Gaussian 16 GINC-BELVIS22 APULGAR Optimization pyraclostrobin CONF70 octanol EM64L-G16RevC.01 12-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 101 101 710 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C19H18ClN3O4)] C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 369.67399999999975 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3253,-.1281,-1.043;2.1107,-.6207,2.0083;4.1897,.502,.2581;1.494,-.5389,-1.634;3.528,-1.4739,-1.373;-.8939,-1.5916,.7584;3.0089,.5272,-.4304;-.1083,-.647,1.3062;1.6139,1.6745,1.2214;2.1023,1.5561,-.0815;1.9878,.7497,2.3521;.7518,2.73,1.5016;1.7192,2.4589,-1.0668;1.0407,-1.2373,1.5074;-2.1871,-1.2549,.3367;.3676,3.6326,.5224;.8446,3.4914,-.7724;-.2401,-2.7699,.6257;1.026,-2.5913,1.1082;-2.5729,.0823,.2963;-3.0907,-2.2409,-.0491;2.7358,-.5838,-1.1661;-3.845,.4279,-.126;-4.3597,-1.8941,-.48;-4.7342,-.5607,-.5147;5.1799,1.2813,-.4016;1.0837,-1.6049,-2.4861;2.9625,1.0229,2.7582;1.2579,.867,3.1589;.3564,2.8327,2.5054;2.1147,2.3468,-2.0684;-.3125,4.4375,.7693;.5456,4.1846,-1.5475;-.6964,-3.6435,.191;1.8259,-3.3111,1.1574;-1.8806,.8592,.5881;-2.8303,-3.2896,-.0134;-4.1316,1.4706,-.1543;-5.0511,-2.6707,-.7774;5.3772,.9143,-1.411;4.9031,2.3378,-.4463;6.0839,1.1806,.1968;1.6216,-1.5836,-3.4348;.0253,-1.4419,-2.673;1.2167,-2.5789,-2.0169; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3630155/Gau-7559.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3630155/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/octanol #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 pyraclostrobin CONF70 octanol 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 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.7315 1.4182 1.3327 1.367 1.4224 1.3278 1.425 1.2094 1.3451 1.4013 1.3541 1.415 1.3602 1.3073 1.3965 1.5079 1.3914 1.3902 1.0907 1.0942 1.386 1.0837 1.3848 1.0826 1.4116 1.3924 1.3919 1.3871 1.0823 1.082 1.3666 1.0771 1.0772 1.3842 1.0807 1.3843 1.0812 1.3852 1.0817 1.3854 1.0815 1.0921 1.0931 1.0888 1.0908 1.0871 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 117.9465 110.952 117.0437 119.5293 111.6558 128.6901 116.2748 115.5176 126.7668 105.0007 124.1205 117.9686 117.8941 121.0477 118.2977 120.6507 115.6149 104.767 109.8862 110.3079 108.7685 107.1467 121.5627 118.9813 119.4421 120.5001 119.1916 120.3082 123.6785 123.946 112.3631 119.6781 120.8243 119.4969 119.8587 119.8254 120.312 119.4454 119.9918 120.5606 107.3928 122.7369 129.8608 103.5822 128.3374 128.0749 120.2151 120.3398 119.444 120.2614 121.4358 118.3004 125.2551 110.5348 124.2035 119.8244 119.4776 120.6969 119.7806 119.4563 120.7607 119.8147 119.7664 120.4187 111.7397 111.8549 105.8075 109.4384 109.0808 108.7926 111.309 105.7221 112.1012 109.1263 109.3807 109.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 23 -59.8766 178.4944 63.6869 0.5852 179.2037 -90.2536 102.4961 -59.8506 63.2391 -178.4482 -2.3368 176.7601 -67.3651 174.2645 55.5121 -175.9001 0.3849 9.8553 -170.4509 -165.7197 13.974 0.0846 -178.8938 175.9426 -3.0358 -59.0956 120.1929 106.5085 -74.2029 171.0286 -9.8631 5.3305 -175.5612 178.0513 -0.7095 -0.0655 -179.3373 178.4101 -0.8617 -38.8984 79.7105 -163.0464 142.6249 -98.7662 18.477 0.8547 179.4921 179.4268 -1.9358 -179.3583 0.5202 -0.0668 179.8117 0.0873 179.3793 -178.544 0.7481 1.0257 -179.5015 -178.8514 0.6213 -177.9959 1.1923 0.761 179.9492 179.6213 -0.0008 -0.0765 -179.6986 -179.175 1.3996 0.5193 -178.9061 -1.034 179.4963 179.6774 0.2077 -0.4795 -179.6705 178.4011 -0.79 -0.2758 -179.8962 179.3497 -0.2707 -0.6067 179.9526 178.8365 -0.6042 -179.9933 0.1895 -0.3776 179.8052 -179.566 0.2514 -0.1327 179.6846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 737 A 710 A 1133 737 2712.1210943123 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 710 RedAO= T EigKep= 1.57D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 7.64D-07 NBFU= 706 Berny optimization. local minimum Step number 26 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00314 0.00358 0.00771 0.00991 0.01461 0.01585 0.01735 0.01837 0.01992 0.02056 0.02164 0.02178 0.02208 0.02232 0.02242 0.02247 0.02251 0.02258 0.02267 0.02270 0.02279 0.02283 0.02287 0.02290 0.02296 0.02304 0.02423 0.02519 0.02717 0.02968 0.03418 0.04415 0.04781 0.05669 0.07116 0.07307 0.10125 0.10206 0.10465 0.10788 0.10815 0.12065 0.14560 0.14907 0.15498 0.15888 0.15979 0.15988 0.15996 0.15999 0.16000 0.16000 0.16002 0.16003 0.16029 0.16029 0.16069 0.16134 0.16320 0.21540 0.22003 0.22029 0.22357 0.22950 0.23111 0.23835 0.24145 0.24356 0.24492 0.24785 0.24879 0.24973 0.25047 0.25088 0.25315 0.26580 0.27761 0.28111 0.29395 0.31091 0.32981 0.34347 0.34401 0.34459 0.34580 0.34685 0.34872 0.34970 0.35056 0.35214 0.35581 0.35680 0.35728 0.35763 0.35792 0.35810 0.35953 0.36022 0.36337 0.36498 0.38058 0.39945 0.41041 0.41928 0.42465 0.43160 0.43397 0.43496 0.44848 0.45771 0.46564 0.47241 0.47470 0.47700 0.47883 0.48176 0.48187 0.48525 0.50516 0.51486 0.51754 0.53798 0.55770 0.59681 0.61580 0.62418 0.70774 0.99733 -1.32998288e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.33921 2.72749 2.54689 2.64272 2.72384 2.53895 2.73024 2.30161 2.58733 2.67085 2.58013 2.70524 2.59431 2.49808 2.65068 2.85927 2.64056 2.63565 2.06009 2.06498 2.63233 2.05017 2.62964 2.04779 2.67760 2.64223 2.64102 2.63407 2.04919 2.04854 2.59700 2.03724 2.03589 2.62824 2.04435 2.62956 2.04609 2.62905 2.04623 2.62833 2.04597 2.06559 2.06721 2.06140 2.06309 2.05650 2.05868 2.06039 1.92332 2.02577 2.09296 1.94646 2.24090 2.01306 2.00613 2.19185 1.82226 2.15450 2.05759 2.07074 2.11595 2.05593 2.11129 2.01300 1.80570 1.90375 1.92530 1.91157 1.89983 2.11934 2.07509 2.08846 2.09907 2.07331 2.11080 2.15718 2.15943 1.96629 2.08717 2.10011 2.09590 2.09381 2.09047 2.09883 2.08513 2.09399 2.10403 1.87529 2.12470 2.28264 1.81443 2.22891 2.23936 2.09416 2.09136 2.09763 2.09461 2.10640 2.08204 2.18022 1.92905 2.17355 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0.00422 -0.00002 0.00053 -0.01403 -0.01348 -0.00435 -0.00554 0.00959 0.00840 0.00073 0.00027 0.00146 0.00089 0.00084 0.00028 -0.00629 -0.00699 -0.00637 -0.00565 -0.00636 -0.00573 -0.00021 0.00018 -0.00082 -0.00043 -0.00060 -0.00054 -0.00005 0.00001 -0.00009 0.00007 -0.00048 -0.00031 -0.00025 -0.00000 -0.00031 -0.00006 -0.00077 -0.00051 -0.00030 -0.00004 -0.00006 -0.00013 -0.00012 -0.00019 -0.00001 -0.00004 0.00005 0.00002 0.00032 0.00007 0.00015 -0.00010 0.00020 -0.00006 0.00023 -0.00002 0.00009 0.00006 0.00017 0.00013 0.00005 -0.00003 0.00007 0.00000 -0.00004 0.00000 -0.00001 0.00004 -0.00003 -0.00007 0.00004 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 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 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0.00001 -0.00010 -0.00011 -0.00010 -0.00009 -0.00010 -0.00009 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 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 3.33921 2.72749 2.54688 2.64272 2.72383 2.53896 2.73024 2.30161 2.58734 2.67084 2.58013 2.70524 2.59432 2.49807 2.65068 2.85927 2.64056 2.63565 2.06009 2.06499 2.63233 2.05017 2.62964 2.04779 2.67762 2.64223 2.64103 2.63408 2.04919 2.04854 2.59699 2.03724 2.03589 2.62824 2.04435 2.62956 2.04609 2.62904 2.04623 2.62833 2.04597 2.06559 2.06721 2.06140 2.06309 2.05650 2.05869 2.06040 1.92332 2.02575 2.09296 1.94646 2.24090 2.01306 2.00612 2.19181 1.82226 2.15447 2.05760 2.07076 2.11596 2.05593 2.11128 2.01299 1.80570 1.90375 1.92529 1.91158 1.89983 2.11934 2.07509 2.08847 2.09907 2.07330 2.11080 2.15719 2.15942 1.96629 2.08718 2.10011 2.09589 2.09381 2.09048 2.09883 2.08513 2.09399 2.10403 1.87529 2.12471 2.28263 1.81443 2.22891 2.23937 2.09417 2.09137 2.09763 2.09461 2.10641 2.08204 2.18022 1.92906 2.17356 2.08292 2.09549 2.10472 2.08227 2.09586 2.10491 2.08410 2.08273 2.11634 1.92804 1.93181 1.83253 1.92887 1.92192 1.91857 1.92396 1.83281 1.92983 1.92609 1.92350 1.92597 -1.11741 3.06186 1.04178 0.04021 -3.12936 -1.66603 1.85125 -1.08380 1.05838 3.12786 -0.03284 3.08110 -1.14822 3.06043 0.98304 -3.06415 0.00279 0.41806 -2.72742 -2.63489 0.50282 0.00304 -3.10645 3.06205 -0.04744 -0.99924 2.13682 1.72091 -1.42620 2.92228 -0.24684 0.20066 -2.96845 3.10878 -0.00760 0.01247 -3.12342 3.12508 -0.01082 -0.74420 1.29318 -2.89926 2.42658 -1.81923 0.27152 0.00904 3.12464 3.12307 -0.04451 -3.13652 0.01025 -0.00043 -3.13686 0.00402 3.13353 -3.11139 0.01812 0.01369 -3.13663 -3.13318 -0.00032 -3.10688 0.00339 0.00946 3.11973 3.13399 -0.00017 -0.00373 -3.13789 -3.12097 0.03777 0.01672 -3.10772 -0.01545 3.13492 3.13828 0.00547 -0.00712 -3.11714 3.09841 -0.01160 -0.00942 -3.13939 3.12472 -0.00526 -0.01631 -3.14029 3.10837 -0.01560 -3.13567 0.00983 -0.00575 3.13974 -3.13463 0.00306 -0.01074 3.12695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000957 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.770082e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.767 1.4433 1.3478 1.3985 1.4414 1.3436 1.4448 1.218 1.3692 1.4134 1.3653 1.4315 1.3728 1.3219 1.4027 1.5131 1.3973 1.3947 1.0902 1.0927 1.393 1.0849 1.3915 1.0836 1.4169 1.3982 1.3976 1.3939 1.0844 1.084 1.3743 1.0781 1.0773 1.3908 1.0818 1.3915 1.0827 1.3912 1.0828 1.3909 1.0827 1.0931 1.0939 1.0908 1.0917 1.0883 1.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 118.0518 110.1982 116.0679 119.9177 111.5242 128.3939 115.3401 114.9427 125.5835 104.4078 123.4435 117.8913 118.6449 121.235 117.7961 120.9681 115.3361 103.4592 109.0771 110.3114 109.525 108.8522 121.429 118.8941 119.6602 120.2677 118.7917 120.94 123.5972 123.726 112.66 119.5862 120.3272 120.0863 119.9668 119.7754 120.2542 119.4691 119.9767 120.5522 107.446 121.7366 130.7857 103.9594 127.7069 128.3061 119.9867 119.8263 120.1856 120.0123 120.6881 119.2924 124.9175 110.5267 124.5355 119.3425 120.0632 120.5909 119.3054 120.0845 120.6023 119.41 119.3319 121.2577 110.4687 110.6843 104.9964 110.5162 110.1177 109.9261 110.234 105.0123 110.5719 110.3572 110.2082 110.3497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 -64.0178 175.4365 59.6941 2.2973 -179.3062 -95.4534 106.0635 -62.0965 60.6412 179.2139 -1.8786 176.5382 -65.8112 175.3267 56.3004 -175.5638 0.1604 23.9559 -156.2668 -150.9672 28.8101 0.1737 -177.986 175.4442 -2.7155 -57.2523 122.4309 98.6103 -81.7065 167.4364 -14.1394 11.4904 -170.0854 178.1188 -0.436 0.7128 -178.9604 179.0529 -0.6202 -42.6338 74.1001 -166.1096 139.0379 -104.2283 15.5621 0.5178 179.0285 178.9396 -2.5497 -179.7084 0.5875 -0.0243 -179.7284 0.2306 179.5385 -178.2689 1.039 0.7846 -179.7156 -179.5178 -0.018 -178.0099 0.1945 0.5427 178.7471 179.5643 -0.0099 -0.2135 -179.7877 -178.818 2.1648 0.9581 -178.0591 -0.8858 179.6174 179.8097 0.3129 -0.4082 -178.5979 177.5246 -0.6651 -0.5397 -179.8741 179.0329 -0.3015 -0.9344 -179.9253 178.0965 -0.8944 -179.6602 0.5634 -0.3294 179.8942 -179.6011 0.1754 -0.6156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0542346683 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3253,-.1281,-1.043;2.1107,-.6207,2.0083;4.1897,.502,.2581;1.494,-.5389,-1.634;3.528,-1.4739,-1.373;-.8939,-1.5915,.7584;3.0089,.5272,-.4304;-.1083,-.647,1.3062;1.6139,1.6745,1.2214;2.1023,1.5561,-.0815;1.9878,.7497,2.3521;.7518,2.73,1.5016;1.7192,2.4589,-1.0668;1.0407,-1.2373,1.5074;-2.1871,-1.2549,.3367;.3676,3.6326,.5224;.8446,3.4914,-.7724;-.2401,-2.7699,.6257;1.026,-2.5913,1.1082;-2.5729,.0823,.2963;-3.0907,-2.2409,-.0491;2.7358,-.5838,-1.1661;-3.845,.4279,-.126;-4.3597,-1.8941,-.48;-4.7342,-.5607,-.5147;5.1799,1.2813,-.4016;1.0837,-1.6049,-2.486;2.9625,1.0229,2.7581;1.2579,.867,3.1589;.3564,2.8327,2.5054;2.1147,2.3467,-2.0684;-.3125,4.4375,.7693;.5456,4.1846,-1.5475;-.6963,-3.6435,.191;1.8259,-3.3111,1.1574;-1.8806,.8592,.5881;-2.8303,-3.2896,-.0134;-4.1316,1.4705,-.1543;-5.0511,-2.6707,-.7774;5.3772,.9143,-1.411;4.9031,2.3378,-.4463;6.0839,1.1806,.1968;1.6216,-1.5836,-3.4347;.0253,-1.4419,-2.673;1.2167,-2.5789,-2.0169; 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5.546459 2.373011 4.879758 5.145447 5.050767 5.086673 5.569733 3.433562 0.000000 7.835040 4.830776 4.947616 4.829054 6.297330 5.379420 4.186625 4.376689 2.424019 2.772337 3.779429 1.386039 2.393761 5.013870 5.518022 0.000000 8.036262 5.122893 4.603025 4.172159 5.675801 5.585832 3.686128 4.728070 2.804947 2.409230 4.311185 2.399866 1.384790 5.253195 5.740094 1.387064 0.000000 6.840597 3.472299 5.519363 3.618150 4.457921 1.354105 4.747894 2.233235 4.852321 4.970029 4.509035 5.656894 5.834751 2.183232 2.483875 6.432089 6.506535 0.000000 8.045897 2.422795 4.505503 3.456987 3.696583 2.192623 4.002982 2.259657 4.307570 4.446809 3.692457 5.342845 5.542135 1.411645 3.564417 6.285904 6.369272 1.366624 0.000000 3.989817 5.035971 6.775677 4.544361 6.513718 2.415477 5.646460 2.761551 4.573847 4.916494 5.046942 4.417783 5.091992 4.033098 1.392369 4.615374 4.943967 3.699422 4.556220 0.000000 3.989247 5.823430 7.785995 5.140844 6.793240 2.428974 6.709188 3.643105 6.251202 6.433116 6.363978 6.471418 6.801404 4.527466 1.391883 6.839835 6.990579 2.976811 4.290624 2.405097 0.000000 9.073395 3.235630 2.306756 1.327774 1.209379 4.230129 1.360226 3.769033 3.472543 2.481244 3.836132 4.694090 3.209538 3.232385 5.190762 5.122222 4.509810 4.104392 3.482230 5.546565 6.159717 0.000000 2.702209 6.412870 8.044209 5.631489 7.715733 3.683694 6.861415 4.143637 5.759272 6.053527 6.345558 5.392562 5.997585 5.413918 2.407190 5.332568 5.638729 4.877140 5.862177 1.384206 2.774340 6.738877 0.000000 2.701689 7.048334 8.909435 6.118359 7.949199 3.692883 7.756415 4.777071 7.163335 7.336191 7.436453 7.171925 7.499757 5.791798 2.407406 7.341362 7.494885 4.354431 5.658117 2.775132 1.384297 7.248046 2.404499 0.000000 1.731464 7.295270 9.020052 6.327963 8.356631 4.175110 7.819587 4.972123 6.950385 7.169742 7.424301 6.707462 7.146246 6.155907 2.773863 6.684791 6.899849 5.135959 6.319533 2.396292 2.395975 7.498344 1.385247 1.385403 0.000000 11.608927 4.341129 1.422363 4.291568 3.356106 6.818303 2.298377 5.882173 3.937612 3.106362 4.249163 5.032793 3.715545 5.207773 7.826252 5.435117 4.880201 6.844273 5.876307 7.875908 8.996263 3.168049 9.069343 10.054507 10.084333 0.000000 7.691319 4.714085 4.649359 1.425043 2.688956 3.799664 3.532449 4.088998 4.977987 4.100102 5.456131 5.899425 4.351160 4.010527 4.334549 6.082315 5.381979 3.576706 3.727547 4.894726 4.875333 2.348261 5.830444 5.808499 6.230875 5.427136 0.000000 10.101362 1.997331 2.833270 4.887395 4.860064 5.070100 3.227147 3.785036 2.145939 3.014644 1.090705 3.062725 4.270612 3.219730 6.129512 4.306101 4.800344 5.402740 4.419822 6.130770 7.427955 4.246513 7.417199 8.521115 8.512242 3.868793 6.159297 0.000000 8.726466 2.064965 4.140381 5.000355 5.583067 4.054190 4.007994 2.755132 2.129029 3.418776 1.094190 2.544299 4.539092 2.683774 4.933097 3.923268 4.744763 4.678439 4.027218 4.846150 6.233787 4.795251 6.084643 7.240315 7.172045 5.313239 6.164852 1.758006 0.000000 8.124215 3.905158 5.017603 5.458567 6.606603 4.918211 4.579274 3.709717 2.138090 3.371953 2.650247 1.083691 3.841563 4.246071 5.280294 2.138252 3.378737 5.939542 5.640898 4.585364 6.644456 5.551015 5.509918 7.314119 6.822739 5.841514 6.718289 3.182915 2.259147 0.000000 8.854933 5.042334 3.622344 2.983408 4.132543 5.705465 2.606440 5.029145 3.394864 2.138430 4.701903 3.840506 1.082648 5.175431 