Gaussian 16 GINC-CIBELES2-322 APULGAR Optimization Tebupirimfos CONF450 water EM64L-G16RevC.01 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 85 85 594 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C13H23N2O3PS)] C1[X(C13H23N2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 295.1894609999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0138,.3275,2.3078;1.9948,-.4603,.5623;1.9136,.5222,-.6826;.7512,-1.475,.257;3.2204,-1.4272,.3002;-2.5192,-.2054,1.1238;-2.2971,-.2222,-1.2162;-4.3573,.6489,-.2133;-4.3017,2.0445,.4211;-5.367,-.2191,.5443;-4.8086,.7795,-1.6649;-2.9771,.0313,-.1052;1.9355,1.9763,-.6153;-.5169,-.9636,.14;-1.3008,-.7018,1.2495;-1.0694,-.7086,-1.0974;2.7613,2.4533,-1.7871;.5143,2.4908,-.6361;3.3822,-2.2116,-.9098;4.824,-2.6341,-.999;-3.5733,2.6822,-.0842;-4.0342,1.9988,1.4767;-5.2768,2.5291,.3449;-5.1284,-.292,1.6047;-6.3656,.2126,.4572;-5.4076,-1.231,.1364;-5.8022,1.23,-1.6929;-4.8739,-.1882,-2.1633;-4.1434,1.4149,-2.2491;2.4196,2.2684,.3192;-.9396,-.9051,2.2514;-.5172,-.9106,-2.0088;3.7789,2.0652,-1.7415;2.3152,2.1559,-2.7373;2.819,3.5415,-1.7703;.5223,3.5792,-.5739;-.0632,2.1155,.2102;.004,2.2106,-1.5587;2.7231,-3.0781,-.8522;3.0988,-1.6202,-1.7816;4.9585,-3.2418,-1.8938;5.4902,-1.7752,-1.0743;5.1205,-3.2358,-.14; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5802675/Gau-2009176.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5802675/" chk=/home/apulgar/almacen/pesticidas/G1/Tebupirimfos/gaussian/water/CONF450/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Tebupirimfos CONF450 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 31 16 16 16 14 14 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 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 5 13 14 19 12 15 12 16 9 10 11 12 21 22 23 24 25 26 27 28 29 17 18 30 15 16 31 32 33 34 35 36 37 38 20 39 40 41 42 43 1.9151 1.588 1.6338 1.5829 1.4557 1.3724 1.4511 1.3328 1.3216 1.327 1.3258 1.5341 1.5319 1.5258 1.5159 1.092 1.0899 1.0916 1.0894 1.0914 1.0918 1.0913 1.0904 1.0897 1.5109 1.5117 1.0922 1.3835 1.379 1.0842 1.0847 1.09 1.091 1.0898 1.0902 1.0911 1.0909 1.5051 1.0903 1.0909 1.0899 1.0896 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 1 1 1 3 3 4 2 2 2 12 12 9 9 9 10 10 11 8 8 8 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 6 6 7 3 3 3 17 17 18 4 4 15 6 6 14 7 7 14 13 13 13 33 33 34 13 13 13 36 36 37 5 5 5 20 20 39 19 19 19 41 41 42 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 13 14 19 15 16 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 8 8 17 18 30 18 30 30 15 16 16 14 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 117.4171 115.6817 113.2355 101.4695 106.7208 100.3136 125.5207 119.2006 123.6825 118.1175 118.0086 109.5638 109.0437 107.9471 108.9077 109.514 111.8379 111.3504 111.791 110.0329 107.9999 107.7168 107.7899 112.018 109.8438 111.3996 107.7343 108.0497 107.6241 109.2087 112.1225 112.2928 107.4664 107.5351 108.0016 124.1906 116.8057 118.9972 106.7236 108.9785 108.2639 113.3106 109.6839 109.7228 121.7175 121.041 117.2344 121.1377 117.7425 121.1177 121.2828 117.6772 121.0362 111.4318 111.4594 109.4048 108.73 107.7836 107.8984 109.3941 111.7064 111.3438 107.6418 107.9446 108.6692 107.9405 108.5507 110.1471 111.0466 110.7124 