807 0.63752 0.64083 0.64602 0.65422 0.66535 0.67169 0.69194 0.69491 0.69822 0.71069 0.71250 0.71332 0.73094 0.73967 0.74438 0.75356 0.76042 0.77347 0.79922 0.81054 0.81353 0.82477 0.82850 0.83903 0.84683 0.86176 0.86856 0.87251 0.88209 0.89070 0.90143 0.90701 0.91692 0.92880 0.93538 0.93568 0.95954 0.96655 0.97737 0.98280 0.99832 1.00106 1.00733 1.02228 1.02607 1.03420 1.05481 1.07285 1.08186 1.08583 1.10409 1.11279 1.12001 1.13394 1.15798 1.16517 1.20176 1.20989 1.23898 1.24888 1.25601 1.32364 1.34101 1.37176 1.37240 1.38386 1.40100 1.41445 1.46054 1.46501 1.48422 1.49767 1.51019 1.51244 1.52314 1.53542 1.55676 1.56019 1.56279 1.56359 1.56737 1.57105 1.57446 1.59287 1.61663 1.62229 1.62828 1.64766 1.65959 1.66564 1.67254 1.69555 1.70011 1.72757 1.73413 1.74685 1.76133 1.78445 1.78538 1.79190 1.81728 1.82723 1.83316 1.83728 1.85496 1.87091 1.89557 1.92018 1.92658 1.93226 1.94850 1.95780 1.96514 1.96984 1.98211 2.00852 2.01174 2.02534 2.04502 2.06067 2.06414 2.07059 2.08414 2.15750 2.16610 2.17185 2.17852 2.21093 2.21621 2.23652 2.26179 2.29730 2.30669 2.33112 2.35353 2.35719 2.40006 2.40229 2.40725 2.42145 2.43597 2.43966 2.46177 2.47945 2.48802 2.51125 2.52628 2.52835 2.54672 2.56622 2.58182 2.60156 2.62185 2.63201 2.64090 2.64725 2.66694 2.67538 2.68602 2.70450 2.72777 2.73127 2.74742 2.75422 2.76628 2.77032 2.78095 2.78659 2.79410 2.79745 2.80866 2.83145 2.84251 2.85575 2.88087 2.90275 2.90922 2.91137 2.94433 2.95530 2.95699 2.98277 3.00453 3.01614 3.02692 3.06623 3.07965 3.11590 3.19650 3.22002 3.27613 3.29478 3.34888 3.37433 3.42623 3.45418 3.50725 3.52055 3.54091 3.56320 3.64688 3.69436 3.71695 3.79872 3.80019 3.82717 3.84097 3.90380 3.91351 3.93539 3.93919 3.95432 3.99109 4.02166 4.05955 4.15941 4.19367 4.25402 4.37772 4.43756 4.54844 4.77776 4.85330 4.94168 5.32632 5.33976 23.64142 23.75955 23.88997 23.92224 23.95667 23.96234 23.97046 24.02357 24.06545 24.10374 24.11449 24.19662 35.60489 35.70641 35.72313 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.253480 -0.218330 -0.125534 -0.236095 -0.363840 0.747774 0.567462 -0.868075 -0.333025 0.672984 -0.524291 -0.446105 -0.414907 -0.588695 -0.031607 0.365604 0.164018 0.156689 0.192666 0.180098 0.178551 0.169528 0.169834 0.177101 0.175241 0.164718 0.161534 0.160181 -0.00000 2.8681 0.0621 -0.0278 2.8689 -69.8859 -79.1834 -94.2198 5.4584 0.1368 0.5141 11.2104 1.9130 -13.1234 5.4584 0.1368 0.5141 47.0731 5.8790 -0.0091 -2.0754 -2.0308 -1.2620 15.7570 -0.7118 -0.3683 -2.0130 -3898.3445 -1076.2663 -123.0431 2.8825 7.2316 42.9369 3.6152 0.6289 -1.2251 -824.0397 -835.4494 -213.4812 4.9094 -0.3497 -5.4893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-12T00:00:00.000 0 Electronicspectrum pyrimethanil CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-629.5873704 RMSD=3.329e-09 PG=C01 [X(C12H13N3)] 0 -0.484618295 1.0074458694 -0.0221586994 0 0.8986300926 -0.8949446962 0.0223973342 0 1.7712562276 1.3368747746 -0.0004355676 0 0.7659396063 0.4355165296 -0.0000869458 0 -1.7777866657 0.4644691102 -0.0330028568 0 