Gaussian 16 GINC-BELVIS24 APULGAR Optimization pyraclostrobin CONF58 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:-6.1284,-.9341,-1.4499;2.4809,-1.596,1.0975;1.0151,.7857,-1.834;-.5785,1.6413,-.0578;1.0672,1.9065,1.4585;-.9113,-1.4194,1.2798;1.5227,1.1882,-.6286;.2153,-1.4909,.547;3.6025,-.0629,-.3596;2.9303,1.1558,-.4812;2.8783,-1.3765,-.2602;4.9899,-.0414,-.2682;3.6311,2.3544,-.5008;1.1898,-1.5165,1.4193;-2.1532,-1.3256,.6376;5.6942,1.1541,-.2824;5.0134,2.3565,-.3914;-.6415,-1.4056,2.6067;.7157,-1.4727,2.7483;-3.3384,-1.3917,1.3651;-2.2068,-1.154,-.7434;.6804,1.6046,.3496;-4.5595,-1.2696,.7244;-3.4282,-1.0402,-1.3847;-4.6008,-1.0913,-.6486;1.0409,1.8359,-2.7959;-1.5466,2.0849,.8897;2.0277,-1.4358,-.9368;3.5587,-2.1888,-.5182;5.5268,-.978,-.1767;3.0883,3.2859,-.6023;6.7736,1.1442,-.2059;5.5542,3.2937,-.4016;-1.4093,-1.3351,3.3589;1.2878,-1.473,3.6609;-3.3371,-1.5437,2.4355;-1.2971,-1.0988,-1.3226;-5.4719,-1.3201,1.3031;-3.4555,-.9056,-2.4576;.4936,2.7163,-2.4514;2.0624,2.1222,-3.0584;.5507,1.4357,-3.682;-1.3934,3.133,1.1506;-1.5386,1.4846,1.7992;-2.5111,1.98,.3999; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3630153/Gau-8763.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3630153/" 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 CONF58 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 1.7322 1.4316 1.333 1.3685 1.4243 1.3237 1.4254 1.2126 1.3459 1.4013 1.3542 1.4157 1.3564 1.3082 1.3971 1.5033 1.3906 1.3886 1.0885 1.0905 1.3876 1.0835 1.3866 1.0828 1.4117 1.3922 1.3926 1.3861 1.0822 1.082 1.3662 1.0772 1.0772 1.3844 1.0812 1.3842 1.0799 1.3851 1.0816 1.3854 1.0817 1.0923 1.0929 1.0889 1.0909 1.0898 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 119.2503 111.795 116.7373 119.7265 111.5485 128.6849 116.9856 119.6839 123.3273 105.1613 122.4269 118.1796 119.3295 120.4915 118.7213 120.7588 109.292 111.3655 106.4586 112.5181 109.5495 107.4512 121.2688 119.1157 119.6138 120.2187 119.3985 120.3828 124.1775 123.6709 112.1436 120.7808 119.7916 119.4258 119.9285 119.842 120.2294 119.6374 119.9225 120.4372 107.3968 122.8788 129.716 103.7472 128.2598 127.9838 120.3176 121.5361 118.1455 120.235 120.3807 119.3816 125.3074 112.1531 122.539 119.7628 119.4868 120.7495 119.8429 119.4785 120.6775 119.7669 119.8242 120.4089 111.853 111.854 105.689 109.4486 109.1061 108.7564 111.2649 112.23 105.8521 109.1846 108.9726 109.2327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 109.0672 -15.8673 -132.6979 13.0618 -168.0507 -83.1089 96.2627 -57.1728 66.0134 -175.7899 0.5979 -179.1307 65.6069 -57.0763 -176.1527 177.6531 -0.2398 173.2091 -7.2817 -9.3018 170.2073 -0.0888 178.9503 -177.7445 1.2946 -72.4425 105.6347 108.2109 -73.7119 -4.158 176.1046 175.1718 -4.5655 179.4775 0.4771 -5.3257 176.6366 177.6059 -0.4318 -83.1968 41.0646 160.5182 93.8392 -141.8995 -22.4458 0.6706 -179.7945 -176.4912 3.0437 -178.4469 1.5413 -0.375 179.6132 -0.1013 179.759 -179.6339 0.2264 0.9537 -179.6582 -179.0344 0.3537 -179.5367 1.5093 -0.5304 -179.4844 178.6266 -1.7083 -0.8843 178.7808 -179.0348 0.3726 0.4811 179.8884 -0.7181 179.8969 179.4221 0.0372 0.3525 179.3105 -178.5984 0.3596 0.5128 -179.8249 -179.1634 0.4988 0.2903 179.8982 -179.1229 0.485 -179.8297 0.2685 0.5124 -179.3895 179.4286 -0.6696 -0.1745 179.7273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2711.8558093607 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= 1.75D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.08D-07 NBFU= 706 Berny optimization. local minimum Step number 18 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00463 0.00743 0.01058 0.01410 0.01497 0.01652 0.01758 0.01850 0.02025 0.02063 0.02128 0.02185 0.02227 0.02231 0.02237 0.02252 0.02257 0.02262 0.02266 0.02267 0.02270 0.02278 0.02285 0.02290 0.02292 0.02297 0.02336 0.02414 0.02537 0.02575 0.02700 0.03437 0.04262 0.07039 0.07283 0.08201 0.09832 0.10192 0.10249 0.10783 0.10790 0.11472 0.14940 0.15295 0.15842 0.15971 0.15994 0.15994 0.15997 0.15998 0.15999 0.16000 0.16006 0.16012 0.16030 0.16060 0.16102 0.16194 0.16422 0.21968 0.21998 0.22055 0.22636 0.22922 0.23208 0.23386 0.24353 0.24559 0.24758 0.24963 0.24972 0.24983 0.25002 0.25059 0.25343 0.25677 0.27471 0.28266 0.29922 0.31803 0.32954 0.34348 0.34535 0.34571 0.34725 0.34829 0.34961 0.35059 0.35190 0.35446 0.35593 0.35670 0.35739 0.35781 0.35793 0.35803 0.35879 0.36158 0.36347 0.36386 0.39896 0.40992 0.41415 0.42567 0.43052 0.43108 0.43394 0.43560 0.43716 0.46350 0.47349 0.47433 0.47557 0.47662 0.47964 0.48172 0.48256 0.48310 0.49838 0.51034 0.52247 0.54609 0.56312 0.60512 0.61382 0.63568 0.99478 1.48911 -2.33760193e-08 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 3.34003 2.75773 2.54884 2.64475 2.72741 2.53145 2.73033 2.31028 2.58754 2.66982 2.58112 2.70085 2.57924 2.49712 2.65252 2.84624 2.63928 2.63335 2.05464 2.05958 2.63529 2.05007 2.63296 2.04790 2.67856 2.64217 2.64257 2.63311 2.04906 2.04862 2.59610 2.03646 2.03615 2.62909 2.04528 2.62770 2.04156 2.62798 2.04585 2.62850 2.04619 2.06524 2.06642 2.06123 2.06255 2.06004 2.05556 2.06952 1.93767 2.01951 2.09478 1.94334 2.24322 2.03181 2.08607 2.16389 1.82643 2.12598 2.06213 2.09454 2.09881 2.07161 2.11240 1.90903 1.91797 1.84423 1.95894 1.92683 1.90336 2.11382 2.07690 2.09241 2.09413 2.07799 2.11106 2.16080 2.15955 1.96279 2.10091 2.08884 2.09335 2.09481 2.09150 2.09687 2.08893 2.09273 2.10148 1.87601 2.13002 2.27666 1.81617 2.23000 2.23659 2.09611 2.10976 2.07728 2.09484 2.09060 2.09748 2.17908 1.95953 2.14452 2.08280 2.09467 2.10563 2.08451 2.09421 2.10439 2.08357 2.08502 2.11460 1.92710 1.93255 1.83091 1.93113 1.92226 1.91758 1.92481 1.93073 1.83504 1.91889 1.92632 1.92674 1.94323 -0.21465 -2.26576 0.23401 -2.91843 -1.53091 1.66568 -1.06795 1.07695 -3.13848 -0.03416 3.11841 1.13209 -0.99453 -3.07459 3.07973 -0.00206 2.86268 -0.29278 -0.35014 2.77759 -0.00352 3.10758 -3.07891 0.03219 -1.21820 1.89452 1.86568 -1.30479 -0.12283 3.02949 3.07816 -0.05270 3.13870 0.00688 -0.07376 3.09739 3.10276 -0.00927 -1.47242 0.66110 2.78857 1.63360 -2.51606 -0.38860 0.01319 -3.13950 -3.09411 0.03638 -3.11729 0.02958 -0.00480 -3.14113 -0.00306 3.13643 -3.13346 0.00603 0.01515 -3.13676 -3.13181 -0.00053 -3.14085 0.03035 -0.00901 -3.12100 3.10954 -0.04202 -0.01816 3.11347 -3.12085 -0.00393 0.00694 3.12386 -0.01130 3.14066 3.13240 0.00118 0.00717 3.11901 -3.10046 0.01138 0.01482 -3.14025 -3.11699 0.01112 0.00740 3.13598 -3.10942 0.01915 3.13896 -0.00033 0.01093 -3.12836 3.13310 -0.01080 0.00460 -3.13930 0.00000 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-0.00014 -0.00014 -0.00006 -0.00006 0.00005 -0.00003 -0.00002 -0.00011 -0.00001 0.00010 -0.00005 -0.00005 -0.00002 -0.00002 0.00015 0.00014 0.00013 0.00013 0.00012 0.00010 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00002 0.00004 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00024 0.00004 0.00013 -0.00007 -0.00000 0.00001 0.00001 0.00003 -0.00003 0.00003 -0.00004 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00031 -0.00011 -0.00008 0.00012 0.00001 0.00001 -0.00000 -0.00000 0.00005 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00007 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00006 0.00000 0.00006 -0.00008 0.00006 0.00002 -0.00006 0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00005 -0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00044 0.00050 0.00044 -0.00062 -0.00062 0.00012 -0.00021 0.00003 0.00003 0.00003 -0.00013 -0.00023 -0.00018 -0.00018 -0.00017 -0.00010 -0.00020 0.00017 0.00015 0.00029 0.00027 0.00025 0.00011 0.00014 -0.00000 -0.00017 -0.00021 0.00017 0.00013 0.00017 0.00007 -0.00018 -0.00028 0.00006 0.00007 -0.00017 -0.00013 -0.00011 -0.00007 0.00043 0.00038 0.00043 0.00037 0.00032 0.00037 0.00002 0.00001 0.00009 0.00007 0.00010 0.00008 0.00006 0.00003 0.00003 0.00002 0.00005 0.00003 -0.00000 -0.00000 0.00002 0.00002 0.00009 -0.00002 0.00008 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00005 -0.00002 0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00020 -0.00009 -0.00004 0.00007 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 3.34003 2.75774 2.54884 2.64475 2.72741 2.53145 2.73033 2.31028 2.58757 2.66983 2.58112 2.70086 2.57923 2.49712 2.65251 2.84624 2.63927 2.63334 2.05463 2.05958 2.63530 2.05006 2.63297 2.04789 2.67856 2.64217 2.64258 2.63310 2.04906 2.04862 2.59609 2.03646 2.03615 2.62909 2.04528 2.62770 2.04156 2.62798 2.04585 2.62850 2.04619 2.06524 2.06642 2.06123 2.06255 2.06005 2.05556 2.06959 1.93770 2.01951 2.09481 1.94333 2.24321 2.03178 2.08608 2.16392 1.82644 2.12592 2.06213 2.09460 2.09872 2.07167 2.11242 1.90898 1.91798 1.84426 1.95892 1.92684 1.90340 2.11381 2.07691 2.09242 2.09411 2.07799 2.11107 2.16086 2.15952 1.96277 2.10089 2.08886 2.09335 2.09482 2.09150 2.09686 2.08893 2.09273 2.10147 1.87601 2.13000 2.27668 1.81620 2.22999 2.23658 2.09611 2.10975 2.07729 2.09484 2.09059 2.09749 2.17909 1.95953 2.14452 2.08281 2.09468 2.10562 2.08451 2.09422 2.10438 2.08357 2.08502 2.11459 1.92710 1.93256 1.83091 1.93113 1.92226 1.91758 1.92483 1.93072 1.83503 1.91888 1.92632 1.92673 1.94367 -0.21415 -2.26532 0.23340 -2.91906 -1.53079 1.66547 -1.06793 1.07698 -3.13845 -0.03429 3.11818 1.13191 -0.99471 -3.07476 3.07963 -0.00225 2.86284 -0.29263 -0.34985 2.77786 -0.00327 3.10769 -3.07877 0.03219 -1.21836 1.89431 1.86585 -1.30466 -0.12267 3.02956 3.07798 -0.05298 3.13876 0.00694 -0.07394 3.09726 3.10265 -0.00933 -1.47199 0.66148 2.78900 1.63396 -2.51574 -0.38823 0.01322 -3.13949 -3.09403 0.03645 -3.11718 0.02966 -0.00475 -3.14109 -0.00303 3.13645 -3.13341 0.00607 0.01515 -3.13676 -3.13179 -0.00052 -3.14076 0.03033 -0.00893 -3.12103 3.10953 -0.04205 -0.01815 3.11346 -3.12086 -0.00387 0.00691 3.12390 -0.01134 3.14063 3.13237 0.00115 0.00697 3.11892 -3.10050 0.01145 0.01482 -3.14025 -3.11698 0.01114 0.00743 3.13600 -3.10946 0.01911 3.13898 -0.00033 0.01095 -3.12836 3.13306 -0.01081 0.00457 -3.13930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001315 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.151792e-08 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 1.7675 1.4593 1.3488 1.3995 1.4433 1.3396 1.4448 1.2225 1.3693 1.4128 1.3659 1.4292 1.3649 1.3214 1.4037 1.5062 1.3966 1.3935 1.0873 1.0899 1.3945 1.0848 1.3933 1.0837 1.4174 1.3982 1.3984 1.3934 1.0843 1.0841 1.3738 1.0777 1.0775 1.3913 1.0823 1.3905 1.0803 1.3907 1.0826 1.3909 1.0828 1.0929 1.0935 1.0908 1.0915 1.0901 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 118.5747 111.0204 115.7095 120.0221 111.3453 128.5269 116.4141 119.5229 123.9815 104.6466 121.8097 118.1516 120.0084 120.2529 118.6946 121.0314 109.3796 109.8917 105.6667 112.2392 110.3992 109.0544 121.1131 118.9973 119.8865 119.9848 119.0598 120.9547 123.8049 123.7332 112.4593 120.3733 119.6819 119.94 120.024 119.8342 120.1417 119.6869 119.9045 120.4059 107.4873 122.0414 130.443 104.059 127.7696 128.1469 120.0983 120.8801 119.0192 120.0256 119.7826 120.1766 124.8521 112.273 122.8718 119.3357 120.0158 120.6439 119.4338 119.9895 120.5725 119.3798 119.4627 121.1574 110.4147 110.7269 104.9035 110.6456 110.1372 109.8691 110.2835 110.6225 105.1398 109.9442 110.37 110.3938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 111.339 -12.2986 -129.8184 13.408 -167.2139 -87.7148 95.4363 -61.1892 61.705 -179.8214 -1.9572 178.672 64.8638 -56.9822 -176.161 176.4553 -0.1179 164.0193 -16.7751 -20.0616 159.1441 -0.2019 178.0512 -176.4087 1.8444 -69.7975 108.5481 106.8957 -74.7588 -7.0379 173.5768 176.3658 -3.0195 179.8344 0.394 -4.2264 177.4672 177.7753 -0.531 -84.3635 37.8784 159.7732 93.5983 -144.1597 -22.2649 0.7559 -179.8799 -177.2797 2.0845 -178.6074 1.6945 -0.2752 -179.9733 -0.1753 179.7044 -179.5339 0.3457 0.8683 -179.7229 -179.4394 -0.0306 -179.9573 1.7388 -0.5164 -178.8203 178.1634 -2.4078 -1.0402 178.3886 -178.8118 -0.2251 0.3974 178.9841 -0.6474 179.9468 179.4733 0.0675 0.4109 178.7061 -177.6433 0.6518 0.8491 -179.9232 -178.5904 0.6374 0.4243 179.6786 -178.1568 1.0975 179.849 -0.0192 0.6263 -179.2419 179.5132 -0.6187 0.2634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0551184984 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:-6.1284,-.9341,-1.4499;2.4809,-1.596,1.0975;1.0151,.7857,-1.834;-.5785,1.6413,-.0579;1.0672,1.9065,1.4585;-.9113,-1.4194,1.2798;1.5227,1.1882,-.6286;.2153,-1.4909,.547;3.6025,-.0629,-.3596;2.9303,1.1558,-.4812;2.8783,-1.3765,-.2602;4.9899,-.0414,-.2682;3.6311,2.3544,-.5008;1.1898,-1.5165,1.4193;-2.1532,-1.3256,.6376;5.6942,1.1541,-.2824;5.0134,2.3565,-.3914;-.6415,-1.4056,2.6067;.7157,-1.4727,2.7483;-3.3384,-1.3917,1.3651;-2.2068,-1.154,-.7434;.6804,1.6046,.3496;-4.5595,-1.2696,.7244;-3.4282,-1.0402,-1.3847;-4.6008,-1.0913,-.6486;1.0409,1.8359,-2.7959;-1.5466,2.0849,.8897;2.0277,-1.4358,-.9368;3.5587,-2.1888,-.5182;5.5268,-.9781,-.1767;3.0883,3.2859,-.6023;6.7736,1.1441,-.2059;5.5542,3.2937,-.4016;-1.4093,-1.3351,3.3589;1.2878,-1.473,3.6609;-3.3371,-1.5437,2.4355;-1.2971,-1.0988,-1.3226;-5.4719,-1.3201,1.3031;-3.4555,-.9056,-2.4576;.4936,2.7163,-2.4514;2.0624,2.1222,-3.0584;.5507,1.4357,-3.682;-1.3934,3.133,1.1506;-1.5386,1.4846,1.7991;-2.5111,1.98,.3999; 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4.629801 2.376004 5.976369 5.766420 5.111222 7.313938 6.949581 3.438551 0.000000 12.062223 4.448820 4.943372 6.295563 5.000544 7.259184 4.185917 6.140202 2.421221 2.770987 3.786014 1.387618 2.396818 5.506066 8.281125 0.000000 11.665675 4.924701 4.531514 5.647286 4.381415 7.221674 3.688603 6.221332 2.800975 2.406024 4.302516 2.401232 1.386601 5.735711 8.122634 1.386085 0.000000 6.839975 3.473236 5.221754 4.048173 3.899801 1.354153 4.677499 2.232460 5.349115 5.371602 4.539670 6.468248 6.484538 2.185383 2.483852 7.418855 7.424284 0.000000 8.047137 2.419991 5.117400 4.387059 3.634068 2.192337 4.374357 2.257536 4.469900 4.716295 3.706337 5.423690 5.805416 1.411706 3.564754 6.392994 6.556756 1.366151 0.000000 3.989723 5.829066 5.824853 4.340623 5.504229 2.428740 5.853329 3.647983 7.274348 7.013968 6.425631 8.593674 8.129503 4.530265 1.392229 9.527999 9.321316 2.969055 4.284303 0.000000 3.990776 5.055636 3.915739 3.306791 4.993412 2.417039 4.405531 2.764980 5.923334 5.638635 5.112850 7.297701 6.815354 4.042998 1.392581 8.244135 8.036108 3.706332 4.564458 2.404708 0.000000 7.486245 3.747686 2.356051 1.323749 1.212550 3.541704 1.356381 3.136485 3.438328 2.440044 3.753607 4.654292 3.160962 3.338403 4.086421 5.073450 4.459685 3.987940 3.901904 5.114726 4.140161 0.000000 2.702109 7.057880 6.468854 4.993333 6.502806 3.693277 6.698119 4.783199 8.321601 7.964515 7.503414 9.679069 9.039917 5.796441 2.408484 10.584218 10.297265 4.348901 5.653771 1.384412 2.775359 5.988200 0.000000 2.703114 6.433337 4.824812 4.131776 6.080739 3.684829 5.481703 4.148393 7.171893 6.787431 6.414727 8.550317 7.882768 5.423569 2.407576 9.447083 9.153373 4.881681 5.868564 2.773638 1.384162 5.184960 2.404295 0.000000 1.732175 7.311247 6.038777 4.898473 6.749318 4.175962 6.534077 4.978297 8.272522 7.860992 7.494543 9.655457 8.925176 6.163450 2.774816 10.543347 10.216944 5.135407 6.320536 2.395626 2.396624 6.012997 1.385134 1.385417 0.000000 7.802759 5.386115 1.424320 3.186984 4.255008 5.569487 2.312761 4.787877 4.012847 3.064342 4.486135 5.050583 3.499368 5.387789 5.655600 5.332529 4.672608 6.521192 6.464544 6.849037 4.868242 3.174508 7.307542 5.498710 6.708765 0.000000 5.964988 5.460131 3.958348 1.425389 2.680896 3.582720 3.539735 4.000970 5.717212 4.773386 5.734344 6.970433 5.367870 4.553926 3.473191 7.393800 6.689370 3.993927 4.607487 3.940009 3.686874 2.341333 4.511947 4.298777 4.667245 4.509963 