6.104255 3.379056 2.145451 6.243682 5.971568 5.717738 7.226332 3.128532 6.555380 7.900980 7.600895 3.648100 4.105219 5.076099 5.499811 4.924139 0.000000 7.764254 5.743890 6.001586 5.814068 7.367683 6.057041 5.268904 5.116864 3.398466 3.854567 4.625681 2.141170 3.378441 5.880435 6.008789 1.082284 2.147236 7.209239 7.163107 4.929611 7.279356 6.184741 5.418266 7.617727 6.795723 6.441926 7.004070 5.132320 4.574394 2.457040 4.279566 0.000000 8.127973 6.179301 5.486431 4.818517 6.398671 6.383828 4.548885 5.649400 3.886930 3.388413 5.393108 3.384587 2.141588 6.242946 6.372332 2.149627 1.082017 7.328419 7.293528 5.472966 7.533576 5.261142 5.950753 7.883676 7.173595 5.587329 5.889713 5.863101 5.802034 4.276588 2.472047 2.483458 0.000000 6.750234 4.507677 6.407999 4.215056 4.999818 2.138070 5.613340 3.250912 5.888941 5.911153 5.583420 6.666043 6.682514 3.246467 2.819331 7.360859 7.362632 1.077136 2.216938 4.172988 2.785317 4.794083 5.156584 4.114719 5.128893 7.689907 3.806687 6.461630 5.742065 6.957378 6.992090 8.110734 8.114400 0.000000 9.023016 2.836093 4.575554 3.948049 3.560264 3.242358 4.318909 3.295534 4.990497 5.029957 4.235953 6.145487 6.184753 2.244895 4.583158 7.123483 7.138634 2.200843 1.077199 5.621894 5.174349 3.696620 6.912728 6.553660 7.307167 5.896607 4.091027 4.757937 4.667398 6.459277 6.519204 8.047606 8.070973 2.721391 0.000000 4.836374 4.487508 6.089768 4.275579 6.208253 2.647470 5.005536 2.434271 3.643831 4.098501 4.253055 3.356202 4.272790 3.711411 2.151023 3.570723 4.025655 3.982921 4.541473 1.080738 3.388343 5.145014 2.134190 3.855812 3.372673 7.142030 4.930472 5.309622 4.057012 3.546103 5.023173 3.911020 4.637411 4.672745 5.608377 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4.011840 3.182884 4.271703 5.132012 3.812509 5.372920 8.158392 5.549015 4.993235 7.112898 6.074511 8.124104 9.424364 3.230694 9.358732 10.505905 10.463919 0.000000 8.097123 4.534661 4.695586 1.444781 2.692526 3.943412 3.566383 4.129884 4.938093 4.132502 5.347814 5.866025 4.453793 3.920174 4.594839 6.103109 5.467290 3.655325 3.642171 4.937696 5.400628 2.366126 5.967626 6.347917 6.585324 5.524868 0.000000 10.235531 2.001014 2.705545 4.761871 4.679202 5.116913 3.159144 3.813481 2.150096 2.976431 1.090151 3.118613 4.251984 3.238181 6.200124 4.353058 4.816083 5.436989 4.437711 6.266277 7.453572 4.096666 7.558652 8.572586 8.604567 3.808265 6.006651 0.000000 8.811086 2.075631 4.101202 4.935447 5.473730 4.056395 4.026462 2.737787 2.142107 3.435179 1.092743 2.573736 4.569834 2.677183 4.955156 3.962071 4.783714 4.680290 4.025058 4.991568 6.167756 4.721947 6.222234 7.206076 7.215458 5.327935 6.064094 1.775491 0.000000 8.138762 3.919066 5.033011 5.400449 6.560464 4.867441 4.606669 3.644865 2.143487 3.382092 2.674200 1.084903 3.859071 4.221961 5.233563 2.147805 3.393978 5.903667 5.617092 4.639296 6.536608 5.513570 5.564081 7.228587 6.797543 5.937417 6.646368 3.272868 2.289748 0.000000 9.347204 5.058093 3.664938 3.082203 4.245669 5.997461 2.603564 5.235338 3.404998 2.139016 4.705431 3.857742 1.083644 5.305130 6.472731 3.395960 2.158998 6.501867 6.132284 5.932349 7.759545 3.213410 6.835051 8.466307 8.047864 3.734202 4.265212 5.036542 5.523931 4.942483 0.000000 7.922094 5.764274 6.037318 5.810806 7.390006 6.099126 5.295461 5.134870 3.409993 3.864675 4.652305 2.148603 3.391817 5.901984 6.075708 1.084382 2.154513 7.247512 7.185866 5.015479 7.359780 6.198343 5.533311 7.725642 6.913077 6.562093 7.021774 5.197922 4.618536 2.468405 4.299413 0.000000 8.544852 6.203780 5.534949 4.884249 6.489764 6.581016 4.568358 5.784683 3.901912 3.397729 5.413923 3.399147 2.149182 6.330364 6.638710 2.157376 1.084043 7.497827 7.396883 5.645315 7.922937 5.327169 6.189581 8.318462 7.539560 5.704906 6.014340 5.880133 5.844730 4.293569 2.490349 2.491295 0.000000 6.763484 4.539331 6.669590 4.425466 5.217407 2.138899 5.899822 3.274914 5.992259 6.122513 5.637905 6.702297 6.911480 3.264627 2.817082 7.433242 7.524499 1.078062 2.233033 4.121803 2.847805 5.035986 5.114528 4.152873 5.111865 7.981907 3.936545 6.497962 5.745157 6.913702 7.270715 8.141513 8.291677 0.000000 9.074799 2.836906 4.720211 3.907681 3.525839 3.259212 4.456616 3.313097 5.034599 5.120193 4.262215 6.158384 6.271464 2.244031 4.609384 7.147588 7.195809 2.210159 1.077348 5.620810 5.223548 3.711651 6.920733 6.600860 7.325718 6.041959 3.914298 4.759234 4.664495 6.440458 6.617431 8.055749 8.131819 2.746477 0.000000 4.882303 4.582154 6.183965 4.142813 6.137285 2.650070 5.068345 2.522183 3.779688 4.172039 4.432930 3.503052 4.306077 3.763418 2.151740 3.663767 4.064845 3.941991 4.525216 1.081821 3.400906 5.094065 2.148884 3.876347 3.385121 7.274157 4.721268 5.494444 4.319742 3.722495 5.018558 4.002263 4.646880 4.583610 5.573025 0.000000 4.872730 5.956319 8.351960 5.953736 7.249919 2.679731 7.457245 3.984757 6.901722 7.275862 6.694942 7.180352 7.864243 4.623976 2.161041 7.777926 8.097411 2.783630 4.110487 3.407435 1.082742 6.809861 3.876359 2.140775 3.379732 9.684318 5.582148 7.694276 6.477667 7.173530 8.361743 8.217398 8.754481 2.326249 4.861147 4.300708 0.000000 2.874858 7.040268 8.571384 6.222704 8.379996 4.575744 7.382954 4.860865 6.082169 6.409121 6.827708 5.469261 6.180274 6.142444 3.397432 5.200137 5.577953 5.803385 6.704080 2.148417 3.876760 7.346576 1.082819 3.405252 2.154369 9.558428 6.506313 7.873388 6.573705 5.534480 6.762013 5.071464 5.749863 6.112529 7.753192 2.477195 4.959142 0.000000 2.872866 7.995855 10.230352 7.524723 9.200527 4.584483 9.170414 5.752449 8.380819 8.739050 8.470098 8.317691 9.011977 6.696021 3.397611 8.605474 8.942219 5.073496 6.418108 3.877233 2.149159 8.602055 3.405223 1.082679 2.154030 11.481599 7.123549 9.536625 8.159145 8.265797 9.490416 8.788477 9.374259 4.646110 7.242862 4.959014 2.464032 4.299222 0.000000 12.251401 4.967896 2.091484 4.254676 3.074733 7.383165 2.614023 6.530449 4.733431 3.689074 5.065826 5.878687 4.138632 5.783373 8.421809 6.176094 5.426955 7.276928 6.287362 8.430883 9.631029 3.110188 9.640326 10.702767 10.694701 1.093062 5.209108 4.726705 6.150784 6.757381 3.785306 7.206928 6.030183 8.047199 6.169872 7.636432 9.861031 9.862043 11.647865 0.000000 11.931667 4.828295 2.094793 4.659786 4.188610 7.378386 2.606124 6.305871 3.840533 2.986297 4.404511 4.731146 3.306566 5.781849 8.308058 4.943889 4.331487 7.577653 6.647335 8.088878 9.632197 3.730458 9.245645 10.621180 10.435992 1.093920 5.919572 3.980719 5.397476 5.582932 3.245384 5.892447 4.952598 8.483195 6.763460 7.155023 10.004370 9.322517 11.636951 1.797103 0.000000 12.906196 4.757842 2.020215 5.312379 4.088625 7.769151 3.235296 6.719848 4.644183 4.054893 4.629439 5.754720 4.789381 5.882426 8.903147 6.297431 5.884923 7.711497 6.561226 8.938240 10.153385 4.086992 10.208869 11.287453 11.299511 1.090848 6.417484 3.938916 5.628875 6.437083 4.789976 7.274259 6.624022 8.593979 6.418285 8.098613 10.350533 10.436494 12.250467 1.790241 1.788849 0.000000 8.904048 5.357290 4.982513 2.090535 2.772525 5.034313 3.928153 5.183877 5.655707 4.654508 6.140082 6.610120 4.811610 4.896573 5.644975 6.728640 5.909560 4.685092 4.589702 5.920615 6.397980 2.704482 6.870698 7.276956 7.478811 5.564554 1.091739 6.687256 6.945008 7.469842 4.378533 7.661239 6.340843 4.880946 4.697673 5.671806 6.562262 7.338990 8.011964 5.045599 5.975024 6.470442 0.000000 7.124465 5.034884 5.497556 2.021439 3.742037 3.694328 4.252803 4.098037 5.198621 4.502218 5.733900 5.909733 4.634794 4.222094 4.017977 6.017693 5.422741 3.628574 3.990133 4.256876 4.739546 3.234027 5.132049 5.529655 5.691321 6.352431 1.088255 6.522645 6.316481 6.649003 4.507663 6.827954 5.872283 3.791836 4.463119 4.169238 5.042982 5.661681 6.299150 6.099361 6.621151 7.289449 1.789637 0.000000 8.313872 4.295869 4.850578 2.092921 2.629828 3.679462 3.927241 4.008957 5.246581 4.631470 5.350299 6.271510 5.206754 3.586207 4.516881 6.713407 6.236496 3.035202 2.952013 5.152380 5.185239 2.641503 6.251726 6.271282 6.727728 5.819782 1.089408 5.989416 6.016385 6.940510 5.131817 7.645338 6.886627 3.214735 3.049200 5.066125 5.160450 6.930555 6.968741 5.541490 6.365806 6.589799 1.788962 1.787641 0.000000 C19H18ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.513,1.0742,.686;-1.9727,-.9938,-1.8094;-4.3264,-.1998,-.1981;-1.4552,-.7557,1.7192;-3.2675,-2.0849,1.3865;1.2859,-1.36,-.7887;-3.1894,.0593,.5739;.2793,-.5702,-1.2761;-1.9495,1.3986,-1.0899;-2.4546,1.2321,.208;-2.1448,.3858,-2.197;-1.2599,2.5796,-1.3765;-2.262,2.2098,1.1839;-.7534,-1.3874,-1.3915;2.5322,-.7853,-.4509;-1.0659,3.5609,-.4071;-1.5605,3.3731,.8825;.8706,-2.6486,-.6119;-.447,-2.7134,-.9971;2.6012,.5737,-.1294;3.6891,-1.5691,-.4329;-2.6782,-1.0298,1.2352;3.8217,1.1459,.2131;4.9085,-1.002,-.0755;4.963,.351,.2424;-5.4989,.3346,.4479;-.8359,-1.7969,2.5064;-3.1706,.4201,-2.5645;-1.4661,.6121,-3.0229;-.8485,2.7184,-2.3708;-2.6636,2.0427,2.1764;-.5201,4.4641,-.6568;-1.4096,4.1278,1.6459;1.5232,-3.4039,-.2045;-1.1079,-3.5639,-.9758;1.7024,1.1758,-.1414;3.6523,-2.615,-.7103;3.8762,2.1978,.4642;5.8057,-1.6078,-.0623;-5.6554,-.1481,1.416;-5.4131,1.4184,.5692;-6.324,.1001,-.226;-1.3971,-1.9571,3.429;.1622,-1.4254,2.73;-.7764,-2.7235,1.9365; 0.3227782 0.1059274 0.0948991 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= 724 724 724 724 724 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 710 RedAO= T EigKep= 2.00D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.69D-07 NBFU= 706 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 721 721 721 721 MxSgAt= 45 MxSgA2= 45. 1 3.83577410e-01 8.62889977e-01 3.76976084e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014157844 0.003821748 -0.004836284 0.011535411 -0.004509350 0.002940184 0.010587074 -0.004621346 0.013998412 -0.011400869 0.004881253 -0.000852628 0.010608731 -0.013435427 -0.003537029 -0.010061056 -0.003187147 -0.004324474 -0.006963640 0.000628901 -0.006087351 -0.002018594 0.017361185 0.005596602 0.000734113 0.000535218 0.002332917 -0.003301312 0.003986344 0.000843054 0.000218452 0.010457291 0.006304322 -0.001819948 0.001404983 0.004239289 0.001731146 0.000604971 -0.004972801 0.004922629 -0.008387992 0.001081811 -0.002869529 0.000329158 -0.001015103 -0.002976058 0.003361628 0.001444811 -0.001314596 0.002837597 -0.003697207 -0.000172235 -0.012714014 -0.003751587 0.006148929 -0.004671347 0.000765513 0.002597093 0.005214435 0.000944704 0.000279975 -0.005684151 -0.000138214 -0.000157204 0.004837259 0.001563549 -0.000620837 0.005344815 0.000298841 -0.002871308 -0.004573475 -0.001193088 0.007398377 -0.001942042 0.002431084 0.010401981 0.007112046 -0.004734398 -0.005197491 -0.008302775 -0.007055813 0.001465038 -0.000897251 -0.001228318 -0.000960870 -0.001435169 -0.000278968 -0.000447384 -0.000278662 0.000928187 0.000543801 -0.001166378 -0.000567724 -0.000963016 0.001166355 0.000367136 -0.000259595 0.000977530 -0.001088707 -0.000661818 0.000309969 -0.000135424 0.000537424 0.000514476 -0.000279677 0.000944856 -0.000528499 0.000093150 0.001184218 -0.000422879 0.000317457 -0.000861064 0.000804362 -0.000198232 -0.001195701 -0.000244012 -0.000367068 -0.001380345 -0.002146154 -0.001020415 -0.002423034 0.000871979 0.000720613 0.000732710 -0.000963626 0.001750909 0.002163932 0.001182937 -0.000328382 -0.001315758 0.001308999 0.000449938 0.001635215 0.000256258 0.002276409 0.017361185 0.004688297 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1660.54899283664 -1660.54971785796 -0.000725021316 -1660.54970306259 0.000014795370 -1660.54973473419 -0.000031671595 -1660.54973498595 -0.000000251769 -1660.54973514017 -0.000000154217 -1660.54973515535 -0.000000015179 -1660.54973515672 -0.000000001369 -1660.54973515663 0.000000000086 -1660.54973515672 -0.000000000092 -1660.54973515655 0.000000000173 -1660.54973516 11 1.654585125482e+03 -9.241178107508e+03 3.253141072130e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773767501 LenY= 3773223595 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) PT340443.200S 2022-05-12T20:48:18.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.338949 -0.022201 0.145368 -0.057955 -0.329310 0.056345 -0.176418 0.097072 0.295266 -0.895591 -0.572923 0.035882 0.394162 -0.006637 -0.256397 -0.363067 -0.169141 0.148513 -0.651105 -0.389967 -0.096764 0.209542 -0.525227 -0.568759 0.690013 -0.239445 -0.269740 0.210282 0.175060 0.148049 0.164020 0.159655 0.160469 0.176674 0.168355 0.207094 0.159458 0.175731 0.178593 0.183756 0.175257 0.189838 0.182831 0.187237 0.177177 -0.00000 -101.55903 -19.17951 -19.17268 -19.16396 -19.11144 -14.40172 -14.39853 -14.33085 -10.33335 -10.25654 -10.24166 -10.23483 -10.23300 -10.22537 -10.21880 -10.21495 -10.21316 -10.19682 -10.19357 -10.19264 -10.19180 -10.18845 -10.18392 -10.18177 -10.18119 -10.18078 -10.17029 -9.47356 -7.23801 -7.22848 -7.22816 -1.13424 -1.09492 -1.08978 -1.05189 -1.02615 -0.91049 -0.90335 -0.87044 -0.85868 -0.82450 -0.79970 -0.78358 -0.76828 -0.76027 -0.73537 -0.72970 -0.70264 -0.67946 -0.64530 -0.64368 -0.62814 -0.61328 -0.59989 -0.58505 -0.56923 -0.55801 -0.55287 -0.53380 -0.52018 -0.50920 -0.49683 -0.49293 -0.48777 -0.47904 -0.47675 -0.46986 -0.46271 -0.45786 -0.45515 -0.45033 -0.44706 -0.43987 -0.43761 -0.43244 -0.43097 -0.41367 -0.40728 -0.40505 -0.39262 -0.38988 -0.38463 -0.37732 -0.37071 -0.36899 -0.36324 -0.35602 -0.34980 -0.33628 -0.32326 -0.31648 -0.31179 -0.30572 -0.30090 -0.28212 -0.27534 -0.27406 -0.26338 -0.25881 -0.24914 -0.22106 -0.04062 -0.03519 -0.03100 -0.02302 0.00115 0.00727 0.01124 0.01333 0.01517 0.01925 0.02362 0.02965 0.03079 0.03548 0.03632 0.03833 0.04009 0.04899 0.05022 0.05457 0.05538 0.05888 0.05973 0.06392 0.06787 0.06934 0.07334 0.07668 0.07794 0.08104 0.08973 0.09450 0.09582 0.09852 0.10055 0.10337 0.10706 0.10804 0.11205 0.11347 0.11775 0.12087 0.12227 0.12564 0.12677 0.13441 0.13538 0.13870 0.13923 0.14285 0.14681 0.14780 0.15090 0.15199 0.15639 0.15814 0.16053 0.16282 0.16844 0.16879 0.17272 0.17472 0.17795 0.17861 0.18145 0.18336 0.18814 0.19052 0.19132 0.19280 0.19449 0.19883 0.19904 0.20307 0.20370 0.20553 0.21142 0.21235 0.21741 0.21764 0.21878 0.22355 0.22427 0.22705 0.22810 0.22974 0.23117 0.23305 0.23857 0.23910 0.24324 0.24426 0.24769 0.25020 0.25392 0.25792 0.25990 0.26462 0.26652 0.26863 0.27256 0.27588 0.27634 0.27949 0.28068 0.28393 0.29043 0.29360 0.29443 0.29860 0.30122 0.30312 0.30902 0.31249 0.31428 0.31679 0.31955 0.32408 0.32500 0.32905 0.33167 0.33455 0.33821 0.34134 0.34463 0.35031 0.35078 0.35514 0.35712 0.36054 0.36788 0.37296 0.37497 0.37976 0.38229 0.38630 0.39139 0.39257 0.39876 0.40051 0.40596 0.41216 0.41859 0.42872 0.43089 0.43560 0.44093 0.45220 0.45816 0.45966 0.46031 0.46665 0.46794 0.47760 0.49106 0.49314 0.49611 0.50453 0.50660 0.51309 0.51703 0.52203 0.53242 0.53379 0.54236 0.54452 0.54760 0.54942 0.55515 0.56600 0.56624 0.57412 0.57883 0.58316 0.58702 0.59596 0.59692 0.59955 0.60699 0.61527 0.62136 0.62290 0.63232 0.63569 0.63984 0.64426 0.65102 0.65557 0.66011 0.66466 0.67193 0.67949 0.68534 0.68666 0.69460 0.69558 0.70105 0.70228 0.70779 0.70896 0.71574 0.72265 0.72656 0.72857 0.73098 0.73244 0.73781 0.74461 0.75156 0.75307 0.75640 0.76637 0.76928 0.77523 0.78043 0.78335 0.78510 0.79336 0.79546 0.80638 0.81511 0.82195 0.82667 0.83348 0.83996 0.84865 0.84904 0.85468 0.85878 0.86195 0.86330 0.86557 0.87345 0.88457 