108.4216 108.8717 111.6247 111.6468 107.8982 107.7958 108.8601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 15 15 12 12 16 16 12 12 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 3 3 3 18 18 18 30 30 30 3 3 3 17 17 17 30 30 30 4 4 16 16 4 4 15 15 5 5 5 39 39 39 40 40 40 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 14 14 19 19 19 12 12 15 15 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 13 13 13 14 14 14 19 19 19 17 18 30 15 16 20 39 40 7 8 14 31 6 8 14 32 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 7 6 7 6 7 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 31 6 31 7 32 7 32 41 42 43 41 42 43 41 42 43 4.036 131.1501 -124.2716 69.3164 -58.9207 -168.5123 175.7092 -53.5824 51.8263 141.2916 -96.006 23.2883 -82.8317 98.1666 161.8294 -77.7183 40.8475 1.2922 -177.772 0.3094 -179.1627 -1.9039 177.141 0.9138 -179.7907 178.7765 57.873 -61.8628 -62.1143 176.9822 57.2464 59.5844 -61.3192 178.945 -57.048 62.6382 -178.2088 -176.241 -56.5549 62.5982 61.174 -179.1399 -59.9868 -60.5146 -179.5097 58.6727 59.0023 -59.9927 178.1896 -179.8229 61.1821 -60.6356 64.0832 -115.0317 -55.1405 125.7445 -175.9636 4.9214 -60.0692 61.5963 -179.1566 179.9822 -58.3523 60.8948 56.9976 178.6631 -62.0898 179.3294 60.2542 -61.4451 -62.0161 178.9087 57.2094 60.947 -58.1282 -179.8274 179.7914 -0.7543 -1.1706 178.2837 179.5861 0.3143 0.5412 -178.7307 178.8946 -62.1005 60.0029 60.0201 179.025 -58.8716 -60.4765 58.5283 -179.3683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 614 A 594 A 932 614 2026.7769459121 43 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= 594 RedAO= T EigKep= 3.85D-06 NBF= 594 NBsUse= 594 1.00D-06 EigRej= -1.00D+00 NBFU= 594 Berny optimization. local minimum Step number 24 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00262 0.00317 0.00346 0.00435 0.00472 0.00616 0.00644 0.00676 0.01182 0.01927 0.02234 0.02403 0.02432 0.02513 0.02551 0.02720 0.02897 0.03260 0.03579 0.04129 0.05048 0.05273 0.05423 0.05459 0.05467 0.05474 0.05490 0.05557 0.05641 0.05653 0.05676 0.05746 0.05752 0.05770 0.05890 0.05924 0.05939 0.06018 0.08328 0.11346 0.12747 0.13557 0.14301 0.14590 0.14958 0.15101 0.15218 0.15791 0.15921 0.15987 0.15991 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16009 0.16015 0.16018 0.16053 0.16078 0.16151 0.16259 0.16695 0.17833 0.18742 0.20090 0.21858 0.22376 0.22841 0.23276 0.23564 0.24963 0.25281 0.26707 0.28096 0.28900 0.29423 0.29617 0.30332 0.31132 0.31712 0.31837 0.33969 0.34196 0.34592 0.34619 0.34627 0.34639 0.34656 0.34686 0.34696 0.34721 0.34765 0.34767 0.34791 0.34811 0.34814 0.34821 0.34830 0.34855 0.34876 0.34902 0.35017 0.35301 0.35474 0.35527 0.35691 0.40214 0.43917 0.46447 0.47797 0.48382 0.50511 0.52154 0.54818 0.56735 0.58649 0.59975 0.63526 -6.02288666e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 3.67060 3.01369 3.11401 3.01020 2.80744 2.62686 2.79245 2.54327 2.51826 2.53282 2.52548 2.91914 2.91659 2.90160 2.88631 2.06774 2.06306 2.06685 2.06237 2.06676 2.06782 2.06652 2.06431 2.06370 2.86124 2.86392 2.06196 2.62133 2.61377 2.04984 2.04976 2.06352 2.06585 2.06540 2.06578 2.06376 2.06444 2.85077 2.06195 2.06149 2.06632 2.06445 2.06431 2.05882 2.01579 1.98120 1.77890 1.85119 1.73972 2.21492 2.10619 2.13427 