2.1548527226 -1.3761256311 0.0451562517 0 3.0164105211 0.850822164 0.0222187806 0 3.2557731781 -0.5263990421 0.0451531916 0 -2.8418882124 1.3852425599 0.0272156303 0 -2.0750050663 -0.9050905696 -0.1097706852 0 2.3041189739 -2.8676416437 0.0714772195 0 4.1399168277 1.8440693137 0.0193733183 0 -4.1605737624 0.9492600217 0.012469412 0 -3.4054943525 -1.3270438886 -0.1227103952 0 -4.4563638145 -0.414502081 -0.0618804347 0 -0.4485298507 2.0179779253 -0.0106242124 0 4.2644910538 -0.9166727434 0.0630862983 0 -2.6233686964 2.4470745115 0.0860352604 0 -1.2739385008 -1.6242981499 -0.1571737213 0 1.8056999774 -3.2789925699 0.9542152275 0 1.8242009275 -3.3084541151 -0.8072842635 0 3.3529745427 -3.1655533757 0.0875501476 0 5.1109653437 1.3494347768 0.0604705688 0 4.09555112 2.458261541 -0.8848774474 0 4.0494681768 2.5182012393 0.8758978138 0 -4.9606389058 1.6796933405 0.0605407985 0 -3.613979393 -2.3898592302 -0.1821698597 0 -5.4850702002 -0.7550417315 -0.0724366374 Gaussian 16 12-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C12H13N3)] 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4846,1.0074,-.0222;.8986,-.8949,.0224;1.7713,1.3369,-.0004;.7659,.4355,-.0001;-1.7778,.4645,-.033;2.1549,-1.3761,.0452;3.0164,.8508,.0222;3.2558,-.5264,.0452;-2.8419,1.3852,.0272;-2.075,-.9051,-.1098;2.3041,-2.8676,.0715;4.1399,1.8441,.0194;-4.1606,.9493,.0125;-3.4055,-1.327,-.1227;-4.4564,-.4145,-.0619;-.4485,2.018,-.0106;4.2645,-.9167,.0631;-2.6234,2.4471,.086;-1.2739,-1.6243,-.1572;1.8057,-3.279,.9542;1.8242,-3.3085,-.8073;3.353,-3.1656,.0876;5.111,1.3494,.0605;4.0956,2.4583,-.8849;4.0495,2.5182,.8759;-4.9606,1.6797,.0605;-3.614,-2.3899,-.1822;-5.4851,-.755,-.0724; oldchk=/home/apulgar/almacen/pesticidas/D/pyrimethanil/gaussian/water/CONF3/opt #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 pyrimethanil CONF3 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 792 A 702 A 702 1013 792 53 53 904.9372020511 28 28 28 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 -0.0203217911 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.352541 0.000000 2.279905 2.396459 0.000000 1.375313 1.337251 1.350225 0.000000 1.402578 3.002379 3.654840 2.544104 0.000000 3.557071 1.345418 2.740364 2.283238 4.342758 0.000000 3.504811 2.744576 1.336851 2.288579 4.810057 2.387908 0.000000 4.043234 2.385889 2.382784 2.669569 5.130756 1.390705 1.398055 0.000000 2.387863 4.380725 4.613481 3.730837 1.408461 5.709019 5.882626 6.390318 0.000000 2.488936 2.976588 4.453323 3.143282 1.403540 4.258823 5.387315 5.346457 2.419194 0.000000 4.775157 2.422672 4.238758 3.644444 5.270278 1.499198 3.786391 2.527401 6.676105 4.802206 0.000000 4.699786 4.243601 2.422435 3.656244 6.076615 3.782962 1.499605 2.530118 6.996870 6.797044 5.056984 0.000000 3.676579 5.384861 5.944495 4.953244 2.432029 6.730015 7.177666 7.561801 1.388967 2.793413 7.507628 8.348585 0.000000 3.740517 4.328193 5.823243 4.530178 2.422189 5.563097 6.782696 6.711311 2.774280 1.395856 5.916995 8.185926 2.402078 0.000000 4.218800 5.377164 6.469494 