0.88816 0.89516 0.89969 0.90601 0.91246 0.91468 0.92370 0.93008 0.93282 0.94327 0.94652 0.94993 0.95966 0.96088 0.96962 0.97655 0.99336 0.99430 1.00621 1.01118 1.01770 1.02010 1.02815 1.03824 1.04750 1.05671 1.06022 1.06661 1.07108 1.08124 1.08776 1.09097 1.09535 1.09731 1.10521 1.11433 1.11722 1.12467 1.13863 1.14079 1.14182 1.15572 1.15911 1.16631 1.18172 1.19309 1.19694 1.20095 1.21224 1.22105 1.22547 1.23755 1.24896 1.26627 1.27102 1.28777 1.29702 1.30064 1.31281 1.31851 1.32416 1.34024 1.35109 1.36035 1.37058 1.38412 1.39142 1.40296 1.42542 1.42973 1.44493 1.45181 1.45655 1.45733 1.47426 1.47680 1.49142 1.49530 1.51162 1.51938 1.52429 1.52942 1.53384 1.53916 1.54901 1.55317 1.57278 1.57417 1.57552 1.57978 1.58506 1.59058 1.59275 1.60040 1.60437 1.60920 1.61558 1.62191 1.63081 1.64204 1.64708 1.65784 1.66439 1.67096 1.68676 1.69525 1.69761 1.70555 1.71301 1.72290 1.72927 1.73929 1.74926 1.75265 1.76341 1.76681 1.77115 1.77766 1.78340 1.78543 1.79914 1.80619 1.80831 1.81995 1.82234 1.83391 1.84940 1.85490 1.86319 1.86516 1.88374 1.89511 1.90192 1.91017 1.91586 1.91800 1.92220 1.92452 1.93479 1.94397 1.94974 1.95144 1.95565 1.96271 1.97131 1.98351 1.98494 1.99507 2.00775 2.00957 2.02278 2.02573 2.02772 2.05556 2.05654 2.06308 2.07112 2.07726 2.08619 2.09515 2.10924 2.11516 2.12279 2.13772 2.14570 2.16215 2.16825 2.17909 2.19617 2.20799 2.21171 2.23383 2.24674 2.25486 2.26746 2.27474 2.28627 2.29054 2.30409 2.32401 2.36369 2.38637 2.39559 2.40076 2.41425 2.42101 2.43080 2.44208 2.44816 2.45950 2.47628 2.47942 2.49076 2.51251 2.52095 2.52727 2.53106 2.53798 2.54727 2.55722 2.56769 2.57274 2.59113 2.60038 2.60198 2.62181 2.63276 2.63783 2.65376 2.65830 2.66990 2.67670 2.68168 2.68330 2.70226 2.70590 2.71737 2.72419 2.72876 2.73773 2.75524 2.76199 2.76785 2.76982 2.77901 2.78533 2.78744 2.79922 2.80093 2.80226 2.81830 2.82932 2.83343 2.83745 2.84729 2.84869 2.85583 2.87169 2.88267 2.88824 2.89557 2.90240 2.91183 2.91733 2.92337 2.93207 2.93911 2.94145 2.95004 2.95671 2.98823 2.99728 3.02536 3.03669 3.04748 3.05592 3.07443 3.07607 3.08113 3.09765 3.12334 3.13157 3.13989 3.16460 3.17849 3.19080 3.19635 3.20981 3.22305 3.22513 3.23581 3.25578 3.29966 3.33051 3.34241 3.35656 3.36837 3.38761 3.39209 3.40460 3.42121 3.44573 3.45062 3.48101 3.51051 3.53711 3.54980 3.56918 3.57063 3.59985 3.61905 3.62686 3.72162 3.74179 3.76819 3.80199 3.80735 3.81285 3.82188 3.86144 3.89594 3.89883 3.92324 3.95407 3.98177 3.99627 4.03927 4.04850 4.05609 4.07615 4.09114 4.12700 4.12824 4.14101 4.16259 4.17059 4.18960 4.19291 4.23536 4.31097 4.36166 4.56619 4.67275 4.84064 4.85326 4.93136 5.12776 5.13812 5.14978 5.16551 5.19218 5.24456 5.38399 5.42228 5.47486 5.48876 5.63936 5.82017 5.86332 5.89611 9.77252 23.56690 23.64951 23.80972 23.87340 23.88472 23.91612 23.92742 23.95267 23.96205 23.96370 23.98322 23.99003 24.03491 24.07954 24.09395 24.09439 24.17158 24.18909 24.19364 25.82719 26.11834 26.57385 35.55546 35.56505 35.64442 49.92922 49.94484 49.99232 50.04987 215.76320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.341001 -0.039971 0.089146 -0.038960 -0.332345 0.246494 -0.133966 -0.030702 0.241816 -0.937712 -0.496434 0.061833 0.366382 -0.126000 -0.291216 -0.349838 -0.172699 0.051332 -0.519885 -0.323704 -0.126532 0.215279 -0.385169 -0.636473 0.607663 -0.234471 -0.266375 0.211672 0.178330 0.151340 0.167013 0.161421 0.163047 0.179230 0.169775 0.210241 0.163282 0.179523 0.183286 0.184195 0.176295 0.189653 0.183354 0.188338 0.181511 -0.00000 3.76399680e-01 8.64063032e-01 4.03637061e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9567 2.1962 1.0259 2.6060 -173.5959 -148.6790 -158.3507 -28.4407 -1.1180 -0.4641 -13.3873 11.5295 1.8579 -28.4407 -1.1180 -0.4641 -180.4558 -2.4931 21.2590 54.4125 4.2135 -11.7478 -35.2586 12.3034 4.4867 -12.1425 -10755.9837 -2757.0124 -1394.5262 -490.2458 -92.1810 -40.6158 41.6198 6.8378 -65.0463 -2342.6847 -2074.8457 -735.2297 79.2626 10.9026 -23.7637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1660.5497352 2.67E-9 3.968E-6 -17.1701937,15.7993481,1.3708455,16.1337787,-0.8783314,0.9577975 C01 [X(C19H18Cl1N3O4)] -0.5252019 0.7871233 -0.3947207 -0.000001180 0.000003746 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-0.000001293 -0.000004538 0.000003705 -0.000001901 -0.000000471 0.000004758 -0.000001034 0.000000256 -0.000000390 -0.000001899 -0.000002395 0.000003150 0.000000580 -0.000000240 0.000001063 0.000000150 -0.000000361 -0.000001760 0.000000517 0.000002188 -0.000000690 -0.000000084 -0.000001178 0.000000216 0.000002349 0.000002095 -0.000001628 0.000001675 0.000003807 0.000001359 0.000003305 0.000004680 -0.000001700 0.000003052 0.000006515 -0.000000844 -0.000003251 -0.000006020 0.000000871 -0.000002397 -0.000005315 0.000000420 -0.000003662 -0.000005650 -0.000004257 -0.000001954 -0.000001289 -0.000003829 0.000000227 -0.000000449 -0.000004277 -0.000000866 0.000000000 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5647,-.207,-.8501;2.0986,-.6857,1.8389;4.2941,.5867,.3135;1.6287,-.454,-1.6968;3.6535,-1.4217,-1.3425;-1.0046,-1.6388,.7179;3.1472,.6451,-.4846;-.1797,-.6851,1.2514;1.6348,1.6771,1.1728;2.193,1.6457,-.1136;1.9942,.6902,2.262;.7253,2.6965,1.4661;1.84,2.5951,-1.0724;.9873,-1.2931,1.3777;-2.3295,-1.3033,.3577;.37,3.6491,.5138;.9218,3.5945,-.7651;-.3463,-2.8191,.5242;.9499,-2.6418,.9452;-2.6498,.0259,.065;-3.3142,-2.2926,.2893;2.8697,-.5029,-1.1845;-3.9488,.3639,-.2992;-4.6108,-1.959,-.0899;-4.9158,-.6331,-.3788;5.3576,1.3524,-.2868;1.2389,-1.5723,-2.5244;2.9854,.9095,2.6593;1.2653,.7601,3.0732;.2715,2.7269,2.4511;2.2895,2.535,-2.0566;-.3444,4.4243,.768;.6473,4.3272,-1.5154;-.8323,-3.6736,.0816;1.7618,-3.3497,.9237;-1.8834,.7878,.116;-3.0845,-3.3196,.5441;-4.1977,1.3925,-.5282;-5.3749,-2.7243,-.1422;5.6265,.9352,-1.2606;5.0688,2.4028,-.3862;6.1962,1.2613,.4049;1.842,-1.5971,-3.4341;.1937,-1.392,-2.7679;1.3444,-2.5084,-1.9773; Gaussian 16 GINC-BELVIS22 APULGAR Optimization pyraclostrobin CONF70 octanol EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5647,-.207,-.8501;2.0986,-.6857,1.8389;4.2941,.5867,.3135;1.6287,-.454,-1.6968;3.6535,-1.4217,-1.3425;-1.0046,-1.6388,.7179;3.1472,.6451,-.4846;-.1797,-.6851,1.2514;1.6348,1.6771,1.1728;2.193,1.6457,-.1136;1.9942,.6902,2.262;.7253,2.6965,1.4661;1.84,2.5951,-1.0724;.9873,-1.2931,1.3777;-2.3295,-1.3033,.3577;.37,3.6491,.5138;.9218,3.5945,-.7651;-.3463,-2.8191,.5242;.9499,-2.6418,.9452;-2.6498,.0259,.065;-3.3142,-2.2926,.2893;2.8697,-.5029,-1.1845;-3.9488,.3639,-.2992;-4.6108,-1.959,-.0899;-4.9158,-.6331,-.3788;5.3576,1.3524,-.2868;1.2389,-1.5723,-2.5244;2.9854,.9094,2.6593;1.2653,.7601,3.0732;.2715,2.7269,2.4511;2.2895,2.535,-2.0566;-.3444,4.4243,.768;.6473,4.3272,-1.5154;-.8323,-3.6736,.0816;1.7618,-3.3497,.9237;-1.8834,.7878,.116;-3.0845,-3.3196,.5441;-4.1977,1.3925,-.5282;-5.3749,-2.7243,-.1422;5.6265,.9352,-1.2606;5.0688,2.4028,-.3862;6.1962,1.2613,.4049;1.842,-1.5971,-3.4341;.1937,-1.392,-2.7679;1.3444,-2.5084,-1.9773; Optimization pyraclostrobin CONF70 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/octanol/CONF70/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.767 1.4433 1.3478 1.3985 1.4414 1.3436 1.4448 1.218 1.3692 1.4134 1.3653 1.4315 1.3728 1.3219 1.4027 1.5131 1.3973 1.3947 1.0902 1.0927 1.393 1.0849 1.3915 1.0836 1.4169 1.3982 1.3976 1.3939 1.0844 1.084 1.3743 1.0781 1.0773 1.3908 1.0818 1.3915 1.0827 1.3912 1.0828 1.3909 1.0827 1.0931 1.0939 1.0908 1.0917 1.0883 1.0894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 118.0518 110.1982 116.0679 119.9177 111.5242 128.3939 115.3401 114.9427 125.5835 104.4078 123.4435 117.8913 118.6449 121.235 117.7961 120.9681 115.3361 103.4592 109.0771 110.3114 109.525 108.8522 121.429 118.8941 119.6602 120.2677 118.7917 120.94 123.5972 123.726 112.66 119.5862 120.3272 120.0863 119.9668 119.7754 120.2542 119.4691 119.9767 120.5522 107.446 121.7366 130.7857 103.9594 127.7069 128.3061 119.9867 119.8263 120.1856 120.0123 120.6881 119.2924 124.9175 110.5267 124.5355 119.3425 120.0632 120.5909 119.3054 120.0845 120.6023 119.41 119.3319 121.2577 110.4687 110.6843 104.9964 110.5162 110.1177 109.9261 110.234 105.0123 110.5719 110.3572 110.2082 110.3497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 23 -64.0178 175.4365 59.6941 2.2973 -179.3062 -95.4534 106.0635 -62.0965 60.6412 179.2139 -1.8786 176.5382 -65.8112 175.3267 56.3004 -175.5638 0.1604 23.9559 -156.2668 -150.9672 28.8101 0.1737 -177.986 175.4442 -2.7155 -57.2523 122.4309 98.6103 -81.7065 167.4364 -14.1394 11.4904 -170.0854 178.1188 -0.436 0.7128 -178.9604 179.0529 -0.6202 -42.6338 74.1001 -166.1096 139.0379 -104.2283 15.5621 0.5178 179.0285 178.9396 -2.5497 -179.7084 0.5875 -0.0243 -179.7284 0.2306 179.5385 -178.2689 1.039 0.7846 -179.7156 -179.5178 -0.018 -178.0099 0.1945 0.5427 178.7471 179.5643 -0.0099 -0.2135 -179.7877 -178.818 2.1648 0.9581 -178.0591 -0.8858 179.6174 179.8097 0.3129 -0.4082 -178.5979 177.5246 -0.6651 -0.5397 -179.8741 179.0329 -0.3015 -0.9344 -179.9253 178.0965 -0.8944 -179.6602 0.5634 -0.3294 179.8942 -179.6011 0.1754 -0.6156 179.161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00150 0.00270 0.00332 0.00487 0.00579 0.00703 0.00853 0.00939 0.01087 0.01147 0.01239 0.01537 0.01633 0.01700 0.01756 0.01760 0.01785 0.01834 0.02058 0.02111 0.02152 0.02298 0.02327 0.02511 0.02541 0.02679 0.02717 0.02815 0.02823 0.02893 0.02919 0.03239 0.04538 0.05136 0.05290 0.06231 0.07732 0.08248 0.08300 0.08318 0.08376 0.09102 0.10208 0.10794 0.10806 0.10839 0.11172 0.11530 0.11598 0.11817 0.12125 0.12454 0.12528 0.12626 0.12826 0.14930 0.15342 0.17178 0.17446 0.17958 0.18405 0.18578 0.18616 0.18818 0.18933 0.19026 0.19111 0.19276 0.19784 0.20526 0.20683 0.22125 0.22430 0.22999 0.23052 0.24395 0.24665 0.25077 0.26114 0.26335 0.26708 0.28675 0.29317 0.30170 0.30771 0.31850 0.32183 0.32868 0.33188 0.33480 0.33704 0.34008 0.34199 0.34490 0.34601 0.34871 0.34953 0.35584 0.35738 0.35770 0.36015 0.36027 0.36032 0.36158 0.36190 0.36364 0.37218 0.37350 0.37918 0.39011 0.40085 0.40959 0.41428 0.41898 0.42648 0.44805 0.44958 0.45697 0.46412 0.46593 0.46738 0.47926 0.49479 0.50216 0.50482 0.51110 0.57425 0.75730 0.79657 Angle between quadratic step and forces= 76.80 degrees. 1 2 0.00017138 0.00000004 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.33921 2.72749 2.54689 2.64272 2.72384 2.53895 2.73024 2.30161 2.58733 2.67085 2.58013 2.70524 2.59431 2.49808 2.65068 2.85927 2.64056 2.63565 2.06009 2.06498 2.63233 2.05017 2.62964 2.04779 2.67760 2.64223 2.64102 2.63407 2.04919 2.04854 2.59700 2.03724 2.03589 2.62824 2.04435 2.62956 2.04609 2.62905 2.04623 2.62833 2.04597 2.06559 2.06721 2.06140 2.06309 2.05650 2.05868 2.06039 1.92332 2.02577 2.09296 1.94646 2.24090 2.01306 2.00613 2.19185 1.82226 2.15450 2.05759 2.07074 2.11595 2.05593 2.11129 2.01300 1.80570 1.90375 1.92530 1.91157 1.89983 2.11934 2.07509 2.08846 2.09907 2.07331 2.11080 2.15718 2.15943 1.96629 2.08717 2.10011 2.09590 2.09381 2.09047 2.09883 2.08513 2.09399 2.10403 1.87529 2.12470 2.28264 1.81443 2.22891 2.23936 2.09416 2.09136 2.09763 2.09461 2.10640 2.08204 2.18022 1.92905 2.17355 2.08292 2.09550 2.10471 2.08227 2.09587 2.10491 2.08410 2.08273 2.11635 1.92804 1.93181 1.83253 1.92887 1.92192 1.91857 1.92395 1.83281 1.92984 1.92610 1.92350 1.92597 -1.11732 3.06195 1.04186 0.04010 -3.12948 -1.66598 1.85116 -1.08379 1.05839 3.12787 -0.03279 3.08117 -1.14862 3.06003 0.98263 -3.06417 0.00280 0.41811 -2.72737 -2.63487 0.50283 0.00303 -3.10644 3.06208 -0.04739 -0.99924 2.13682 1.72107 -1.42605 2.92232 -0.24678 0.20055 -2.96855 3.10876 -0.00761 0.01244 -3.12345 3.12506 -0.01083 -0.74410 1.29329 -2.89916 2.42667 -1.81913 0.27161 0.00904 3.12464 3.12309 -0.04450 -3.13650 0.01025 -0.00042 -3.13685 0.00402 3.13354 -3.11138 0.01813 0.01369 -3.13663 -3.13318 -0.00031 -3.10686 0.00339 0.00947 3.11973 3.13399 -0.00017 -0.00373 -3.13789 -3.12096 0.03778 0.01672 -3.10772 -0.01546 3.13491 3.13827 0.00546 -0.00712 -3.11712 3.09839 -0.01161 -0.00942 -3.13940 3.12471 -0.00526 -0.01631 -3.14029 3.10837 -0.01561 -3.13566 0.00983 -0.00575 3.13975 -3.13463 0.00306 -0.01074 3.12695 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 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00011 0.00013 -0.00006 0.00012 -0.00001 -0.00002 -0.00002 -0.00007 -0.00010 0.00056 0.00056 0.00057 0.00005 -0.00000 -0.00012 -0.00011 -0.00006 -0.00005 -0.00000 -0.00001 -0.00006 -0.00007 -0.00002 -0.00001 -0.00022 -0.00021 -0.00004 -0.00006 0.00016 0.00013 0.00002 0.00001 0.00009 0.00008 0.00004 0.00003 -0.00014 -0.00017 -0.00014 -0.00009 -0.00011 -0.00009 -0.00002 -0.00001 -0.00007 -0.00006 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 3.33921 2.72751 2.54686 2.64271 2.72383 2.53896 2.73024 2.30160 2.58735 2.67083 2.58014 2.70524 2.59433 2.49806 2.65068 2.85926 2.64056 2.63565 2.06008 2.06498 2.63233 2.05017 2.62964 2.04779 2.67764 2.64223 2.64104 2.63408 2.04919 2.04854 2.59698 2.03724 2.03589 2.62824 2.04435 2.62956 2.04609 2.62904 2.04623 2.62834 2.04597 2.06559 2.06721 2.06140 2.06309 2.05650 2.05869 2.06040 1.92331 2.02575 2.09296 1.94646 2.24090 2.01306 2.00611 2.19180 1.82226 2.15447 2.05760 2.07076 2.11596 2.05593 2.11128 2.01301 1.80569 1.90373 1.92528 1.91159 1.89985 2.11933 2.07508 2.08848 2.09907 2.07330 2.11080 2.15719 2.15941 1.96629 2.08718 2.10011 2.09589 2.09381 2.09048 2.09883 2.08513 2.09399 2.10403 1.87529 2.12471 2.28263 1.81443 2.22890 2.23938 2.09417 2.09137 2.09762 2.09462 2.10641 2.08204 2.18022 1.92905 2.17356 2.08292 2.09548 2.10472 2.08228 2.09586 2.10491 2.08411 2.08273 2.11634 1.92804 1.93181 1.83253 1.92887 1.92192 1.91857 1.92397 1.83281 1.92983 1.92609 1.92350 1.92597 -1.11733 3.06196 1.04187 0.04020 -3.12936 -1.66604 1.85128 -1.08380 1.05837 3.12786 -0.03286 3.08108 -1.14806 3.06059 0.98320 -3.06412 0.00280 0.41799 -2.72748 -2.63493 0.50278 0.00303 -3.10646 3.06202 -0.04746 -0.99926 2.13681 1.72086 -1.42626 2.92228 -0.24684 0.20071 -2.96842 3.10878 -0.00761 0.01253 -3.12337 3.12510 -0.01080 -0.74424 1.29312 -2.89930 2.42658 -1.81924 0.27152 0.00902 3.12463 3.12302 -0.04456 -3.13653 0.01024 -0.00044 -3.13685 0.00402 3.13353 -3.11139 0.01812 0.01369 -3.13664 -3.13320 -0.00033 -3.10689 0.00337 0.00946 3.11972 3.13399 -0.00017 -0.00373 -3.13789 -3.12097 0.03777 0.01672 -3.10772 -0.01544 3.13493 3.13829 0.00548 -0.00712 -3.11712 3.09841 -0.01160 -0.00942 -3.13939 3.12471 -0.00526 -0.01631 -3.14029 3.10838 -0.01560 -3.13566 0.00983 -0.00575 3.13975 -3.13463 0.00306 -0.01074 3.12695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001106 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.150484e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.767 1.4433 1.3478 1.3985 1.4414 1.3436 1.4448 1.218 1.3692 1.4134 1.3653 1.4315 1.3728 1.3219 1.4027 1.5131 1.3973 1.3947 1.0902 1.0927 1.393 1.0849 1.3915 1.0836 1.4169 1.3982 1.3976 1.3939 1.0844 1.084 1.3743 1.0781 1.0773 1.3908 1.0818 1.3915 1.0827 1.3912 1.0828 1.3909 1.0827 1.0931 1.0939 1.0908 1.0917 1.0883 1.0894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 118.0518 110.1982 116.0679 119.9177 111.5242 128.3939 115.3401 114.9427 125.5835 104.4078 123.4435 117.8913 118.6449 121.235 117.7961 120.9681 115.3361 103.4592 109.0771 110.3114 109.525 108.8522 121.429 