2.05684 2.05398 1.91281 1.90131 1.89020 1.90174 1.90458 1.95297 1.93508 1.94378 1.91301 1.89164 1.88879 1.89011 1.94533 1.91246 1.93507 1.88979 1.89194 1.88775 1.90235 1.94834 1.94941 1.88702 1.88707 1.88768 2.16965 2.03589 2.07762 1.84305 1.89351 1.86857 1.99207 1.92930 1.93087 2.12168 2.10543 2.05581 2.11305 2.06425 2.10588 2.11657 2.06424 2.10238 1.93275 1.92941 1.90809 1.90323 1.89575 1.89389 1.90506 1.93927 1.92905 1.89473 1.89635 1.89857 1.87021 1.88544 1.87858 1.95603 1.95787 1.91223 1.90128 1.93579 1.93573 1.89264 1.89331 1.90410 -0.03572 2.19138 -2.27903 1.32809 -0.92637 -2.82600 -3.06450 -0.77630 1.06501 2.49141 -1.64932 0.43501 -1.51513 1.65163 -3.07290 -0.96222 1.10120 0.02297 -3.11126 0.00408 -3.13591 -0.03290 3.10117 0.01583 -3.12795 3.12409 1.01620 -1.07500 -1.07988 3.09541 1.00421 1.04804 -1.05985 3.13214 -1.01367 1.07776 -3.12298 -3.09261 -1.00118 1.08126 1.05348 -3.13828 -1.05583 -1.05338 -3.13665 1.03062 1.03272 -1.05055 3.11672 3.14039 1.05712 -1.05880 1.07996 -2.05468 -1.00128 2.14727 -3.10730 0.04125 -1.03914 1.07218 -3.12725 -3.11735 -1.00604 1.07772 0.97605 3.08736 -1.11207 3.12579 1.03682 -1.07272 -1.10799 3.08623 0.97669 1.08098 -1.00799 -3.11753 -3.13615 0.00381 -0.01903 3.12093 3.12609 -0.01326 0.00873 -3.13063 -3.13614 -1.05430 1.06442 1.08166 -3.11969 -1.00097 -1.07807 1.00376 3.12249 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00036 0.00007 0.00000 0.00002 -0.00014 -0.00021 -0.00019 -0.00131 -0.00155 -0.00132 -0.00143 -0.00168 -0.00145 -0.00130 -0.00155 -0.00132 0.00045 0.00056 0.00032 0.00044 -0.00044 -0.00044 -0.00031 -0.00031 -0.00008 0.00004 -0.00014 -0.00021 -0.00009 -0.00027 -0.00028 -0.00016 -0.00034 -0.00001 0.00004 -0.00001 -0.00002 -0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00004 0.00002 -0.00003 -0.00003 -0.00004 0.00004 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00005 0.00004 -0.00002 -0.00003 -0.00004 0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00006 -0.00000 -0.00019 -0.00022 -0.00017 -0.00017 -0.00015 -0.00021 0.00006 0.00007 0.00007 0.00008 0.00010 -0.00049 -0.00050 -0.00051 0.00004 -0.00003 -0.00002 0.00002 -0.00001 0.00007 -0.00004 0.00004 0.00001 0.00001 0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 0.00006 0.00005 0.00003 0.00003 0.00003 -0.00008 -0.00015 -0.00008 -0.00015 -0.00007 -0.00014 0.00001 0.00000 0.00001 -0.00004 -0.00005 -0.00004 0.00005 0.00004 0.00005 0.00010 0.00012 0.00012 0.00013 0.00015 0.00015 0.00004 0.00006 0.00006 -0.00000 -0.00005 -0.00002 -0.00007 0.00004 -0.00004 0.00006 -0.00002 0.00008 0.00006 0.00007 0.00010 0.00008 0.00009 0.00012 0.00010 0.00011 3.67059 3.01373 3.11400 3.01018 2.80739 2.62689 2.79245 2.54328 2.51826 2.53283 2.52548 2.91914 2.91660 2.90160 2.88632 2.06775 2.06306 2.06685 2.06237 2.06677 2.06782 2.06653 2.06432 2.06371 2.86124 2.86393 2.06196 2.62134 2.61378 2.04983 2.04976 2.06353 2.06585 2.06541 2.06579 2.06376 2.06445 2.85076 2.06196 2.06149 2.06633 2.06445 2.06432 2.05885 2.01583 1.98123 1.77887 1.85116 1.73969 2.21496 2.10621 2.13429 2.05684 2.05397 1.91281 1.90132 1.89021 1.90175 1.90456 1.95296 1.93509 1.94379 1.91300 1.89164 1.88879 1.89010 1.94534 1.91246 1.93507 1.88978 1.89194 1.88775 1.90235 1.94835 1.94942 1.88702 1.88707 