5.291390 2.819255 6.681644 7.579609 7.713691 2.419411 2.431839 7.193039 8.888407 1.397450 1.393111 0.000000 1.011242 3.209525 2.321951 1.994801 2.044704 4.277926 3.656384 4.494310 2.475874 3.346578 5.608306 4.591839 3.862895 4.466024 4.688531 0.000000 5.124796 3.366177 3.361359 3.751302 6.198863 2.159165 2.164120 1.081733 7.469988 6.341863 2.765756 2.763897 8.629368 7.683203 8.736195 5.552493 0.000000 2.580405 4.855679 4.533514 3.942232 2.158681 6.119635 5.861672 6.588439 1.085678 3.402360 7.247521 6.790441 2.147524 3.859957 3.401525 2.218872 7.665372 0.000000 2.750878 2.298751 4.250450 2.903208 2.152262 3.443710 4.956359 4.665255 3.398500 1.077597 3.794823 6.431996 3.871000 2.152459 3.405953 3.737506 5.587795 4.296067 0.000000 4.957057 2.715648 4.713680 3.973584 5.275366 2.137568 4.403386 3.241277 6.649398 4.671975 1.094010 5.706861 7.373020 5.668017 6.960690 5.836982 3.524247 7.290969 3.668429 0.000000 4.957223 2.714789 4.715176 3.973512 5.273403 2.137727 4.405567 3.242820 6.670800 4.633194 1.094010 5.709151 7.390376 5.634212 6.955291 5.845584 3.526071 7.328370 3.585735 1.761843 0.000000 5.670368 3.344206 4.772990 4.434877 6.286200 2.153914 4.030982 2.641284 7.686983 5.883162 1.090462 5.071513 8.566839 7.007227 8.281086 6.428847 2.426711 8.198675 4.882999 1.777086 1.777160 0.000000 5.606634 4.773097 3.340288 4.440514 6.945992 4.020885 2.153425 2.638319 7.953004 7.533262 5.065791 1.090545 9.280295 8.929008 9.729349 5.599999 2.419043 7.811875 7.046804 5.757247 5.766433 4.845243 0.000000 4.881301 4.720958 2.728020 3.995080 6.260750 4.397021 2.138043 3.237033 7.078937 7.070268 5.699920 1.094015 8.440730 8.436535 9.058992 4.648316 3.509609 6.788717 6.784413 6.445290 6.198392 5.755374 1.776020 0.000000 4.862800 4.722903 2.711778 3.985785 6.245063 4.409703 2.139189 3.254179 7.035243 7.085171 5.718447 1.093741 8.403087 8.447461 9.045958 4.611738 3.536277 6.719799 6.823943 6.216758 6.460250 5.780282 1.776995 1.762398 0.000000 4.526977 6.400098 6.740894 5.860491 3.408235 7.743932 8.020088 8.507438 2.139373 3.877757 8.570594 9.102133 1.084411 3.390063 2.157530 4.525332 9.583535 2.460154 4.955353 8.436265 8.465742 9.622542 10.077018 9.138630 9.085699 0.000000 4.621708 4.758178 6.551514 5.215323 3.397211 5.861634 7.382808 7.121633 3.858933 2.139678 5.942769 8.836836 3.389154 1.084702 2.150841 5.429413 8.018773 4.944610 2.462214 5.608463 5.550531 7.015190 9.495570 9.134272 9.161713 4.293444 0.000000 5.302208 6.385937 7.552190 6.363787 3.902911 7.666029 8.652337 8.744624 3.402522 3.413569 8.071881 9.970165 2.160126 2.157394 1.083658 5.749800 9.751843 4.297441 4.300746 7.783294 7.777233 9.162270 10.803817 10.137736 10.125259 2.494122 2.487097 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nN0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5121,-1.024,.0146;.8712,.8786,-.0183;1.744,-1.3529,.0209;.7385,-.4518,.0061;-1.8054,-.4813,.0084;2.1275,1.36,-.0272;2.9892,-.8666,.0119;3.2285,.5106,-.0117;-2.8685,-1.4025,-.0622;-2.1038,.8884,.078;2.2768,2.8515,-.0557;4.1128,-1.8596,.0309;-4.1874,-.9668,-.0644;-3.4344,1.31,.0738;-4.4843,.3971,.0028;-.4756,-2.0346,.0061;4.2373,.901,-.0186;-2.6491,-2.4644,-.1156;-1.3035,1.6079,.1332;1.7889,3.2604,-.9454;1.7862,3.2945,.8161;3.3257,3.1496,-.0599;5.0842,-1.3648,.0002;4.0577,-2.4714,.9362;4.0328,-2.536,-.8249;-4.9866,-1.6976,-.1202;-3.6439,2.3729,.128;-5.5131,.7374,0; 