0.000000 8.187615 2.090371 2.601085 4.127166 4.222734 3.681243 2.689908 2.342983 2.167504 2.781878 1.088500 3.341580 4.138488 2.501976 4.468900 4.536439 4.857362 4.436460 3.911878 5.839163 4.248308 3.565750 6.795468 5.488492 6.643662 3.890277 5.339197 0.000000 9.812325 2.030586 4.129010 5.656608 5.185161 4.879069 3.944755 3.577678 2.132198 3.403259 1.090523 2.592696 4.543794 3.133230 5.891228 3.973773 4.774111 5.293327 4.389181 7.193844 5.861950 4.840156 8.263981 7.133431 8.233931 5.265485 6.805112 1.756713 0.000000 11.724619 3.358983 5.119839 6.644515 5.557210 6.615549 4.574852 5.385066 2.138657 3.374547 2.679634 1.083483 3.847599 4.652577 7.730895 2.141331 3.380715 6.780697 5.652181 9.007773 7.756355 5.516742 10.130664 9.036283 10.139185 5.907781 7.781469 3.609852 2.335800 0.000000 10.172232 5.204877 3.473616 4.055425 3.199077 6.455901 2.617611 5.691430 3.396721 2.139363 4.679632 3.846869 1.082834 5.545573 7.090590 3.381907 2.148021 6.798459 6.284875 8.188586 6.911630 3.087144 9.000054 7.860765 8.847832 3.332596 5.014992 4.850915 5.495449 4.930349 0.000000 13.127402 5.256831 5.994951 7.370377 5.992857 8.236327 5.268037 7.107876 3.396568 3.853141 4.640085 2.142681 3.380397 6.395213 9.300516 1.082183 2.145400 8.330398 7.230050 10.542834 9.285398 6.135741 11.624581 10.499394 11.600430 6.328571 8.444555 5.451085 4.641309 2.461533 4.280833 0.000000 12.468165 5.966642 5.379997 6.360657 5.051416 8.175720 4.553768 7.231550 3.882974 3.385457 5.384325 3.385099 2.142475 6.745403 9.045513 2.147442 1.082008 8.337821 7.486727 10.205473 8.951608 5.212513 11.152449 10.021534 11.063995 5.312930 7.317699 5.923733 5.835464 4.277719 2.474016 2.479065 0.000000 6.749490 4.507339 6.110868 4.606915 4.500348 2.139590 5.555565 3.251254 6.368986 6.307452 5.610980 7.468549 7.342722 3.248165 2.821238 8.361503 8.303269 1.077203 2.215269 2.774871 4.183027 4.697352 4.107194 5.163798 5.128892 7.344408 4.220516 5.502431 6.359349 7.793453 7.567904 9.263633 9.168272 0.000000 9.022814 2.830158 5.947320 5.197209 4.039855 3.241710 5.053402 3.293529 4.848767 5.173560 4.232501 5.585029 6.120421 2.244190 4.582928 6.470482 6.705704 2.199527 1.077150 5.165182 5.631345 4.561274 6.546438 6.919972 7.307075 7.259466 5.326546 4.657062 4.809778 5.739475 6.638010 7.203865 7.578049 2.717465 0.000000 4.822827 5.970129 6.526643 4.896010 5.679483 2.689890 6.361599 4.023519 7.626470 7.421271 6.776833 8.882866 8.507211 4.639655 2.163735 9.809626 9.640210 2.704583 4.065437 1.081152 3.396278 5.513939 2.120747 3.854337 3.363575 7.612866 4.331570 6.337611 7.529391 9.258088 8.592939 10.790171 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2.143949 3.385528 2.699627 1.084849 3.866085 4.699564 7.805200 2.151580 3.396832 6.846252 5.710750 9.084507 7.827502 5.541191 10.216655 9.115092 10.217748 5.978990 7.801509 3.643463 2.378176 0.000000 10.300449 5.233458 3.537065 4.110259 3.237644 6.552241 2.624267 5.766129 3.407445 2.140862 4.682581 3.864761 1.083700 5.603905 7.193933 3.398921 2.160784 6.880650 6.344514 8.397015 6.885513 3.120197 9.202555 7.852665 8.948621 3.442565 5.101106 4.821954 5.511681 4.949600 0.000000 13.259512 5.299625 6.030213 7.424217 6.047795 8.332271 5.292802 7.177490 3.408300 3.864186 4.664246 2.150584 3.394150 6.465250 9.402428 1.084317 2.152808 8.424874 7.313034 10.686876 9.334848 6.175869 11.770563 10.558758 11.700669 6.438945 8.504473 5.474323 4.688536 2.474544 4.300201 0.000000 12.609368 6.010847 5.440495 6.428026 5.110074 8.287394 4.576772 7.316857 3.897520 3.395069 5.402691 3.399787 2.150028 6.822464 9.162487 2.155406 1.084081 8.442811 7.573255 10.408123 8.964557 5.260215 11.351239 10.047554 11.176665 5.440856 7.409810 5.924165 5.872721 4.295559 2.491212 2.486539 0.000000 6.771748 4.540000 6.108888 4.597245 4.550974 2.142135 5.599698 3.274705 6.431919 6.377845 5.652025 7.545896 7.428372 3.264881 2.824314 8.453624 8.399823 1.077651 2.229212 2.806707 4.162889 4.726019 4.127468 5.148281 5.120426 7.328787 4.132623 5.493556 6.380906 7.862615 7.644122 9.361303 9.273058 0.000000 9.076663 2.839418 5.926077 5.164699 4.037400 3.259413 5.062416 3.311236 4.884821 5.207976 4.264076 5.639550 6.168531 2.245206 4.609922 6.535487 6.768161 2.208373 1.077483 5.202501 5.643710 4.546284 6.584278 6.938619 7.327732 7.259450 5.226234 4.646457 4.838231 5.792623 6.672964 7.276966 7.646231 2.738549 0.000000 4.870235 5.980951 6.625261 5.126784 5.961433 2.684118 6.549146 4.019694 7.733025 7.604113 6.792713 8.990478 8.740533 4.642211 2.163252 9.972685 9.860391 2.737799 4.087950 1.082315 3.407710 5.753672 2.137265 3.874095 3.377452 7.704814 4.584435 6.305241 7.473234 9.314556 8.860636 10.947321 10.762454 2.222946 4.822191 0.000000 4.881466 4.575571 2.858014 2.797665 4.544409 2.650501 3.555908 2.482852 5.102492 4.786761 4.376496 6.481825 5.963509 3.757704 2.150218 7.398221 7.179036 3.977528 4.552456 3.398624 1.080345 3.529667 3.874017 2.147309 3.383868 3.776142 3.570909 3.418834 5.129264 6.981705 6.079775 8.444253 8.097451 4.641684 5.611896 4.300778 0.000000 2.874807 8.012512 7.627246 6.098306 7.545087 4.584094 7.869279 5.773998 9.440296 9.129932 8.547600 10.787991 10.214378 6.705681 3.398209 11.723958 11.464177 5.046521 6.400599 2.148151 3.876491 7.104414 1.082615 3.404190 2.154247 8.404391 5.456535 7.837917 9.242381 11.193442 10.168147 12.755517 12.324873 4.598021 7.213355 2.457892 4.956632 0.000000 2.875738 7.038351 4.763422 4.369584 6.522249 4.575487 5.659598 4.841499 7.459863 6.988467 6.798842 8.826252 8.001773 6.139539 3.397196 9.654172 9.290193 5.827458 6.722058 3.874823 2.147362 5.498809 3.403865 1.082798 2.153896 5.082392 4.682187 5.784747 7.480398 9.356198 7.902225 10.708310 10.115127 6.158736 7.780309 4.956871 2.474867 4.298711 0.000000 7.491031 5.930187 2.092329 2.767374 4.087243 5.665069 2.622733 5.106034 4.749135 3.612639 5.208299 5.836870 3.902186 5.747857 5.619182 6.026829 5.189016 6.561173 6.644218 6.773913 4.739327 3.030791 7.137678 5.251119 6.456394 1.092878 3.948885 4.592117 6.090234 6.754917 3.453976 7.043153 5.728554 7.252118 7.421707 7.577798 3.937149 8.137529 4.967425 0.000000 8.891402 5.627938 2.096647 3.969592 4.612147 6.343628 2.631666 5.433761 3.861400 2.917486 4.578277 4.681201 3.054546 5.855168 6.573856 4.774123 4.066552 7.200139 6.967689 7.873714 5.752752 3.674039 8.398183 6.454296 7.760273 1.093500 5.324471 4.132967 5.269288 5.570635 2.919099 5.706241 4.624125 8.054177 7.657874 8.621868 4.764457 9.447902 6.163071 1.798013 0.000000 7.469457 5.955381 2.020546 3.849251 5.253004 5.890937 3.244404 5.115133 4.756281 4.033445 4.943072 5.806469 4.594611 5.905247 5.781132 6.215951 5.690828 6.993591 7.043505 7.022929 4.690472 4.086089 7.330819 5.140756 6.495525 1.090758 5.163148 4.144565 5.595829 6.545948 4.495757 7.179704 6.353277 7.800294 7.911599 7.909959 3.724063 8.381547 4.664595 1.790229 1.787809 0.000000 6.836542 6.058361 4.556655 2.090974 2.724687 4.548623 3.946753 4.914362 6.130033 5.060045 6.335309 7.294050 5.412243 5.265457 4.547885 7.546802 6.705860 4.746217 5.214703 5.100145 4.590368 2.689965 5.612975 5.164561 5.633306 4.875178 1.091456 5.995804 7.420404 8.168575 4.898898 8.567598 7.210850 4.881575 5.764051 5.496924 4.581177 6.309745 5.578301 4.129133 5.522212 5.606052 0.000000 6.213841 5.006551 4.484138 2.094138 2.647462 2.943002 3.903199 3.601174 5.748185 5.024084 5.563720 6.990618 5.757594 3.959860 3.081666 7.538341 6.995793 3.019667 3.701958 3.592101 3.564649 2.638820 4.399078 4.384758 4.733288 5.271241 1.090129 5.223973 6.594965 7.693909 5.568764 8.564138 7.697418 3.115264 4.345188 3.852398 3.761802 5.115903 5.086401 4.824694 6.020285 5.898387 1.786441 0.000000 5.059891 6.141477 4.385858 2.022789 3.734996 3.807806 4.267101 4.388229 6.512033 5.618199 6.357826 7.831207 6.289573 5.139117 3.298861 8.330793 7.648836 4.371131 5.193314 3.745214 3.150128 3.228708 4.008093 3.469410 3.872800 4.793542 1.087753 5.763451 7.381771 8.603660 5.917973 9.400201 8.299888 4.471067 5.981291 4.377873 3.402059 4.763122 3.931050 4.144152 5.700416 5.216896 1.789131 1.788299 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:6.2811,-1.3745,-.5702;-2.0729,2.2129,-.8067;-1.1429,-1.7072,-.8936;.1904,-1.2238,1.2457;-1.5143,-.065,2.2008;1.2384,1.7402,-.007;-1.7764,-1.061,.174;.1412,1.4106,-.757;-3.5224,.278,-.9182;-3.1539,-.728,-.0114;-2.4957,1.1007,-1.6516;-4.883,.5353,-1.0999;-4.1166,-1.444,.6975;-.8146,2.212,-.3209;2.4422,1.0165,-.1595;-5.8515,-.1742,-.3904;-5.4687,-1.1614,.5154;.9527,2.7391,.8796;-.3668,3.0801,.7062;3.6444,1.5322,.3341;2.4253,-.2298,-.7933;-1.0539,-.7291,1.2834;4.8199,.7977,.2148;3.6018,-.9593,-.9252;4.7877,-.4421,-.4144;-1.3115,-3.138,-.8063;1.0314,-.8913,2.3725;-1.6312,.5114,-1.9475;-2.9366,1.5558,-2.5384;-5.1833,1.3086,-1.7989;-3.7963,-2.2137,1.3898;-6.9021,.0458,-.5441;-6.2164,-1.7162,1.0709;1.685,3.1111,1.5772;-.9405,3.8156,1.2455;3.6795,2.5065,.8042;1.4923,-.6333,-1.1591;5.7498,1.1977,.5986;3.5872,-1.9266,-1.4115;-.8636,-3.5191,.1149;-2.37,-3.407,-.8603;-.7831,-3.5362,-1.6735;.6357,-1.3398,3.2855;1.1049,.1899,2.491;2.0052,-1.3135,2.1346; 0.3848510 0.1037970 0.0938191 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= 715 715 715 715 715 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= 1.00D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.29D-07 NBFU= 707 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= 719 716 716 716 719 MxSgAt= 45 MxSgA2= 45. 1 -5.42767748e-01 -7.95035009e-01 1.07788301e-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 -0.013433516 0.001324196 -0.007063565 0.009040507 -0.003537813 0.006515352 -0.007121409 -0.012439006 -0.011871186 -0.008813606 -0.001707622 -0.008833340 0.003890681 0.004690258 0.017001909 -0.011385021 0.000614336 0.000799207 0.003381619 0.002637765 0.009449127 0.005452472 -0.000754164 -0.018041980 -0.000272060 -0.002505098 -0.000301938 0.005107356 0.000379036 0.000000056 0.003575597 -0.000658239 -0.012924989 0.003161656 -0.003979397 -0.000030615 -0.001639816 0.004907698 -0.000683330 0.001105989 -0.000921679 0.008372057 -0.002881212 -0.000130054 -0.001206501 0.004888452 -0.000416017 0.000444856 0.002157339 0.004477640 -0.000095286 -0.004650251 0.000396754 0.012287717 0.004930622 -0.000201727 0.006167194 -0.001158656 -0.000695274 0.005468904 0.003693663 0.000298790 -0.004191777 0.003013829 -0.001327540 -0.004849390 -0.004000734 -0.000261190 0.003728310 0.000702450 0.000714940 -0.005041770 0.007077640 -0.000680353 0.003417817 -0.000173576 0.008410833 -0.009959367 -0.009575461 0.003586176 0.006908617 -0.001651542 0.001446069 0.001591989 0.000366512 -0.000621938 0.001232971 0.000228403 -0.001107323 0.000238919 -0.001246571 0.000197137 0.000218634 0.001589209 0.000019211 0.000132666 0.000741111 0.001354836 -0.000073101 -0.000625728 0.000240334 -0.000580042 0.000534363 0.000179175 -0.000104654 0.001101904 -0.000072825 0.000631760 0.000876559 0.000299346 0.000980730 -0.001174182 0.000052138 0.000049905 -0.000595447 0.000254619 -0.000986306 -0.001286600 -0.000252332 0.002582979 0.001920963 -0.000848224 0.001240665 -0.000868045 -0.001681975 -0.000613542 0.002207549 0.001032891 -0.000265656 0.002369224 -0.001822749 -0.000104324 -0.000562236 -0.000891638 -0.001639681 0.018041980 0.004734568 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1660.55063924524 -1660.55064339580 -0.000004150555 -1660.55064338511 0.000000010691 -1660.55064344979 -0.000000064683 -1660.55064345104 -0.000000001251 -1660.55064345215 -0.000000001113 -1660.55064345197 0.000000000180 -1660.55064345203 -0.000000000057 -1660.55064345201 0.000000000024 -1660.55064345 9 1.654593080606e+03 -9.280725093183e+03 3.273008131427e+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) PT243896.700S 2022-05-12T16:25:05.000 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 0.368991 -0.046330 0.025222 -0.007180 -0.303133 -0.294860 0.265105 0.249581 0.335610 -0.526572 -0.688387 0.216200 0.280872 -0.178353 0.338647 -0.351218 -0.262429 0.110732 -0.432367 -0.312947 -0.595288 -0.362712 -0.567912 -0.604454 0.605095 -0.271481 -0.171948 0.214623 0.194064 0.154820 0.164199 0.162941 0.163294 0.171664 0.163436 0.161786 0.190854 0.177557 0.175267 0.176905 0.180571 0.189424 0.181230 0.173474 0.185409 -0.00000 -101.55821 -19.18213 -19.17176 -19.16169 -19.10866 -14.40204 -14.39818 -14.32954 -10.33298 -10.25737 -10.24000 -10.23384 -10.22922 -10.22686 -10.21844 -10.21467 -10.21440 -10.19542 -10.19232 -10.19082 -10.19049 -10.18589 -10.18537 -10.18368 -10.18330 -10.18290 -10.17027 -9.47275 -7.23719 -7.22767 -7.22737 -1.13491 -1.09125 -1.08589 -1.05012 -1.02724 -0.90904 -0.90216 -0.87013 -0.85885 -0.82382 -0.79899 -0.78494 -0.76760 -0.76652 -0.73411 -0.72368 -0.70279 -0.68874 -0.64481 -0.63833 -0.62972 -0.61135 -0.59876 -0.57978 -0.56841 -0.55743 -0.55620 -0.53769 -0.51879 -0.51344 -0.50140 -0.49210 -0.48613 -0.48327 -0.47657 -0.46893 -0.45865 -0.45548 -0.45308 -0.44833 -0.44593 -0.43890 -0.43710 -0.43453 -0.43298 -0.41190 -0.41009 -0.40107 -0.39118 -0.38811 -0.38101 -0.37737 -0.36999 -0.36805 -0.36399 -0.35765 -0.35242 -0.33421 -0.32277 -0.31716 -0.31360 -0.30709 -0.29256 -0.27926 -0.27467 -0.27346 -0.26626 -0.26117 -0.25231 -0.21836 -0.04267 -0.03714 -0.02893 -0.02589 0.00259 0.00718 0.01040 0.01551 0.01687 0.01974 0.02349 0.02993 0.03284 0.03498 0.03856 0.03969 0.04373 0.04598 0.05163 0.05539 0.05605 0.06141 0.06164 0.06557 0.06941 0.07198 0.07491 0.07758 0.07995 0.08675 0.08979 0.09234 0.09461 0.09798 0.09923 0.10288 0.10765 0.11217 0.11395 0.11714 0.11806 0.11974 0.12389 0.12955 0.13102 0.13189 0.13679 0.13751 0.13974 0.14384 0.14579 0.14711 0.15059 0.15420 0.15822 0.15971 0.16087 0.16513 0.16987 0.17075 0.17419 0.17604 0.17761 0.18005 0.18317 0.18459 0.18713 0.19105 0.19289 0.19399 0.19748 0.20071 0.20234 0.20301 0.20842 0.20911 0.21204 0.21366 0.21542 0.21823 0.22045 0.22307 0.22414 0.22620 0.22818 0.22899 0.23186 0.23299 0.23805 0.24079 0.24255 0.24464 0.25064 0.25202 0.25315 0.25787 0.25877 0.26022 0.26153 0.26577 0.26819 0.27239 0.27552 0.27965 0.28077 0.28689 0.28916 0.29144 0.29217 0.29443 0.29966 0.30300 0.31088 0.31194 0.31248 0.31533 0.31916 0.32160 0.32542 0.32775 0.33356 0.33495 0.34142 0.34377 0.34427 0.34865 0.35139 0.35406 0.35871 0.36094 0.36373 0.36727 0.37134 0.37343 0.37954 0.38332 0.38790 0.39531 0.39753 0.40588 0.40828 0.41244 0.42094 0.42622 0.43198 0.43894 0.44231 0.44861 0.44990 0.45611 0.46290 0.46645 0.48022 0.48970 0.49243 0.49594 0.49991 0.50159 0.50986 0.51221 0.51494 0.51677 0.52771 0.53099 0.53700 0.54326 0.54815 0.55112 0.55593 0.55769 0.56446 0.57070 0.57428 0.57641 0.58143 0.58582 0.58785 0.59488 0.59876 0.60481 0.61493 0.61755 0.62509 0.62992 0.63520 0.63984 0.64729 0.65001 0.65366 0.66503 0.67006 0.67092 0.67786 0.68537 0.68720 0.69181 0.69394 0.69591 0.70468 0.70933 0.71383 0.71543 0.72077 0.72497 0.73008 0.73699 0.73973 0.74094 0.74594 0.74964 0.75877 0.76138 0.76442 0.77078 0.77317 0.77675 0.78301 0.78746 0.79941 0.80104 0.80905 0.81345 0.82301 0.82982 0.83312 0.83584 0.84439 0.84527 0.85424 0.85908 0.86266 0.86815 0.87398 0.87969 0.88435 0.89072 0.89372 0.90362 0.91401 0.91787 0.92127 0.92766 0.93726 0.94220 0.94637 0.95389 0.95683 0.96264 0.97641 0.98287 0.99087 1.00267 1.00818 1.01376 1.02175 1.02690 1.03031 1.03443 1.03977 1.05101 1.05350 1.05727 1.06356 1.06931 1.07465 1.08189 1.09105 1.09618 1.10246 1.11031 1.11344 1.11965 1.12200 1.13306 1.13832 1.14697 1.15056 1.16772 1.17016 1.18957 1.19842 1.20210 1.20900 1.22002 1.23148 1.23769 1.24696 1.25439 1.26309 1.27622 1.28685 1.30411 1.30557 1.31450 1.32956 1.33991 1.34303 1.35428 1.36297 1.37658 1.38639 1.39598 1.41183 1.42212 1.43012 1.44788 1.45531 1.47956 