118.8941 119.6602 120.2677 118.7917 120.94 123.5972 123.726 112.66 119.5862 120.3272 120.0863 119.9668 119.7754 120.2542 119.4691 119.9767 120.5522 107.446 121.7366 130.7857 103.9594 127.7069 128.3061 119.9867 119.8263 120.1856 120.0123 120.6881 119.2924 124.9175 110.5267 124.5355 119.3425 120.0632 120.5909 119.3054 120.0845 120.6023 119.41 119.3319 121.2577 110.4687 110.6843 104.9964 110.5162 110.1177 109.9261 110.234 105.0123 110.5719 110.3572 110.2082 110.3497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 -64.0178 175.4365 59.6941 2.2973 -179.3062 -95.4534 106.0635 -62.0965 60.6412 179.2139 -1.8786 176.5382 -65.8112 175.3267 56.3004 -175.5638 0.1604 23.9559 -156.2668 -150.9672 28.8101 0.1737 -177.986 175.4442 -2.7155 -57.2523 122.4309 98.6103 -81.7065 167.4364 -14.1394 11.4904 -170.0854 178.1188 -0.436 0.7128 -178.9604 179.0529 -0.6202 -42.6338 74.1001 -166.1096 139.0379 -104.2283 15.5621 0.5178 179.0285 178.9396 -2.5497 -179.7084 0.5875 -0.0243 -179.7284 0.2306 179.5385 -178.2689 1.039 0.7846 -179.7156 -179.5178 -0.018 -178.0099 0.1945 0.5427 178.7471 179.5643 -0.0099 -0.2135 -179.7877 -178.818 2.1648 0.9581 -178.0591 -0.8858 179.6174 179.8097 0.3129 -0.4082 -178.5979 177.5246 -0.6651 -0.5397 -179.8741 179.0329 -0.3015 -0.9344 -179.9253 178.0965 -0.8944 -179.6602 0.5634 -0.3294 179.8942 -179.6011 0.1754 -0.6156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 737 A 710 A 710 1133 737 101 101 2672.9525966031 45 45 45 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 -0.0532137132 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.083599 0.000000 10.949743 2.960775 0.000000 8.240680 3.574305 3.496949 0.000000 10.301883 3.616699 2.680670 2.271982 0.000000 5.951692 3.434369 5.761324 3.764167 5.098090 0.000000 9.756023 2.875625 1.398470 2.232348 2.294339 4.888748 0.000000 6.738904 2.352803 4.744679 3.466327 4.686570 1.369157 3.981363 0.000000 8.652972 2.498317 2.999899 3.574417 4.472628 4.262490 2.469684 2.979723 0.000000 8.981736 3.042490 2.391381 2.689549 3.612778 4.658773 1.431550 3.595223 1.402679 0.000000 9.151171 1.443324 3.016192 4.137051 4.495120 4.098948 2.979166 2.763806 1.513061 2.568300 0.000000 8.181577 3.669417 4.303105 4.554731 5.781191 4.727285 3.725463 3.507225 1.397326 2.398705 2.503782 0.000000 8.862234 4.393895 3.460816 3.119489 4.415446 5.405807 2.420071 4.498769 2.434356 1.394725 3.843295 2.774320 0.000000 7.948297 1.347757 3.949796 3.250876 3.811108 2.126683 3.448163 1.321928 3.046835 3.509165 2.393578 3.999184 4.674196 0.000000 4.538427 4.709900 6.888106 4.539770 6.221004 1.413352 5.873658 2.408825 5.026231 5.419559 5.127817 5.153492 5.884476 3.470138 0.000000 8.051039 4.851210 4.981670 4.827618 6.319773 5.467420 4.211083 4.430740 2.433678 2.780339 3.801180 1.392970 2.405782 5.054929 5.642468 0.000000 8.396748 5.146438 4.645756 4.214015 5.740886 5.770401 3.705408 4.857420 2.817885 2.416230 4.329927 2.413088 1.391547 5.337074 5.984950 1.393891 0.000000 6.883338 3.501018 5.759939 3.798320 4.629848 1.365343 5.022240 2.260636 4.955958 5.175852 4.562149 5.697167 6.053307 2.199044 2.501735 6.507737 6.663685 0.000000 8.100604 2.438179 4.691083 3.496806 3.745901 2.208592 4.204353 2.280005 4.378851 4.587985 3.731942 5.368433 5.682295 1.416927 3.590421 6.332296 6.466668 1.374273 0.000000 4.027170 5.118590 6.970906 4.651789 6.618719 2.429803 5.855776 2.830971 4.723512 5.109592 5.180195 4.526159 5.296425 4.085518 1.398209 4.737910 5.116609 3.689323 4.566069 0.000000 4.026565 5.855097 8.134973 5.635373 7.209049 2.438344 7.139972 3.651732 6.405677 6.782504 6.400652 6.526415 7.232547 4.548333 1.397568 6.994838 7.328951 3.023447 4.328373 2.422266 0.000000 9.444971 3.125496 2.336601 1.343556 1.217960 4.463189 1.372848 3.907114 3.440098 2.494237 3.750795 4.675503 3.266553 3.276078 5.481881 5.135311 4.556208 4.315926 3.577206 5.683801 6.604284 0.000000 2.733552 6.499524 8.268627 5.807771 7.878537 3.703152 7.103960 4.208431 5.921832 6.276844 6.479582 5.513977 6.251852 5.470184 2.415197 5.486813 5.863097 4.877275 5.880467 1.390803 2.793945 6.930168 0.000000 2.732170 7.096346 9.270461 6.616557 8.375977 3.709441 8.192949 4.801781 7.336510 7.699792 7.495087 7.250463 7.957270 5.825555 2.415561 7.524885 7.868103 4.393587 5.697311 2.794585 1.391506 7.699190 2.424477 0.000000 1.767033 7.356811 9.316100 6.678291 8.659307 4.184674 8.164379 5.009100 7.117269 7.469832 7.514845 6.805266 7.519505 6.194193 2.771394 6.861017 7.217971 5.145370 6.339892 2.401291 2.401115 7.828213 1.391231 1.390852 0.000000 12.037006 4.392423 1.441392 4.376768 3.422582 7.101723 2.329221 6.097445 4.011840 3.182884 4.271703 5.132012 3.812509 5.372920 8.158392 5.549015 4.993235 7.112898 6.074511 8.124104 9.424364 3.230694 9.358732 10.505905 10.463919 0.000000 8.097123 4.534661 4.695586 1.444781 2.692526 3.943412 3.566383 4.129884 4.938093 4.132502 5.347814 5.866025 4.453793 3.920174 4.594839 6.103109 5.467290 3.655325 3.642171 4.937696 5.400628 2.366126 5.967626 6.347917 6.585324 5.524868 0.000000 10.235531 2.001014 2.705545 4.761871 4.679202 5.116913 3.159144 3.813481 2.150096 2.976431 1.090151 3.118613 4.251984 3.238181 6.200124 4.353058 4.816083 5.436989 4.437711 6.266277 7.453572 4.096666 7.558652 8.572586 8.604567 3.808265 6.006651 0.000000 8.811086 2.075631 4.101202 4.935447 5.473730 4.056395 4.026462 2.737787 2.142107 3.435179 1.092743 2.573736 4.569834 2.677183 4.955156 3.962071 4.783714 4.680290 4.025058 4.991568 6.167756 4.721947 6.222234 7.206076 7.215458 5.327935 6.064094 1.775491 0.000000 8.138762 3.919066 5.033011 5.400449 6.560464 4.867441 4.606669 3.644865 2.143487 3.382092 2.674200 1.084903 3.859071 4.221961 5.233563 2.147805 3.393978 5.903667 5.617092 4.639296 6.536608 5.513570 5.564081 7.228587 6.797543 5.937417 6.646368 3.272868 2.289748 0.000000 9.347204 5.058093 3.664938 3.082203 4.245669 5.997461 2.603564 5.235338 3.404998 2.139016 4.705431 3.857742 1.083644 5.305130 6.472731 3.395960 2.158998 6.501867 6.132284 5.932349 7.759545 3.213410 6.835051 8.466307 8.047864 3.734202 4.265212 5.036542 5.523931 4.942483 0.000000 7.922094 5.764274 6.037318 5.810806 7.390006 6.099126 5.295461 5.134870 3.409993 3.864675 4.652305 2.148603 3.391817 5.901984 6.075708 1.084382 2.154513 7.247512 7.185866 5.015479 7.359780 6.198343 5.533311 7.725642 6.913077 6.562093 7.021774 5.197922 4.618536 2.468405 4.299413 0.000000 8.544852 6.203780 5.534949 4.884249 6.489764 6.581016 4.568358 5.784683 3.901912 3.397729 5.413923 3.399147 2.149182 6.330364 6.638710 2.157376 1.084043 7.497827 7.396883 5.645315 7.922937 5.327169 6.189581 8.318462 7.539560 5.704906 6.014340 5.880133 5.844730 4.293569 2.490349 2.491295 0.000000 6.763484 4.539331 6.669590 4.425466 5.217407 2.138899 5.899822 3.274914 5.992259 6.122513 5.637905 6.702297 6.911480 3.264627 2.817082 7.433242 7.524499 1.078062 2.233033 4.121803 2.847805 5.035986 5.114528 4.152873 5.111865 7.981907 3.936545 6.497962 5.745157 6.913702 7.270715 8.141513 8.291677 0.000000 9.074799 2.836906 4.720211 3.907681 3.525839 3.259212 4.456616 3.313097 5.034599 5.120193 4.262215 6.158384 6.271464 2.244031 4.609384 7.147588 7.195809 2.210159 1.077348 5.620810 5.223548 3.711651 6.920733 6.600860 7.325718 6.041959 3.914298 4.759234 4.664495 6.440458 6.617431 8.055749 8.131819 2.746477 0.000000 4.882303 4.582154 6.183965 4.142813 6.137285 2.650070 5.068345 2.522183 3.779688 4.172039 4.432930 3.503052 4.306077 3.763418 2.151740 3.663767 4.064845 3.941991 4.525216 1.081821 3.400906 5.094065 2.148884 3.876347 3.385121 7.274157 4.721268 5.494444 4.319742 3.722495 5.018558 4.002263 4.646880 4.583610 5.573025 0.000000 4.872730 5.956319 8.351960 5.953736 7.249919 2.679731 7.457245 3.984757 6.901722 7.275862 6.694942 7.180352 7.864243 4.623976 2.161041 7.777926 8.097411 2.783630 4.110487 3.407435 1.082742 6.809861 3.876359 2.140775 3.379732 9.684318 5.582148 7.694276 6.477667 7.173530 8.361743 8.217398 8.754481 2.326249 4.861147 4.300708 0.000000 2.874858 7.040268 8.571384 6.222704 8.379996 4.575744 7.382954 4.860865 6.082169 6.409121 6.827708 5.469261 6.180274 6.142444 3.397432 5.200137 5.577953 5.803385 6.704080 2.148417 3.876760 7.346576 1.082819 3.405252 2.154369 9.558428 6.506313 7.873388 6.573705 5.534480 6.762013 5.071464 5.749863 6.112529 7.753192 2.477195 4.959142 0.000000 2.872866 7.995855 10.230352 7.524723 9.200527 4.584483 9.170414 5.752449 8.380819 8.739050 8.470098 8.317691 9.011977 6.696021 3.397611 8.605474 8.942219 5.073496 6.418108 3.877233 2.149159 8.602055 3.405223 1.082679 2.154030 11.481599 7.123549 9.536625 8.159145 8.265797 9.490416 8.788477 9.374259 4.646110 7.242862 4.959014 2.464032 4.299222 0.000000 12.251401 4.967896 2.091484 4.254676 3.074733 7.383165 2.614023 6.530449 4.733431 3.689074 5.065826 5.878687 4.138632 5.783373 8.421809 6.176094 5.426955 7.276928 6.287362 8.430883 9.631029 3.110188 9.640326 10.702767 10.694701 1.093062 5.209108 4.726705 6.150784 6.757381 3.785306 7.206928 6.030183 8.047199 6.169872 7.636432 9.861031 9.862043 11.647865 0.000000 11.931667 4.828295 2.094793 4.659786 4.188610 7.378386 2.606124 6.305871 3.840533 2.986297 4.404511 4.731146 3.306566 5.781849 8.308058 4.943889 4.331487 7.577653 6.647335 8.088878 9.632197 3.730458 9.245645 10.621180 10.435992 1.093920 5.919572 3.980719 5.397476 5.582932 3.245384 5.892447 4.952598 8.483195 6.763460 7.155023 10.004370 9.322517 11.636951 1.797103 0.000000 12.906196 4.757842 2.020215 5.312379 4.088625 7.769151 3.235296 6.719848 4.644183 4.054893 4.629439 5.754720 4.789381 5.882426 8.903147 6.297431 5.884923 7.711497 6.561226 8.938240 10.153385 4.086992 10.208869 11.287453 11.299511 1.090848 6.417484 3.938916 5.628875 6.437083 4.789976 7.274259 6.624022 8.593979 6.418285 8.098613 10.350533 10.436494 12.250467 1.790241 1.788849 0.000000 8.904048 5.357290 4.982513 2.090535 2.772525 5.034313 3.928153 5.183877 5.655707 4.654508 6.140082 6.610120 4.811610 4.896573 5.644975 6.728640 5.909560 4.685092 4.589702 5.920615 6.397980 2.704482 6.870698 7.276956 7.478811 5.564554 1.091739 6.687256 6.945008 7.469842 4.378533 7.661239 6.340843 4.880946 4.697673 5.671806 6.562262 7.338990 8.011964 5.045599 5.975024 6.470442 0.000000 7.124465 5.034884 5.497556 2.021439 3.742037 3.694328 4.252803 4.098037 5.198621 4.502218 5.733900 5.909733 4.634794 4.222094 4.017977 6.017693 5.422741 3.628574 3.990133 4.256876 4.739546 3.234027 5.132049 5.529655 5.691321 6.352431 1.088255 6.522645 6.316481 6.649003 4.507663 6.827954 5.872283 3.791836 4.463119 4.169238 5.042982 5.661681 6.299150 6.099361 6.621151 7.289449 1.789637 0.000000 8.313872 4.295869 4.850578 2.092921 2.629828 3.679462 3.927241 4.008957 5.246581 4.631470 5.350299 6.271510 5.206754 3.586207 4.516881 6.713407 6.236496 3.035202 2.952013 5.152380 5.185239 2.641503 6.251726 6.271282 6.727728 5.819782 1.089408 5.989416 6.016385 6.940510 5.131817 7.645338 6.886627 3.214735 3.049200 5.066125 5.160450 6.930555 6.968741 5.541490 6.365806 6.589799 1.788962 1.787641 0.000000 C19H18ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.513,1.0742,.686;-1.9727,-.9938,-1.8094;-4.3264,-.1998,-.1981;-1.4552,-.7557,1.7192;-3.2675,-2.0849,1.3865;1.2859,-1.36,-.7887;-3.1894,.0593,.5739;.2793,-.5702,-1.2761;-1.9495,1.3986,-1.0899;-2.4546,1.2321,.208;-2.1448,.3858,-2.197;-1.2599,2.5796,-1.3765;-2.262,2.2098,1.1839;-.7534,-1.3874,-1.3915;2.5322,-.7853,-.4509;-1.0659,3.5609,-.4071;-1.5605,3.3731,.8825;.8706,-2.6486,-.6119;-.447,-2.7134,-.9971;2.6012,.5737,-.1294;3.6891,-1.5691,-.4329;-2.6782,-1.0298,1.2352;3.8217,1.1459,.2131;4.9085,-1.002,-.0755;4.963,.351,.2424;-5.4989,.3346,.4479;-.8359,-1.7969,2.5064;-3.1706,.4201,-2.5645;-1.4661,.6121,-3.0229;-.8485,2.7184,-2.3708;-2.6636,2.0427,2.1764;-.5201,4.4641,-.6568;-1.4096,4.1278,1.6459;1.5232,-3.4039,-.2045;-1.1079,-3.5639,-.9758;1.7024,1.1758,-.1414;3.6523,-2.615,-.7103;3.8762,2.1978,.4642;5.8057,-1.6078,-.0623;-5.6554,-.1481,1.416;-5.4131,1.4184,.5692;-6.324,.1001,-.226;-1.3971,-1.9571,3.429;.1622,-1.4254,2.73;-.7764,-2.7235,1.9365; 0.3227782 0.1059274 0.0948991 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 710 RedAO= T EigKep= 2.00D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.69D-07 NBFU= 706 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 724 724 724 724 724 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54973515637 -1660.54973516 1 1.654585126174e+03 -9.241178107032e+03 3.253141070962e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773767501 LenY= 3773223595 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 13943 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.11D-14 1.00D-09 XBig12= 3.43D+02 1.03D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.11D-14 1.00D-09 XBig12= 5.71D+01 1.05D+00. 135 vectors produced by pass 2 Test12= 6.11D-14 1.00D-09 XBig12= 4.76D-01 4.86D-02. 135 vectors produced by pass 3 Test12= 6.11D-14 1.00D-09 XBig12= 2.07D-03 3.94D-03. 135 vectors produced by pass 4 Test12= 6.11D-14 1.00D-09 XBig12= 6.29D-06 2.57D-04. 125 vectors produced by pass 5 Test12= 6.11D-14 1.00D-09 XBig12= 1.28D-08 1.12D-05. 58 vectors produced by pass 6 Test12= 6.11D-14 1.00D-09 XBig12= 1.90D-11 3.47D-07. 3 vectors produced by pass 7 Test12= 6.11D-14 1.00D-09 XBig12= 2.46D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 861 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 373.