1.3694854 0.3207475 0.2608245 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= 702 RedAO= T EigKep= 1.22D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 7.29D-07 NBFU= 701 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= 781 781 781 781 781 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -629.591337890902 -629.631022516532 -0.039684625631 -629.631062778715 -0.000040262183 -629.631183249610 -0.000120470895 -629.631185940496 -0.000002690885 -629.631186801206 -0.000000860711 -629.631186819337 -0.000000018131 -629.631186826414 -0.000000007077 -629.631186826605 -0.000000000191 -629.631186826706 -0.000000000102 -629.631186827 10 6.265771413433e+02 -3.273388237686e+03 1.112257649650e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323352604 LenY= 11322724548 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. PT3303.700S 2023-01-12T00:26:25.000 -14.34797 -14.30942 -14.30678 -10.27863 -10.22786 -10.22750 -10.22469 -10.17455 -10.17360 -10.17294 -10.16766 -10.16716 -10.16696 -10.16171 -10.16142 -1.00827 -0.93680 -0.89491 -0.85151 -0.79842 -0.74947 -0.74596 -0.73616 -0.70123 -0.65446 -0.62351 -0.60023 -0.58698 -0.53962 -0.53031 -0.50549 -0.48637 -0.46903 -0.46005 -0.44215 -0.43484 -0.42048 -0.41960 -0.41575 -0.41000 -0.39871 -0.38959 -0.38031 -0.37373 -0.36478 -0.34556 -0.33227 -0.31308 -0.30139 -0.27165 -0.26034 -0.25774 -0.21257 -0.04219 -0.02803 -0.01651 0.00214 0.01428 0.01541 0.01964 0.02966 0.03442 0.03884 0.04300 0.04961 0.05132 0.05689 0.06111 0.06837 0.07392 0.07590 0.07916 0.08096 0.08876 0.09484 0.10495 0.10825 0.10963 0.11467 0.11952 0.12703 0.12816 0.13102 0.13577 0.13608 0.13943 0.14921 0.15157 0.15954 0.16412 0.16921 0.17256 0.17391 0.17513 0.18083 0.18732 0.19054 0.19117 0.19511 0.19788 0.20009 0.20920 0.21139 0.21280 0.21522 0.21965 0.22092 0.22575 0.22838 0.23336 0.23373 0.23656 0.24115 0.24727 0.25169 0.25397 0.25404 0.25925 0.26465 0.26688 0.26825 0.27178 0.27631 0.28152 0.29168 0.29978 0.30172 0.31317 0.31694 0.32171 0.32271 0.33006 0.33061 0.33241 0.33505 0.33689 0.34180 0.34769 0.34957 0.35374 0.36423 0.37072 0.37666 0.38259 0.39090 0.40174 0.41270 0.41945 0.42419 0.42798 0.43288 0.44010 0.44175 0.44521 0.45534 0.45890 0.46018 0.46952 0.47889 0.49064 0.49309 0.49668 0.50283 0.51144 0.51922 0.52689 0.53214 0.53397 0.54070 0.54768 0.55199 0.55627 0.55723 0.56362 0.56668 0.57488 0.58041 0.58391 0.58663 0.59011 0.59213 0.59917 0.60203 0.61287 0.61566 0.61772 0.62070 0.62912 0.63176 0.63452 0.63831 0.64423 0.65114 0.65380 0.65798 0.66535 0.66820 0.67741 0.68261 0.68521 0.68933 0.69297 0.69967 0.70691 0.70984 0.71746 0.72254 0.72693 0.72803 0.73641 0.74172 0.74571 0.75290 0.75506 0.75890 0.76823 0.77433 