1.48479 1.48841 1.49554 1.49887 1.50982 1.51138 1.52118 1.52268 1.52863 1.53490 1.54903 1.55041 1.55529 1.56410 1.57321 1.58087 1.58471 1.59123 1.59482 1.60004 1.60995 1.61208 1.61518 1.62336 1.63423 1.63988 1.64165 1.65092 1.65857 1.66873 1.66899 1.67653 1.69477 1.70028 1.71078 1.71867 1.72604 1.73150 1.73738 1.74779 1.75395 1.75837 1.76910 1.77747 1.78450 1.78878 1.79523 1.80031 1.80277 1.81565 1.82814 1.83362 1.83933 1.84790 1.85607 1.85982 1.88174 1.88591 1.89184 1.90367 1.91026 1.91249 1.92343 1.92792 1.93286 1.93639 1.93694 1.94630 1.95473 1.96146 1.97199 1.97705 1.98815 1.99000 1.99534 1.99923 2.01319 2.01815 2.03616 2.04476 2.05112 2.06248 2.06543 2.07063 2.08509 2.08986 2.09483 2.10945 2.11719 2.13118 2.14112 2.14221 2.16824 2.17998 2.19638 2.21131 2.21319 2.22715 2.24938 2.25113 2.25927 2.27494 2.27794 2.29165 2.29490 2.30511 2.32245 2.34271 2.38497 2.38889 2.39594 2.40000 2.42300 2.43179 2.44353 2.44701 2.46123 2.46720 2.48113 2.50087 2.51638 2.53361 2.53921 2.54424 2.54736 2.55022 2.55547 2.56291 2.56523 2.57401 2.60621 2.61431 2.62543 2.63657 2.64681 2.66519 2.66751 2.68104 2.68246 2.69305 2.70030 2.70483 2.71340 2.72070 2.72332 2.73733 2.74345 2.74902 2.75151 2.76335 2.76689 2.77579 2.79085 2.79164 2.80227 2.80623 2.81046 2.82122 2.82457 2.83420 2.83913 2.84698 2.86117 2.86706 2.87290 2.87811 2.89161 2.89655 2.89764 2.90967 2.91989 2.92486 2.93246 2.94162 2.94882 2.95743 2.97499 2.98078 2.98341 3.01281 3.02358 3.05816 3.06323 3.07267 3.07592 3.09673 3.09964 3.10787 3.13936 3.14569 3.16062 3.17377 3.18232 3.19771 3.20433 3.22546 3.22860 3.24417 3.26126 3.26375 3.32075 3.33598 3.36642 3.37096 3.37478 3.38579 3.40775 3.41556 3.43692 3.45300 3.49373 3.51647 3.52866 3.54236 3.57182 3.59015 3.59576 3.62396 3.64957 3.71383 3.75283 3.77217 3.79946 3.81035 3.81945 3.83547 3.87318 3.90454 3.91666 3.95218 3.96014 3.97905 4.00055 4.03471 4.04306 4.06634 4.08556 4.10149 4.10913 4.13519 4.14879 4.17563 4.18353 4.19141 4.19513 4.24299 4.31062 4.34195 4.58955 4.69126 4.84591 4.85139 4.96393 5.11544 5.15254 5.16173 5.17304 5.17824 5.27354 5.34347 5.42854 5.47040 5.47260 5.61581 5.85222 5.87603 5.91759 9.77807 23.58628 23.63759 23.80845 23.87784 23.89860 23.92718 23.93556 23.95598 23.96354 23.97119 23.97813 23.98539 24.03973 24.07066 24.08811 24.10011 24.17577 24.18456 24.19108 25.83745 26.12173 26.61245 35.55368 35.57853 35.63456 49.94540 49.95343 49.98113 50.06197 215.76992 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 0.364242 -0.066475 0.020632 -0.020264 -0.301829 -0.120444 0.233803 0.138261 0.375955 -0.501721 -0.717308 0.153699 0.260373 -0.229065 0.041015 -0.344358 -0.254086 0.031309 -0.337527 -0.153192 -0.382104 -0.302310 -0.608004 -0.879642 0.808204 -0.278803 -0.177633 0.214260 0.199854 0.158008 0.166429 0.165449 0.165940 0.177461 0.165281 0.165081 0.200443 0.181506 0.180508 0.181007 0.182919 0.191512 0.183841 0.179349 0.188423 -0.00000 -5.54414956e-01 -8.05901544e-01 1.20302051e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4092 -2.0484 0.3058 2.5050 -152.8463 -147.7586 -164.3349 17.8736 17.4529 3.0374 2.1337 7.2213 -9.3550 17.8736 17.4529 3.0374 -223.7197 -39.4388 -6.8572 3.1891 28.6638 15.9011 9.8352 -8.7631 22.8821 36.8528 -11099.5822 -2404.8698 -1230.5382 327.4172 218.9957 73.9437 107.0910 93.3376 -30.6197 -2269.9279 -2145.1678 -567.1326 -67.6369 6.7304 -26.3035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1660.5506435 4.291E-9 5.582E-6 2.0934732,-3.7618509,1.6683777,0.5938346,-16.7646829,-9.8918241 C01 [X(C19H18Cl1N3O4)] 0.4061699 0.736559 -0.5136464 -0.000002783 0.000006381 -0.000000240 0.000009112 0.000010177 -0.000008351 0.000003142 -0.000002140 -0.000001191 -0.000001761 0.000000250 -0.000000214 -0.000000567 -0.000006749 -0.000002469 -0.000021165 0.000012913 0.000001664 -0.000010223 0.000005786 0.000011936 0.000008072 -0.000005724 -0.000003046 -0.000002184 -0.000000949 -0.000004238 0.000017085 -0.000000824 0.000000895 -0.000005269 -0.000017132 -0.000001699 -0.000002443 -0.000000488 -0.000004245 -0.000006270 0.000001328 0.000003807 -0.000002629 -0.000004644 0.000011726 -0.000003960 0.000000567 -0.000002710 -0.000002648 0.000002241 0.000000342 0.000004738 -0.000005494 0.000002090 0.000004852 -0.000022638 0.000005433 0.000001904 0.000000045 -0.000020476 0.000001169 0.000002711 0.000000808 -0.000005134 0.000005207 -0.000006188 0.000007809 0.000002284 0.000004031 0.000000979 0.000001206 -0.000001209 0.000001144 0.000003182 -0.000000641 0.000003864 0.000001429 0.000002983 -0.000000689 0.000007254 -0.000001324 -0.000000872 0.000000134 0.000003910 0.000001409 0.000004714 -0.000002173 0.000001634 0.000002256 -0.000004163 -0.000000651 -0.000000722 -0.000003670 0.000000765 -0.000001218 0.000005067 0.000000293 -0.000001547 -0.000001875 0.000001604 -0.000001374 0.000004411 -0.000002875 -0.000004071 -0.000005990 0.000001402 -0.000006811 -0.000003601 0.000002089 -0.000004397 -0.000002253 0.000000076 0.000001837 0.000000363 -0.000001130 0.000000130 -0.000002719 -0.000002836 0.000005152 0.000000105 0.000001019 0.000004036 0.000004242 -0.000000922 0.000004879 0.000003419 -0.000001901 0.000007273 0.000002515 0.000001921 -0.000002582 0.000006738 0.000000705 -0.000002581 0.000003936 0.000002126 -0.000001288 0.000004266 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:-6.1976,-.9268,-1.4695;2.4874,-1.5621,1.1539;1.0469,.7203,-1.8386;-.56,1.6569,-.0696;1.096,1.9763,1.4524;-.9459,-1.4171,1.2922;1.5674,1.2151,-.6374;.2086,-1.4999,.5607;3.6481,-.0574,-.3445;2.9889,1.1727,-.4951;2.8917,-1.3551,-.2329;5.042,-.0515,-.2565;3.7023,2.3687,-.5444;1.1759,-1.4917,1.4609;-2.1936,-1.326,.6357;5.7618,1.1421,-.3004;5.0914,2.3559,-.4378;-.683,-1.3613,2.6313;.6809,-1.4132,2.7868;-3.3795,-1.5739,1.3338;-2.2407,-.9696,-.7157;.7153,1.6409,.3401;-4.607,-1.4454,.6917;-3.4662,-.8538,-1.3624;-4.639,-1.0864,-.6515;.9953,1.7536,-2.845;-1.5307,2.0683,.9183;2.0186,-1.3795,-.8804;3.5407,-2.1954,-.4788;5.5657,-.9947,-.1418;3.1608,3.3002,-.661;6.8433,1.1229,-.2254;5.6447,3.2875,-.4717;-1.4669,-1.2622,3.3642;1.2485,-1.3729,3.7018;-3.3596,-1.8759,2.3729;-1.3239,-.7627,-1.2483;-5.5244,-1.6364,1.2338;-3.5023,-.5727,-2.4074;.3438,2.569,-2.5211;1.9985,2.127,-3.0681;.5767,1.266,-3.7264;-1.3681,3.1109,1.1972;-1.4715,1.4333,1.8025;-2.497,1.9526,.4326; Gaussian 16 GINC-BELVIS24 APULGAR Optimization pyraclostrobin CONF58 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:-6.1976,-.9268,-1.4695;2.4874,-1.5621,1.1539;1.0469,.7203,-1.8386;-.56,1.6569,-.0696;1.096,1.9763,1.4524;-.9459,-1.4171,1.2922;1.5674,1.2151,-.6374;.2086,-1.4999,.5607;3.6481,-.0574,-.3445;2.9889,1.1727,-.4951;2.8917,-1.3551,-.2329;5.042,-.0515,-.2565;3.7023,2.3687,-.5444;1.1759,-1.4917,1.4609;-2.1936,-1.326,.6357;5.7618,1.1421,-.3004;5.0914,2.3559,-.4378;-.683,-1.3613,2.6313;.6809,-1.4132,2.7868;-3.3795,-1.5739,1.3338;-2.2407,-.9696,-.7157;.7153,1.6409,.3401;-4.607,-1.4454,.6917;-3.4662,-.8538,-1.3624;-4.639,-1.0864,-.6515;.9953,1.7536,-2.845;-1.5307,2.0683,.9183;2.0186,-1.3795,-.8804;3.5407,-2.1954,-.4788;5.5657,-.9947,-.1418;3.1608,3.3001,-.661;6.8433,1.1229,-.2254;5.6447,3.2875,-.4717;-1.4669,-1.2622,3.3642;1.2485,-1.3729,3.7018;-3.3596,-1.8759,2.3729;-1.3239,-.7627,-1.2483;-5.5244,-1.6364,1.2338;-3.5023,-.5727,-2.4074;.3438,2.569,-2.5211;1.9985,2.127,-3.0681;.5767,1.266,-3.7264;-1.3681,3.1109,1.1972;-1.4715,1.4333,1.8025;-2.497,1.9526,.4326; Optimization pyraclostrobin CONF58 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/CONF58/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 1.7675 1.4593 1.3488 1.3995 1.4433 1.3396 1.4448 1.2225 1.3693 1.4128 1.3659 1.4292 1.3649 1.3214 1.4037 1.5062 1.3966 1.3935 1.0873 1.0899 1.3945 1.0848 1.3933 1.0837 1.4174 1.3982 1.3984 1.3934 1.0843 1.0841 1.3738 1.0777 1.0775 1.3913 1.0823 1.3905 1.0803 1.3907 1.0826 1.3909 1.0828 1.0929 1.0935 1.0908 1.0915 1.0901 1.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 118.5747 111.0204 115.7095 120.0221 111.3453 128.5269 116.4141 119.5229 123.9815 104.6466 121.8097 118.1516 120.0084 120.2529 118.6946 121.0314 109.3796 109.8917 105.6667 112.2392 110.3992 109.0544 121.1131 118.9973 119.8865 119.9848 119.0598 120.9547 123.8049 123.7332 112.4593 120.3733 119.6819 119.94 120.024 119.8342 120.1417 119.6869 119.9045 120.4059 107.4873 122.0414 130.443 104.059 127.7696 128.1469 120.0983 120.8801 119.0192 120.0256 119.7826 120.1766 124.8521 112.273 122.8718 119.3357 120.0158 120.6439 119.4338 119.9895 120.5725 119.3798 119.4627 121.1574 110.4147 110.7269 104.9035 110.6456 110.1372 109.8691 110.2835 110.6225 105.1398 109.9442 110.37 110.3938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 111.339 -12.2986 -129.8184 13.408 -167.2139 -87.7148 95.4363 -61.1892 61.705 -179.8214 -1.9572 178.672 64.8638 -56.9822 -176.161 176.4553 -0.1179 164.0193 -16.7751 -20.0616 159.1441 -0.2019 178.0512 -176.4087 1.8444 -69.7975 108.5481 106.8957 -74.7588 -7.0379 173.5768 176.3658 -3.0195 179.8344 0.394 -4.2264 177.4672 177.7753 -0.531 -84.3635 37.8784 159.7732 93.5983 -144.1597 -22.2649 0.7559 -179.8799 -177.2797 2.0845 -178.6074 1.6945 -0.2752 -179.9733 -0.1753 179.7044 -179.5339 0.3457 0.8683 -179.7229 -179.4394 -0.0306 -179.9573 1.7388 -0.5164 -178.8203 178.1634 -2.4078 -1.0402 178.3886 -178.8118 -0.2251 0.3974 178.9841 -0.6474 179.9468 179.4733 0.0675 0.4109 178.7061 -177.6433 0.6518 0.8491 -179.9232 -178.5904 0.6374 0.4243 179.6786 -178.1568 1.0975 179.849 -0.0192 0.6263 -179.2419 179.5132 -0.6187 0.2634 -179.8686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00195 0.00291 0.00409 0.00494 0.00573 0.00685 0.00832 0.00942 0.01145 0.01166 0.01563 0.01599 0.01718 0.01749 0.01756 0.01775 0.01825 0.02099 0.02133 0.02155 0.02255 0.02344 0.02461 0.02508 0.02523 0.02658 0.02778 0.02797 0.02872 0.02894 0.03264 0.04117 0.04472 0.04979 0.05808 0.07805 0.08277 0.08297 0.08361 0.08414 0.08826 0.09063 0.09579 0.10227 0.10798 0.10831 0.11205 0.11473 0.11559 0.11874 0.12143 0.12279 0.12557 0.12567 0.12796 0.15046 0.15319 0.17033 0.17423 0.18154 0.18553 0.18684 0.18760 0.18832 0.18993 0.19049 0.19198 0.19533 0.19859 0.20672 0.21100 0.22162 0.22312 0.23130 0.23677 0.24478 0.24671 0.25901 0.26236 0.26725 0.27258 0.27860 0.29931 0.30430 0.30810 0.31305 0.32770 0.33263 0.33652 0.33882 0.34007 0.34157 0.34556 0.34653 0.34840 0.35099 0.35357 0.35597 0.35769 0.35846 0.36008 0.36161 0.36177 0.36238 0.36306 0.36664 0.37343 0.37799 0.38101 0.39317 0.41001 0.41006 0.41574 0.41761 0.43401 0.45277 0.45912 0.46272 0.46639 0.46711 0.47017 0.48015 0.50474 0.50620 0.51060 0.53202 0.59093 0.78359 1.50097 Angle between quadratic step and forces= 77.94 degrees. 1 2 3 0.00086861 0.00000187 0.00000000 0.00000018 0.00000000 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 3.34003 2.75773 2.54884 2.64475 2.72741 2.53145 2.73033 2.31028 2.58754 2.66982 2.58112 2.70085 2.57924 2.49712 2.65252 2.84624 2.63928 2.63335 2.05464 2.05958 2.63529 2.05007 2.63296 2.04790 2.67856 2.64217 2.64257 2.63311 2.04906 2.04862 2.59610 2.03646 2.03615 2.62909 2.04528 2.62770 2.04156 2.62798 2.04585 2.62850 2.04619 2.06524 2.06642 2.06123 2.06255 2.06004 2.05556 2.06952 1.93767 2.01951 2.09478 1.94334 2.24322 2.03181 2.08607 2.16389 1.82643 2.12598 2.06213 2.09454 2.09881 2.07161 2.11240 1.90903 1.91797 1.84423 1.95894 1.92683 1.90336 2.11382 2.07690 2.09241 2.09413 2.07799 2.11106 2.16080 2.15955 1.96279 2.10091 2.08884 2.09335 2.09481 2.09150 2.09687 2.08893 2.09273 2.10148 1.87601 2.13002 2.27666 1.81617 2.23000 2.23659 2.09611 2.10976 2.07728 2.09484 2.09060 2.09748 2.17908 1.95953 2.14452 2.08280 2.09467 2.10563 2.08451 2.09421 2.10439 2.08357 2.08502 2.11460 1.92710 1.93255 1.83091 1.93113 1.92226 1.91758 1.92481 1.93073 1.83504 1.91889 1.92632 1.92674 1.94323 -0.21465 -2.26576 0.23401 -2.91843 -1.53091 1.66568 -1.06795 1.07695 -3.13848 -0.03416 3.11841 1.13209 -0.99453 -3.07459 3.07973 -0.00206 2.86268 -0.29278 -0.35014 2.77759 -0.00352 3.10758 -3.07891 0.03219 -1.21820 1.89452 1.86568 -1.30479 -0.12283 3.02949 3.07816 -0.05270 3.13870 0.00688 -0.07376 3.09739 3.10276 -0.00927 -1.47242 0.66110 2.78857 1.63360 -2.51606 -0.38860 0.01319 -3.13950 -3.09411 0.03638 -3.11729 0.02958 -0.00480 -3.14113 -0.00306 3.13643 -3.13346 0.00603 0.01515 -3.13676 -3.13181 -0.00053 -3.14085 0.03035 -0.00901 -3.12100 3.10954 -0.04202 -0.01816 3.11347 -3.12085 -0.00393 0.00694 3.12386 -0.01130 3.14066 3.13240 0.00118 0.00717 3.11901 -3.10046 0.01138 0.01482 -3.14025 -3.11699 0.01112 0.00740 3.13598 -3.10942 0.01915 3.13896 -0.00033 0.01093 -3.12836 3.13310 -0.01080 0.00460 -3.13930 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 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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 -0.0554400655 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.094778 0.000000 7.438504 4.029868 0.000000 6.357443 4.598432 2.566785 0.000000 8.376234 3.813886 3.522868 2.271757 0.000000 5.953771 3.439137 4.282673 3.384161 3.963599 0.000000 8.097850 3.430468 1.399542 2.245737 2.273506 4.119251 0.000000 6.744602 2.355550 3.374690 3.309580 3.696868 1.369269 3.263879 0.000000 9.947850 2.420098 3.098981 4.552204 3.725362 5.062869 2.456502 3.838027 0.000000 9.473576 3.232620 2.404386 3.606966 2.832284 5.038230 1.429229 3.998404 1.403655 0.000000 9.183068 1.459328 3.207652 4.583978 4.142832 4.130035 2.919451 2.801758 1.506166 2.543130 0.000000 11.338680 3.285893 4.365758 5.859677 4.754311 6.333867 3.717819 5.111453 1.396647 2.402236 2.514613 0.000000 10.474883 4.451019 3.382804 4.347303 3.306633 6.269814 2.428393 5.328500 2.434908 1.393507 3.823660 2.781238 0.000000 7.954541 1.348790 3.974457 3.907577 3.468921 2.129804 3.447129 1.321417 3.380635 3.769832 2.414910 4.468794 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2.153896 5.082392 4.682187 5.784747 7.480398 9.356198 7.902225 10.708310 10.115127 6.158736 7.780309 4.956871 2.474867 4.298711 0.000000 7.491031 5.930187 2.092329 2.767374 4.087243 5.665069 2.622733 5.106034 4.749135 3.612639 5.208299 5.836870 3.902186 5.747857 5.619182 6.026829 5.189016 6.561173 6.644218 6.773913 4.739327 3.030791 7.137678 5.251119 6.456394 1.092878 3.948885 4.592117 6.090234 6.754917 3.453976 7.043153 5.728554 7.252118 7.421707 7.577798 3.937149 8.137529 4.967425 0.000000 8.891402 5.627938 2.096647 3.969592 4.612147 6.343628 2.631666 5.433761 3.861400 2.917486 4.578277 4.681201 3.054546 5.855168 6.573856 4.774123 4.066552 7.200139 6.967689 7.873714 5.752752 3.674039 8.398183 6.454296 7.760273 1.093500 5.324471 4.132967 5.269288 5.570635 2.919099 5.706241 4.624125 8.054177 7.657874 8.621868 4.764457 9.447902 6.163071 1.798013 0.000000 7.469457 5.955381 2.020546 3.849251 5.253004 5.890937 3.244404 5.115133 4.756281 4.033445 4.943072 5.806469 4.594611 5.905247 5.781132 6.215951 5.690828 6.993591 7.043505 7.022929 4.690472 4.086089 7.330819 5.140756 6.495525 1.090758 5.163148 4.144565 5.595829 6.545948 4.495757 7.179704 6.353277 7.800294 7.911599 7.909959 3.724063 8.381547 4.664595 1.790229 1.787809 0.000000 6.836542 6.058361 4.556655 2.090974 2.724687 4.548623 3.946753 4.914362 6.130033 5.060045 6.335309 7.294050 5.412243 5.265457 4.547885 7.546802 6.705860 4.746217 5.214703 5.100145 4.590368 2.689965 5.612975 5.164561 5.633306 4.875178 1.091456 5.995804 7.420404 8.168575 4.898898 8.567598 7.210850 4.881575 5.764051 5.496924 4.581177 6.309745 5.578301 4.129133 5.522212 5.606052 0.000000 6.213841 5.006551 4.484138 2.094138 2.647462 2.943002 3.903199 3.601174 5.748185 5.024084 5.563720 6.990618 5.757594 3.959860 3.081666 7.538341 6.995793 3.019667 3.701958 3.592101 3.564649 2.638820 4.399078 4.384758 4.733288 5.271241 1.090129 5.223973 6.594965 7.693909 5.568764 8.564138 7.697418 3.115264 4.345188 3.852398 3.761802 5.115903 5.086401 4.824694 6.020285 5.898387 1.786441 0.000000 5.059891 6.141477 4.385858 2.022789 3.734996 3.807806 4.267101 4.388229 6.512033 5.618199 6.357826 7.831207 6.289573 5.139117 3.298861 8.330793 7.648836 4.371131 5.193314 3.745214 3.150128 3.228708 4.008093 3.469410 3.872800 4.793542 1.087753 5.763451 7.381771 8.603660 5.917973 9.400201 8.299888 4.471067 5.981291 4.377873 3.402059 4.763122 3.931050 4.144152 5.700416 5.216896 1.789131 1.788299 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:6.2811,-1.3745,-.5702;-2.0729,2.2129,-.8067;-1.1429,-1.7072,-.8936;.1904,-1.2238,1.2457;-1.5143,-.065,2.2008;1.2384,1.7402,-.007;-1.7764,-1.061,.174;.1412,1.4106,-.757;-3.5224,.278,-.9182;-3.1539,-.728,-.0114;-2.4957,1.1007,-1.6516;-4.883,.5353,-1.0999;-4.1166,-1.444,.6975;-.8146,2.212,-.3209;2.4422,1.0165,-.1595;-5.8515,-.1742,-.3904;-5.4687,-1.1614,.5154;.9527,2.7391,.8796;-.3668,3.0801,.7062;3.6444,1.5322,.3341;2.4253,-.2298,-.7933;-1.0539,-.7291,1.2834;4.8199,.7977,.2148;3.6018,-.9593,-.9252;4.7877,-.4421,-.4144;-1.3115,-3.138,-.8063;1.0314,-.8913,2.3725;-1.6312,.5114,-1.9475;-2.9366,1.5558,-2.5384;-5.1833,1.3086,-1.7989;-3.7963,-2.2137,1.3898;-6.9021,.0458,-.5441;-6.2164,-1.7162,1.0709;1.685,3.1111,1.5772;-.9405,3.8156,1.2455;3.6795,2.5065,.8042;1.4923,-.6333,-1.1591;5.7498,1.1977,.5986;3.5872,-1.9266,-1.4115;-.8636,-3.5191,.1149;-2.37,-3.407,-.8603;-.7831,-3.5362,-1.6735;.6357,-1.3398,3.2855;1.1049,.1899,2.491;2.0052,-1.3135,2.1346; 0.3848510 0.1037970 0.0938191 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= 1.00D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.29D-07 NBFU= 707 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= 720 720 720 720 720 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.55064345207 -1660.55064345209 -0.000000000020 -1660.55064345 2 1.654593080899e+03 -9.280725092964e+03 3.273008130915e+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. 