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.359 47.697 397.728 30.827 8.956 289.552 462.245 59.649 451.411 32.905 14.685 332.504 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT168343S 2022-05-12T23:43:51.000 -101.55903 -19.17951 -19.17268 -19.16396 -19.11144 -14.40172 -14.39853 -14.33085 -10.33335 -10.25654 -10.24166 -10.23483 -10.23300 -10.22537 -10.21880 -10.21495 -10.21316 -10.19682 -10.19357 -10.19264 -10.19180 -10.18845 -10.18392 -10.18177 -10.18119 -10.18078 -10.17029 -9.47356 -7.23801 -7.22848 -7.22816 -1.13424 -1.09492 -1.08978 -1.05189 -1.02615 -0.91049 -0.90335 -0.87044 -0.85868 -0.82450 -0.79970 -0.78358 -0.76828 -0.76027 -0.73537 -0.72970 -0.70264 -0.67946 -0.64530 -0.64368 -0.62814 -0.61328 -0.59989 -0.58505 -0.56923 -0.55801 -0.55287 -0.53380 -0.52018 -0.50920 -0.49683 -0.49293 -0.48777 -0.47904 -0.47675 -0.46986 -0.46271 -0.45786 -0.45515 -0.45033 -0.44706 -0.43987 -0.43761 -0.43244 -0.43097 -0.41367 -0.40728 -0.40505 -0.39262 -0.38988 -0.38463 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2.92337 2.93207 2.93911 2.94145 2.95004 2.95671 2.98823 2.99728 3.02536 3.03669 3.04748 3.05592 3.07443 3.07607 3.08113 3.09765 3.12334 3.13157 3.13989 3.16460 3.17849 3.19080 3.19635 3.20981 3.22305 3.22513 3.23581 3.25578 3.29966 3.33051 3.34241 3.35656 3.36837 3.38761 3.39209 3.40460 3.42121 3.44573 3.45062 3.48101 3.51051 3.53711 3.54980 3.56918 3.57063 3.59985 3.61905 3.62686 3.72162 3.74179 3.76819 3.80199 3.80735 3.81285 3.82188 3.86144 3.89594 3.89883 3.92324 3.95407 3.98177 3.99627 4.03927 4.04850 4.05609 4.07615 4.09114 4.12700 4.12824 4.14101 4.16259 4.17059 4.18960 4.19291 4.23536 4.31097 4.36166 4.56619 4.67275 4.84064 4.85326 4.93136 5.12776 5.13812 5.14978 5.16551 5.19218 5.24456 5.38399 5.42228 5.47486 5.48876 5.63936 5.82017 5.86332 5.89611 9.77252 23.56690 23.64951 23.80972 23.87340 23.88472 23.91612 23.92742 23.95267 23.96205 23.96370 23.98322 23.99003 24.03491 24.07954 24.09395 24.09439 24.17158 24.18909 24.19364 25.82719 26.11834 26.57385 35.55546 35.56505 35.64442 49.92922 49.94484 49.99232 50.04987 215.76320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.341001 -0.039971 0.089146 -0.038960 -0.332345 0.246494 -0.133966 -0.030702 0.241816 -0.937712 -0.496434 0.061833 0.366382 -0.126000 -0.291216 -0.349838 -0.172699 0.051332 -0.519885 -0.323704 -0.126532 0.215279 -0.385169 -0.636472 0.607663 -0.234471 -0.266375 0.211672 0.178330 0.151340 0.167013 0.161421 0.163047 0.179230 0.169775 0.210241 0.163282 0.179523 0.183286 0.184195 0.176295 0.189653 0.183354 0.188338 0.181511 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C 0.341001 -0.039971 0.089146 -0.038960 -0.332345 0.246494 -0.133966 -0.030702 0.241816 -0.937712 -0.106431 0.213173 0.533395 -0.126000 -0.291216 -0.188418 -0.009652 0.230562 -0.350110 -0.113464 0.036750 0.215279 -0.205646 -0.453186 0.607663 0.315672 0.286829 0.00000 3.76399755e-01 8.64063478e-01 4.03636898e-01 4.32358889e+02 4.76974806e+01 3.97727834e+02 3.08270922e+01 8.95597933e+00 2.89552383e+02 -9.6023 0.0010 0.0013 0.0023 2.1916 5.7960 13.0797 22.3750 28.3807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3369 22.0233 28.1534 41.8469 56.8119 61.7310 68.7218 81.8829 83.6642 90.5086 107.7837 135.9561 145.2715 152.8346 165.4783 184.1098 199.9715 216.5487 259.2042 273.3790 286.2646 298.5448 330.3258 335.7311 358.2455 379.3054 387.7185 402.3574 422.0025 456.4922 464.6584 472.0465 505.7579 522.3809 532.3183 551.9337 600.0679 612.1158 637.1836 643.4179 671.4957 703.4083 707.3958 717.8395 743.9944 755.7644 757.7704 762.4136 773.2501 788.1180 825.7919 842.2467 844.9516 870.2419 889.1882 936.2535 953.1104 961.2050 972.5196 983.6563 988.6953 994.3647 1010.1714 1012.0687 1022.1052 1028.0273 1047.8208 1068.7101 1077.5673 1083.5350 1099.2944 1128.5894 1138.7889 1140.5344 1169.5692 1169.7816 1184.4765 1205.2128 1208.8200 1211.2707 1215.8035 1251.4069 1265.8676 1287.5962 1291.9696 1311.9006 1321.1099 1333.6584 1339.7790 1349.5151 1398.8897 1417.4677 1429.5647 1451.9996 1458.7426 1468.1726 1469.3912 1474.2708 1476.1437 1478.4651 1483.5798 1486.9907 1503.3251 1520.5766 1525.8051 1575.0542 1614.8591 1619.2504 1630.8265 1640.0925 1711.2560 3023.1865 3052.2287 3059.4079 3100.2831 3117.8630 3133.6276 3134.3557 3160.4359 3165.3122 3175.7558 3185.6602 3194.1133 3195.8584 3196.4014 3207.8204 3212.4047 3256.4734 3271.7446 7.0903 5.4360 5.1174 4.6565 7.5136 4.7728 3.0584 3.6271 4.6848 6.6029 3.3827 4.8163 2.7147 4.4934 1.7022 1.3122 6.4680 3.3859 3.3149 4.4492 9.3317 6.0811 4.3950 6.0042 5.6007 5.4774 4.0901 6.4286 2.9997 4.0566 3.7830 6.0465 7.3834 3.2727 4.2185 4.4205 4.2291 5.1009 5.4826 6.4272 6.1118 4.2921 3.8552 3.8793 3.2023 2.1654 4.5164 3.7603 2.2345 2.5143 1.2708 4.3563 1.5845 1.3815 1.4212 5.8739 6.8019 1.3294 1.5001 1.3730 5.1855 6.3646 1.3489 2.2095 4.0308 9.1408 2.0406 2.0516 2.2647 3.6349 2.2677 5.1709 1.9904 1.3690 1.2716 1.2684 1.1148 1.1407 1.5709 1.5143 2.5159 2.2387 2.6966 2.9437 1.8751 2.6755 2.8520 1.6450 2.0569 5.1771 2.0147 3.3456 3.3167 3.1954 1.1405 1.0669 1.3317 1.1805 1.2348 1.6202 1.0639 1.0526 2.7898 2.4436 2.7101 5.7323 6.2242 7.2300 5.7879 6.1508 11.2608 1.0298 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Gaussian 16 12-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/octa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyraclostrobin CONF70 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 737 A 710 A 710 1133 737 101 101 2672.9525966031 45 45 45 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 -0.0532137132 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.083599 0.000000 10.949743 2.960775 0.000000 8.240680 3.574305 3.496949 0.000000 10.301883 3.616699 2.680670 2.271982 0.000000 5.951692 3.434369 5.761324 3.764167 5.098090 0.000000 9.756023 2.875625 1.398470 2.232348 2.294339 4.888748 0.000000 6.738904 2.352803 4.744679 3.466327 4.686570 1.369157 3.981363 0.000000 8.652972 2.498317 2.999899 3.574417 4.472628 4.262490 2.469684 2.979723 0.000000 8.981736 3.042490 2.391381 2.689549 3.612778 4.658773 1.431550 3.595223 1.402679 0.000000 9.151171 1.443324 3.016192 4.137051 4.495120 4.098948 2.979166 2.763806 1.513061 2.568300 0.000000 8.181577 3.669417 4.303105 4.554731 5.781191 4.727285 3.725463 3.507225 1.397326 2.398705 2.503782 0.000000 8.862234 4.393895 3.460816 3.119489 4.415446 5.405807 2.420071 4.498769 2.434356 1.394725 3.843295 2.774320 0.000000 7.948297 1.347757 3.949796 3.250876 3.811108 2.126683 3.448163 1.321928 3.046835 3.509165 2.393578 3.999184 4.674196 0.000000 4.538427 4.709900 6.888106 4.539770 6.221004 1.413352 5.873658 2.408825 5.026231 5.419559 5.127817 5.153492 5.884476 3.470138 0.000000 8.051039 4.851210 4.981670 4.827618 6.319773 5.467420 4.211083 4.430740 2.433678 2.780339 3.801180 1.392970 2.405782 5.054929 5.642468 0.000000 8.396748 5.146438 4.645756 4.214015 5.740886 5.770401 3.705408 4.857420 2.817885 2.416230 4.329927 2.413088 1.391547 5.337074 5.984950 1.393891 0.000000 6.883338 3.501018 5.759939 3.798320 4.629848 1.365343 5.022240 2.260636 4.955958 5.175852 4.562149 5.697167 6.053307 2.199044 2.501735 6.507737 6.663685 0.000000 8.100604 2.438179 4.691083 3.496806 3.745901 2.208592 4.204353 2.280005 4.378851 4.587985 3.731942 5.368433 5.682295 1.416927 3.590421 6.332296 6.466668 1.374273 0.000000 4.027170 5.118590 6.970906 4.651789 6.618719 2.429803 5.855776 2.830971 4.723512 5.109592 5.180195 4.526159 5.296425 4.085518 1.398209 4.737910 5.116609 3.689323 4.566069 0.000000 4.026565 5.855097 8.134973 5.635373 7.209049 2.438344 7.139972 3.651732 6.405677 6.782504 6.400652 6.526415 7.232547 4.548333 1.397568 6.994838 7.328951 3.023447 4.328373 2.422266 0.000000 9.444971 3.125496 2.336601 1.343556 1.217960 4.463189 1.372848 3.907114 3.440098 2.494237 3.750795 4.675503 3.266553 3.276078 5.481881 5.135311 4.556208 4.315926 3.577206 5.683801 6.604284 0.000000 2.733552 6.499524 8.268627 5.807771 7.878537 3.703152 7.103960 4.208431 5.921832 6.276844 6.479582 5.513977 6.251852 5.470184 2.415197 5.486813 5.863097 4.877275 5.880467 1.390803 2.793945 6.930168 0.000000 2.732170 7.096346 9.270461 6.616557 8.375977 3.709441 8.192949 4.801781 7.336510 7.699792 7.495087 7.250463 7.957270 5.825555 2.415561 7.524885 7.868103 4.393587 5.697311 2.794585 1.391506 7.699190 2.424477 0.000000 1.767033 7.356811 9.316100 6.678291 8.659307 4.184674 8.164379 5.009100 7.117269 7.469832 7.514845 6.805266 7.519505 6.194193 2.771394 6.861017 7.217971 5.145370 6.339892 2.401291 2.401115 7.828213 1.391231 1.390852 0.000000 12.037006 4.392423 1.441392 4.376768 3.422582 7.101723 2.329221 6.097445 4.011840 3.182884 4.271703 5.132012 3.812509 5.372920 8.158392 5.549015 4.993235 7.112898 6.074511 8.124104 9.424364 3.230694 9.358732 10.505905 10.463919 0.000000 8.097123 4.534661 4.695586 1.444781 2.692526 3.943412 3.566383 4.129884 4.938093 4.132502 5.347814 5.866025 4.453793 3.920174 4.594839 6.103109 5.467290 3.655325 3.642171 4.937696 5.400628 2.366126 5.967626 6.347917 6.585324 5.524868 0.000000 10.235531 2.001014 2.705545 4.761871 4.679202 5.116913 3.159144 3.813481 2.150096 2.976431 1.090151 3.118613 4.251984 3.238181 6.200124 4.353058 4.816083 5.436989 4.437711 6.266277 7.453572 4.096666 7.558652 8.572586 8.604567 3.808265 6.006651 0.000000 8.811086 2.075631 4.101202 4.935447 5.473730 4.056395 4.026462 2.737787 2.142107 3.435179 1.092743 2.573736 4.569834 2.677183 4.955156 3.962071 4.783714 4.680290 4.025058 4.991568 6.167756 4.721947 6.222234 7.206076 7.215458 5.327935 6.064094 1.775491 0.000000 8.138762 3.919066 5.033011 5.400449 6.560464 4.867441 4.606669 3.644865 2.143487 3.382092 2.674200 1.084903 3.859071 4.221961 5.233563 2.147805 3.393978 5.903667 5.617092 4.639296 6.536608 5.513570 5.564081 7.228587 6.797543 5.937417 6.646368 3.272868 2.289748 0.000000 9.347204 5.058093 3.664938 3.082203 4.245669 5.997461 2.603564 5.235338 3.404998 2.139016 4.705431 3.857742 1.083644 5.305130 6.472731 3.395960 2.158998 6.501867 6.132284 5.932349 7.759545 3.213410 6.835051 8.466307 8.047864 3.734202 4.265212 5.036542 5.523931 4.942483 0.000000 7.922094 5.764274 6.037318 5.810806 7.390006 6.099126 5.295461 5.134870 3.409993 3.864675 4.652305 2.148603 3.391817 5.901984 6.075708 1.084382 2.154513 7.247512 7.185866 5.015479 7.359780 6.198343 5.533311 7.725642 6.913077 6.562093 7.021774 5.197922 4.618536 2.468405 4.299413 0.000000 8.544852 6.203780 5.534949 4.884249 6.489764 6.581016 4.568358 5.784683 3.901912 3.397729 5.413923 3.399147 2.149182 6.330364 6.638710 2.157376 1.084043 7.497827 7.396883 5.645315 7.922937 5.327169 6.189581 8.318462 7.539560 5.704906 6.014340 5.880133 5.844730 4.293569 2.490349 2.491295 0.000000 6.763484 4.539331 6.669590 4.425466 5.217407 2.138899 5.899822 3.274914 5.992259 6.122513 5.637905 6.702297 6.911480 3.264627 2.817082 7.433242 7.524499 1.078062 2.233033 4.121803 2.847805 5.035986 5.114528 4.152873 5.111865 7.981907 3.936545 6.497962 5.745157 6.913702 7.270715 8.141513 8.291677 0.000000 9.074799 2.836906 4.720211 3.907681 3.525839 3.259212 4.456616 3.313097 5.034599 5.120193 4.262215 6.158384 6.271464 2.244031 4.609384 7.147588 7.195809 2.210159 1.077348 5.620810 5.223548 3.711651 6.920733 6.600860 7.325718 6.041959 3.914298 4.759234 4.664495 6.440458 6.617431 8.055749 8.131819 2.746477 0.000000 4.882303 4.582154 6.183965 4.142813 6.137285 2.650070 5.068345 2.522183 3.779688 4.172039 4.432930 3.503052 4.306077 3.763418 2.151740 3.663767 4.064845 3.941991 4.525216 1.081821 3.400906 5.094065 2.148884 3.876347 3.385121 7.274157 4.721268 5.494444 4.319742 3.722495 5.018558 4.002263 4.646880 4.583610 5.573025 0.000000 4.872730 5.956319 8.351960 5.953736 7.249919 2.679731 7.457245 3.984757 6.901722 7.275862 6.694942 7.180352 7.864243 4.623976 2.161041 7.777926 8.097411 2.783630 4.110487 3.407435 1.082742 6.809861 3.876359 2.140775 3.379732 9.684318 5.582148 7.694276 6.477667 7.173530 8.361743 8.217398 8.754481 2.326249 4.861147 4.300708 0.000000 2.874858 7.040268 8.571384 6.222704 8.379996 4.575744 7.382954 4.860865 6.082169 6.409121 6.827708 5.469261 6.180274 6.142444 3.397432 5.200137 5.577953 5.803385 6.704080 2.148417 3.876760 7.346576 1.082819 3.405252 2.154369 9.558428 6.506313 7.873388 6.573705 5.534480 6.762013 5.071464 5.749863 6.112529 7.753192 2.477195 4.959142 0.000000 2.872866 7.995855 10.230352 7.524723 9.200527 4.584483 9.170414 5.752449 8.380819 8.739050 8.470098 8.317691 9.011977 6.696021 3.397611 8.605474 8.942219 5.073496 6.418108 3.877233 2.149159 8.602055 3.405223 1.082679 2.154030 11.481599 7.123549 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7.711497 6.561226 8.938240 10.153385 4.086992 10.208869 11.287453 11.299511 1.090848 6.417484 3.938916 5.628875 6.437083 4.789976 7.274259 6.624022 8.593979 6.418285 8.098613 10.350533 10.436494 12.250467 1.790241 1.788849 0.000000 8.904048 5.357290 4.982513 2.090535 2.772525 5.034313 3.928153 5.183877 5.655707 4.654508 6.140082 6.610120 4.811610 4.896573 5.644975 6.728640 5.909560 4.685092 4.589702 5.920615 6.397980 2.704482 6.870698 7.276956 7.478811 5.564554 1.091739 6.687256 6.945008 7.469842 4.378533 7.661239 6.340843 4.880946 4.697673 5.671806 6.562262 7.338990 8.011964 5.045599 5.975024 6.470442 0.000000 7.124465 5.034884 5.497556 2.021439 3.742037 3.694328 4.252803 4.098037 5.198621 4.502218 5.733900 5.909733 4.634794 4.222094 4.017977 6.017693 5.422741 3.628574 3.990133 4.256876 4.739546 3.234027 5.132049 5.529655 5.691321 6.352431 1.088255 6.522645 6.316481 6.649003 4.507663 6.827954 5.872283 3.791836 4.463119 4.169238 5.042982 5.661681 6.299150 6.099361 6.621151 7.289449 1.789637 0.000000 8.313872 4.295869 4.850578 2.092921 2.629828 3.679462 3.927241 4.008957 5.246581 4.631470 5.350299 6.271510 5.206754 3.586207 4.516881 6.713407 6.236496 3.035202 2.952013 5.152380 5.185239 2.641503 6.251726 6.271282 6.727728 5.819782 1.089408 5.989416 6.016385 6.940510 5.131817 7.645338 6.886627 3.214735 3.049200 5.066125 5.160450 6.930555 6.968741 5.541490 6.365806 6.589799 1.788962 1.787641 0.000000 C19H18ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.513,1.0742,.686;-1.9727,-.9938,-1.8094;-4.3264,-.1998,-.1981;-1.4552,-.7557,1.7192;-3.2675,-2.0849,1.3865;1.2859,-1.36,-.7887;-3.1894,.0593,.5739;.2793,-.5702,-1.2761;-1.9495,1.3986,-1.0899;-2.4546,1.2321,.208;-2.1448,.3858,-2.197;-1.2599,2.5796,-1.3765;-2.262,2.2098,1.1839;-.7534,-1.3874,-1.3915;2.5322,-.7853,-.4509;-1.0659,3.5609,-.4071;-1.5605,3.3731,.8825;.8706,-2.6486,-.6119;-.447,-2.7134,-.9971;2.6012,.5737,-.1294;3.6891,-1.5691,-.4329;-2.6782,-1.0298,1.2352;3.8217,1.1459,.2131;4.9085,-1.002,-.0755;4.963,.351,.2424;-5.4989,.3346,.4479;-.8359,-1.7969,2.5064;-3.1706,.4201,-2.5645;-1.4661,.6121,-3.0229;-.8485,2.7184,-2.3708;-2.6636,2.0427,2.1764;-.5201,4.4641,-.6568;-1.4096,4.1278,1.6459;1.5232,-3.4039,-.2045;-1.1079,-3.5639,-.9758;1.7024,1.1758,-.1414;3.6523,-2.615,-.7103;3.8762,2.1978,.4642;5.8057,-1.6078,-.0623;-5.6554,-.1481,1.416;-5.4131,1.4184,.5692;-6.324,.1001,-.226;-1.3971,-1.9571,3.429;.1622,-1.4254,2.73;-.7764,-2.7235,1.9365; 0.3227782 0.1059274 0.0948991 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 710 RedAO= T EigKep= 2.00D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.69D-07 NBFU= 706 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 721 721 721 721 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54973515673 -1660.54973516 1 1.654585125269e+03 -9.241178106391e+03 3.253141071227e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773767501 LenY= 3773223595 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. PT1536.900S 2022-05-12T23:45:36.000 -101.55903 -19.17951 -19.17268 -19.16396 -19.11144 -14.40172 -14.39853 -14.33085 -10.33335 -10.25654 -10.24166 -10.23483 -10.23300 -10.22537 -10.21880 -10.21495 -10.21316 -10.19682 -10.19357 -10.19264 -10.19180 -10.18845 -10.18392 -10.18177 -10.18119 -10.18078 -10.17029 -9.47356 -7.23801 -7.22848 -7.22816 -1.13424 -1.09492 -1.08978 -1.05189 -1.02615 -0.91049 -0.90335 -0.87044 -0.85868 -0.82450 -0.79970 -0.78358 -0.76828 -0.76027 -0.73537 -0.72970 -0.70264 -0.67946 -0.64530 -0.64368 -0.62814 -0.61328 -0.59989 -0.58505 -0.56923 -0.55801 -0.55287 -0.53380 -0.52018 -0.50920 -0.49683 -0.49293 -0.48777 -0.47904 -0.47675 -0.46986 -0.46271 -0.45786 -0.45515 -0.45033 -0.44706 -0.43987 -0.43761 -0.43244 -0.43097 -0.41367 -0.40728 -0.40505 -0.39262 -0.38988 -0.38463 -0.37732 -0.37071 -0.36899 -0.36324 -0.35602 -0.34980 -0.33628 -0.32326 -0.31648 -0.31179 -0.30572 -0.30090 -0.28212 -0.27534 -0.27406 -0.26338 -0.25881 -0.24914 -0.22106 -0.04062 -0.03519 -0.03100 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0.35712 0.36054 0.36788 0.37296 0.37497 0.37976 0.38229 0.38630 0.39139 0.39257 0.39876 0.40051 0.40596 0.41216 0.41859 0.42872 0.43089 0.43560 0.44093 0.45220 0.45816 0.45966 0.46031 0.46665 0.46794 0.47760 0.49106 0.49314 0.49611 0.50453 0.50660 0.51309 0.51703 0.52203 0.53242 0.53379 0.54236 0.54452 0.54760 0.54942 0.55515 0.56600 0.56624 0.57412 0.57883 0.58316 0.58702 0.59596 0.59692 0.59955 0.60699 0.61527 0.62136 0.62290 0.63232 0.63569 0.63984 0.64426 0.65102 0.65557 0.66011 0.66466 0.67193 0.67949 0.68534 0.68666 0.69460 0.69558 0.70105 0.70228 0.70779 