0.77792 0.78726 0.79269 0.79435 0.79962 0.81982 0.82732 0.83442 0.83880 0.84210 0.85089 0.88246 0.88847 0.89088 0.90063 0.90167 0.90839 0.91071 0.92403 0.94179 0.95384 0.95628 0.96258 0.96559 0.97455 0.97917 0.99161 1.00432 1.01111 1.01566 1.03028 1.03447 1.04703 1.05330 1.05838 1.06696 1.07739 1.09031 1.09664 1.10832 1.11573 1.12215 1.12679 1.13553 1.14260 1.14737 1.15323 1.15607 1.17064 1.17885 1.18084 1.18679 1.18824 1.19317 1.19922 1.20471 1.21227 1.22442 1.24828 1.24901 1.25667 1.25734 1.25965 1.26603 1.27298 1.27590 1.27874 1.28890 1.29397 1.29866 1.30299 1.30911 1.32176 1.32273 1.33568 1.33744 1.33859 1.35511 1.36697 1.37487 1.38125 1.38631 1.39135 1.39865 1.40203 1.40712 1.41555 1.43104 1.43471 1.44114 1.44826 1.46081 1.46868 1.46956 1.48282 1.48789 1.50236 1.50860 1.51184 1.51256 1.53425 1.53879 1.54763 1.55226 1.55783 1.56335 1.58070 1.59500 1.60679 1.61337 1.62725 1.63276 1.65330 1.66070 1.66557 1.67461 1.70117 1.71465 1.72250 1.73319 1.74017 1.76004 1.78304 1.80744 1.82030 1.82439 1.83764 1.86052 1.87100 1.88177 1.89025 1.89749 1.91829 1.92066 1.93289 1.94113 1.94721 1.96938 1.98151 1.99234 2.01206 2.01640 2.02316 2.02688 2.03266 2.04483 2.06250 2.07588 2.07979 2.09791 2.10677 2.11416 2.13377 2.14877 2.16919 2.17284 2.18836 2.20543 2.22095 2.26027 2.30115 2.32341 2.35344 2.36067 2.37324 2.38396 2.38858 2.40047 2.42535 2.45010 2.46940 2.47642 2.48324 2.50254 2.53349 2.55363 2.55647 2.57068 2.59581 2.60660 2.61785 2.62331 2.64654 2.69447 2.69772 2.70296 2.74110 2.76067 2.76464 2.77140 2.77863 2.79232 2.79433 2.79742 2.80815 2.81048 2.81936 2.82298 2.83225 2.83787 2.84826 2.86288 2.87199 2.87875 2.88490 2.89331 2.89965 2.90059 2.90953 2.91888 2.92551 2.92916 2.93483 2.94682 2.95044 2.95611 2.98401 3.00122 3.01172 3.01423 3.05132 3.05744 3.06952 3.07920 3.09052 3.09729 3.10970 3.13778 3.17096 3.17476 3.18927 3.19929 3.20895 3.22303 3.23471 3.24223 3.24985 3.25600 3.26114 3.28226 3.28637 3.30648 3.30829 3.31609 3.33536 3.34182 3.34474 3.35720 3.38522 3.39117 3.40458 3.40883 3.41644 3.42824 3.43716 3.45944 3.46350 3.47390 3.48062 3.49984 3.50725 3.52590 3.53028 3.53911 3.54709 3.58925 3.61433 3.62156 3.62729 3.64316 3.65239 3.66137 3.67408 3.67706 3.69510 3.70163 3.70795 3.72605 3.75876 3.78071 3.79033 3.79680 3.81909 3.82256 3.85179 3.87656 3.88965 3.90852 3.91060 3.94371 3.96677 3.97335 3.99635 4.01366 4.02199 4.05012 4.05919 4.08318 4.09946 4.12429 4.14680 4.15581 4.16641 4.17657 4.19000 4.19347 4.23091 4.24373 4.25533 4.26220 4.26827 4.28036 4.28320 4.28550 4.30618 4.30848 4.31698 4.31910 4.33323 4.33730 4.35623 4.36237 4.37213 4.37995 4.38245 4.39003 4.39412 4.41400 4.45040 4.45379 4.46199 4.47214 4.48204 4.48973 4.51438 4.51744 4.53182 4.54875 4.55420 4.56153 4.57549 4.58146 4.58822 4.62247 4.62944 4.65312 4.69245 4.70106 4.70697 4.75174 4.75978 4.77034 4.79190 4.81560 4.83962 4.86799 4.88634 4.89390 4.92305 4.92789 4.97604 5.03193 5.03817 5.08797 5.11466 5.19781 5.25596 5.30933 5.32360 5.34773 5.40000 5.41022 5.53320 5.59304 5.69056 5.76253 5.76741 5.77913 