13957 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= 6.12D-14 1.00D-09 XBig12= 4.12D+02 9.49D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.12D-14 1.00D-09 XBig12= 5.85D+01 9.52D-01. 135 vectors produced by pass 2 Test12= 6.12D-14 1.00D-09 XBig12= 4.94D-01 4.48D-02. 135 vectors produced by pass 3 Test12= 6.12D-14 1.00D-09 XBig12= 2.10D-03 3.20D-03. 135 vectors produced by pass 4 Test12= 6.12D-14 1.00D-09 XBig12= 6.14D-06 2.32D-04. 126 vectors produced by pass 5 Test12= 6.12D-14 1.00D-09 XBig12= 1.13D-08 1.06D-05. 58 vectors produced by pass 6 Test12= 6.12D-14 1.00D-09 XBig12= 1.68D-11 3.48D-07. 3 vectors produced by pass 7 Test12= 6.12D-14 1.00D-09 XBig12= 2.29D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 862 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 377.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 496.749 -48.589 345.470 15.362 20.605 288.902 520.007 -55.035 394.841 11.514 28.297 338.489 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT167977.400S 2022-05-12T19:24:52.000 -101.55821 -19.18213 -19.17176 -19.16169 -19.10866 -14.40204 -14.39818 -14.32954 -10.33298 -10.25737 -10.24000 -10.23384 -10.22922 -10.22686 -10.21844 -10.21467 -10.21440 -10.19542 -10.19232 -10.19082 -10.19049 -10.18589 -10.18537 -10.18368 -10.18330 -10.18290 -10.17027 -9.47275 -7.23719 -7.22767 -7.22737 -1.13491 -1.09125 -1.08589 -1.05012 -1.02724 -0.90904 -0.90216 -0.87013 -0.85885 -0.82382 -0.79899 -0.78494 -0.76760 -0.76652 -0.73411 -0.72368 -0.70279 -0.68874 -0.64481 -0.63833 -0.62972 -0.61135 -0.59876 -0.57978 -0.56841 -0.55743 -0.55620 -0.53769 -0.51879 -0.51344 -0.50140 -0.49210 -0.48613 -0.48327 -0.47657 -0.46893 -0.45865 -0.45548 -0.45308 -0.44833 -0.44593 -0.43890 -0.43710 -0.43453 -0.43298 -0.41190 -0.41009 -0.40107 -0.39118 -0.38811 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1.78450 1.78878 1.79523 1.80031 1.80277 1.81565 1.82814 1.83362 1.83933 1.84790 1.85607 1.85982 1.88174 1.88591 1.89184 1.90367 1.91026 1.91249 1.92343 1.92792 1.93286 1.93639 1.93694 1.94630 1.95473 1.96146 1.97199 1.97705 1.98815 1.99000 1.99534 1.99923 2.01319 2.01815 2.03616 2.04476 2.05112 2.06248 2.06543 2.07063 2.08509 2.08986 2.09483 2.10945 2.11719 2.13118 2.14112 2.14221 2.16824 2.17998 2.19638 2.21131 2.21319 2.22715 2.24938 2.25113 2.25927 2.27494 2.27794 2.29165 2.29490 2.30511 2.32245 2.34271 2.38497 2.38889 2.39594 2.40000 2.42300 2.43179 2.44353 2.44701 2.46123 2.46720 2.48113 2.50087 2.51638 2.53361 2.53921 2.54424 2.54736 2.55022 2.55547 2.56291 2.56523 2.57401 2.60621 2.61431 2.62543 2.63657 2.64681 2.66519 2.66751 2.68104 2.68246 2.69305 2.70030 2.70483 2.71340 2.72070 2.72332 2.73733 2.74345 2.74902 2.75151 2.76335 2.76689 2.77579 2.79085 2.79164 2.80227 2.80623 2.81046 2.82122 2.82457 2.83420 2.83913 2.84698 2.86117 2.86706 2.87290 2.87811 2.89161 2.89655 2.89764 2.90967 2.91989 2.92486 2.93246 2.94162 2.94882 2.95743 2.97499 2.98078 2.98341 3.01281 3.02358 3.05816 3.06323 3.07267 3.07592 3.09673 3.09964 3.10787 3.13936 3.14569 3.16062 3.17377 3.18232 3.19771 3.20433 3.22546 3.22860 3.24417 3.26126 3.26375 3.32075 3.33598 3.36642 3.37096 3.37478 3.38579 3.40775 3.41556 3.43692 3.45300 3.49373 3.51647 3.52866 3.54236 3.57182 3.59015 3.59576 3.62396 3.64957 3.71383 3.75283 3.77217 3.79946 3.81035 3.81945 3.83547 3.87318 3.90454 3.91666 3.95218 3.96014 3.97905 4.00055 4.03471 4.04306 4.06634 4.08556 4.10149 4.10913 4.13519 4.14879 4.17563 4.18353 4.19141 4.19513 4.24299 4.31062 4.34195 4.58955 4.69126 4.84591 4.85139 4.96393 5.11544 5.15253 5.16173 5.17304 5.17824 5.27354 5.34347 5.42854 5.47040 5.47260 5.61581 5.85222 5.87603 5.91759 9.77807 23.58628 23.63759 23.80845 23.87784 23.89860 23.92718 23.93556 23.95598 23.96354 23.97119 23.97813 23.98539 24.03973 24.07066 24.08811 24.10011 24.17577 24.18456 24.19108 25.83745 26.12173 26.61245 35.55368 35.57853 35.63456 49.94540 49.95343 49.98113 50.06197 215.76992 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 0.364242 -0.066475 0.020632 -0.020264 -0.301829 -0.120444 0.233803 0.138261 0.375955 -0.501721 -0.717308 0.153699 0.260373 -0.229065 0.041015 -0.344358 -0.254086 0.031309 -0.337527 -0.153192 -0.382104 -0.302310 -0.608004 -0.879642 0.808204 -0.278803 -0.177633 0.214260 0.199854 0.158008 0.166429 0.165449 0.165940 0.177461 0.165281 0.165081 0.200443 0.181506 0.180508 0.181007 0.182919 0.191512 0.183841 0.179349 0.188423 -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 0.364242 -0.066475 0.020632 -0.020264 -0.301829 -0.120444 0.233803 0.138261 0.375955 -0.501721 -0.303194 0.311707 0.426802 -0.229065 0.041015 -0.178909 -0.088146 0.208769 -0.172246 0.011889 -0.181661 -0.302310 -0.426498 -0.699134 0.808204 0.276635 0.373980 0.00000 -5.54415012e-01 -8.05901514e-01 1.20302194e-01 4.96748568e+02 -4.85889685e+01 3.45470223e+02 1.53622660e+01 2.06046434e+01 2.88901715e+02 -10.8870 -5.7651 -0.0019 -0.0011 0.0010 5.8709 17.0495 23.2881 36.4810 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 16.2467 22.9802 36.4223 48.3291 56.7493 67.4873 72.1463 83.7570 86.6421 96.7680 112.2353 129.5510 141.4300 162.1368 173.5657 186.1067 193.5096 216.6492 258.6024 272.5183 289.8020 307.8226 310.4583 338.1770 357.6701 365.8124 378.7244 400.4490 421.8571 443.4850 473.7603 488.9596 507.4129 519.1152 531.6805 563.2530 606.7003 610.2648 611.8929 641.1568 663.4350 696.5425 710.3583 715.0987 751.3796 754.3215 758.1223 766.0085 778.0165 801.7575 823.0013 839.4519 842.4504 875.6802 897.8800 918.8555 940.2526 959.2267 962.0423 973.2695 981.0084 983.0063 992.8859 1013.0097 1021.7859 1039.2208 1049.0548 1066.8266 1072.6455 1082.8239 1100.1727 1115.6390 1137.3396 1143.6218 1167.8868 1173.1458 1183.1704 1207.3655 1208.5306 1211.8313 1218.7618 1247.0819 1262.5401 1277.4086 1288.2528 1305.9905 1322.4729 1341.7147 1341.8671 1377.9135 1398.9639 1412.5099 1426.4289 1453.9080 1456.0426 1470.2631 1476.7575 1477.9605 1481.9513 1486.7717 1487.8959 1493.7251 1506.4077 1521.2472 1526.5396 1572.9885 1617.7859 1619.7915 1630.4160 1636.9317 1689.8280 3025.4770 3052.4967 3088.5100 3103.6356 3131.1822 3134.0911 3154.3182 3162.9266 3167.1516 3176.5497 3186.8919 3194.8554 3196.3524 3197.7392 3208.4345 3226.9139 3257.2498 3274.1865 6.0828 7.3088 5.5764 4.5043 5.6182 4.8247 3.6658 6.5813 4.0737 4.3898 4.5544 5.4593 7.5854 3.3520 5.8909 1.4757 1.2312 2.5440 4.9884 4.4781 7.2221 4.9890 7.0216 5.2354 5.2309 4.9903 5.1534 3.5036 3.0026 3.8583 4.1544 5.0060 5.4774 3.5345 3.8542 4.2948 5.1745 4.8716 5.3414 6.9910 5.7630 3.4371 4.6611 3.9654 2.5024 5.5625 2.8710 5.1361 1.4307 3.9759 1.2876 4.0902 1.5327 1.3497 1.6107 5.6795 6.4895 1.3513 5.6093 2.7068 2.2163 1.3442 2.0198 1.3339 4.0932 2.7189 5.5062 2.1439 1.8546 3.7924 2.2843 5.8319 1.7993 1.3907 1.2702 1.2650 1.1009 1.5084 1.1511 1.5760 2.4106 1.7626 3.4631 2.0092 2.5600 1.8137 2.9921 2.0094 2.5606 1.5982 3.7813 3.5534 4.7951 3.3990 1.1445 1.0494 1.1648 1.8522 1.2699 1.3895 1.6511 1.1154 1.2982 2.7377 2.6277 5.7171 6.2912 7.1951 5.7488 6.2973 10.9346 1.0293 1.0306 1.0627 1.1087 1.1072 1.1053 1.1052 1.1068 1.0879 1.0903 1.0940 1.0895 1.0977 1.0917 1.0955 1.0935 1.0935 1.1060 0.0009 0.0023 0.0044 0.0062 0.0107 0.0129 0.0112 0.0272 0.0180 0.0242 0.0338 0.0540 0.0894 0.0519 0.1046 0.0301 0.0272 0.0704 0.1966 0.1959 0.3574 0.2785 0.3987 0.3528 0.3943 0.3935 0.4355 0.3310 0.3148 0.4471 0.5494 0.7052 0.8309 0.5612 0.6419 0.8028 1.1222 1.0690 1.1783 1.6932 1.4945 0.9825 1.3858 1.1947 0.8324 1.8648 0.9722 1.7756 0.5102 1.5058 0.5138 1.6982 0.6409 0.6098 0.7651 2.8252 3.3803 0.7325 3.0588 1.5107 1.2567 0.7653 1.1731 0.8065 2.5179 1.7301 3.5703 1.4376 1.2573 2.6199 1.6290 4.2767 1.3713 1.0716 1.0208 1.0258 0.9080 1.2955 0.9905 1.3636 2.1097 1.6151 3.2524 1.9317 2.5032 1.8227 3.0832 2.1312 2.7165 1.7879 4.3602 4.1771 5.7484 4.2333 1.4296 1.3366 1.4967 2.3838 1.6432 1.8097 2.1536 1.4663 1.7357 3.7329 3.6078 8.3344 9.7011 11.1225 9.0037 9.9418 18.3965 5.5512 5.6578 5.9724 6.2924 6.3958 6.3968 6.4791 6.5240 6.4296 6.4819 6.5462 6.5523 6.6076 6.5769 6.6441 6.7086 6.8358 6.9860 0.9596 0.1490 3.5724 1.4211 1.6869 3.9394 6.1555 3.6861 1.5382 1.7831 0.6416 7.4930 5.6479 4.1770 2.5584 1.6583 0.3587 5.5641 9.7537 2.0645 2.7618 11.9180 11.0823 6.9610 3.9224 24.7323 30.8100 5.7494 0.1357 1.8714 36.0421 15.8850 64.9964 25.1579 14.0829 8.1458 16.9341 3.2928 3.4375 0.1413 20.4729 4.3172 7.2129 1.4675 55.1226 121.0972 17.3940 1.9124 81.5641 1.4615 11.8269 22.6221 103.2055 0.7824 16.8831 8.0808 195.5725 0.8733 39.3494 42.2506 50.3819 1.0335 12.7831 0.1177 19.8320 75.7510 103.3039 15.6011 105.1142 16.3781 65.3185 172.2883 49.3794 6.6062 4.5498 0.7184 0.1618 14.5701 3.3788 43.7239 36.3741 43.2052 179.1765 28.3584 48.9798 5.1845 1.0990 22.8752 10.0479 225.0542 622.3621 177.6789 11.4054 65.1969 1.3067 10.9461 12.0174 58.5163 133.1876 49.6536 272.0783 31.1196 63.0468 116.8002 263.9564 615.9207 3.2071 5.9687 28.3843 14.7135 638.1357 42.0624 41.8242 41.1273 35.3262 26.9964 15.5923 1.4625 12.3994 2.8698 8.8143 19.2147 3.7945 8.3600 1.1524 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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 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:-6.1976,-.9268,-1.4695;2.4874,-1.5621,1.1539;1.0469,.7203,-1.8386;-.56,1.6569,-.0696;1.096,1.9763,1.4524;-.9459,-1.4171,1.2922;1.5674,1.2151,-.6374;.2086,-1.4999,.5607;3.6481,-.0574,-.3445;2.9889,1.1727,-.4951;2.8917,-1.3551,-.2329;5.042,-.0515,-.2565;3.7023,2.3687,-.5444;1.1759,-1.4917,1.4609;-2.1936,-1.326,.6357;5.7618,1.1421,-.3004;5.0914,2.3559,-.4378;-.683,-1.3613,2.6313;.6809,-1.4132,2.7868;-3.3795,-1.5739,1.3338;-2.2407,-.9696,-.7157;.7153,1.6409,.3401;-4.607,-1.4454,.6917;-3.4662,-.8538,-1.3624;-4.639,-1.0864,-.6515;.9953,1.7536,-2.845;-1.5307,2.0683,.9183;2.0186,-1.3795,-.8804;3.5407,-2.1954,-.4788;5.5657,-.9947,-.1418;3.1608,3.3001,-.661;6.8433,1.1229,-.2254;5.6447,3.2875,-.4717;-1.4669,-1.2622,3.3642;1.2485,-1.3729,3.7018;-3.3596,-1.8759,2.3729;-1.3239,-.7627,-1.2483;-5.5244,-1.6364,1.2338;-3.5023,-.5727,-2.4074;.3438,2.569,-2.5211;1.9985,2.127,-3.0681;.5767,1.266,-3.7264;-1.3681,3.1109,1.1972;-1.4715,1.4333,1.8025;-2.497,1.9526,.4326; 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 CONF58 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 2692.6260258304 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 -0.0554400655 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.094778 0.000000 7.438504 4.029868 0.000000 6.357443 4.598432 2.566785 0.000000 8.376234 3.813886 3.522868 2.271757 0.000000 5.953771 3.439137 4.282673 3.384161 3.963599 0.000000 8.097850 3.430468 1.399542 2.245737 2.273506 4.119251 0.000000 6.744602 2.355550 3.374690 3.309580 3.696868 1.369269 3.263879 0.000000 9.947850 2.420098 3.098981 4.552204 3.725362 5.062869 2.456502 3.838027 0.000000 9.473576 3.232620 2.404386 3.606966 2.832284 5.038230 1.429229 3.998404 1.403655 0.000000 9.183068 1.459328 3.207652 4.583978 4.142832 4.130035 2.919451 2.801758 1.506166 2.543130 0.000000 11.338680 3.285893 4.365758 5.859677 4.754311 6.333867 3.717819 5.111453 1.396647 2.402236 2.514613 0.000000 10.474883 4.451019 3.382804 4.347303 3.306633 6.269814 2.428393 5.328500 2.434908 1.393507 3.823660 2.781238 0.000000 7.954541 1.348790 3.974457 3.907577 3.468921 2.129804 3.447129 1.321417 3.380635 3.769832 2.414910 4.468794 5.030531 0.000000 4.541260 4.715538 4.561878 3.473319 4.732227 1.412809 4.714190 2.409717 6.057772 5.863525 5.159116 7.400992 7.057296 3.473054 0.000000 12.193186 4.488814 4.977393 6.346918 5.053530 7.353825 4.208537 6.209608 2.430679 2.779888 3.804914 1.394537 2.409524 5.573984 8.381930 0.000000 11.801775 4.966392 4.582105 5.706382 4.436273 7.326466 3.709430 6.301238 2.813444 2.413265 4.318723 2.414699 1.393304 5.808602 8.232912 1.393381 0.000000 6.885922 3.503526 5.225514 4.052116 3.961622 1.365869 4.731465 2.258758 5.414319 5.447813 4.580710 6.544528 6.574870 2.200569 2.503117 7.509844 7.522041 0.000000 8.103519 2.439617 5.106890 4.373180 3.666331 2.209213 4.406696 2.277357 4.521911 4.773305 3.742942 5.489491 5.876072 1.417435 3.591373 6.471126 6.637495 1.373796 0.000000 4.027280 5.869626 5.909297 4.511827 5.713792 2.438963 6.011270 3.671186 7.382652 7.172472 6.467649 8.704445 8.319996 4.557874 1.398178 9.675202 9.504588 2.999922 4.315553 0.000000 4.028250 5.118751 3.863328 3.184444 4.951032 2.430668 4.391032 2.812395 5.970658 5.655722 5.169529 7.354720 6.818591 4.084528 1.398387 8.286874 8.055850 3.712438 4.582607 2.421165 0.000000 7.593115 3.749957 2.388342 1.339585 1.222547 3.607956 1.364873 3.189079 3.457529 2.467019 3.747155 4.684087 3.199068 3.358795 4.165574 5.111395 4.501875 4.027203 3.913492 5.299929 4.082605 0.000000 2.733063 7.110353 6.561868 5.155691 6.694024 3.710083 6.853256 4.817674 8.434846 8.121544 7.556026 9.795095 9.225945 5.833976 2.416916 10.732659 10.477761 4.377963 5.687934 1.391253 2.793894 6.162380 0.000000 2.734423 6.502257 4.803412 4.052255 6.061870 3.703518 5.490314 4.197648 7.230814 6.821109 6.476966 8.617232 7.901972 5.470591 2.415578 9.500944 9.186423 4.894243 5.893044 2.792029 1.390518 5.158212 2.422869 0.000000 1.767469 7.366864 6.082937 4.949957 6.833463 4.186384 6.619377 5.013915 8.356374 7.956892 7.547110 9.744114 9.029144 6.199920 2.773801 10.642607 10.323532 5.147999 6.342724 2.401109 2.401914 6.090121 1.390667 1.390942 0.000000 7.798281 5.404768 1.443284 3.182897 4.304343 5.562114 2.343265 4.775178 4.070581 3.135927 4.481425 5.131741 3.605442 5.394899 5.636341 5.437713 4.789158 6.519905 6.468736 6.904506 4.735134 3.199362 7.357022 