0.70896 0.71574 0.72265 0.72656 0.72857 0.73098 0.73244 0.73781 0.74461 0.75156 0.75307 0.75640 0.76637 0.76928 0.77523 0.78043 0.78335 0.78510 0.79336 0.79546 0.80638 0.81511 0.82195 0.82667 0.83348 0.83996 0.84865 0.84904 0.85468 0.85878 0.86195 0.86330 0.86557 0.87345 0.88457 0.88816 0.89516 0.89969 0.90601 0.91246 0.91468 0.92370 0.93008 0.93282 0.94327 0.94652 0.94993 0.95966 0.96088 0.96962 0.97655 0.99336 0.99430 1.00621 1.01118 1.01770 1.02010 1.02815 1.03824 1.04750 1.05671 1.06022 1.06661 1.07108 1.08124 1.08776 1.09097 1.09535 1.09731 1.10521 1.11433 1.11722 1.12467 1.13863 1.14079 1.14182 1.15572 1.15911 1.16631 1.18172 1.19309 1.19694 1.20095 1.21224 1.22105 1.22547 1.23755 1.24896 1.26627 1.27102 1.28777 1.29702 1.30064 1.31281 1.31851 1.32416 1.34024 1.35109 1.36035 1.37058 1.38412 1.39142 1.40296 1.42542 1.42973 1.44493 1.45181 1.45655 1.45733 1.47426 1.47680 1.49142 1.49530 1.51162 1.51938 1.52429 1.52942 1.53384 1.53916 1.54901 1.55317 1.57278 1.57417 1.57552 1.57978 1.58506 1.59058 1.59275 1.60040 1.60437 1.60920 1.61558 1.62191 1.63081 1.64204 1.64708 1.65784 1.66439 1.67096 1.68676 1.69525 1.69761 1.70555 1.71301 1.72290 1.72927 1.73929 1.74926 1.75265 1.76341 1.76681 1.77115 1.77766 1.78340 1.78543 1.79914 1.80619 1.80831 1.81995 1.82234 1.83391 1.84940 1.85490 1.86319 1.86516 1.88374 1.89511 1.90192 1.91017 1.91586 1.91800 1.92220 1.92452 1.93479 1.94397 1.94974 1.95144 1.95565 1.96271 1.97131 1.98351 1.98494 1.99507 2.00775 2.00957 2.02278 2.02573 2.02772 2.05556 2.05654 2.06308 2.07112 2.07726 2.08619 2.09515 2.10924 2.11516 2.12279 2.13772 2.14570 2.16215 2.16825 2.17909 2.19617 2.20799 2.21171 2.23383 2.24674 2.25486 2.26746 2.27474 2.28627 2.29054 2.30409 2.32401 2.36369 2.38637 2.39559 2.40076 2.41425 2.42101 2.43080 2.44208 2.44816 2.45950 2.47628 2.47942 2.49076 2.51251 2.52095 2.52727 2.53106 2.53798 2.54727 2.55722 2.56769 2.57274 2.59113 2.60038 2.60198 2.62181 2.63276 2.63783 2.65376 2.65830 2.66990 2.67670 2.68168 2.68330 2.70226 2.70590 2.71737 2.72419 2.72876 2.73773 2.75524 2.76199 2.76785 2.76982 2.77901 2.78533 2.78744 2.79922 2.80093 2.80226 2.81830 2.82932 2.83343 2.83745 2.84729 2.84869 2.85583 2.87169 2.88267 2.88824 2.89557 2.90240 2.91183 2.91733 2.92337 2.93207 2.93911 2.94145 2.95004 2.95671 2.98823 2.99728 3.02536 3.03669 3.04748 3.05592 3.07443 3.07607 3.08113 3.09765 3.12334 3.13157 3.13989 3.16460 3.17849 3.19080 3.19635 3.20981 3.22305 3.22513 3.23581 3.25578 3.29966 3.33051 3.34241 3.35656 3.36837 3.38761 3.39209 3.40460 3.42121 3.44573 3.45062 3.48101 3.51051 3.53711 3.54980 3.56918 3.57063 3.59985 3.61905 3.62686 3.72162 3.74179 3.76819 3.80199 3.80735 3.81285 3.82188 3.86144 3.89594 3.89883 3.92324 3.95407 3.98177 3.99627 4.03927 4.04850 4.05609 4.07615 4.09114 4.12700 4.12824 4.14101 4.16259 4.17059 4.18960 4.19291 4.23536 4.31097 4.36166 4.56619 4.67275 4.84064 4.85326 4.93136 5.12776 5.13812 5.14978 5.16551 5.19218 5.24456 5.38399 5.42228 5.47486 5.48876 5.63936 5.82017 5.86332 5.89611 9.77252 23.56690 23.64951 23.80972 23.87340 23.88472 23.91612 23.92742 23.95267 23.96205 23.96370 23.98322 23.99003 24.03491 24.07954 24.09395 24.09439 24.17158 24.18909 24.19364 25.82719 26.11834 26.57385 35.55546 35.56505 35.64442 49.92922 49.94484 49.99232 50.04987 215.76320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.341001 -0.039971 0.089146 -0.038960 -0.332345 0.246494 -0.133966 -0.030702 0.241816 -0.937712 -0.496434 0.061833 0.366382 -0.126000 -0.291216 -0.349838 -0.172699 0.051332 -0.519885 -0.323704 -0.126532 0.215279 -0.385169 -0.636473 0.607663 -0.234471 -0.266375 0.211672 0.178330 0.151340 0.167013 0.161421 0.163047 0.179230 0.169775 0.210241 0.163282 0.179523 0.183286 0.184195 0.176295 0.189653 0.183354 0.188338 0.181511 -0.00000 0.9567 2.1962 1.0259 2.6060 -173.5959 -148.6790 -158.3507 -28.4407 -1.1180 -0.4641 -13.3873 11.5295 1.8579 -28.4407 -1.1180 -0.4641 -180.4558 -2.4931 21.2590 54.4125 4.2135 -11.7478 -35.2585 12.3034 4.4867 -12.1425 -10755.9836 -2757.0123 -1394.5262 -490.2458 -92.1809 -40.6158 41.6198 6.8378 -65.0463 -2342.6847 -2074.8457 -735.2297 79.2626 10.9026 -23.7637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 APULGAR 2022-05-12T00:00:00.000 0 Wavefunction pyraclostrobin CONF70 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5497352 RMSD=3.151e-09 Dipole=-0.5252014,0.7871228,-0.3947208 Quadrupole=-17.1701933,15.799349,1.3708443,16.1337793,-0.8783302,0.9577959 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.5646662577 -0.2070332106 -0.8500721781 0 2.0985998598 -0.6857094398 1.838879948 0 4.2941138958 0.5866781937 0.313450074 0 1.6286766647 -0.4539649718 -1.6968125257 0 3.6535022688 -1.4216663492 -1.3424969645 0 -1.0046184715 -1.6387887852 0.7179137273 0 3.1471940143 0.6451299747 -0.4845949542 0 -0.179673436 -0.6851284327 1.2513829142 0 1.6348297744 1.6771075618 1.1728476529 0 2.1929867931 1.6457280133 -0.113614079 0 1.9941703343 0.6902353435 2.2620269214 0 0.7252605412 2.696532955 1.4660618277 0 1.839966334 2.5950887635 -1.0724405221 0 0.9873440214 -1.2930764475 1.3777249137 0 -2.3294842298 -1.3032919585 0.3577235337 0 0.3700001928 3.649068794 0.5137854161 0 0.9217540904 3.5945003945 -0.7650896286 0 -0.3462510455 -2.8191242709 0.5242047884 0 0.949891251 -2.6418456982 0.9451716869 0 -2.6497547691 0.0258868691 0.0649787134 0 -3.3142203287 -2.2926373292 0.2892605257 0 2.8697460954 -0.5028739215 -1.1844673346 0 -3.9487757571 0.3638982684 -0.2991986639 0 -4.6108362745 -1.9590234398 -0.0899192953 0 -4.9158060614 -0.6331191252 -0.378778353 0 5.3575947528 1.352421388 -0.2867627276 0 1.2389343089 -1.5722692352 -2.5243919475 0 2.9854009711 0.9094500479 2.659311279 0 1.2652852164 0.7601091916 3.0731565052 0 0.271542467 2.7269395071 2.451064619 0 2.2894714642 2.5349919991 -2.0566243943 0 -0.3443519103 4.4242858088 0.7679986462 0 0.6472899637 4.3272322534 -1.5153708598 0 -0.8322988369 -3.673550349 0.0815630063 0 1.7617599543 -3.3497188335 0.9236588883 0 -1.8834238941 0.7877759244 0.115955938 0 -3.0844528724 -3.3195724312 0.5440974126 0 -4.197700864 1.3925454211 -0.5281501222 0 -5.374899915 -2.7243143464 -0.1421790127 0 5.6264626112 0.9351755774 -1.2606210136 0 5.0688236318 2.4028404498 -0.386219189 0 6.1961693221 1.2612800228 0.4049278072 0 1.8420421214 -1.5970736503 -3.4340841115 0 0.1937202153 -1.3919526127 -2.7679311185 0 1.3444018626 -2.50842957 -1.9773176159 Gaussian 16 12-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5647,-.207,-.8501;2.0986,-.6857,1.8389;4.2941,.5867,.3135;1.6287,-.454,-1.6968;3.6535,-1.4217,-1.3425;-1.0046,-1.6388,.7179;3.1472,.6451,-.4846;-.1797,-.6851,1.2514;1.6348,1.6771,1.1728;2.193,1.6457,-.1136;1.9942,.6902,2.262;.7253,2.6965,1.4661;1.84,2.5951,-1.0724;.9873,-1.2931,1.3777;-2.3295,-1.3033,.3577;.37,3.6491,.5138;.9218,3.5945,-.7651;-.3463,-2.8191,.5242;.9499,-2.6418,.9452;-2.6498,.0259,.065;-3.3142,-2.2926,.2893;2.8697,-.5029,-1.1845;-3.9488,.3639,-.2992;-4.6108,-1.959,-.0899;-4.9158,-.6331,-.3788;5.3576,1.3524,-.2868;1.2389,-1.5723,-2.5244;2.9854,.9094,2.6593;1.2653,.7601,3.0732;.2715,2.7269,2.4511;2.2895,2.535,-2.0566;-.3444,4.4243,.768;.6473,4.3272,-1.5154;-.8323,-3.6736,.0816;1.7618,-3.3497,.9237;-1.8834,.7878,.116;-3.0845,-3.3196,.5441;-4.1977,1.3925,-.5282;-5.3749,-2.7243,-.1422;5.6265,.9352,-1.2606;5.0688,2.4028,-.3862;6.1962,1.2613,.4049;1.842,-1.5971,-3.4341;.1937,-1.392,-2.7679;1.3444,-2.5084,-1.9773; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/octa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 pyraclostrobin CONF70 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 737 A 710 A 710 1133 737 101 101 2672.9525966031 45 45 45 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 -0.0532137132 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.083599 0.000000 10.949743 2.960775 0.000000 8.240680 3.574305 3.496949 0.000000 10.301883 3.616699 2.680670 2.271982 0.000000 5.951692 3.434369 5.761324 3.764167 5.098090 0.000000 9.756023 2.875625 1.398470 2.232348 2.294339 4.888748 0.000000 6.738904 2.352803 4.744679 3.466327 4.686570 1.369157 3.981363 0.000000 8.652972 2.498317 2.999899 3.574417 4.472628 4.262490 2.469684 2.979723 0.000000 8.981736 3.042490 2.391381 2.689549 3.612778 4.658773 1.431550 3.595223 1.402679 0.000000 9.151171 1.443324 3.016192 4.137051 4.495120 4.098948 2.979166 2.763806 1.513061 2.568300 0.000000 8.181577 3.669417 4.303105 4.554731 5.781191 4.727285 3.725463 3.507225 1.397326 2.398705 2.503782 0.000000 8.862234 4.393895 3.460816 3.119489 4.415446 5.405807 2.420071 4.498769 2.434356 1.394725 3.843295 2.774320 0.000000 7.948297 1.347757 3.949796 3.250876 3.811108 2.126683 3.448163 1.321928 3.046835 3.509165 2.393578 3.999184 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1.789637 0.000000 8.313872 4.295869 4.850578 2.092921 2.629828 3.679462 3.927241 4.008957 5.246581 4.631470 5.350299 6.271510 5.206754 3.586207 4.516881 6.713407 6.236496 3.035202 2.952013 5.152380 5.185239 2.641503 6.251726 6.271282 6.727728 5.819782 1.089408 5.989416 6.016385 6.940510 5.131817 7.645338 6.886627 3.214735 3.049200 5.066125 5.160450 6.930555 6.968741 5.541490 6.365806 6.589799 1.788962 1.787641 0.000000 C19H18ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 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0.3227782 0.1059274 0.0948991 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 710 RedAO= T EigKep= 2.00D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.69D-07 NBFU= 706 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 721 721 721 721 721 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54973515673 -1660.54973516 1 1.654585125269e+03 -9.241178106391e+03 3.253141071227e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773767501 LenY= 3773223595 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3452 285.33 0.3879 0.000 101 102 0.68379 101 103 0.13394 -1660.39005066 2 Singlet-A 4.4316 279.77 0.0615 0.000 96 102 -0.11720 101 103 0.57078 101 104 -0.38018 3 Singlet-A 4.4970 275.71 0.1070 0.000 96 102 0.12069 101 102 -0.12532 101 103 0.38038 101 104 0.55932 4 Singlet-A 4.8008 258.26 0.0169 0.000 101 105 0.69384 5 Singlet-A 5.0000 247.97 0.0444 0.000 98 103 -0.14919 99 102 0.11625 99 103 0.32884 100 102 0.37744 100 103 0.30581 100 105 0.28066 6 Singlet-A 5.1073 242.76 0.0537 0.000 95 103 0.15855 97 103 0.10517 98 103 0.11786 99 102 -0.15206 99 103 -0.19534 100 102 0.15119 100 103 0.44291 100 104 0.13986 100 105 -0.33970 7 Singlet-A 5.1771 239.48 0.0340 0.000 99 102 -0.18300 99 103 -0.11983 100 102 0.55406 100 103 -0.34124 8 Singlet-A 5.3721 230.79 0.0099 0.000 96 102 0.14668 98 102 0.10088 98 104 0.12314 99 103 -0.10394 99 104 0.10214 100 104 -0.33482 101 106 0.48936 101 107 -0.14949 101 108 0.10815 9 Singlet-A 5.3802 230.44 0.0077 0.000 96 102 -0.11018 98 102 -0.15727 98 104 -0.12921 99 102 -0.25114 99 103 0.12027 100 104 0.35301 101 106 0.40420 101 107 -0.15612 10 Singlet-A 5.3912 229.97 0.0156 0.000 98 102 0.21661 98 103 0.11564 99 102 0.52224 99 104 -0.10957 100 102 0.11866 100 103 -0.12167 100 104 0.27729 100 105 -0.10968 PT60420.500S 2022-05-13T00:48:45.000 -101.55903 -19.17951 -19.17268 -19.16396 -19.11144 -14.40172 -14.39853 -14.33085 -10.33335 -10.25654 -10.24166 -10.23483 -10.23300 -10.22537 -10.21880 -10.21495 -10.21316 -10.19682 -10.19357 -10.19264 -10.19180 -10.18845 -10.18392 -10.18177 -10.18119 -10.18078 -10.17029 -9.47356 -7.23801 -7.22848 -7.22816 -1.13424 -1.09492 -1.08978 -1.05189 -1.02615 -0.91049 -0.90335 -0.87044 -0.85868 -0.82450 -0.79970 -0.78358 -0.76828 -0.76027 -0.73537 -0.72970 -0.70264 -0.67946 -0.64530 -0.64368 -0.62814 -0.61328 -0.59989 -0.58505 -0.56923 -0.55801 -0.55287 -0.53380 -0.52018 -0.50920 -0.49683 -0.49293 -0.48777 -0.47904 -0.47675 -0.46986 -0.46271 -0.45786 -0.45515 -0.45033 -0.44706 -0.43987 -0.43761 -0.43244 -0.43097 -0.41367 -0.40728 -0.40505 -0.39262 -0.38988 -0.38463 -0.37732 -0.37071 -0.36899 -0.36324 -0.35602 -0.34980 -0.33628 -0.32326 -0.31648 -0.31179 -0.30572 -0.30090 -0.28212 -0.27534 -0.27406 -0.26338 -0.25881 -0.24914 -0.22106 -0.04062 -0.03519 -0.03100 -0.02302 0.00115 0.00727 0.01124 0.01333 0.01517 0.01925 0.02362 0.02965 0.03079 0.03548 0.03632 0.03833 0.04009 0.04899 0.05022 0.05457 0.05538 0.05888 0.05973 0.06392 0.06787 0.06934 0.07334 0.07668 0.07794 0.08104 0.08973 0.09450 0.09582 0.09852 0.10055 0.10337 0.10706 0.10804 0.11205 0.11347 0.11775 0.12087 0.12227 0.12564 0.12677 0.13441 0.13538 0.13870 0.13923 0.14285 0.14681 0.14780 0.15090 0.15199 0.15639 0.15814 0.16053 0.16282 0.16844 0.16879 0.17272 0.17472 0.17795 0.17861 0.18145 0.18336 0.18814 0.19052 0.19132 0.19280 0.19449 0.19883 0.19904 0.20307 0.20370 0.20553 0.21142 0.21235 0.21741 0.21764 0.21878 0.22355 0.22427 0.22705 0.22810 0.22974 0.23117 0.23305 0.23857 0.23910 0.24324 0.24426 0.24769 0.25020 0.25392 0.25792 0.25990 0.26462 0.26652 0.26863 0.27256 0.27588 0.27634 0.27949 0.28068 0.28393 0.29043 0.29360 0.29443 0.29860 0.30122 0.30312 0.30902 0.31249 0.31428 0.31679 0.31955 0.32408 0.32500 0.32905 0.33167 0.33455 0.33821 0.34134 0.34463 0.35031 0.35078 0.35514 0.35712 0.36054 0.36788 0.37296 0.37497 0.37976 0.38229 0.38630 0.39139 0.39257 0.39876 0.40051 0.40596 0.41216 0.41859 0.42872 0.43089 0.43560 0.44093 0.45220 0.45816 0.45966 0.46031 0.46665 0.46794 0.47760 0.49106 0.49314 0.49611 0.50453 0.50660 0.51309 0.51703 0.52203 0.53242 0.53379 0.54236 0.54452 0.54760 0.54942 0.55515 0.56600 0.56624 0.57412 0.57883 0.58316 0.58702 0.59596 0.59692 0.59955 0.60699 0.61527 0.62136 0.62290 0.63232 0.63569 0.63984 0.64426 0.65102 0.65557 0.66011 0.66466 0.67193 0.67949 0.68534 0.68666 0.69460 0.69558 0.70105 0.70228 0.70779 0.70896 0.71574 0.72265 0.72656 0.72857 0.73098 0.73244 0.73781 0.74461 0.75156 0.75307 0.75640 0.76637 0.76928 0.77523 0.78043 0.78335 0.78510 0.79336 0.79546 0.80638 0.81511 0.82195 0.82667 0.83348 0.83996 0.84865 0.84904 0.85468 0.85878 0.86195 0.86330 0.86557 0.87345 0.88457 0.88816 0.89516 0.89969 0.90601 0.91246 0.91468 0.92370 0.93008 0.93282 0.94327 0.94652 0.94993 0.95966 0.96088 0.96962 0.97655 0.99336 0.99430 1.00621 1.01118 1.01770 1.02010 1.02815 1.03824 1.04750 1.05671 1.06022 1.06661 1.07108 1.08124 1.08776 1.09097 1.09535 1.09731 1.10521 1.11433 1.11722 1.12467 1.13863 1.14079 1.14182 1.15572 1.15911 1.16631 1.18172 1.19309 1.19694 1.20095 1.21224 1.22105 1.22547 1.23755 1.24896 1.26627 1.27102 1.28777 1.29702 1.30064 1.31281 1.31851 1.32416 1.34024 1.35109 1.36035 1.37058 1.38412 1.39142 1.40296 1.42542 1.42973 1.44493 1.45181 1.45655 1.45733 1.47426 1.47680 1.49142 1.49530 1.51162 1.51938 1.52429 1.52942 1.53384 1.53916 1.54901 1.55317 1.57278 1.57417 1.57552 1.57978 1.58506 1.59058 1.59275 1.60040 1.60437 1.60920 1.61558 1.62191 1.63081 1.64204 1.64708 1.65784 1.66439 1.67096 1.68676 1.69525 1.69761 1.70555 1.71301 1.72290 1.72927 1.73929 1.74926 1.75265 1.76341 1.76681 1.77115 1.77766 1.78340 1.78543 1.79914 1.80619 1.80831 1.81995 1.82234 1.83391 1.84940 1.85490 1.86319 1.86516 1.88374 1.89511 1.90192 1.91017 1.91586 1.91800 1.92220 1.92452 1.93479 1.94397 1.94974 1.95144 1.95565 1.96271 1.97131 1.98351 1.98494 1.99507 2.00775 2.00957 2.02278 2.02573 2.02772 2.05556 2.05654 2.06308 2.07112 2.07726 2.08619 2.09515 2.10924 2.11516 2.12279 2.13772 