5.78350 5.85182 5.89163 5.92147 5.95518 5.97420 5.99916 6.00597 6.06227 6.15170 6.20767 6.24882 6.37759 6.65927 6.75796 7.01362 7.08337 7.08922 7.11073 7.13024 7.14335 7.15797 7.16449 7.22413 7.23823 7.24850 7.31597 7.32047 7.33249 7.34862 7.35306 7.36570 7.36998 7.38479 7.41365 7.42578 7.42921 7.43654 7.44898 7.44965 7.49078 7.51461 7.54269 7.55034 7.60684 7.62636 7.64678 7.65359 7.69430 7.79655 7.85093 7.86386 7.88777 7.91711 7.93576 7.94090 7.96343 7.98446 8.01034 8.05565 8.06783 8.07247 8.08416 8.13283 8.25008 8.28618 8.30013 8.32306 8.36606 8.44934 8.47243 8.49139 8.58395 8.63024 8.65117 9.38102 10.34048 10.38647 10.42683 10.51826 10.59280 10.62024 10.72525 10.73036 10.83443 10.99132 11.14679 11.25741 11.39752 11.54577 11.71085 24.01639 24.37548 24.43811 24.61414 24.93515 24.99190 25.17380 25.18958 25.35716 25.41495 25.57659 25.78902 36.16209 36.30496 36.36674 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.860656 -1.087712 -1.092396 1.316279 0.273296 0.832539 0.691467 -0.900334 -0.509812 0.092381 -0.255674 -0.277270 -0.139964 -0.061533 -0.270405 0.292619 0.140614 0.146665 0.229392 0.175056 0.174418 0.145253 0.146452 0.170054 0.168835 0.153667 0.149807 0.156962 -0.00000 2.8600 0.0292 -0.0291 2.8603 -70.3094 -79.1776 -93.8464 5.4124 0.1377 0.4985 10.8017 1.9336 -12.7353 5.4124 0.1377 0.4985 48.3539 5.6120 -0.0110 -1.6545 -2.2422 -1.2552 15.5996 -0.7759 -0.3664 -1.9600 -3911.7980 -1077.7709 -122.3644 3.1220 7.1352 42.5625 3.5218 0.6200 -1.2080 -825.9213 -832.4644 -212.9479 4.8165 -0.3341 -5.2302 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-01-12T00:00:00.000 0 Single Point pyrimethanil CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-629.6311868 RMSD=6.376e-09 Dipole=1.124998,-0.0112899,0.0249449 Quadrupole=8.0326833,1.4338334,-9.4665167,-4.0268404,0.0976307,0.3507655 PG=C01 [X(C12H13N3)] 0 -0.484618295 1.0074458694 -0.0221586994 0 0.8986300926 -0.8949446962 0.0223973342 0 1.7712562276 1.3368747746 -0.0004355676 0 0.7659396063 0.4355165296 -0.0000869458 0 -1.7777866657 0.4644691102 -0.0330028568 0 2.1548527226 -1.3761256311 0.0451562517 0 3.0164105211 0.850822164 0.0222187806 0 3.2557731781 -0.5263990421 0.0451531916 0 -2.8418882124 1.3852425599 0.0272156303 0 -2.0750050663 -0.9050905696 -0.1097706852 0 2.3041189739 -2.8676416437 0.0714772195 0 4.1399168277 1.8440693137 0.0193733183 0 -4.1605737624 0.9492600217 0.012469412 0 -3.4054943525 -1.3270438886 -0.1227103952 0 -4.4563638145 -0.414502081 -0.0618804347 0 -0.4485298507 2.0179779253 -0.0106242124 0 4.2644910538 -0.9166727434 0.0630862983 0 -2.6233686964 2.4470745115 0.0860352604 0 -1.2739385008 -1.6242981499 -0.1571737213 0 1.8056999774 -3.2789925699 0.9542152275 0 1.8242009275 -3.3084541151 -0.8072842635 0 3.3529745427 -3.1655533757 0.0875501476 0 5.1109653437 1.3494347768 0.0604705688 0 4.09555112 2.458261541 -0.8848774474 0 4.0494681768 2.5182012393 0.8758978138 0 -4.9606389058 1.6796933405 0.0605407985 0 -3.613979393 -2.3898592302 -0.1821698597 0 -5.4850702002 -0.7550417315 -0.0724366374