5.375996 6.679914 0.000000 6.037564 5.420347 4.007664 1.444831 2.681955 3.553802 3.570177 3.985620 5.738740 4.819382 5.709842 7.005252 5.441811 4.504790 3.469984 7.451383 6.765638 3.926180 4.528068 4.105602 3.521801 2.358235 4.675536 4.181702 4.698736 4.543349 0.000000 8.249762 2.095591 2.504307 4.065210 4.189796 3.675583 2.644691 2.316739 2.165703 2.757370 1.087267 3.360544 4.122645 2.490882 4.477139 4.550345 4.856990 4.430754 3.903701 5.837805 4.282224 3.508700 6.809866 5.531064 6.667974 3.837018 5.264967 0.000000 9.870439 2.043643 4.070580 5.641213 5.206703 4.885899 3.943430 3.559087 2.144931 3.413001 1.089882 2.626683 4.567440 3.138519 5.906006 4.012950 4.808353 5.311220 4.410736 7.180592 5.914713 4.834368 8.265426 7.188748 8.256310 5.260439 6.771268 1.773051 0.000000 11.838135 3.387737 5.122465 6.675299 5.598799 6.680964 4.595075 5.426474 2.143949 3.385528 2.699627 1.084849 3.866085 4.699564 7.805200 2.151580 3.396832 6.846252 5.710750 9.084507 7.827502 5.541191 10.216655 9.115092 10.217748 5.978990 7.801509 3.643463 2.378176 0.000000 10.300449 5.233458 3.537065 4.110259 3.237644 6.552241 2.624267 5.766129 3.407445 2.140862 4.682581 3.864761 1.083700 5.603905 7.193933 3.398921 2.160784 6.880650 6.344514 8.397015 6.885513 3.120197 9.202555 7.852665 8.948621 3.442565 5.101106 4.821954 5.511681 4.949600 0.000000 13.259512 5.299625 6.030213 7.424217 6.047795 8.332271 5.292802 7.177490 3.408300 3.864186 4.664246 2.150584 3.394150 6.465250 9.402428 1.084317 2.152808 8.424874 7.313034 10.686876 9.334848 6.175869 11.770563 10.558758 11.700669 6.438945 8.504473 5.474323 4.688536 2.474544 4.300201 0.000000 12.609368 6.010847 5.440495 6.428026 5.110074 8.287394 4.576772 7.316857 3.897520 3.395069 5.402691 3.399787 2.150028 6.822464 9.162487 2.155406 1.084081 8.442811 7.573255 10.408123 8.964557 5.260215 11.351239 10.047554 11.176665 5.440856 7.409810 5.924165 5.872721 4.295559 2.491212 2.486539 0.000000 6.771748 4.540000 6.108888 4.597245 4.550974 2.142135 5.599698 3.274705 6.431919 6.377845 5.652025 7.545896 7.428372 3.264881 2.824314 8.453624 8.399823 1.077651 2.229212 2.806707 4.162889 4.726019 4.127468 5.148281 5.120426 7.328787 4.132623 5.493556 6.380906 7.862615 7.644122 9.361303 9.273058 0.000000 9.076663 2.839418 5.926077 5.164699 4.037400 3.259413 5.062416 3.311236 4.884821 5.207976 4.264076 5.639550 6.168531 2.245206 4.609922 6.535487 6.768161 2.208373 1.077483 5.202501 5.643710 4.546284 6.584278 6.938619 7.327732 7.259450 5.226234 4.646457 4.838231 5.792623 6.672964 7.276966 7.646231 2.738549 0.000000 4.870235 5.980951 6.625261 5.126784 5.961433 2.684118 6.549146 4.019694 7.733025 7.604113 6.792713 8.990478 8.740533 4.642211 2.163252 9.972685 9.860391 2.737799 4.087950 1.082315 3.407710 5.753672 2.137265 3.874095 3.377452 7.704814 4.584435 6.305241 7.473234 9.314556 8.860636 10.947321 10.762454 2.222946 4.822191 0.000000 4.881466 4.575571 2.858014 2.797665 4.544409 2.650501 3.555908 2.482852 5.102492 4.786761 4.376496 6.481825 5.963509 3.757704 2.150218 7.398221 7.179036 3.977528 4.552456 3.398624 1.080345 3.529667 3.874017 2.147309 3.383868 3.776142 3.570909 3.418834 5.129264 6.981705 6.079775 8.444253 8.097451 4.641684 5.611896 4.300778 0.000000 2.874807 8.012512 7.627246 6.098306 7.545087 4.584094 7.869279 5.773998 9.440296 9.129932 8.547600 10.787991 10.214378 6.705681 3.398209 11.723958 11.464177 5.046521 6.400599 2.148151 3.876491 7.104414 1.082615 3.404190 2.154247 8.404391 5.456535 7.837917 9.242381 11.193442 10.168147 12.755517 12.324873 4.598021 7.213355 2.457892 4.956632 0.000000 2.875738 7.038351 4.763422 4.369584 6.522249 4.575487 5.659598 4.841499 7.459863 6.988467 6.798842 8.826252 8.001773 6.139539 3.397196 9.654172 9.290193 5.827458 6.722058 3.874823 2.147362 5.498809 3.403865 1.082798 2.153896 5.082392 4.682187 5.784747 7.480398 9.356198 7.902225 10.708310 10.115127 6.158736 7.780309 4.956871 2.474867 4.298711 0.000000 7.491031 5.930187 2.092329 2.767374 4.087243 5.665069 2.622733 5.106034 4.749135 3.612639 5.208299 5.836870 3.902186 5.747857 5.619182 6.026829 5.189016 6.561173 6.644218 6.773913 4.739327 3.030791 7.137678 5.251119 6.456394 1.092878 3.948885 4.592117 6.090234 6.754917 3.453976 7.043153 5.728554 7.252118 7.421707 7.577798 3.937149 8.137529 4.967425 0.000000 8.891402 5.627938 2.096647 3.969592 4.612147 6.343628 2.631666 5.433761 3.861400 2.917486 4.578277 4.681201 3.054546 5.855168 6.573856 4.774123 4.066552 7.200139 6.967689 7.873714 5.752752 3.674039 8.398183 6.454296 7.760273 1.093500 5.324471 4.132967 5.269288 5.570635 2.919099 5.706241 4.624125 8.054177 7.657874 8.621868 4.764457 9.447902 6.163071 1.798013 0.000000 7.469457 5.955381 2.020546 3.849251 5.253004 5.890937 3.244404 5.115133 4.756281 4.033445 4.943072 5.806469 4.594611 5.905247 5.781132 6.215951 5.690828 6.993591 7.043505 7.022929 4.690472 4.086089 7.330819 5.140756 6.495525 1.090758 5.163148 4.144565 5.595829 6.545948 4.495757 7.179704 6.353277 7.800294 7.911599 7.909959 3.724063 8.381547 4.664595 1.790229 1.787809 0.000000 6.836542 6.058361 4.556655 2.090974 2.724687 4.548623 3.946753 4.914362 6.130033 5.060045 6.335309 7.294050 5.412243 5.265457 4.547885 7.546802 6.705860 4.746217 5.214703 5.100145 4.590368 2.689965 5.612975 5.164561 5.633306 4.875178 1.091456 5.995804 7.420404 8.168575 4.898898 8.567598 7.210850 4.881575 5.764051 5.496924 4.581177 6.309745 5.578301 4.129133 5.522212 5.606052 0.000000 6.213841 5.006551 4.484138 2.094138 2.647462 2.943002 3.903199 3.601174 5.748185 5.024084 5.563720 6.990618 5.757594 3.959860 3.081666 7.538341 6.995793 3.019667 3.701958 3.592101 3.564649 2.638820 4.399078 4.384758 4.733288 5.271241 1.090129 5.223973 6.594965 7.693909 5.568764 8.564138 7.697418 3.115264 4.345188 3.852398 3.761802 5.115903 5.086401 4.824694 6.020285 5.898387 1.786441 0.000000 5.059891 6.141477 4.385858 2.022789 3.734996 3.807806 4.267101 4.388229 6.512033 5.618199 6.357826 7.831207 6.289573 5.139117 3.298861 8.330793 7.648836 4.371131 5.193314 3.745214 3.150128 3.228708 4.008093 3.469410 3.872800 4.793542 1.087753 5.763451 7.381771 8.603660 5.917973 9.400201 8.299888 4.471067 5.981291 4.377873 3.402059 4.763122 3.931050 4.144152 5.700416 5.216896 1.789131 1.788299 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:6.2811,-1.3745,-.5702;-2.0729,2.2129,-.8067;-1.1429,-1.7072,-.8936;.1904,-1.2238,1.2457;-1.5143,-.065,2.2008;1.2384,1.7402,-.007;-1.7764,-1.061,.174;.1412,1.4106,-.757;-3.5224,.278,-.9182;-3.1539,-.728,-.0114;-2.4957,1.1007,-1.6516;-4.883,.5353,-1.0999;-4.1166,-1.444,.6975;-.8146,2.212,-.3209;2.4422,1.0165,-.1595;-5.8515,-.1742,-.3904;-5.4687,-1.1614,.5154;.9527,2.7391,.8796;-.3668,3.0801,.7062;3.6444,1.5322,.3341;2.4253,-.2298,-.7933;-1.0539,-.7291,1.2834;4.8199,.7977,.2148;3.6018,-.9593,-.9252;4.7877,-.4421,-.4144;-1.3115,-3.138,-.8063;1.0314,-.8913,2.3725;-1.6312,.5114,-1.9475;-2.9366,1.5558,-2.5384;-5.1833,1.3086,-1.7989;-3.7963,-2.2137,1.3898;-6.9021,.0458,-.5441;-6.2164,-1.7162,1.0709;1.685,3.1111,1.5772;-.9405,3.8156,1.2455;3.6795,2.5065,.8042;1.4923,-.6333,-1.1591;5.7498,1.1977,.5986;3.5872,-1.9266,-1.4115;-.8636,-3.5191,.1149;-2.37,-3.407,-.8603;-.7831,-3.5362,-1.6735;.6357,-1.3398,3.2855;1.1049,.1899,2.491;2.0052,-1.3135,2.1346; 0.3848510 0.1037970 0.0938191 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= 1.00D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.29D-07 NBFU= 707 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= 720 720 720 720 720 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.55064345202 -1660.55064345 1 1.654593080841e+03 -9.280725091848e+03 3.273008129857e+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. PT1517.600S 2022-05-12T19:26:37.000 -101.55821 -19.18213 -19.17176 -19.16169 -19.10866 -14.40204 -14.39818 -14.32954 -10.33298 -10.25737 -10.24000 -10.23384 -10.22922 -10.22686 -10.21844 -10.21467 -10.21440 -10.19542 -10.19232 -10.19082 -10.19049 -10.18589 -10.18537 -10.18368 -10.18330 -10.18290 -10.17027 -9.47275 -7.23719 -7.22767 -7.22737 -1.13491 -1.09125 -1.08589 -1.05012 -1.02724 -0.90904 -0.90216 -0.87013 -0.85885 -0.82382 -0.79899 -0.78494 -0.76760 -0.76652 -0.73411 -0.72368 -0.70279 -0.68874 -0.64481 -0.63833 -0.62972 -0.61135 -0.59876 -0.57978 -0.56841 -0.55743 -0.55620 -0.53769 -0.51879 -0.51344 -0.50140 -0.49210 -0.48613 -0.48327 -0.47657 -0.46893 -0.45865 -0.45548 -0.45308 -0.44833 -0.44593 -0.43890 -0.43710 -0.43453 -0.43298 -0.41190 -0.41009 -0.40107 -0.39118 -0.38811 -0.38101 -0.37737 -0.36999 -0.36805 -0.36399 -0.35765 -0.35242 -0.33421 -0.32277 -0.31716 -0.31360 -0.30709 -0.29256 -0.27926 -0.27467 -0.27346 -0.26626 -0.26117 -0.25231 -0.21836 -0.04267 -0.03714 -0.02893 -0.02589 0.00259 0.00718 0.01040 0.01551 0.01687 0.01974 0.02349 0.02993 0.03284 0.03498 0.03856 0.03969 0.04373 0.04598 0.05163 0.05539 0.05605 0.06141 0.06164 0.06557 0.06941 0.07198 0.07491 0.07758 0.07995 0.08675 0.08979 0.09234 0.09461 0.09798 0.09923 0.10288 0.10765 0.11217 0.11395 0.11714 0.11806 0.11974 0.12389 0.12955 0.13102 0.13189 0.13679 0.13751 0.13974 0.14384 0.14579 0.14711 0.15059 0.15420 0.15822 0.15971 0.16087 0.16513 0.16987 0.17075 0.17419 0.17604 0.17761 0.18005 0.18317 0.18459 0.18713 0.19105 0.19289 0.19399 0.19748 0.20071 0.20234 0.20301 0.20842 0.20911 0.21204 0.21366 0.21542 0.21823 0.22045 0.22307 0.22414 0.22620 0.22818 0.22899 0.23186 0.23299 0.23805 0.24079 0.24255 0.24464 0.25064 0.25202 0.25315 0.25787 0.25877 0.26022 0.26153 0.26577 0.26819 0.27239 0.27552 0.27965 0.28077 0.28689 0.28916 0.29144 0.29217 0.29443 0.29966 0.30300 0.31088 0.31194 0.31248 0.31533 0.31916 0.32160 0.32542 0.32775 0.33356 0.33495 0.34142 0.34377 0.34427 0.34865 0.35139 0.35406 0.35871 0.36094 0.36373 0.36727 0.37134 0.37343 0.37954 0.38332 0.38790 0.39531 0.39753 0.40588 0.40828 0.41244 0.42094 0.42622 0.43198 0.43894 0.44231 0.44861 0.44990 0.45611 0.46290 0.46645 0.48022 0.48970 0.49243 0.49594 0.49991 0.50159 0.50986 0.51221 0.51494 0.51677 0.52771 0.53099 0.53700 0.54326 0.54815 0.55112 0.55593 0.55769 0.56446 0.57070 0.57428 0.57641 0.58143 0.58582 0.58785 0.59488 0.59876 0.60481 0.61493 0.61755 0.62509 0.62992 0.63520 0.63984 0.64729 0.65001 0.65366 0.66503 0.67006 0.67092 0.67786 0.68537 0.68720 0.69181 0.69394 0.69591 0.70468 0.70933 0.71383 0.71543 0.72077 0.72497 0.73008 0.73699 0.73973 0.74094 0.74594 0.74964 0.75877 0.76138 0.76442 0.77078 0.77317 0.77675 0.78301 0.78746 0.79941 0.80104 0.80905 0.81345 0.82301 0.82982 0.83312 0.83584 0.84439 0.84527 0.85424 0.85908 0.86266 0.86815 0.87398 0.87969 0.88435 0.89072 0.89372 0.90362 0.91401 0.91787 0.92127 0.92766 0.93726 0.94220 0.94637 0.95389 0.95683 0.96264 0.97641 0.98287 0.99087 1.00267 1.00818 1.01376 1.02175 1.02690 1.03031 1.03443 1.03977 1.05101 1.05350 1.05727 1.06356 1.06931 1.07465 1.08189 1.09105 1.09618 1.10246 1.11031 1.11344 1.11965 1.12200 1.13306 1.13832 1.14697 1.15056 1.16772 1.17016 1.18957 1.19842 1.20210 1.20900 1.22002 1.23148 1.23769 1.24696 1.25439 1.26309 1.27622 1.28685 1.30411 1.30557 1.31450 1.32956 1.33991 1.34303 1.35428 1.36297 1.37658 1.38639 1.39598 1.41183 1.42212 1.43012 1.44788 1.45531 1.47956 1.48479 1.48841 1.49554 1.49887 1.50982 1.51138 1.52118 1.52268 1.52863 1.53490 1.54903 1.55041 1.55529 1.56410 1.57321 1.58087 1.58471 1.59123 1.59482 1.60004 1.60995 1.61208 1.61518 1.62336 1.63423 1.63988 1.64165 1.65092 1.65857 1.66873 1.66899 1.67653 1.69477 1.70028 1.71078 1.71867 1.72604 1.73150 1.73738 1.74779 1.75395 1.75837 1.76910 1.77747 1.78450 1.78878 1.79523 1.80031 1.80277 1.81565 1.82814 1.83362 1.83933 1.84790 1.85607 1.85982 1.88174 1.88591 1.89184 1.90367 1.91026 1.91249 1.92343 1.92792 1.93286 1.93639 1.93694 1.94630 1.95473 1.96146 1.97199 1.97705 1.98815 1.99000 1.99534 1.99923 2.01319 2.01815 2.03616 2.04476 2.05112 2.06248 2.06543 2.07063 2.08509 2.08986 2.09483 2.10945 2.11719 2.13118 2.14112 2.14221 2.16824 2.17998 2.19638 2.21131 2.21319 2.22715 2.24938 2.25113 2.25927 2.27494 2.27794 2.29165 2.29490 2.30511 2.32245 2.34271 2.38497 2.38889 2.39594 2.40000 2.42300 2.43179 2.44353 2.44701 2.46123 2.46720 2.48113 2.50087 2.51638 2.53361 2.53921 2.54424 2.54736 2.55022 2.55547 2.56291 2.56523 2.57401 2.60621 2.61431 2.62543 2.63657 2.64681 2.66519 2.66751 2.68104 2.68246 2.69305 2.70030 2.70483 2.71340 2.72070 2.72332 2.73733 2.74345 2.74902 2.75151 2.76335 2.76689 2.77579 2.79085 2.79164 2.80227 2.80623 2.81046 2.82122 2.82457 2.83420 2.83913 2.84698 2.86117 2.86706 2.87290 2.87811 2.89161 2.89655 2.89764 2.90967 2.91989 2.92486 2.93246 2.94162 2.94882 2.95743 2.97499 2.98078 2.98341 3.01281 3.02358 3.05816 3.06323 3.07267 3.07592 3.09673 3.09964 3.10787 3.13936 3.14569 3.16062 3.17377 3.18232 3.19771 3.20433 3.22546 3.22860 3.24417 3.26126 3.26375 3.32075 3.33598 3.36642 3.37096 3.37478 3.38579 3.40775 3.41556 3.43692 3.45300 3.49373 3.51647 3.52866 3.54236 3.57182 3.59015 3.59576 3.62396 3.64957 3.71383 3.75283 3.77217 3.79946 3.81035 3.81945 3.83547 3.87318 3.90454 3.91666 3.95218 3.96014 3.97905 4.00055 4.03471 4.04306 4.06634 4.08556 4.10149 4.10913 4.13519 4.14879 4.17563 4.18353 4.19141 4.19513 4.24299 4.31062 4.34195 4.58955 4.69126 4.84591 4.85139 4.96393 5.11544 5.15253 5.16173 5.17304 5.17824 5.27354 5.34347 5.42854 5.47040 5.47260 5.61581 5.85222 5.87603 5.91759 9.77807 23.58628 23.63759 23.80845 23.87784 23.89860 23.92718 23.93556 23.95598 23.96354 23.97119 23.97813 23.98539 24.03973 24.07066 24.08811 24.10011 24.17577 24.18456 24.19108 25.83745 26.12173 26.61245 35.55368 35.57853 35.63456 49.94540 49.95343 49.98113 50.06197 215.76992 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 0.364242 -0.066475 0.020632 -0.020264 -0.301829 -0.120444 0.233803 0.138261 0.375955 -0.501721 -0.717308 0.153699 0.260373 -0.229065 0.041015 -0.344358 -0.254086 0.031309 -0.337527 -0.153192 -0.382104 -0.302310 -0.608004 -0.879642 0.808204 -0.278803 -0.177633 0.214260 0.199854 0.158008 0.166429 0.165449 0.165940 0.177461 0.165281 0.165081 0.200443 0.181506 0.180508 0.181007 0.182919 0.191512 0.183841 0.179349 0.188423 -0.00000 -1.4092 -2.0484 0.3058 2.5050 -152.8463 -147.7586 -164.3349 17.8736 17.4529 3.0374 2.1337 7.2213 -9.3550 17.8736 17.4529 3.0374 -223.7197 -39.4388 -6.8572 3.1891 28.6639 15.9011 9.8352 -8.7631 22.8821 36.8528 -11099.5823 -2404.8698 -1230.5382 327.4172 218.9957 73.9437 107.0910 93.3376 -30.6197 -2269.9279 -2145.1678 -567.1326 -67.6368 6.7304 -26.3035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 APULGAR 2022-05-12T00:00:00.000 0 Wavefunction pyraclostrobin CONF58 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5506435 RMSD=2.389e-09 Dipole=0.40617,0.7365591,-0.5136462 Quadrupole=2.093474,-3.7618523,1.6683783,0.5938339,-16.7646817,-9.8918247 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.1975946785 -0.9267605969 -1.4694822264 0 2.4873936141 -1.5621295897 1.1539253187 0 1.0468674586 0.7203188539 -1.838590287 0 -0.5600060971 1.6568545509 -0.0696239202 0 1.0959664031 1.9763119565 1.4524076012 0 -0.9459022033 -1.417095252 1.2921628637 0 1.567401994 1.215101859 -0.6373617401 0 0.2086263257 -1.4999272295 0.5606574813 0 3.6481305181 -0.0573779103 -0.3445019516 0 2.9888991929 1.1726553425 -0.4950963518 0 2.8917479242 -1.3550546496 -0.2328893814 0 5.0419884049 -0.0515253403 -0.2564685887 0 3.7022625475 2.3687108336 -0.5443556207 0 1.1758954977 -1.4916772187 1.4609151979 0 -2.1936360554 -1.3260409817 0.635733344 0 5.7617910903 1.1420772236 -0.3003903213 0 5.0914242344 2.355850017 -0.4377739184 0 -0.6830350222 -1.3613107623 2.6313369264 0 0.6809465417 -1.4132466974 2.7868101411 0 -3.3794642143 -1.5738815556 