2.14570 2.16215 2.16825 2.17909 2.19617 2.20799 2.21171 2.23383 2.24674 2.25486 2.26746 2.27474 2.28627 2.29054 2.30409 2.32401 2.36369 2.38637 2.39559 2.40076 2.41425 2.42101 2.43080 2.44208 2.44816 2.45950 2.47628 2.47942 2.49076 2.51251 2.52095 2.52727 2.53106 2.53798 2.54727 2.55722 2.56769 2.57274 2.59113 2.60038 2.60198 2.62181 2.63276 2.63783 2.65376 2.65830 2.66990 2.67670 2.68168 2.68330 2.70226 2.70590 2.71737 2.72419 2.72876 2.73773 2.75524 2.76199 2.76785 2.76982 2.77901 2.78533 2.78744 2.79922 2.80093 2.80226 2.81830 2.82932 2.83343 2.83745 2.84729 2.84869 2.85583 2.87169 2.88267 2.88824 2.89557 2.90240 2.91183 2.91733 2.92337 2.93207 2.93911 2.94145 2.95004 2.95671 2.98823 2.99728 3.02536 3.03669 3.04748 3.05592 3.07443 3.07607 3.08113 3.09765 3.12334 3.13157 3.13989 3.16460 3.17849 3.19080 3.19635 3.20981 3.22305 3.22513 3.23581 3.25578 3.29966 3.33051 3.34241 3.35656 3.36837 3.38761 3.39209 3.40460 3.42121 3.44573 3.45062 3.48101 3.51051 3.53711 3.54980 3.56918 3.57063 3.59985 3.61905 3.62686 3.72162 3.74179 3.76819 3.80199 3.80735 3.81285 3.82188 3.86144 3.89594 3.89883 3.92324 3.95407 3.98177 3.99627 4.03927 4.04850 4.05609 4.07615 4.09114 4.12700 4.12824 4.14101 4.16259 4.17059 4.18960 4.19291 4.23536 4.31097 4.36166 4.56619 4.67275 4.84064 4.85326 4.93136 5.12776 5.13812 5.14978 5.16551 5.19218 5.24456 5.38399 5.42228 5.47486 5.48876 5.63936 5.82017 5.86332 5.89611 9.77252 23.56690 23.64951 23.80972 23.87340 23.88472 23.91612 23.92742 23.95267 23.96205 23.96370 23.98322 23.99003 24.03491 24.07954 24.09395 24.09439 24.17158 24.18909 24.19364 25.82719 26.11834 26.57385 35.55546 35.56505 35.64442 49.92922 49.94484 49.99232 50.04987 215.76320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.341001 -0.039971 0.089146 -0.038960 -0.332345 0.246494 -0.133966 -0.030702 0.241816 -0.937712 -0.496434 0.061833 0.366382 -0.126000 -0.291216 -0.349838 -0.172699 0.051332 -0.519885 -0.323704 -0.126532 0.215279 -0.385169 -0.636473 0.607663 -0.234471 -0.266375 0.211672 0.178330 0.151340 0.167013 0.161421 0.163047 0.179230 0.169775 0.210241 0.163282 0.179523 0.183286 0.184195 0.176295 0.189653 0.183354 0.188338 0.181511 -0.00000 0.9567 2.1962 1.0259 2.6060 -173.5959 -148.6790 -158.3507 -28.4407 -1.1180 -0.4641 -13.3873 11.5295 1.8579 -28.4407 -1.1180 -0.4641 -180.4558 -2.4931 21.2590 54.4125 4.2135 -11.7478 -35.2585 12.3034 4.4867 -12.1425 -10755.9836 -2757.0123 -1394.5262 -490.2458 -92.1809 -40.6158 41.6198 6.8378 -65.0463 -2342.6847 -2074.8457 -735.2297 79.2626 10.9026 -23.7637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 APULGAR 2022-05-13T00:00:00.000 0 Electronic spectrum pyraclostrobin CONF70 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5497352 RMSD=3.493e-09 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.5646662577 -0.2070332106 -0.8500721781 0 2.0985998598 -0.6857094398 1.838879948 0 4.2941138958 0.5866781937 0.313450074 0 1.6286766647 -0.4539649718 -1.6968125257 0 3.6535022688 -1.4216663492 -1.3424969645 0 -1.0046184715 -1.6387887852 0.7179137273 0 3.1471940143 0.6451299747 -0.4845949542 0 -0.179673436 -0.6851284327 1.2513829142 0 1.6348297744 1.6771075618 1.1728476529 0 2.1929867931 1.6457280133 -0.113614079 0 1.9941703343 0.6902353435 2.2620269214 0 0.7252605412 2.696532955 1.4660618277 0 1.839966334 2.5950887635 -1.0724405221 0 0.9873440214 -1.2930764475 1.3777249137 0 -2.3294842298 -1.3032919585 0.3577235337 0 0.3700001928 3.649068794 0.5137854161 0 0.9217540904 3.5945003945 -0.7650896286 0 -0.3462510455 -2.8191242709 0.5242047884 0 0.949891251 -2.6418456982 0.9451716869 0 -2.6497547691 0.0258868691 0.0649787134 0 -3.3142203287 -2.2926373292 0.2892605257 0 2.8697460954 -0.5028739215 -1.1844673346 0 -3.9487757571 0.3638982684 -0.2991986639 0 -4.6108362745 -1.9590234398 -0.0899192953 0 -4.9158060614 -0.6331191252 -0.378778353 0 5.3575947528 1.352421388 -0.2867627276 0 1.2389343089 -1.5722692352 -2.5243919475 0 2.9854009711 0.9094500479 2.659311279 0 1.2652852164 0.7601091916 3.0731565052 0 0.271542467 2.7269395071 2.451064619 0 2.2894714642 2.5349919991 -2.0566243943 0 -0.3443519103 4.4242858088 0.7679986462 0 0.6472899637 4.3272322534 -1.5153708598 0 -0.8322988369 -3.673550349 0.0815630063 0 1.7617599543 -3.3497188335 0.9236588883 0 -1.8834238941 0.7877759244 0.115955938 0 -3.0844528724 -3.3195724312 0.5440974126 0 -4.197700864 1.3925454211 -0.5281501222 0 -5.374899915 -2.7243143464 -0.1421790127 0 5.6264626112 0.9351755774 -1.2606210136 0 5.0688236318 2.4028404498 -0.386219189 0 6.1961693221 1.2612800228 0.4049278072 0 1.8420421214 -1.5970736503 -3.4340841115 0 0.1937202153 -1.3919526127 -2.7679311185 0 1.3444018626 -2.50842957 -1.9773176159 Gaussian 16 13-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.5647,-.207,-.8501;2.0986,-.6857,1.8389;4.2941,.5867,.3135;1.6287,-.454,-1.6968;3.6535,-1.4217,-1.3425;-1.0046,-1.6388,.7179;3.1472,.6451,-.4846;-.1797,-.6851,1.2514;1.6348,1.6771,1.1728;2.193,1.6457,-.1136;1.9942,.6902,2.262;.7253,2.6965,1.4661;1.84,2.5951,-1.0724;.9873,-1.2931,1.3777;-2.3295,-1.3033,.3577;.37,3.6491,.5138;.9218,3.5945,-.7651;-.3463,-2.8191,.5242;.9499,-2.6418,.9452;-2.6498,.0259,.065;-3.3142,-2.2926,.2893;2.8697,-.5029,-1.1845;-3.9488,.3639,-.2992;-4.6108,-1.959,-.0899;-4.9158,-.6331,-.3788;5.3576,1.3524,-.2868;1.2389,-1.5723,-2.5244;2.9854,.9094,2.6593;1.2653,.7601,3.0732;.2715,2.7269,2.4511;2.2895,2.535,-2.0566;-.3444,4.4243,.768;.6473,4.3272,-1.5154;-.8323,-3.6736,.0816;1.7618,-3.3497,.9237;-1.8834,.7878,.116;-3.0845,-3.3196,.5441;-4.1977,1.3925,-.5282;-5.3749,-2.7243,-.1422;5.6265,.9352,-1.2606;5.0688,2.4028,-.3862;6.1962,1.2613,.4049;1.842,-1.5971,-3.4341;.1937,-1.392,-2.7679;1.3444,-2.5084,-1.9773; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/octa #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyraclostrobin CONF70 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1385 A 1223 A 1223 1781 1385 101 101 2672.9525966031 45 45 45 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 -0.0532137132 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.083599 0.000000 10.949743 2.960775 0.000000 8.240680 3.574305 3.496949 0.000000 10.301883 3.616699 2.680670 2.271982 0.000000 5.951692 3.434369 5.761324 3.764167 5.098090 0.000000 9.756023 2.875625 1.398470 2.232348 2.294339 4.888748 0.000000 6.738904 2.352803 4.744679 3.466327 4.686570 1.369157 3.981363 0.000000 8.652972 2.498317 2.999899 3.574417 4.472628 4.262490 2.469684 2.979723 0.000000 8.981736 3.042490 2.391381 2.689549 3.612778 4.658773 1.431550 3.595223 1.402679 0.000000 9.151171 1.443324 3.016192 4.137051 4.495120 4.098948 2.979166 2.763806 1.513061 2.568300 0.000000 8.181577 3.669417 4.303105 4.554731 5.781191 4.727285 3.725463 3.507225 1.397326 2.398705 2.503782 0.000000 8.862234 4.393895 3.460816 3.119489 4.415446 5.405807 2.420071 4.498769 2.434356 1.394725 3.843295 2.774320 0.000000 7.948297 1.347757 3.949796 3.250876 3.811108 2.126683 3.448163 1.321928 3.046835 3.509165 2.393578 3.999184 4.674196 0.000000 4.538427 4.709900 6.888106 4.539770 6.221004 1.413352 5.873658 2.408825 5.026231 5.419559 5.127817 5.153492 5.884476 3.470138 0.000000 8.051039 4.851210 4.981670 4.827618 6.319773 5.467420 4.211083 4.430740 2.433678 2.780339 3.801180 1.392970 2.405782 5.054929 5.642468 0.000000 8.396748 5.146438 4.645756 4.214015 5.740886 5.770401 3.705408 4.857420 2.817885 2.416230 4.329927 2.413088 1.391547 5.337074 5.984950 1.393891 0.000000 6.883338 3.501018 5.759939 3.798320 4.629848 1.365343 5.022240 2.260636 4.955958 5.175852 4.562149 5.697167 6.053307 2.199044 2.501735 6.507737 6.663685 0.000000 8.100604 2.438179 4.691083 3.496806 3.745901 2.208592 4.204353 2.280005 4.378851 4.587985 3.731942 5.368433 5.682295 1.416927 3.590421 6.332296 6.466668 1.374273 0.000000 4.027170 5.118590 6.970906 4.651789 6.618719 2.429803 5.855776 2.830971 4.723512 5.109592 5.180195 4.526159 5.296425 4.085518 1.398209 4.737910 5.116609 3.689323 4.566069 0.000000 4.026565 5.855097 8.134973 5.635373 7.209049 2.438344 7.139972 3.651732 6.405677 6.782504 6.400652 6.526415 7.232547 4.548333 1.397568 6.994838 7.328951 3.023447 4.328373 2.422266 0.000000 9.444971 3.125496 2.336601 1.343556 1.217960 4.463189 1.372848 3.907114 3.440098 2.494237 3.750795 4.675503 3.266553 3.276078 5.481881 5.135311 4.556208 4.315926 3.577206 5.683801 6.604284 0.000000 2.733552 6.499524 8.268627 5.807771 7.878537 3.703152 7.103960 4.208431 5.921832 6.276844 6.479582 5.513977 6.251852 5.470184 2.415197 5.486813 5.863097 4.877275 5.880467 1.390803 2.793945 6.930168 0.000000 2.732170 7.096346 9.270461 6.616557 8.375977 3.709441 8.192949 4.801781 7.336510 7.699792 7.495087 7.250463 7.957270 5.825555 2.415561 7.524885 7.868103 4.393587 5.697311 2.794585 1.391506 7.699190 2.424477 0.000000 1.767033 7.356811 9.316100 6.678291 8.659307 4.184674 8.164379 5.009100 7.117269 7.469832 7.514845 6.805266 7.519505 6.194193 2.771394 6.861017 7.217971 5.145370 6.339892 2.401291 2.401115 7.828213 1.391231 1.390852 0.000000 12.037006 4.392423 1.441392 4.376768 3.422582 7.101723 2.329221 6.097445 4.011840 3.182884 4.271703 5.132012 3.812509 5.372920 8.158392 5.549015 4.993235 7.112898 6.074511 8.124104 9.424364 3.230694 9.358732 10.505905 10.463919 0.000000 8.097123 4.534661 4.695586 1.444781 2.692526 3.943412 3.566383 4.129884 4.938093 4.132502 5.347814 5.866025 4.453793 3.920174 4.594839 6.103109 5.467290 3.655325 3.642171 4.937696 5.400628 2.366126 5.967626 6.347917 6.585324 5.524868 0.000000 10.235531 2.001014 2.705545 4.761871 4.679202 5.116913 3.159144 3.813481 2.150096 2.976431 1.090151 3.118613 4.251984 3.238181 6.200124 4.353058 4.816083 5.436989 4.437711 6.266277 7.453572 4.096666 7.558652 8.572586 8.604567 3.808265 6.006651 0.000000 8.811086 2.075631 4.101202 4.935447 5.473730 4.056395 4.026462 2.737787 2.142107 3.435179 1.092743 2.573736 4.569834 2.677183 4.955156 3.962071 4.783714 4.680290 4.025058 4.991568 6.167756 4.721947 6.222234 7.206076 7.215458 5.327935 6.064094 1.775491 0.000000 8.138762 3.919066 5.033011 5.400449 6.560464 4.867441 4.606669 3.644865 2.143487 3.382092 2.674200 1.084903 3.859071 4.221961 5.233563 2.147805 3.393978 5.903667 5.617092 4.639296 6.536608 5.513570 5.564081 7.228587 6.797543 5.937417 6.646368 3.272868 2.289748 0.000000 9.347204 5.058093 3.664938 3.082203 4.245669 5.997461 2.603564 5.235338 3.404998 2.139016 4.705431 3.857742 1.083644 5.305130 6.472731 3.395960 2.158998 6.501867 6.132284 5.932349 7.759545 3.213410 6.835051 8.466307 8.047864 3.734202 4.265212 5.036542 5.523931 4.942483 0.000000 7.922094 5.764274 6.037318 5.810806 7.390006 6.099126 5.295461 5.134870 3.409993 3.864675 4.652305 2.148603 3.391817 5.901984 6.075708 1.084382 2.154513 7.247512 7.185866 5.015479 7.359780 6.198343 5.533311 7.725642 6.913077 6.562093 7.021774 5.197922 4.618536 2.468405 4.299413 0.000000 8.544852 6.203780 5.534949 4.884249 6.489764 6.581016 4.568358 5.784683 3.901912 3.397729 5.413923 3.399147 2.149182 6.330364 6.638710 2.157376 1.084043 7.497827 7.396883 5.645315 7.922937 5.327169 6.189581 8.318462 7.539560 5.704906 6.014340 5.880133 5.844730 4.293569 2.490349 2.491295 0.000000 6.763484 4.539331 6.669590 4.425466 5.217407 2.138899 5.899822 3.274914 5.992259 6.122513 5.637905 6.702297 6.911480 3.264627 2.817082 7.433242 7.524499 1.078062 2.233033 4.121803 2.847805 5.035986 5.114528 4.152873 5.111865 7.981907 3.936545 6.497962 5.745157 6.913702 7.270715 8.141513 8.291677 0.000000 9.074799 2.836906 4.720211 3.907681 3.525839 3.259212 4.456616 3.313097 5.034599 5.120193 4.262215 6.158384 6.271464 2.244031 4.609384 7.147588 7.195809 2.210159 1.077348 5.620810 5.223548 3.711651 6.920733 6.600860 7.325718 6.041959 3.914298 4.759234 4.664495 6.440458 6.617431 8.055749 8.131819 2.746477 0.000000 4.882303 4.582154 6.183965 4.142813 6.137285 2.650070 5.068345 2.522183 3.779688 4.172039 4.432930 3.503052 4.306077 3.763418 2.151740 3.663767 4.064845 3.941991 4.525216 1.081821 3.400906 5.094065 2.148884 3.876347 3.385121 7.274157 4.721268 5.494444 4.319742 3.722495 5.018558 4.002263 4.646880 4.583610 5.573025 0.000000 4.872730 5.956319 8.351960 5.953736 7.249919 2.679731 7.457245 3.984757 6.901722 7.275862 6.694942 7.180352 7.864243 4.623976 2.161041 7.777926 8.097411 2.783630 4.110487 3.407435 1.082742 6.809861 3.876359 2.140775 3.379732 9.684318 5.582148 7.694276 6.477667 7.173530 8.361743 8.217398 8.754481 2.326249 4.861147 4.300708 0.000000 2.874858 7.040268 8.571384 6.222704 8.379996 4.575744 7.382954 4.860865 6.082169 6.409121 6.827708 5.469261 6.180274 6.142444 3.397432 5.200137 5.577953 5.803385 6.704080 2.148417 3.876760 7.346576 1.082819 3.405252 2.154369 9.558428 6.506313 7.873388 6.573705 5.534480 6.762013 5.071464 5.749863 6.112529 7.753192 2.477195 4.959142 0.000000 2.872866 7.995855 10.230352 7.524723 9.200527 4.584483 9.170414 5.752449 8.380819 8.739050 8.470098 8.317691 9.011977 6.696021 3.397611 8.605474 8.942219 5.073496 6.418108 3.877233 2.149159 8.602055 3.405223 1.082679 2.154030 11.481599 7.123549 9.536625 8.159145 8.265797 9.490416 8.788477 9.374259 4.646110 7.242862 4.959014 2.464032 4.299222 0.000000 12.251401 4.967896 2.091484 4.254676 3.074733 7.383165 2.614023 6.530449 4.733431 3.689074 5.065826 5.878687 4.138632 5.783373 8.421809 6.176094 5.426955 7.276928 6.287362 8.430883 9.631029 3.110188 9.640326 10.702767 10.694701 1.093062 5.209108 4.726705 6.150784 6.757381 3.785306 7.206928 6.030183 8.047199 6.169872 7.636432 9.861031 9.862043 11.647865 0.000000 11.931667 4.828295 2.094793 4.659786 4.188610 7.378386 2.606124 6.305871 3.840533 2.986297 4.404511 4.731146 3.306566 5.781849 8.308058 4.943889 4.331487 7.577653 6.647335 8.088878 9.632197 3.730458 9.245645 10.621180 10.435992 1.093920 5.919572 3.980719 5.397476 5.582932 3.245384 5.892447 4.952598 8.483195 6.763460 7.155023 10.004370 9.322517 11.636951 1.797103 0.000000 12.906196 4.757842 2.020215 5.312379 4.088625 7.769151 3.235296 6.719848 4.644183 4.054893 4.629439 5.754720 4.789381 5.882426 8.903147 6.297431 5.884923 7.711497 6.561226 8.938240 10.153385 4.086992 10.208869 11.287453 11.299511 1.090848 6.417484 3.938916 5.628875 6.437083 4.789976 7.274259 6.624022 8.593979 6.418285 8.098613 10.350533 10.436494 12.250467 1.790241 1.788849 0.000000 8.904048 5.357290 4.982513 2.090535 2.772525 5.034313 3.928153 5.183877 5.655707 4.654508 6.140082 6.610120 4.811610 4.896573 5.644975 6.728640 5.909560 4.685092 4.589702 5.920615 6.397980 2.704482 6.870698 7.276956 7.478811 5.564554 1.091739 6.687256 6.945008 7.469842 4.378533 7.661239 6.340843 4.880946 4.697673 5.671806 6.562262 7.338990 8.011964 5.045599 5.975024 6.470442 0.000000 7.124465 5.034884 5.497556 2.021439 3.742037 3.694328 4.252803 4.098037 5.198621 4.502218 5.733900 5.909733 4.634794 4.222094 4.017977 6.017693 5.422741 3.628574 3.990133 4.256876 4.739546 3.234027 5.132049 5.529655 5.691321 6.352431 1.088255 6.522645 6.316481 6.649003 4.507663 6.827954 5.872283 3.791836 4.463119 4.169238 5.042982 5.661681 6.299150 6.099361 6.621151 7.289449 1.789637 0.000000 8.313872 4.295869 4.850578 2.092921 2.629828 3.679462 3.927241 4.008957 5.246581 4.631470 5.350299 6.271510 5.206754 3.586207 4.516881 6.713407 6.236496 3.035202 2.952013 5.152380 5.185239 2.641503 6.251726 6.271282 