1.3337940426 0 -2.240739183 -0.9696385778 -0.7156532903 0 0.715279149 1.6409139441 0.340109233 0 -4.6069567036 -1.4453680732 0.6916638519 0 -3.4662442912 -0.8537880178 -1.3623809859 0 -4.6389539939 -1.0864411173 -0.6515048793 0 0.9952565432 1.7535510431 -2.8449875181 0 -1.5306674255 2.0682768153 0.9183455368 0 2.0186457501 -1.3794518415 -0.8803818362 0 3.5407192889 -2.195401327 -0.4788480325 0 5.5656621976 -0.9946706779 -0.141842823 0 3.1607604257 3.3001501286 -0.6609829413 0 6.8433420438 1.1228558658 -0.2254208286 0 5.6447423512 3.2874707803 -0.4717443515 0 -1.4668902699 -1.2622355494 3.3641983632 0 1.2485135345 -1.3729492821 3.7018032634 0 -3.3596021951 -1.8758587846 2.3729385302 0 -1.3239038552 -0.7626686626 -1.2483082877 0 -5.5243760908 -1.6363902732 1.2337969776 0 -3.5022739553 -0.5727074852 -2.4074389869 0 0.3437534548 2.5690235145 -2.5210574293 0 1.998516956 2.1269828343 -3.068057145 0 0.5766911005 1.2660078653 -3.7263833964 0 -1.3680799856 3.1108981978 1.1972402065 0 -1.4714520766 1.433282466 1.8024589039 0 -2.4970228377 1.9525517093 0.4325762683 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:-6.1976,-.9268,-1.4695;2.4874,-1.5621,1.1539;1.0469,.7203,-1.8386;-.56,1.6569,-.0696;1.096,1.9763,1.4524;-.9459,-1.4171,1.2922;1.5674,1.2151,-.6374;.2086,-1.4999,.5607;3.6481,-.0574,-.3445;2.9889,1.1727,-.4951;2.8917,-1.3551,-.2329;5.042,-.0515,-.2565;3.7023,2.3687,-.5444;1.1759,-1.4917,1.4609;-2.1936,-1.326,.6357;5.7618,1.1421,-.3004;5.0914,2.3559,-.4378;-.683,-1.3613,2.6313;.6809,-1.4132,2.7868;-3.3795,-1.5739,1.3338;-2.2407,-.9696,-.7157;.7153,1.6409,.3401;-4.607,-1.4454,.6917;-3.4662,-.8538,-1.3624;-4.639,-1.0864,-.6515;.9953,1.7536,-2.845;-1.5307,2.0683,.9183;2.0186,-1.3795,-.8804;3.5407,-2.1954,-.4788;5.5657,-.9947,-.1418;3.1608,3.3001,-.661;6.8433,1.1229,-.2254;5.6447,3.2875,-.4717;-1.4669,-1.2622,3.3642;1.2485,-1.3729,3.7018;-3.3596,-1.8759,2.3729;-1.3239,-.7627,-1.2483;-5.5244,-1.6364,1.2338;-3.5023,-.5727,-2.4074;.3438,2.569,-2.5211;1.9985,2.127,-3.0681;.5767,1.266,-3.7264;-1.3681,3.1109,1.1972;-1.4715,1.4333,1.8025;-2.497,1.9526,.4326; 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 CONF58 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 2692.6260258304 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 -0.0554400655 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.094778 0.000000 7.438504 4.029868 0.000000 6.357443 4.598432 2.566785 0.000000 8.376234 3.813886 3.522868 2.271757 0.000000 5.953771 3.439137 4.282673 3.384161 3.963599 0.000000 8.097850 3.430468 1.399542 2.245737 2.273506 4.119251 0.000000 6.744602 2.355550 3.374690 3.309580 3.696868 1.369269 3.263879 0.000000 9.947850 2.420098 3.098981 4.552204 3.725362 5.062869 2.456502 3.838027 0.000000 9.473576 3.232620 2.404386 3.606966 2.832284 5.038230 1.429229 3.998404 1.403655 0.000000 9.183068 1.459328 3.207652 4.583978 4.142832 4.130035 2.919451 2.801758 1.506166 2.543130 0.000000 11.338680 3.285893 4.365758 5.859677 4.754311 6.333867 3.717819 5.111453 1.396647 2.402236 2.514613 0.000000 10.474883 4.451019 3.382804 4.347303 3.306633 6.269814 2.428393 5.328500 2.434908 1.393507 3.823660 2.781238 0.000000 7.954541 1.348790 3.974457 3.907577 3.468921 2.129804 3.447129 1.321417 3.380635 3.769832 2.414910 4.468794 5.030531 0.000000 4.541260 4.715538 4.561878 3.473319 4.732227 1.412809 4.714190 2.409717 6.057772 5.863525 5.159116 7.400992 7.057296 3.473054 0.000000 12.193186 4.488814 4.977393 6.346918 5.053530 7.353825 4.208537 6.209608 2.430679 2.779888 3.804914 1.394537 2.409524 5.573984 8.381930 0.000000 11.801775 4.966392 4.582105 5.706382 4.436273 7.326466 3.709430 6.301238 2.813444 2.413265 4.318723 2.414699 1.393304 5.808602 8.232912 1.393381 0.000000 6.885922 3.503526 5.225514 4.052116 3.961622 1.365869 4.731465 2.258758 5.414319 5.447813 4.580710 6.544528 6.574870 2.200569 2.503117 7.509844 7.522041 0.000000 8.103519 2.439617 5.106890 4.373180 3.666331 2.209213 4.406696 2.277357 4.521911 4.773305 3.742942 5.489491 5.876072 1.417435 3.591373 6.471126 6.637495 1.373796 0.000000 4.027280 5.869626 5.909297 4.511827 5.713792 2.438963 6.011270 3.671186 7.382652 7.172472 6.467649 8.704445 8.319996 4.557874 1.398178 9.675202 9.504588 2.999922 4.315553 0.000000 4.028250 5.118751 3.863328 3.184444 4.951032 2.430668 4.391032 2.812395 5.970658 5.655722 5.169529 7.354720 6.818591 4.084528 1.398387 8.286874 8.055850 3.712438 4.582607 2.421165 0.000000 7.593115 3.749957 2.388342 1.339585 1.222547 3.607956 1.364873 3.189079 3.457529 2.467019 3.747155 4.684087 3.199068 3.358795 4.165574 5.111395 4.501875 4.027203 3.913492 5.299929 4.082605 0.000000 2.733063 7.110353 6.561868 5.155691 6.694024 3.710083 6.853256 4.817674 8.434846 8.121544 7.556026 9.795095 9.225945 5.833976 2.416916 10.732659 10.477761 4.377963 5.687934 1.391253 2.793894 6.162380 0.000000 2.734423 6.502257 4.803412 4.052255 6.061870 3.703518 5.490314 4.197648 7.230814 6.821109 6.476966 8.617232 7.901972 5.470591 2.415578 9.500944 9.186423 4.894243 5.893044 2.792029 1.390518 5.158212 2.422869 0.000000 1.767469 7.366864 6.082937 4.949957 6.833463 4.186384 6.619377 5.013915 8.356374 7.956892 7.547110 9.744114 9.029144 6.199920 2.773801 10.642607 10.323532 5.147999 6.342724 2.401109 2.401914 6.090121 1.390667 1.390942 0.000000 7.798281 5.404768 1.443284 3.182897 4.304343 5.562114 2.343265 4.775178 4.070581 3.135927 4.481425 5.131741 3.605442 5.394899 5.636341 5.437713 4.789158 6.519905 6.468736 6.904506 4.735134 3.199362 7.357022 5.375996 6.679914 0.000000 6.037564 5.420347 4.007664 1.444831 2.681955 3.553802 3.570177 3.985620 5.738740 4.819382 5.709842 7.005252 5.441811 4.504790 3.469984 7.451383 6.765638 3.926180 4.528068 4.105602 3.521801 2.358235 4.675536 4.181702 4.698736 4.543349 0.000000 8.249762 2.095591 2.504307 4.065210 4.189796 3.675583 2.644691 2.316739 2.165703 2.757370 1.087267 3.360544 4.122645 2.490882 4.477139 4.550345 4.856990 4.430754 3.903701 5.837805 4.282224 3.508700 6.809866 5.531064 6.667974 3.837018 5.264967 0.000000 9.870439 2.043643 4.070580 5.641213 5.206703 4.885899 3.943430 3.559087 2.144931 3.413001 1.089882 2.626683 4.567440 3.138519 5.906006 4.012950 4.808353 5.311220 4.410736 7.180592 5.914713 4.834368 8.265426 7.188748 8.256310 5.260439 6.771268 1.773051 0.000000 11.838135 3.387737 5.122465 6.675299 5.598799 6.680964 4.595075 5.426474 2.143949 3.385528 2.699627 1.084849 3.866085 4.699564 7.805200 2.151580 3.396832 6.846252 5.710750 9.084507 7.827502 5.541191 10.216655 9.115092 10.217748 5.978990 7.801509 3.643463 2.378176 0.000000 10.300449 5.233458 3.537065 4.110259 3.237644 6.552241 2.624267 5.766129 3.407445 2.140862 4.682581 3.864761 1.083700 5.603905 7.193933 3.398921 2.160784 6.880650 6.344514 8.397015 6.885513 3.120197 9.202555 7.852665 8.948621 3.442565 5.101106 4.821954 5.511681 4.949600 0.000000 13.259512 5.299625 6.030213 7.424217 6.047795 8.332271 5.292802 7.177490 3.408300 3.864186 4.664246 2.150584 3.394150 6.465250 9.402428 1.084317 2.152808 8.424874 7.313034 10.686876 9.334848 6.175869 11.770563 10.558758 11.700669 6.438945 8.504473 5.474323 4.688536 2.474544 4.300201 0.000000 12.609368 6.010847 5.440495 6.428026 5.110074 8.287394 4.576772 7.316857 3.897520 3.395069 5.402691 3.399787 2.150028 6.822464 9.162487 2.155406 1.084081 8.442811 7.573255 10.408123 8.964557 5.260215 11.351239 10.047554 11.176665 5.440856 7.409810 5.924165 5.872721 4.295559 2.491212 2.486539 0.000000 6.771748 4.540000 6.108888 4.597245 4.550974 2.142135 5.599698 3.274705 6.431919 6.377845 5.652025 7.545896 7.428372 3.264881 2.824314 8.453624 8.399823 1.077651 2.229212 2.806707 4.162889 4.726019 4.127468 5.148281 5.120426 7.328787 4.132623 5.493556 6.380906 7.862615 7.644122 9.361303 9.273058 0.000000 9.076663 2.839418 5.926077 5.164699 4.037400 3.259413 5.062416 3.311236 4.884821 5.207976 4.264076 5.639550 6.168531 2.245206 4.609922 6.535487 6.768161 2.208373 1.077483 5.202501 5.643710 4.546284 6.584278 6.938619 7.327732 7.259450 5.226234 4.646457 4.838231 5.792623 6.672964 7.276966 7.646231 2.738549 0.000000 4.870235 5.980951 6.625261 5.126784 5.961433 2.684118 6.549146 4.019694 7.733025 7.604113 6.792713 8.990478 8.740533 4.642211 2.163252 9.972685 9.860391 2.737799 4.087950 1.082315 3.407710 5.753672 2.137265 3.874095 3.377452 7.704814 4.584435 6.305241 7.473234 9.314556 8.860636 10.947321 10.762454 2.222946 4.822191 0.000000 4.881466 4.575571 2.858014 2.797665 4.544409 2.650501 3.555908 2.482852 5.102492 4.786761 4.376496 6.481825 5.963509 3.757704 2.150218 7.398221 7.179036 3.977528 4.552456 3.398624 1.080345 3.529667 3.874017 2.147309 3.383868 3.776142 3.570909 3.418834 5.129264 6.981705 6.079775 8.444253 8.097451 4.641684 5.611896 4.300778 0.000000 2.874807 8.012512 7.627246 6.098306 7.545087 4.584094 7.869279 5.773998 9.440296 9.129932 8.547600 10.787991 10.214378 6.705681 3.398209 11.723958 11.464177 5.046521 6.400599 2.148151 3.876491 7.104414 1.082615 3.404190 2.154247 8.404391 5.456535 7.837917 9.242381 11.193442 10.168147 12.755517 12.324873 4.598021 7.213355 2.457892 4.956632 0.000000 2.875738 7.038351 4.763422 4.369584 6.522249 4.575487 5.659598 4.841499 7.459863 6.988467 6.798842 8.826252 8.001773 6.139539 3.397196 9.654172 9.290193 5.827458 6.722058 3.874823 2.147362 5.498809 3.403865 1.082798 2.153896 5.082392 4.682187 5.784747 7.480398 9.356198 7.902225 10.708310 10.115127 6.158736 7.780309 4.956871 2.474867 4.298711 0.000000 7.491031 5.930187 2.092329 2.767374 4.087243 5.665069 2.622733 5.106034 4.749135 3.612639 5.208299 5.836870 3.902186 5.747857 5.619182 6.026829 5.189016 6.561173 6.644218 6.773913 4.739327 3.030791 7.137678 5.251119 6.456394 1.092878 3.948885 4.592117 6.090234 6.754917 3.453976 7.043153 5.728554 7.252118 7.421707 7.577798 3.937149 8.137529 4.967425 0.000000 8.891402 5.627938 2.096647 3.969592 4.612147 6.343628 2.631666 5.433761 3.861400 2.917486 4.578277 4.681201 3.054546 5.855168 6.573856 4.774123 4.066552 7.200139 6.967689 7.873714 5.752752 3.674039 8.398183 6.454296 7.760273 1.093500 5.324471 4.132967 5.269288 5.570635 2.919099 5.706241 4.624125 8.054177 7.657874 8.621868 4.764457 9.447902 6.163071 1.798013 0.000000 7.469457 5.955381 2.020546 3.849251 5.253004 5.890937 3.244404 5.115133 4.756281 4.033445 4.943072 5.806469 4.594611 5.905247 5.781132 6.215951 5.690828 6.993591 7.043505 7.022929 4.690472 4.086089 7.330819 5.140756 6.495525 1.090758 5.163148 4.144565 5.595829 6.545948 4.495757 7.179704 6.353277 7.800294 7.911599 7.909959 3.724063 8.381547 4.664595 1.790229 1.787809 0.000000 6.836542 6.058361 4.556655 2.090974 2.724687 4.548623 3.946753 4.914362 6.130033 5.060045 6.335309 7.294050 5.412243 5.265457 4.547885 7.546802 6.705860 4.746217 5.214703 5.100145 4.590368 2.689965 5.612975 5.164561 5.633306 4.875178 1.091456 5.995804 7.420404 8.168575 4.898898 8.567598 7.210850 4.881575 5.764051 5.496924 4.581177 6.309745 5.578301 4.129133 5.522212 5.606052 0.000000 6.213841 5.006551 4.484138 2.094138 2.647462 2.943002 3.903199 3.601174 5.748185 5.024084 5.563720 6.990618 5.757594 3.959860 3.081666 7.538341 6.995793 3.019667 3.701958 3.592101 3.564649 2.638820 4.399078 4.384758 4.733288 5.271241 1.090129 5.223973 6.594965 7.693909 5.568764 8.564138 7.697418 3.115264 4.345188 3.852398 3.761802 5.115903 5.086401 4.824694 6.020285 5.898387 1.786441 0.000000 5.059891 6.141477 4.385858 2.022789 3.734996 3.807806 4.267101 4.388229 6.512033 5.618199 6.357826 7.831207 6.289573 5.139117 3.298861 8.330793 7.648836 4.371131 5.193314 3.745214 3.150128 3.228708 4.008093 3.469410 3.872800 4.793542 1.087753 5.763451 7.381771 8.603660 5.917973 9.400201 8.299888 4.471067 5.981291 4.377873 3.402059 4.763122 3.931050 4.144152 5.700416 5.216896 1.789131 1.788299 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:6.2811,-1.3745,-.5702;-2.0729,2.2129,-.8067;-1.1429,-1.7072,-.8936;.1904,-1.2238,1.2457;-1.5143,-.065,2.2008;1.2384,1.7402,-.007;-1.7764,-1.061,.174;.1412,1.4106,-.757;-3.5224,.278,-.9182;-3.1539,-.728,-.0114;-2.4957,1.1007,-1.6516;-4.883,.5353,-1.0999;-4.1166,-1.444,.6975;-.8146,2.212,-.3209;2.4422,1.0165,-.1595;-5.8515,-.1742,-.3904;-5.4687,-1.1614,.5154;.9527,2.7391,.8796;-.3668,3.0801,.7062;3.6444,1.5322,.3341;2.4253,-.2298,-.7933;-1.0539,-.7291,1.2834;4.8199,.7977,.2148;3.6018,-.9593,-.9252;4.7877,-.4421,-.4144;-1.3115,-3.138,-.8063;1.0314,-.8913,2.3725;-1.6312,.5114,-1.9475;-2.9366,1.5558,-2.5384;-5.1833,1.3086,-1.7989;-3.7963,-2.2137,1.3898;-6.9021,.0458,-.5441;-6.2164,-1.7162,1.0709;1.685,3.1111,1.5772;-.9405,3.8156,1.2455;3.6795,2.5065,.8042;1.4923,-.6333,-1.1591;5.7498,1.1977,.5986;3.5872,-1.9266,-1.4115;-.8636,-3.5191,.1149;-2.37,-3.407,-.8603;-.7831,-3.5362,-1.6735;.6357,-1.3398,3.2855;1.1049,.1899,2.491;2.0052,-1.3135,2.1346; 0.3848510 0.1037970 0.0938191 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= 1.00D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.29D-07 NBFU= 707 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= 720 720 720 720 720 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.55064345202 -1660.55064345 1 1.654593080841e+03 -9.280725091848e+03 3.273008129857e+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 4.2144 294.20 0.3544 0.000 101 102 0.69741 -1660.39576879 2 Singlet-A 4.3697 283.74 0.1330 0.000 101 103 0.64117 101 104 0.26472 3 Singlet-A 4.4935 275.92 0.1459 0.000 97 102 0.12762 101 103 -0.27719 101 104 0.61534 4 Singlet-A 4.7177 262.81 0.0079 0.000 101 105 0.68565 5 Singlet-A 4.9319 251.39 0.0789 0.000 95 102 -0.11559 95 103 -0.10829 99 102 -0.15120 99 103 -0.14821 100 102 0.51271 100 103 0.34051 6 Singlet-A 5.1202 242.15 0.0056 0.000 96 102 -0.14443 96 103 -0.14974 98 102 0.24653 98 103 0.25390 98 105 -0.10807 99 102 -0.15347 99 105 -0.16606 100 103 -0.14575 100 104 0.13161 100 105 0.43225 7 Singlet-A 5.2282 237.14 0.0164 0.000 99 102 -0.24657 100 102 -0.43764 100 103 0.46694 8 Singlet-A 5.3349 232.40 0.0025 0.000 101 106 0.61852 101 107 -0.28920 101 108 0.11575 9 Singlet-A 5.3725 230.78 0.0013 0.000 98 102 0.14029 99 102 0.57084 99 103 0.10271 100 103 0.30518 100 105 0.11871 10 Singlet-A 5.4307 228.30 0.0499 0.000 97 102 -0.21622 97 103 0.11206 99 102 -0.13589 99 103 0.35860 99 104 0.21952 100 102 0.10216 100 104 0.41782 PT59156.500S 2022-05-12T20:29:36.000 -101.55821 -19.18213 -19.17176 -19.16169 -19.10866 -14.40204 -14.39818 -14.32954 -10.33298 -10.25737 -10.24000 -10.23384 -10.22922 -10.22686 -10.21844 -10.21467 -10.21440 -10.19542 -10.19232 -10.19082 -10.19049 -10.18589 -10.18537 -10.18368 -10.18330 -10.18290 -10.17027 -9.47275 -7.23719 -7.22767 -7.22737 -1.13491 -1.09125 -1.08589 -1.05012 -1.02724 -0.90904 -0.90216 -0.87013 -0.85885 -0.82382 -0.79899 -0.78494 -0.76760 -0.76652 -0.73411 -0.72368 -0.70279 -0.68874 -0.64481 -0.63833 -0.62972 -0.61135 -0.59876 -0.57978 -0.56841 -0.55743 -0.55620 -0.53769 -0.51879 -0.51344 -0.50140 -0.49210 -0.48613 -0.48327 -0.47657 -0.46893 -0.45865 -0.45548 -0.45308 -0.44833 -0.44593 -0.43890 -0.43710 -0.43453 -0.43298 -0.41190 -0.41009 -0.40107 -0.39118 -0.38811 -0.38101 -0.37737 -0.36999 -0.36805 -0.36399 -0.35765 -0.35242 -0.33421 -0.32277 -0.31716 -0.31360 -0.30709 -0.29256 -0.27926 -0.27467 -0.27346 -0.26626 -0.26117 -0.25231 -0.21836 -0.04267 -0.03714 -0.02893 -0.02589 0.00259 0.00718 0.01040 0.01551 0.01687 0.01974 0.02349 0.02993 0.03284 0.03498 0.03856 0.03969 0.04373 0.04598 0.05163 0.05539 0.05605 0.06141 0.06164 0.06557 0.06941 0.07198 0.07491 0.07758 0.07995 0.08675 0.08979 0.09234 0.09461 0.09798 0.09923 0.10288 0.10765 0.11217 0.11395 0.11714 0.11806 0.11974 0.12389 0.12955 0.13102 0.13189 0.13679 0.13751 0.13974 0.14384 0.14579 0.14711 0.15059 0.15420 0.15822 0.15971 0.16087 0.16513 0.16987 0.17075 0.17419 0.17604 0.17761 0.18005 0.18317 0.18459 0.18713 0.19105 0.19289 0.19399 0.19748 0.20071 0.20234 0.20301 0.20842 0.20911 0.21204 0.21366 0.21542 0.21823 0.22045 0.22307 0.22414 0.22620 0.22818 0.22899 0.23186 0.23299 0.23805 0.24079 0.24255 0.24464 0.25064 0.25202 0.25315 0.25787 0.25877 0.26022 0.26153 0.26577 0.26819 0.27239 0.27552 0.27965 0.28077 0.28689 0.28916 0.29144 0.29217 0.29443 0.29966 0.30300 0.31088 0.31194 0.31248 0.31533 0.31916 0.32160 0.32542 0.32775 0.33356 0.33495 0.34142 0.34377 0.34427 0.34865 0.35139 0.35406 0.35871 0.36094 0.36373 0.36727 0.37134 0.37343 0.37954 0.38332 0.38790 0.39531 0.39753 0.40588 0.40828 0.41244 0.42094 0.42622 0.43198 0.43894 0.44231 0.44861 0.44990 0.45611 0.46290 0.46645 0.48022 0.48970 0.49243 0.49594 0.49991 0.50159 0.50986 0.51221 0.51494 0.51677 0.52771 0.53099 0.53700 0.54326 0.54815 0.55112 0.55593 0.55769 0.56446 0.57070 0.57428 0.57641 0.58143 0.58582 0.58785 0.59488 0.59876 0.60481 0.61493 0.61755 0.62509 0.62992 0.63520 0.63984 0.64729 0.65001 0.65366 0.66503 0.67006 0.67092 0.67786 0.68537 0.68720 0.69181 0.69394 0.69591 0.70468 0.70933 0.71383 0.71543 0.72077 0.72497 0.73008 0.73699 0.73973 0.74094 0.74594 0.74964 0.75877 0.76138 0.76442 0.77078 0.77317 0.77675 0.78301 0.78746 0.79941 0.80104 0.80905 0.81345 0.82301 0.82982 0.83312 0.83584 0.84439 0.84527 0.85424 0.85908 0.86266 0.86815 0.87398 0.87969 0.88435 0.89072 0.89372 0.90362 0.91401 0.91787 0.92127 0.92766 0.93726 0.94220 0.94637 0.95389 0.95683 0.96264 0.97641 0.98287 0.99087 1.00267 1.00818 1.01376 1.02175 1.02690 1.03031 1.03443 1.03977 1.05101 1.05350 1.05727 1.06356 1.06931 1.07465 1.08189 1.09105 1.09618 1.10246 1.11031 1.11344 1.11965 1.12200 1.13306 1.13832 1.14697 1.15056 1.16772 1.17016 1.18957 1.19842 1.20210 1.20900 1.22002 1.23148 1.23769 1.24696 1.25439 1.26309 1.27622 1.28685 1.30411 1.30557 1.31450 1.32956 1.33991 1.34303 1.35428 1.36297 1.37658 1.38639 1.39598 1.41183 1.42212 1.43012 1.44788 1.45531 1.47956 1.48479 1.48841 1.49554 1.49887 1.50982 1.51138 1.52118 1.52268 1.52863 1.53490 1.54903 1.55041 1.55529 1.56410 1.57321 1.58087 1.58471 1.59123 1.59482 1.60004 1.60995 1.61208 1.61518 1.62336 1.63423 1.63988 1.64165 1.65092 1.65857 1.66873 1.66899 1.67653 1.69477 1.70028 1.71078 1.71867 1.72604 1.73150 1.73738 1.74779 1.75395 1.75837 1.76910 1.77747 1.78450 1.78878 1.79523 1.80031 1.80277 1.81565 1.82814 1.83362 1.83933 1.84790 1.85607 1.85982 1.88174 1.88591 1.89184 1.90367 1.91026 1.91249 1.92343 1.92792 1.93286 1.93639 1.93694 1.94630 1.95473 1.96146 1.97199 1.97705 1.98815 1.99000 1.99534 1.99923 2.01319 2.01815 2.03616 2.04476 2.05112 2.06248 2.06543 2.07063 2.08509 2.08986 2.09483 2.10945 2.11719 2.13118 2.14112 2.14221 2.16824 2.17998 2.19638 2.21131 2.21319 2.22715 2.24938 2.25113 2.25927 2.27494 2.27794 2.29165 2.29490 2.30511 2.32245 2.34271 2.38497 2.38889 2.39594 2.40000 2.42300 2.43179 2.44353 2.44701 2.46123 2.46720 2.48113 2.50087 2.51638 2.53361 2.53921 2.54424 2.54736 2.55022 2.55547 2.56291 2.56523 2.57401 2.60621 2.61431 2.62543 2.63657 2.64681 2.66519 2.66751 2.68104 2.68246 2.69305 2.70030 2.70483 2.71340 2.72070 2.72332 2.73733 2.74345 2.74902 2.75151 2.76335 2.76689 2.77579 2.79085 2.79164 2.80227 2.80623 2.81046 2.82122 2.82457 2.83420 2.83913 2.84698 2.86117 2.86706 2.87290 2.87811 2.89161 2.89655 2.89764 2.90967 2.91989 2.92486 2.93246 2.94162 2.94882 2.95743 2.97499 2.98078 2.98341 3.01281 3.02358 3.05816 3.06323 3.07267 3.07592 3.09673 3.09964 3.10787 3.13936 3.14569 3.16062 3.17377 3.18232 3.19771 3.20433 3.22546 3.22860 3.24417 3.26126 3.26375 3.32075 3.33598 3.36642 3.37096 3.37478 3.38579 3.40775 3.41556 3.43692 3.45300 3.49373 3.51647 3.52866 3.54236 3.57182 3.59015 3.59576 3.62396 3.64957 3.71383 3.75283 3.77217 3.79946 3.81035 3.81945 3.83547 3.87318 3.90454 3.91666 3.95218 3.96014 3.97905 4.00055 4.03471 4.04306 4.06634 4.08556 4.10149 4.10913 4.13519 4.14879 4.17563 4.18353 4.19141 4.19513 4.24299 4.31062 4.34195 4.58955 4.69126 4.84591 4.85139 4.96393 5.11544 5.15253 5.16173 5.17304 5.17824 5.27354 5.34347 5.42854 5.47040 5.47260 5.61581 5.85222 5.87603 5.91759 9.77807 23.58628 23.63759 23.80845 23.87784 23.89860 23.92718 23.93556 23.95598 23.96354 23.97119 23.97813 23.98539 24.03973 24.07066 24.08811 24.10011 24.17577 24.18456 24.19108 25.83745 26.12173 26.61245 35.55368 35.57853 35.63456 49.94540 49.95343 49.98113 50.06197 215.76992 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 0.364242 -0.066475 0.020632 -0.020264 -0.301829 -0.120444 0.233803 0.138261 0.375955 -0.501721 -0.717308 0.153699 0.260373 -0.229065 0.041015 -0.344358 -0.254086 0.031309 -0.337527 -0.153192 -0.382104 -0.302310 -0.608004 -0.879642 0.808204 -0.278803 -0.177633 0.214260 0.199854 0.158008 0.166429 0.165449 0.165940 0.177461 0.165281 0.165081 0.200443 0.181506 0.180508 0.181007 0.182919 0.191512 0.183841 0.179349 0.188423 -0.00000 -1.4092 -2.0484 0.3058 2.5050 -152.8463 -147.7586 -164.3349 17.8736 17.4529 3.0374 2.1337 7.2213 -9.3550 17.8736 17.4529 3.0374 -223.7197 -39.4388 -6.8572 3.1891 28.6639 15.9011 9.8352 -8.7631 22.8821 36.8528 -11099.5823 -2404.8698 -1230.5382 327.4172 218.9957 73.9437 107.0910 93.3376 -30.6197 -2269.9279 -2145.1678 -567.1326 -67.6368 6.7304 -26.3035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 APULGAR 2022-05-12T00:00:00.000 0 Electronic spectrum pyraclostrobin CONF58 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5506435 RMSD=4.064e-09 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.1975946785 -0.9267605969 -1.4694822264 0 2.4873936141 -1.5621295897 1.1539253187 0 1.0468674586 0.7203188539 -1.838590287 0 -0.5600060971 1.6568545509 -0.0696239202 0 1.0959664031 1.9763119565 1.4524076012 0 -0.9459022033 -1.417095252 1.2921628637 0 1.567401994 1.215101859 -0.6373617401 0 0.2086263257 -1.4999272295 0.5606574813 0 3.6481305181 -0.0573779103 -0.3445019516 0 2.9888991929 1.1726553425 -0.4950963518 0 2.8917479242 -1.3550546496 -0.2328893814 0 5.0419884049 -0.0515253403 -0.2564685887 0 3.7022625475 2.3687108336 -0.5443556207 0 1.1758954977 -1.4916772187 1.4609151979 0 -2.1936360554 -1.3260409817 0.635733344 0 5.7617910903 1.1420772236 -0.3003903213 0 5.0914242344 2.355850017 -0.4377739184 0 -0.6830350222 -1.3613107623 2.6313369264 0 0.6809465417 -1.4132466974 2.7868101411 0 -3.3794642143 -1.5738815556 1.3337940426 0 -2.240739183 -0.9696385778 -0.7156532903 0 0.715279149 1.6409139441 0.340109233 0 -4.6069567036 -1.4453680732 0.6916638519 0 -3.4662442912 -0.8537880178 -1.3623809859 0 -4.6389539939 -1.0864411173 -0.6515048793 0 0.9952565432 1.7535510431 -2.8449875181 0 -1.5306674255 2.0682768153 0.9183455368 0 2.0186457501 -1.3794518415 -0.8803818362 0 3.5407192889 -2.195401327 -0.4788480325 0 5.5656621976 -0.9946706779 -0.141842823 0 3.1607604257 3.3001501286 -0.6609829413 0 6.8433420438 1.1228558658 -0.2254208286 0 5.6447423512 3.2874707803 -0.4717443515 0 -1.4668902699 -1.2622355494 3.3641983632 0 1.2485135345 -1.3729492821 3.7018032634 0 -3.3596021951 -1.8758587846 2.3729385302 0 -1.3239038552 -0.7626686626 -1.2483082877 0 -5.5243760908 -1.6363902732 1.2337969776 0 -3.5022739553 -0.5727074852 -2.4074389869 0 0.3437534548 2.5690235145 -2.5210574293 0 1.998516956 2.1269828343 -3.068057145 0 0.5766911005 1.2660078653 -3.7263833964 0 -1.3680799856 3.1108981978 1.1972402065 0 -1.4714520766 1.433282466 1.8024589039 0 -2.4970228377 1.9525517093 0.4325762683 Gaussian 16 12-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:-6.1976,-.9268,-1.4695;2.4874,-1.5621,1.1539;1.0469,.7203,-1.8386;-.56,1.6569,-.0696;1.096,1.9763,1.4524;-.9459,-1.4171,1.2922;1.5674,1.2151,-.6374;.2086,-1.4999,.5607;3.6481,-.0574,-.3445;2.9889,1.1727,-.4951;2.8917,-1.3551,-.2329;5.042,-.0515,-.2565;3.7023,2.3687,-.5444;1.1759,-1.4917,1.4609;-2.1936,-1.326,.6357;5.7618,1.1421,-.3004;5.0914,2.3559,-.4378;-.683,-1.3613,2.6313;.6809,-1.4132,2.7868;-3.3795,-1.5739,1.3338;-2.2407,-.9696,-.7157;.7153,1.6409,.3401;-4.607,-1.4454,.6917;-3.4662,-.8538,-1.3624;-4.639,-1.0864,-.6515;.9953,1.7536,-2.845;-1.5307,2.0683,.9183;2.0186,-1.3795,-.8804;3.5407,-2.1954,-.4788;5.5657,-.9947,-.1418;3.1608,3.3001,-.661;6.8433,1.1229,-.2254;5.6447,3.2875,-.4717;-1.4669,-1.2622,3.3642;1.2485,-1.3729,3.7018;-3.3596,-1.8759,2.3729;-1.3239,-.7627,-1.2483;-5.5244,-1.6364,1.2338;-3.5023,-.5727,-2.4074;.3438,2.569,-2.5211;1.9985,2.127,-3.0681;.5767,1.266,-3.7264;-1.3681,3.1109,1.1972;-1.4715,1.4333,1.8025;-2.497,1.9526,.4326; 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 CONF58 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 2692.6260258304 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 -0.0554400655 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.094778 0.000000 7.438504 4.029868 0.000000 6.357443 4.598432 2.566785 0.000000 8.376234 3.813886 3.522868 2.271757 0.000000 5.953771 3.439137 4.282673 3.384161 3.963599 0.000000 8.097850 3.430468 1.399542 2.245737 2.273506 4.119251 0.000000 6.744602 2.355550 3.374690 3.309580 3.696868 1.369269 3.263879 0.000000 9.947850 2.420098 3.098981 4.552204 3.725362 5.062869 2.456502 3.838027 0.000000 9.473576 3.232620 2.404386 3.606966 2.832284 5.038230 1.429229 3.998404 1.403655 0.000000 9.183068 1.459328 3.207652 4.583978 4.142832 4.130035 2.919451 2.801758 1.506166 2.543130 0.000000 11.338680 3.285893 4.365758 5.859677 4.754311 6.333867 3.717819 5.111453 1.396647 2.402236 2.514613 0.000000 10.474883 4.451019 3.382804 4.347303 3.306633 6.269814 2.428393 5.328500 2.434908 1.393507 3.823660 2.781238 0.000000 7.954541 1.348790 3.974457 3.907577 3.468921 2.129804 3.447129 1.321417 3.380635 3.769832 2.414910 4.468794 5.030531 0.000000 4.541260 4.715538 4.561878 3.473319 4.732227 1.412809 4.714190 2.409717 6.057772 5.863525 5.159116 7.400992 7.057296 3.473054 0.000000 12.193186 4.488814 4.977393 6.346918 5.053530 7.353825 4.208537 6.209608 2.430679 2.779888 3.804914 1.394537 2.409524 5.573984 8.381930 0.000000 11.801775 4.966392 4.582105 5.706382 4.436273 7.326466 3.709430 6.301238 2.813444 2.413265 4.318723 2.414699 1.393304 5.808602 8.232912 1.393381 0.000000 6.885922 3.503526 5.225514 4.052116 3.961622 1.365869 4.731465 2.258758 5.414319 5.447813 4.580710 6.544528 6.574870 2.200569 2.503117 7.509844 7.522041 0.000000 8.103519 2.439617 5.106890 4.373180 3.666331 2.209213 4.406696 2.277357 4.521911 4.773305 3.742942 5.489491 5.876072 1.417435 3.591373 6.471126 6.637495 1.373796 0.000000 4.027280 5.869626 5.909297 4.511827 5.713792 2.438963 6.011270 3.671186 7.382652 7.172472 6.467649 8.704445 8.319996 4.557874 1.398178 9.675202 9.504588 2.999922 4.315553 0.000000 4.028250 5.118751 3.863328 3.184444 4.951032 2.430668 4.391032 2.812395 5.970658 5.655722 5.169529 7.354720 6.818591 4.084528 1.398387 8.286874 8.055850 3.712438 4.582607 2.421165 0.000000 7.593115 3.749957 2.388342 1.339585 1.222547 3.607956 1.364873 3.189079 3.457529 2.467019 3.747155 4.684087 3.199068 3.358795 4.165574 5.111395 4.501875 4.027203 3.913492 5.299929 4.082605 0.000000 2.733063 7.110353 6.561868 5.155691 6.694024 3.710083 6.853256 4.817674 8.434846 8.121544 7.556026 9.795095 9.225945 5.833976 2.416916 10.732659 10.477761 4.377963 5.687934 1.391253 2.793894 6.162380 0.000000 2.734423 6.502257 4.803412 4.052255 6.061870 3.703518 5.490314 4.197648 7.230814 6.821109 6.476966 8.617232 7.901972 5.470591 2.415578 9.500944 9.186423 4.894243 5.893044 2.792029 1.390518 5.158212 2.422869 0.000000 1.767469 7.366864 6.082937 4.949957 6.833463 4.186384 6.619377 5.013915 8.356374 7.956892 7.547110 9.744114 9.029144 6.199920 2.773801 10.642607 10.323532 5.147999 6.342724 2.401109 2.401914 6.090121 1.390667 1.390942 0.000000 7.798281 5.404768 1.443284 3.182897 4.304343 5.562114 2.343265 4.775178 4.070581 3.135927 4.481425 5.131741 3.605442 5.394899 5.636341 5.437713 4.789158 6.519905 6.468736 6.904506 4.735134 3.199362 7.357022 5.375996 6.679914 0.000000 6.037564 5.420347 4.007664 1.444831 2.681955 3.553802 3.570177 3.985620 5.738740 4.819382 5.709842 7.005252 5.441811 4.504790 3.469984 7.451383 6.765638 3.926180 4.528068 4.105602 3.521801 2.358235 4.675536 4.181702 4.698736 4.543349 0.000000 8.249762 2.095591 2.504307 4.065210 4.189796 3.675583 2.644691 2.316739 2.165703 2.757370 1.087267 3.360544 4.122645 2.490882 4.477139 4.550345 4.856990 4.430754 3.903701 5.837805 4.282224 3.508700 6.809866 5.531064 6.667974 3.837018 5.264967 0.000000 9.870439 2.043643 4.070580 5.641213 5.206703 4.885899 3.943430 3.559087 2.144931 3.413001 1.089882 2.626683 4.567440 3.138519 5.906006 4.012950 4.808353 5.311220 4.410736 7.180592 5.914713 4.834368 8.265426 7.188748 8.256310 5.260439 6.771268 1.773051 0.000000 11.838135 3.387737 5.122465 6.675299 5.598799 6.680964 4.595075 5.426474 2.143949 3.385528 2.699627 1.084849 3.866085 4.699564 7.805200 2.151580 3.396832 6.846252 5.710750 9.084507 7.827502 5.541191 10.216655 9.115092 10.217748 5.978990 7.801509 3.643463 2.378176 0.000000 10.300449 5.233458 3.537065 4.110259 3.237644 6.552241 2.624267 5.766129 3.407445 2.140862 4.682581 3.864761 1.083700 5.603905 7.193933 3.398921 2.160784 6.880650 6.344514 8.397015 6.885513 3.120197 9.202555 7.852665 8.948621 3.442565 5.101106 4.821954 5.511681 4.949600 0.000000 13.259512 5.299625 6.030213 7.424217 6.047795 8.332271 5.292802 7.177490 3.408300 3.864186 4.664246 2.150584 3.394150 6.465250 9.402428 1.084317 2.152808 8.424874 7.313034 10.686876 9.334848 6.175869 11.770563 10.558758 11.700669 6.438945 8.504473 5.474323 4.688536 2.474544 4.300201 0.000000 12.609368 6.010847 5.440495 6.428026 5.110074 8.287394 4.576772 7.316857 3.897520 3.395069 5.402691 3.399787 2.150028 6.822464 9.162487 2.155406 1.084081 8.442811 7.573255 10.408123 8.964557 5.260215 11.351239 10.047554 11.176665 5.440856 7.409810 5.924165 5.872721 4.295559 2.491212 2.486539 0.000000 6.771748 4.540000 6.108888 4.597245 4.550974 2.142135 5.599698 3.274705 6.431919 6.377845 5.652025 7.545896 7.428372 3.264881 2.824314 8.453624 8.399823 1.077651 2.229212 2.806707 4.162889 4.726019 4.127468 5.148281 5.120426 7.328787 4.132623 5.493556 6.380906 7.862615 7.644122 9.361303 9.273058 0.000000 9.076663 2.839418 5.926077 5.164699 4.037400 3.259413 5.062416 3.311236 4.884821 5.207976 4.264076 5.639550 6.168531 2.245206 4.609922 6.535487 6.768161 2.208373 1.077483 5.202501 5.643710 4.546284 6.584278 6.938619 7.327732 7.259450 5.226234 4.646457 4.838231 5.792623 6.672964 7.276966 7.646231 2.738549 0.000000 4.870235 5.980951 6.625261 5.126784 5.961433 2.684118 6.549146 4.019694 7.733025 7.604113 6.792713 8.990478 8.740533 4.642211 2.163252 9.972685 9.860391 2.737799 4.087950 1.082315 3.407710 5.753672 2.137265 3.874095 3.377452 7.704814 4.584435 6.305241 7.473234 9.314556 8.860636 10.947321 10.762454 2.222946 4.822191 0.000000 4.881466 4.575571 2.858014 2.797665 4.544409 2.650501 3.555908 2.482852 5.102492 4.786761 4.376496 6.481825 5.963509 3.757704 2.150218 7.398221 7.179036 3.977528 4.552456 3.398624 1.080345 3.529667 3.874017 2.147309 3.383868 3.776142 3.570909 3.418834 5.129264 6.981705 6.079775 8.444253 8.097451 4.641684 5.611896 4.300778 0.000000 2.874807 8.012512 7.627246 6.098306 7.545087 4.584094 7.869279 5.773998 9.440296 9.129932 8.547600 10.787991 10.214378 6.705681 3.398209 11.723958 11.464177 5.046521 6.400599 2.148151 3.876491 7.104414 1.082615 3.404190 2.154247 8.404391 5.456535 7.837917 9.242381 11.193442 10.168147 12.755517 12.324873 4.598021 7.213355 2.457892 4.956632 0.000000 2.875738 7.038351 4.763422 4.369584 6.522249 4.575487 