6.727728 5.819782 1.089408 5.989416 6.016385 6.940510 5.131817 7.645338 6.886627 3.214735 3.049200 5.066125 5.160450 6.930555 6.968741 5.541490 6.365806 6.589799 1.788962 1.787641 0.000000 C19H18ClN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.513,1.0742,.686;-1.9727,-.9938,-1.8094;-4.3264,-.1998,-.1981;-1.4552,-.7557,1.7192;-3.2675,-2.0849,1.3865;1.2859,-1.36,-.7887;-3.1894,.0593,.5739;.2793,-.5702,-1.2761;-1.9495,1.3986,-1.0899;-2.4546,1.2321,.208;-2.1448,.3858,-2.197;-1.2599,2.5796,-1.3765;-2.262,2.2098,1.1839;-.7534,-1.3874,-1.3915;2.5322,-.7853,-.4509;-1.0659,3.5609,-.4071;-1.5605,3.3731,.8825;.8706,-2.6486,-.6119;-.447,-2.7134,-.9971;2.6012,.5737,-.1294;3.6891,-1.5691,-.4329;-2.6782,-1.0298,1.2352;3.8217,1.1459,.2131;4.9085,-1.002,-.0755;4.963,.351,.2424;-5.4989,.3346,.4479;-.8359,-1.7969,2.5064;-3.1706,.4201,-2.5645;-1.4661,.6121,-3.0229;-.8485,2.7184,-2.3708;-2.6636,2.0427,2.1764;-.5201,4.4641,-.6568;-1.4096,4.1278,1.6459;1.5232,-3.4039,-.2045;-1.1079,-3.5639,-.9758;1.7024,1.1758,-.1414;3.6523,-2.615,-.7103;3.8762,2.1978,.4642;5.8057,-1.6078,-.0623;-5.6554,-.1481,1.416;-5.4131,1.4184,.5692;-6.324,.1001,-.226;-1.3971,-1.9571,3.429;.1622,-1.4254,2.73;-.7764,-2.7235,1.9365; 0.3227782 0.1059274 0.0948991 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= 1223 RedAO= T EigKep= 1.08D-06 NBF= 1223 NBsUse= 1218 1.00D-06 EigRej= 8.90D-07 NBFU= 1218 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= 1340 1339 1339 1340 1340 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.55502816098 -1660.63934250527 -0.084314344283 -1660.63932142976 0.000021075503 -1660.63977325591 -0.000451826148 -1660.63982602358 -0.000052767668 -1660.63983213880 -0.000006115219 -1660.63983272450 -0.000000585705 -1660.63983277102 -0.000000046519 -1660.63983277648 -0.000000005461 -1660.63983277658 -0.000000000100 -1660.63983277640 0.000000000188 -1660.63983277642 -0.000000000024 -1660.63983278 12 1.654173355059e+03 -9.241207161472e+03 3.253491798897e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771002521 LenY= 3769082911 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. PT64418.100S 2022-05-13T01:57:21.000 -101.55692 -19.17913 -19.17180 -19.16356 -19.10933 -14.40015 -14.39683 -14.32923 -10.32919 -10.25418 -10.23949 -10.23271 -10.23102 -10.22328 -10.21658 -10.21289 -10.21121 -10.19503 -10.19171 -10.19081 -10.18996 -10.18666 -10.18220 -10.18013 -10.17962 -10.17923 -10.16841 -9.47160 -7.23534 -7.22690 -7.22658 -1.13025 -1.09123 -1.08640 -1.04831 -1.02216 -0.90774 -0.90044 -0.86735 -0.85637 -0.82180 -0.79716 -0.78154 -0.76628 -0.75809 -0.73307 -0.72734 -0.70057 -0.67780 -0.64310 -0.64145 -0.62619 -0.61148 -0.59766 -0.58323 -0.56749 -0.55617 -0.55096 -0.53190 -0.51854 -0.50759 -0.49541 -0.49110 -0.48605 -0.47730 -0.47538 -0.46871 -0.46147 -0.45630 -0.45403 -0.44921 -0.44562 -0.43821 -0.43601 -0.43095 -0.42954 -0.41206 -0.40613 -0.40417 -0.39108 -0.38841 -0.38367 -0.37644 -0.36980 -0.36771 -0.36224 -0.35505 -0.34906 -0.33571 -0.32233 -0.31577 -0.31077 -0.30453 -0.30026 -0.28137 -0.27487 -0.27345 -0.26287 -0.25828 -0.24835 -0.22028 -0.04077 -0.03481 -0.03138 -0.02317 -0.00057 0.00576 0.00997 0.01295 0.01398 0.01786 0.02249 0.02910 0.03096 0.03409 0.03495 0.03751 0.03853 0.04724 0.04873 0.05330 0.05401 0.05780 0.05812 0.06263 0.06591 0.06772 0.07190 0.07510 0.07617 0.07972 0.08781 0.09186 0.09434 0.09674 0.09932 0.10134 0.10534 0.10606 0.10942 0.11113 0.11532 0.11880 0.11968 0.12334 0.12463 0.13200 0.13332 0.13624 0.13697 0.14024 0.14395 0.14524 0.14761 0.14923 0.15301 0.15447 0.15574 0.15918 0.16417 0.16494 0.16957 0.17017 0.17264 0.17463 0.17595 0.17918 0.18187 0.18456 0.18569 0.18715 0.18949 0.19356 0.19525 0.19572 0.19739 0.19926 0.20447 0.20614 0.20811 0.21059 0.21398 0.21547 0.21742 0.22103 0.22130 0.22225 0.22392 0.22679 0.22974 0.23230 0.23346 0.23634 0.23994 0.24237 0.24604 0.25008 0.25155 0.25524 0.25701 0.25924 0.26243 0.26421 0.26567 0.26902 0.27007 0.27342 0.27671 0.27872 0.28248 0.28619 0.28689 0.29172 0.29394 0.29747 0.30073 0.30276 0.30417 0.30607 0.30796 0.31313 0.31501 0.31616 0.31962 0.32114 0.32373 0.32704 0.33094 0.33274 0.33473 0.33767 0.34013 0.34539 0.34582 0.35429 0.35571 0.35943 0.36255 0.36443 0.36675 0.36913 0.37311 0.37510 0.37596 0.38113 0.38390 0.38896 0.39395 0.39596 0.39864 0.40288 0.40528 0.40785 0.40971 0.41232 0.42138 0.42293 0.42573 0.42833 0.43135 0.43303 0.43685 0.43977 0.44232 0.44492 0.44976 0.45206 0.45417 0.45834 0.46359 0.46701 0.46944 0.47342 0.47569 0.47928 0.48325 0.48751 0.49212 0.49390 0.49764 0.50188 0.50317 0.50933 0.51220 0.51469 0.51738 0.52036 0.52212 0.53084 0.53355 0.53537 0.54018 0.54154 0.54504 0.55307 0.55535 0.55663 0.55939 0.56401 0.56599 0.56920 0.57210 0.57594 0.57674 0.58085 0.58363 0.58441 0.58827 0.59191 0.59423 0.59693 0.59704 0.60240 0.60553 0.60993 0.61297 0.61424 0.61958 0.62370 0.62585 0.62726 0.63036 0.63331 0.63459 0.64024 0.64078 0.64814 0.64982 0.65531 0.65953 0.66070 0.66108 0.66482 0.67328 0.67759 0.67846 0.68295 0.68778 0.69140 0.69432 0.70020 0.70208 0.70739 0.71038 0.71574 0.71862 0.72038 0.72095 0.72486 0.73276 0.73830 0.73868 0.74141 0.74704 0.75060 0.75825 0.76152 0.76694 0.76776 0.77038 0.77629 0.77862 0.78630 0.78893 0.79023 0.79742 0.80220 0.80950 0.81006 0.81252 0.81909 0.82201 0.83068 0.83317 0.83651 0.84059 0.84563 0.85051 0.85075 0.85654 0.85992 0.86617 0.87006 0.87303 0.87642 0.88518 0.89027 0.89513 0.90058 0.90535 0.90939 0.91357 0.92206 0.92663 0.93294 0.93482 0.93776 0.94417 0.95171 0.95342 0.96078 0.96376 0.96965 0.97339 0.98239 0.98372 0.98649 0.99112 0.99357 1.00181 1.00250 1.01533 1.02122 1.02727 1.03441 1.03955 1.04734 1.04908 1.05184 1.05930 1.06216 1.06522 1.07381 1.08013 1.08041 1.08779 1.09533 1.09706 1.09766 1.10103 1.10774 1.11165 1.11293 1.11676 1.12219 1.12737 1.13351 1.13437 1.13665 1.14234 1.14678 1.14873 1.15158 1.15555 1.15845 1.16424 1.16722 1.17002 1.17487 1.17694 1.17802 1.18469 1.18636 1.19439 1.20096 1.20181 1.20234 1.20643 1.21022 1.21284 1.22104 1.22167 1.22376 1.22380 1.22960 1.23476 1.24062 1.24649 1.24728 1.25503 1.25557 1.25992 1.26731 1.27133 1.27208 1.27316 1.27801 1.28550 1.28848 1.29098 1.29247 1.29716 1.29970 1.30436 1.30973 1.31353 1.31828 1.31883 1.32360 1.32587 1.33030 1.33559 1.33909 1.34210 1.34380 1.34812 1.34956 1.35712 1.36133 1.36643 1.36937 1.37581 1.37863 1.38290 1.38504 1.39062 1.39338 1.39981 1.40163 1.40581 1.41002 1.41491 1.41802 1.42068 1.42888 1.43287 1.43528 1.43948 1.44164 1.44408 1.45007 1.45563 1.45981 1.46242 1.46761 1.46994 1.48083 1.48294 1.48758 1.49462 1.50046 1.50279 1.51450 1.51496 1.52082 1.52433 1.52838 1.53536 1.54403 1.54599 1.54806 1.55395 1.56521 1.56720 1.57778 1.58125 1.58471 1.59070 1.60163 1.61061 1.61403 1.61581 1.62339 1.63008 1.63028 1.63693 1.64146 1.64790 1.65303 1.66280 1.66812 1.67435 1.67560 1.69131 1.69488 1.70835 1.71356 1.71682 1.72274 1.72656 1.73354 1.74424 1.75565 1.76108 1.77649 1.78411 1.79195 1.79522 1.79962 1.81372 1.82064 1.83095 1.84253 1.84802 1.85746 1.86176 1.87839 1.88271 1.89253 1.89917 1.91066 1.92050 1.92457 1.93632 1.94086 1.94418 1.95308 1.95771 1.97108 1.97573 1.97696 1.98647 1.99200 1.99616 2.00264 2.00422 2.01483 2.01658 2.01823 2.02711 2.02933 2.03877 2.05158 2.05739 2.07048 2.07435 2.08009 2.08359 2.08726 2.09529 2.09699 2.09903 2.10473 2.10932 2.11952 2.12420 2.12727 2.13249 2.14067 2.15165 2.16513 2.16990 2.18397 2.19083 2.19802 2.20634 2.21154 2.22056 2.22531 2.22970 2.24011 2.24959 2.26261 2.26823 2.27340 2.28229 2.28616 2.30804 2.32065 2.33300 2.33851 2.34134 2.35041 2.35683 2.36873 2.37160 2.38661 2.40266 2.40570 2.41113 2.41976 2.43161 2.44358 2.45681 2.47196 2.47880 2.48661 2.49687 2.51255 2.51892 2.53190 2.53936 2.54822 2.56007 2.57439 2.57567 2.58551 2.60349 2.61282 2.62204 2.63856 2.64241 2.64970 2.65738 2.67209 2.68278 2.69643 2.71060 2.72469 2.73345 2.73734 2.74168 2.75779 2.76648 2.77116 2.77639 2.78993 2.79484 2.80443 2.80906 2.81562 2.81624 2.82574 2.83235 2.83755 2.84227 2.84931 2.85278 2.85472 2.86515 2.86934 2.87500 2.87998 2.88916 2.89142 2.89835 2.90303 2.90639 2.91531 2.91817 2.92226 2.92588 2.92865 2.93839 2.94527 2.95353 2.95969 2.96433 2.97174 2.97574 2.97904 2.99536 3.00217 3.00604 3.00984 3.01772 3.01970 3.03263 3.03782 3.04568 3.05705 3.06280 3.06981 3.07478 3.07677 3.08539 3.09441 3.09877 3.10251 3.10371 3.11796 3.12274 3.13507 3.13817 3.14197 3.15108 3.16318 3.16642 3.17534 3.18032 3.18276 3.19027 3.20418 3.21402 3.21912 3.22826 3.23231 3.24567 3.25002 3.25418 3.25544 3.25990 3.26303 3.27522 3.27895 3.29089 3.29801 3.30078 3.30620 3.30924 3.31852 3.32669 3.32872 3.33667 3.34101 3.35108 3.35483 3.35674 3.35901 3.36435 3.38309 3.38693 3.39226 3.39435 3.39986 3.41123 3.41261 3.41685 3.42965 3.43980 3.45003 3.45791 3.46256 3.47262 3.48365 3.49083 3.49747 3.50345 3.50846 3.51951 3.52225 3.53076 3.54605 3.55074 3.55733 3.56813 3.57874 3.58155 3.58915 3.59251 3.60194 3.60638 3.61256 3.61582 3.62395 3.63081 3.63829 3.64581 3.64873 3.66294 3.66510 3.67092 3.68415 3.69054 3.69523 3.70095 3.70532 3.71246 3.71871 3.73814 3.75018 3.75597 3.75903 3.76366 3.77032 3.77952 3.78911 3.79794 3.80901 3.81304 3.81947 3.82738 3.83545 3.83979 3.85319 3.85639 3.86817 3.88027 3.89785 3.90184 3.91896 3.92036 3.92695 3.93461 3.95451 3.96184 3.96789 3.98256 3.99606 4.00249 4.01345 4.01942 4.04770 4.07660 4.08548 4.09503 4.11097 4.12397 4.12651 4.15034 4.17046 4.18023 4.18515 4.19042 4.20754 4.20824 4.21892 4.22037 4.24588 4.25147 4.25380 4.26353 4.27065 4.27428 4.27659 4.28646 4.29318 4.29610 4.29722 4.30823 4.31411 4.31852 4.32808 4.33499 4.33867 4.34673 4.35259 4.35410 4.36405 4.37174 4.37723 4.38492 4.39053 4.39649 4.39892 4.40520 4.41998 4.42717 4.43336 4.44187 4.44636 4.45168 4.45839 4.46230 4.46798 4.46977 4.48798 4.49934 4.50358 4.51651 4.51908 4.52620 4.52950 4.53708 4.54197 4.54514 4.55866 4.56611 4.57172 4.57490 4.57880 4.58762 4.60095 4.61907 4.63258 4.63794 4.64582 4.65603 4.66097 4.68526 4.69787 4.72037 4.72762 4.74766 4.75783 4.76265 4.78059 4.80778 4.81970 4.83891 4.83987 4.86139 4.89080 4.90074 4.91768 4.92538 4.94696 4.96770 4.97939 5.01577 5.02325 5.05398 5.08075 5.08440 5.09946 5.10491 5.12320 5.14741 5.15463 5.15958 5.18086 5.18761 5.20205 5.21366 5.22370 5.23527 5.26441 5.31115 5.32309 5.33515 5.34938 5.37233 5.38272 5.40616 5.41028 5.43171 5.43590 5.45916 5.46943 5.48261 5.49511 5.51863 5.52469 5.54237 5.56925 5.59666 5.60781 5.62016 5.63243 5.66351 5.67621 5.68730 5.71860 5.74781 5.75543 5.76843 5.80096 5.83321 5.84611 5.84870 5.85425 5.87694 5.88285 5.88906 5.90212 5.92560 5.93125 5.95668 5.96319 5.97320 5.98693 5.99902 6.01760 6.04374 6.09569 6.12109 6.14704 6.15105 6.19677 6.23106 6.26711 6.28895 6.35097 6.37396 6.43962 6.45960 6.46237 6.52431 6.61267 6.62439 6.63154 6.75650 6.76087 6.93768 6.95085 7.05980 7.08112 7.10920 7.11419 7.13770 7.14125 7.14995 7.16252 7.16628 7.17087 7.18331 7.19958 7.24820 7.25821 7.27523 7.27966 7.29281 7.30450 7.30743 7.32620 7.32866 7.34179 7.34826 7.35431 7.37120 7.38138 7.38860 7.39929 7.40588 7.41713 7.42915 7.43256 7.44099 7.44343 7.45673 7.47033 7.47270 7.47838 7.48128 7.53313 7.54142 7.56713 7.57623 7.59795 7.60949 7.61931 7.62005 7.64926 7.65865 7.67311 7.68523 7.70275 7.72412 7.75572 7.79682 7.82696 7.85591 7.87353 7.87815 7.89144 7.92423 7.94900 7.95228 7.96758 7.96916 7.98002 7.98171 7.99387 8.00376 8.01747 8.03990 8.04499 8.08031 8.10554 8.14464 8.15951 8.20705 8.23074 8.26552 8.28059 8.28916 8.29729 8.31142 8.32401 8.37190 8.38102 8.41574 8.43939 8.46451 8.48892 8.50318 8.55356 8.62988 8.70411 8.76935 9.37716 9.38963 10.02097 10.24152 10.54419 10.55285 10.58923 10.63395 10.67296 10.78375 10.82870 10.92325 11.03285 11.07655 11.20287 11.35263 11.48584 12.24102 14.39941 14.43452 14.47134 14.47687 14.48677 14.50595 14.51133 14.54896 14.55877 14.57726 14.62857 14.70099 14.81704 14.86271 15.00896 15.06854 15.08711 15.11480 15.15595 15.22947 23.95903 24.10652 24.30017 24.33271 24.43261 24.58473 24.95464 24.97449 24.97537 24.99132 25.22844 25.30115 25.36651 25.37220 25.40950 25.41570 25.53409 25.79408 25.79611 26.03638 27.11013 28.08635 36.13197 36.17090 36.27455 50.23690 50.29463 50.32599 50.52045 216.03035 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.292340 -0.667642 -0.327461 -0.377021 -0.793681 -0.557849 -0.521133 -0.537727 0.248700 -0.268475 0.054100 0.005307 0.083185 0.982305 0.234997 -0.388180 -0.066345 0.310547 -0.706554 -0.260251 -0.165477 1.053916 -0.483616 -0.537872 1.137950 -0.100970 -0.178957 0.177300 0.149817 0.147247 0.159045 0.154998 0.155690 0.206698 0.192967 0.251021 0.156771 0.161106 0.164694 0.162023 0.185027 0.160543 0.166252 0.184938 0.184410 -0.00000 0.8054 2.1430 0.8556 2.4440 -173.5106 -148.9680 -158.0572 -27.9808 -0.7211 -0.1317 -13.3320 11.2106 2.1214 -27.9808 -0.7211 -0.1317 -182.6352 -2.9625 20.3218 52.9614 2.8760 -14.3015 -34.3660 11.8567 3.6472 -12.7900 -10771.3618 -2763.9088 -1395.1199 -482.7842 -88.5827 -38.0659 42.2503 8.0372 -61.2732 -2339.3425 -2068.9807 -735.8307 78.2180 12.1365 -22.8274 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 APULGAR 2022-05-13T00:00:00.000 0 Single Point pyraclostrobinCONF70 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.6398328 RMSD=3.882e-09 Dipole=-0.4643592,0.7760877,-0.3265243 Quadrupole=-17.0266453,15.4549383,1.571707,15.8645608,-0.5498758,0.7502929 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.5646662577 -0.2070332106 -0.8500721781 0 2.0985998598 -0.6857094398 1.838879948 0 4.2941138958 0.5866781937 0.313450074 0 1.6286766647 -0.4539649718 -1.6968125257 0 3.6535022688 -1.4216663492 -1.3424969645 0 -1.0046184715 -1.6387887852 0.7179137273 0 3.1471940143 0.6451299747 -0.4845949542 0 -0.179673436 -0.6851284327 1.2513829142 0 1.6348297744 1.6771075618 1.1728476529 0 2.1929867931 1.6457280133 -0.113614079 0 1.9941703343 0.6902353435 2.2620269214 0 0.7252605412 2.696532955 1.4660618277 0 1.839966334 2.5950887635 -1.0724405221 0 0.9873440214 -1.2930764475 1.3777249137 0 -2.3294842298 -1.3032919585 0.3577235337 0 0.3700001928 3.649068794 0.5137854161 0 0.9217540904 3.5945003945 -0.7650896286 0 -0.3462510455 -2.8191242709 0.5242047884 0 0.949891251 -2.6418456982 0.9451716869 0 -2.6497547691 0.0258868691 0.0649787134 0 -3.3142203287 -2.2926373292 0.2892605257 0 2.8697460954 -0.5028739215 -1.1844673346 0 -3.9487757571 0.3638982684 -0.2991986639 0 -4.6108362745 -1.9590234398 -0.0899192953 0 -4.9158060614 -0.6331191252 -0.378778353 0 5.3575947528 1.352421388 -0.2867627276 0 1.2389343089 -1.5722692352 -2.5243919475 0 2.9854009711 0.9094500479 2.659311279 0 1.2652852164 0.7601091916 3.0731565052 0 0.271542467 2.7269395071 2.451064619 0 2.2894714642 2.5349919991 -2.0566243943 0 -0.3443519103 4.4242858088 0.7679986462 0 0.6472899637 4.3272322534 -1.5153708598 0 -0.8322988369 -3.673550349 0.0815630063 0 1.7617599543 -3.3497188335 0.9236588883 0 -1.8834238941 0.7877759244 0.115955938 0 -3.0844528724 -3.3195724312 0.5440974126 0 -4.197700864 1.3925454211 -0.5281501222 0 -5.374899915 -2.7243143464 -0.1421790127 0 5.6264626112 0.9351755774 -1.2606210136 0 5.0688236318 2.4028404498 -0.386219189 0 6.1961693221 1.2612800228 0.4049278072 0 1.8420421214 -1.5970736503 -3.4340841115 0 0.1937202153 -1.3919526127 -2.7679311185 0 1.3444018626 -2.50842957 -1.9773176159