5.659598 4.841499 7.459863 6.988467 6.798842 8.826252 8.001773 6.139539 3.397196 9.654172 9.290193 5.827458 6.722058 3.874823 2.147362 5.498809 3.403865 1.082798 2.153896 5.082392 4.682187 5.784747 7.480398 9.356198 7.902225 10.708310 10.115127 6.158736 7.780309 4.956871 2.474867 4.298711 0.000000 7.491031 5.930187 2.092329 2.767374 4.087243 5.665069 2.622733 5.106034 4.749135 3.612639 5.208299 5.836870 3.902186 5.747857 5.619182 6.026829 5.189016 6.561173 6.644218 6.773913 4.739327 3.030791 7.137678 5.251119 6.456394 1.092878 3.948885 4.592117 6.090234 6.754917 3.453976 7.043153 5.728554 7.252118 7.421707 7.577798 3.937149 8.137529 4.967425 0.000000 8.891402 5.627938 2.096647 3.969592 4.612147 6.343628 2.631666 5.433761 3.861400 2.917486 4.578277 4.681201 3.054546 5.855168 6.573856 4.774123 4.066552 7.200139 6.967689 7.873714 5.752752 3.674039 8.398183 6.454296 7.760273 1.093500 5.324471 4.132967 5.269288 5.570635 2.919099 5.706241 4.624125 8.054177 7.657874 8.621868 4.764457 9.447902 6.163071 1.798013 0.000000 7.469457 5.955381 2.020546 3.849251 5.253004 5.890937 3.244404 5.115133 4.756281 4.033445 4.943072 5.806469 4.594611 5.905247 5.781132 6.215951 5.690828 6.993591 7.043505 7.022929 4.690472 4.086089 7.330819 5.140756 6.495525 1.090758 5.163148 4.144565 5.595829 6.545948 4.495757 7.179704 6.353277 7.800294 7.911599 7.909959 3.724063 8.381547 4.664595 1.790229 1.787809 0.000000 6.836542 6.058361 4.556655 2.090974 2.724687 4.548623 3.946753 4.914362 6.130033 5.060045 6.335309 7.294050 5.412243 5.265457 4.547885 7.546802 6.705860 4.746217 5.214703 5.100145 4.590368 2.689965 5.612975 5.164561 5.633306 4.875178 1.091456 5.995804 7.420404 8.168575 4.898898 8.567598 7.210850 4.881575 5.764051 5.496924 4.581177 6.309745 5.578301 4.129133 5.522212 5.606052 0.000000 6.213841 5.006551 4.484138 2.094138 2.647462 2.943002 3.903199 3.601174 5.748185 5.024084 5.563720 6.990618 5.757594 3.959860 3.081666 7.538341 6.995793 3.019667 3.701958 3.592101 3.564649 2.638820 4.399078 4.384758 4.733288 5.271241 1.090129 5.223973 6.594965 7.693909 5.568764 8.564138 7.697418 3.115264 4.345188 3.852398 3.761802 5.115903 5.086401 4.824694 6.020285 5.898387 1.786441 0.000000 5.059891 6.141477 4.385858 2.022789 3.734996 3.807806 4.267101 4.388229 6.512033 5.618199 6.357826 7.831207 6.289573 5.139117 3.298861 8.330793 7.648836 4.371131 5.193314 3.745214 3.150128 3.228708 4.008093 3.469410 3.872800 4.793542 1.087753 5.763451 7.381771 8.603660 5.917973 9.400201 8.299888 4.471067 5.981291 4.377873 3.402059 4.763122 3.931050 4.144152 5.700416 5.216896 1.789131 1.788299 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:6.2811,-1.3745,-.5702;-2.0729,2.2129,-.8067;-1.1429,-1.7072,-.8936;.1904,-1.2238,1.2457;-1.5143,-.065,2.2008;1.2384,1.7402,-.007;-1.7764,-1.061,.174;.1412,1.4106,-.757;-3.5224,.278,-.9182;-3.1539,-.728,-.0114;-2.4957,1.1007,-1.6516;-4.883,.5353,-1.0999;-4.1166,-1.444,.6975;-.8146,2.212,-.3209;2.4422,1.0165,-.1595;-5.8515,-.1742,-.3904;-5.4687,-1.1614,.5154;.9527,2.7391,.8796;-.3668,3.0801,.7062;3.6444,1.5322,.3341;2.4253,-.2298,-.7933;-1.0539,-.7291,1.2834;4.8199,.7977,.2148;3.6018,-.9593,-.9252;4.7877,-.4421,-.4144;-1.3115,-3.138,-.8063;1.0314,-.8913,2.3725;-1.6312,.5114,-1.9475;-2.9366,1.5558,-2.5384;-5.1833,1.3086,-1.7989;-3.7963,-2.2137,1.3898;-6.9021,.0458,-.5441;-6.2164,-1.7162,1.0709;1.685,3.1111,1.5772;-.9405,3.8156,1.2455;3.6795,2.5065,.8042;1.4923,-.6333,-1.1591;5.7498,1.1977,.5986;3.5872,-1.9266,-1.4115;-.8636,-3.5191,.1149;-2.37,-3.407,-.8603;-.7831,-3.5362,-1.6735;.6357,-1.3398,3.2855;1.1049,.1899,2.491;2.0052,-1.3135,2.1346; 0.3848510 0.1037970 0.0938191 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= 1.03D-06 NBF= 1223 NBsUse= 1218 1.00D-06 EigRej= 9.89D-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= 1343 1343 1343 1343 1343 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.55597856916 -1660.64007308426 -0.084094515093 -1660.64005530120 0.000017783053 -1660.64050414104 -0.000448839835 -1660.64055419640 -0.000050055364 -1660.64055998942 -0.000005793015 -1660.64056050079 -0.000000511370 -1660.64056054620 -0.000000045409 -1660.64056055104 -0.000000004849 -1660.64056055144 -0.000000000398 -1660.64056055126 0.000000000180 -1660.64056055151 -0.000000000247 -1660.64056055 12 1.654185596823e+03 -9.280766972629e+03 3.273367577557e+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. PT63816.600S 2022-05-12T21:38:53.000 -101.55614 -19.18165 -19.17095 -19.16131 -19.10643 -14.40039 -14.39638 -14.32791 -10.32883 -10.25494 -10.23782 -10.23168 -10.22718 -10.22470 -10.21624 -10.21255 -10.21238 -10.19369 -10.19047 -10.18904 -10.18866 -10.18409 -10.18363 -10.18209 -10.18177 -10.18135 -10.16840 -9.47083 -7.23455 -7.22612 -7.22582 -1.13099 -1.08751 -1.08251 -1.04656 -1.02327 -0.90631 -0.89927 -0.86706 -0.85648 -0.82114 -0.79642 -0.78286 -0.76536 -0.76449 -0.73185 -0.72148 -0.70079 -0.68677 -0.64263 -0.63627 -0.62774 -0.60947 -0.59651 -0.57798 -0.56674 -0.55564 -0.55427 -0.53589 -0.51666 -0.51210 -0.50000 -0.49028 -0.48466 -0.48161 -0.47483 -0.46760 -0.45754 -0.45403 -0.45168 -0.44714 -0.44468 -0.43725 -0.43576 -0.43282 -0.43135 -0.41051 -0.40864 -0.40035 -0.38951 -0.38690 -0.38026 -0.37621 -0.36894 -0.36667 -0.36311 -0.35661 -0.35162 -0.33368 -0.32188 -0.31637 -0.31282 -0.30601 -0.29160 -0.27853 -0.27399 -0.27303 -0.26576 -0.26055 -0.25149 -0.21760 -0.04255 -0.03693 -0.02932 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0.75350 0.75691 0.76192 0.76496 0.76912 0.77112 0.77861 0.78161 0.78304 0.79155 0.79631 0.80170 0.80800 0.81125 0.81529 0.81782 0.82278 0.82563 0.82858 0.83472 0.83800 0.84205 0.84583 0.85141 0.85701 0.86015 0.86399 0.87301 0.87576 0.87992 0.88522 0.88751 0.89727 0.90002 0.90487 0.91130 0.91401 0.91996 0.93169 0.93279 0.93455 0.93816 0.94032 0.94776 0.95846 0.96273 0.96627 0.96838 0.97317 0.97916 0.98243 0.98611 0.99657 1.00100 1.00642 1.00994 1.01928 1.02616 1.02927 1.03625 1.03882 1.04269 1.04929 1.05424 1.05535 1.06145 1.06421 1.06852 1.07348 1.07554 1.08115 1.08967 1.09123 1.09452 1.10074 1.10750 1.10853 1.11359 1.11622 1.12144 1.12767 1.13395 1.13652 1.13884 1.14240 1.14440 1.14953 1.14979 1.15274 1.15492 1.16378 1.16630 1.17338 1.17602 1.17880 1.18026 1.18158 1.18424 1.18934 1.19462 1.19835 1.20019 1.20169 1.20818 1.21007 1.22089 1.22275 1.22407 1.23004 1.23278 1.23549 1.23819 1.24607 1.24800 1.25321 1.25600 1.25955 1.26115 1.26897 1.27079 1.27340 1.27681 1.28095 1.28290 1.28563 1.29320 1.29579 1.30091 1.30145 1.30398 1.31067 1.31346 1.31964 1.32408 1.32486 1.32842 1.33492 1.33773 1.34437 1.34645 1.34675 1.35747 1.35997 1.36513 1.36551 1.36875 1.37444 1.37807 1.38246 1.39109 1.39598 1.40190 1.40768 1.40929 1.41085 1.41277 1.41550 1.41992 1.42667 1.42993 1.43235 1.43485 1.44189 1.44696 1.44953 1.45173 1.45518 1.45855 1.45947 1.46783 1.47417 1.47675 1.48035 1.48310 1.48923 1.49255 1.50086 1.50901 1.51373 1.52153 1.52488 1.52570 1.53126 1.53357 1.54052 1.54664 1.55183 1.55584 1.56912 1.57079 1.58068 1.59062 1.59663 1.60518 1.60786 1.61606 1.62072 1.62446 1.63042 1.63597 1.64157 1.64444 1.64865 1.65253 1.65918 1.67266 1.67999 1.68158 1.68317 1.68707 1.69390 1.70155 1.70596 1.71344 1.72503 1.73444 1.74130 1.75038 1.75250 1.76274 1.76984 1.77472 1.78611 1.79534 1.81170 1.81736 1.82202 1.83043 1.84346 1.84923 1.85699 1.86046 1.87171 1.88094 1.88987 1.89640 1.90142 1.91373 1.91441 1.93207 1.93470 1.94748 1.95444 1.96362 1.96994 1.98029 1.98454 1.99219 1.99477 2.00773 2.01339 2.01548 2.01939 2.02408 2.03105 2.03175 2.03916 2.04425 2.04615 2.05139 2.05746 2.06913 2.07428 2.07805 2.08329 2.09830 2.10204 2.10860 2.11110 2.12556 2.12649 2.13158 2.13433 2.14514 2.15021 2.16322 2.17183 2.17532 2.18563 2.19793 2.20018 2.20415 2.20755 2.21501 2.23543 2.25017 2.25126 2.25651 2.26435 2.27576 2.28637 2.29418 2.30206 2.31930 2.32359 2.34026 2.34370 2.36015 2.36326 2.36635 2.38066 2.38777 2.39681 2.40811 2.41233 2.42335 2.43042 2.44339 2.44592 2.45657 2.46349 2.47647 2.50548 2.51133 2.51507 2.52731 2.53741 2.54893 2.55507 2.55991 2.57118 2.57988 2.59567 2.60305 2.62297 2.62692 2.63424 2.65148 2.65967 2.67135 2.67274 2.68412 2.69258 2.70009 2.71370 2.74244 2.74425 2.75313 2.75966 2.77154 2.77522 2.78777 2.79399 2.80145 2.80861 2.81370 2.81655 2.82035 2.82659 2.83047 2.83951 2.84706 2.85180 2.85539 2.86393 2.87216 2.87372 2.87581 2.88810 2.89497 2.89920 2.90346 2.90889 2.91189 2.91612 2.92261 2.92677 2.93350 2.93596 2.93859 2.94777 2.96127 2.96250 2.97127 2.97657 2.97956 2.99119 2.99978 3.00723 3.00978 3.01669 3.02060 3.02564 3.03410 3.04052 3.04481 3.04976 3.05432 3.07044 3.07658 3.08113 3.08232 3.08726 3.09194 3.09855 3.10477 3.11011 3.12284 3.12778 3.13071 3.14186 3.15584 3.16304 3.16855 3.17269 3.18796 3.19026 3.19461 3.19941 3.20169 3.21946 3.23411 3.23566 3.24864 3.25225 3.25779 3.26184 3.26606 3.27136 3.27591 3.27915 3.28270 3.28899 3.29601 3.30181 3.31072 3.31803 3.32599 3.33065 3.33265 3.34156 3.35182 3.35523 3.36080 3.36416 3.37395 3.38425 3.38593 3.39268 3.40353 3.41227 3.41886 3.41959 3.42678 3.42888 3.43372 3.45038 3.45753 3.46357 3.47007 3.47539 3.48646 3.49114 3.50372 3.50668 3.51372 3.52308 3.53178 3.53740 3.54656 3.56781 3.57230 3.57638 3.58231 3.58982 3.60592 3.61054 3.61380 3.61880 3.62749 3.63318 3.64454 3.64604 3.65531 3.65982 3.66277 3.67168 3.67564 3.68417 3.69426 3.70000 3.70688 3.72289 3.72987 3.73198 3.75038 3.75198 3.76188 3.76677 3.77507 3.78090 3.78846 3.79473 3.79767 3.80538 3.80627 3.81267 3.82655 3.83156 3.83968 3.84651 3.86713 3.86876 3.87967 3.88536 3.90699 3.91261 3.91896 3.92871 3.94333 3.95544 3.96201 3.97339 3.99148 3.99960 4.00870 4.01463 4.01927 4.04629 4.07012 4.08235 4.10895 4.11624 4.13174 4.14985 4.16290 4.17354 4.17923 4.18622 4.19335 4.19795 4.20164 4.21456 4.22526 4.24018 4.24288 4.25398 4.26547 4.26954 4.28078 4.28332 4.29198 4.29824 4.30277 4.31037 4.31159 4.32192 4.32814 4.33500 4.33831 4.34207 4.35194 4.35456 4.36006 4.36971 4.37697 4.37850 4.39239 4.39562 4.39990 4.40305 4.40948 4.41392 4.42206 4.42888 4.44080 4.44354 4.45120 4.45228 4.45780 4.46212 4.46572 4.48045 4.48768 4.50841 4.51425 4.52030 4.52597 4.52995 4.54261 4.55219 4.55723 4.56073 4.56543 4.57758 4.58862 4.59406 4.59647 4.60622 4.61740 4.62297 4.63778 4.64163 4.65663 4.68876 4.69255 4.70796 4.72774 4.73805 4.74974 4.76272 4.77431 4.78998 4.80452 4.82916 4.84442 4.84893 4.86765 4.88940 4.90653 4.91990 4.92826 4.95559 4.97160 4.99726 5.02323 5.03526 5.05653 5.09366 5.09532 5.10854 5.12205 5.14420 5.15662 5.15870 5.15999 5.17853 5.18865 5.19972 5.21926 5.23315 5.24797 5.27049 5.30083 5.33208 5.33804 5.36407 5.38820 5.39016 5.40655 5.42904 5.43961 5.45159 5.45556 5.45789 5.47386 5.49805 5.51601 5.53829 5.56809 5.57913 5.58593 5.61854 5.63490 5.64349 5.66819 5.67234 5.68771 5.73123 5.74736 5.75810 5.76891 5.79224 5.83928 5.84874 5.85253 5.87659 5.87853 5.88418 5.89057 5.89938 5.91298 5.93482 5.95735 5.98156 5.98899 5.99498 6.01482 6.05239 6.08750 6.10011 6.11616 6.14569 6.17553 6.17951 6.22367 6.23216 6.30643 6.34949 6.38044 6.41500 6.45101 6.46276 6.52044 6.61201 6.61376 6.64338 6.74893 6.77148 6.95722 6.99094 7.05324 7.09314 7.09877 7.12240 7.12996 7.14946 7.15200 7.16410 7.17385 7.19132 7.19453 7.21235 7.21339 7.25068 7.26927 7.28803 7.29711 7.30534 7.31431 7.32010 7.32496 7.34050 7.34680 7.36687 7.36841 7.38554 7.38732 7.39841 7.40925 7.41507 7.42546 7.43382 7.44373 7.44554 7.46075 7.47373 7.47952 7.48899 7.50933 7.53196 7.55103 7.57146 7.58641 7.60709 7.62000 7.62207 7.64163 7.64701 7.65806 7.66991 7.67822 7.69426 7.70274 7.77071 7.78649 7.85355 7.85855 7.86903 7.88244 7.89742 7.93549 7.94945 7.95263 7.96158 7.97260 7.98332 7.98629 7.98911 8.00173 8.01664 8.05222 8.06780 8.09126 8.10517 8.13687 8.16920 8.18257 8.22590 8.27055 8.28080 8.28643 8.29549 8.30667 8.33104 8.34755 8.38269 8.41446 8.42272 8.47049 8.48800 8.49632 8.54856 8.61252 8.69212 8.78830 9.38068 9.38898 10.02724 10.25245 10.53864 10.56241 10.58918 10.63546 10.67824 10.77713 10.81453 10.94614 11.02797 11.08984 11.19347 11.37056 11.48629 12.24416 14.42217 14.45428 14.46629 14.48138 14.48885 14.49621 14.51536 14.52895 14.54685 14.58870 14.62751 14.70366 14.81853 14.86291 15.00551 15.05855 15.08859 15.10389 15.15289 15.25240 23.98416 24.09862 24.30277 24.33178 24.43944 24.59167 24.95881 24.96625 24.98276 24.99099 25.25861 25.28833 25.36916 25.37203 25.41094 25.41444 25.53734 25.78852 25.79933 26.04575 27.11531 28.12051 36.15305 36.16926 36.27880 50.24590 50.28176 50.31469 50.52780 216.03838 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 -0.312043 -0.706338 -0.438546 -0.346861 -0.800548 -0.613123 0.071446 -0.364703 0.466813 -0.118773 -0.329510 -0.265484 0.169209 0.588259 0.264988 -0.333665 -0.219898 0.212128 -0.414740 -0.222850 -0.165621 0.879877 -0.550432 -0.447413 1.120085 -0.135884 -0.135323 0.222935 0.153843 0.150427 0.161398 0.155955 0.155895 0.204943 0.187049 0.156058 0.228480 0.163601 0.162480 0.170569 0.181785 0.162866 0.160328 0.189333 0.181007 -0.00000 -1.4329 -1.9402 0.1453 2.4163 -153.4835 -147.5412 -164.1370 17.4197 17.1769 2.9205 1.5704 7.5127 -9.0831 17.4197 17.1769 2.9205 -221.8021 -37.6765 -7.7041 2.6129 30.1664 15.4801 10.0687 -8.5165 22.1141 35.6478 -11133.6951 -2404.5868 -1231.3398 326.4219 214.2141 68.7722 102.4469 90.4900 -29.6673 -2269.1689 -2141.0963 -567.5524 -67.3711 6.9665 -26.1363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS24 APULGAR 2022-05-12T00:00:00.000 0 Single Point pyraclostrobinCONF58 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.6405606 RMSD=4.504e-09 Dipole=0.4323272,0.6651544,-0.5238459 Quadrupole=1.7325876,-3.5346434,1.8020557,0.3712787,-16.3890709,-9.8237053 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.1975946785 -0.9267605969 -1.4694822264 0 2.4873936141 -1.5621295897 1.1539253187 0 1.0468674586 0.7203188539 -1.838590287 0 -0.5600060971 1.6568545509 -0.0696239202 0 1.0959664031 1.9763119565 1.4524076012 0 -0.9459022033 -1.417095252 1.2921628637 0 1.567401994 1.215101859 -0.6373617401 0 0.2086263257 -1.4999272295 0.5606574813 0 3.6481305181 -0.0573779103 -0.3445019516 0 2.9888991929 1.1726553425 -0.4950963518 0 2.8917479242 -1.3550546496 -0.2328893814 0 5.0419884049 -0.0515253403 -0.2564685887 0 3.7022625475 2.3687108336 -0.5443556207 0 1.1758954977 -1.4916772187 1.4609151979 0 -2.1936360554 -1.3260409817 0.635733344 0 5.7617910903 1.1420772236 -0.3003903213 0 5.0914242344 2.355850017 -0.4377739184 0 -0.6830350222 -1.3613107623 2.6313369264 0 0.6809465417 -1.4132466974 2.7868101411 0 -3.3794642143 -1.5738815556 1.3337940426 0 -2.240739183 -0.9696385778 -0.7156532903 0 0.715279149 1.6409139441 0.340109233 0 -4.6069567036 -1.4453680732 0.6916638519 0 -3.4662442912 -0.8537880178 -1.3623809859 0 -4.6389539939 -1.0864411173 -0.6515048793 0 0.9952565432 1.7535510431 -2.8449875181 0 -1.5306674255 2.0682768153 0.9183455368 0 2.0186457501 -1.3794518415 -0.8803818362 0 3.5407192889 -2.195401327 -0.4788480325 0 5.5656621976 -0.9946706779 -0.141842823 0 3.1607604257 3.3001501286 -0.6609829413 0 6.8433420438 1.1228558658 -0.2254208286 0 5.6447423512 3.2874707803 -0.4717443515 0 -1.4668902699 -1.2622355494 3.3641983632 0 1.2485135345 -1.3729492821 3.7018032634 0 -3.3596021951 -1.8758587846 2.3729385302 0 -1.3239038552 -0.7626686626 -1.2483082877 0 -5.5243760908 -1.6363902732 1.2337969776 0 -3.5022739553 -0.5727074852 -2.4074389869 0 0.3437534548 2.5690235145 -2.5210574293 0 1.998516956 2.1269828343 -3.068057145 0 0.5766911005 1.2660078653 -3.7263833964 0 -1.3680799856 3.1108981978 1.1972402065 0 -1.4714520766 1.433282466 1.8024589039 0 -2.4970228377 1.9525517093 0.4325762683