1.88768 2.16965 2.03589 2.07762 1.84306 1.89356 1.86861 1.99205 1.92927 1.93083 2.12172 2.10538 2.05582 2.11305 2.06425 2.10588 2.11657 2.06424 2.10237 1.93275 1.92942 1.90809 1.90322 1.89575 1.89389 1.90509 1.93924 1.92907 1.89472 1.89635 1.89857 1.87023 1.88540 1.87861 1.95603 1.95786 1.91222 1.90128 1.93579 1.93575 1.89263 1.89331 1.90410 -0.03570 2.19144 -2.27903 1.32790 -0.92659 -2.82616 -3.06467 -0.77645 1.06480 2.49147 -1.64925 0.43508 -1.51505 1.65173 -3.07339 -0.96272 1.10069 0.02301 -3.11129 0.00405 -3.13589 -0.03290 3.10124 0.01579 -3.12791 3.12410 1.01621 -1.07499 -1.07986 3.09543 1.00423 1.04807 -1.05983 3.13215 -1.01365 1.07778 -3.12296 -3.09261 -1.00118 1.08127 1.05351 -3.13825 -1.05580 -1.05334 -3.13661 1.03066 1.03278 -1.05049 3.11677 3.14042 1.05715 -1.05877 1.07988 -2.05482 -1.00136 2.14712 -3.10737 0.04111 -1.03913 1.07218 -3.12724 -3.11739 -1.00608 1.07768 0.97610 3.08740 -1.11202 3.12589 1.03694 -1.07260 -1.10786 3.08638 0.97684 1.08102 -1.00793 -3.11747 -3.13615 0.00376 -0.01905 3.12086 3.12613 -0.01331 0.00879 -3.13065 -3.13606 -1.05425 1.06449 1.08176 -3.11960 -1.00087 -1.07795 1.00386 3.12259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001461 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.175639e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 5 13 14 19 12 15 12 16 9 10 11 12 21 22 23 24 25 26 27 28 29 17 18 30 15 16 31 32 33 34 35 36 37 38 20 39 40 41 42 43 1.9424 1.5948 1.6479 1.5929 1.4856 1.3901 1.4777 1.3458 1.3326 1.3403 1.3364 1.5447 1.5434 1.5355 1.5274 1.0942 1.0917 1.0937 1.0914 1.0937 1.0942 1.0936 1.0924 1.0921 1.5141 1.5155 1.0911 1.3872 1.3831 1.0847 1.0847 1.092 1.0932 1.093 1.0932 1.0921 1.0925 1.5086 1.0911 1.0909 1.0934 1.0925 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 1 1 1 3 3 4 2 2 2 12 12 9 9 9 10 10 11 8 8 8 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 6 6 7 3 3 3 17 17 18 4 4 15 6 6 14 7 7 14 13 13 13 33 33 34 13 13 13 36 36 37 5 5 5 20 20 39 19 19 19 41 41 42 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 13 14 19 15 16 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 8 8 17 18 30 18 30 30 15 16 16 14 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 117.9617 115.4965 113.5144 101.9237 106.0656 99.6789 126.9053 120.6759 122.2848 117.8482 117.6841 109.5958 108.9369 108.3006 108.9617 109.1244 111.8969 110.8722 111.3704 109.6071 108.3831 108.2199 108.2953 111.4593 109.5758 110.8712 108.277 108.4003 108.1602 108.9966 111.6317 111.693 108.1185 108.1211 108.1562 124.3115 116.6482 119.039 105.599 108.4902 107.0612 114.1371 110.5407 110.6309 121.5635 120.632 117.7894 121.0691 118.2729 120.658 121.2705 118.272 120.4573 110.7383 110.5472 109.3253 109.0468 108.6185 108.5117 109.1521 111.1121 110.5264 108.5603 108.653 108.7799 107.155 108.0276 107.6347 112.0721 112.1777 109.5626 108.9353 110.9126 110.9094 108.4402 108.4786 109.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 15 15 12 12 16 16 12 12 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 3 3 3 18 18 18 30 30 30 3 3 3 17 17 17 30 30 30 4 4 16 16 4 4 15 15 5 5 5 39 39 39 40 40 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 14 14 19 19 19 12 12 15 15 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 13 13 13 14 14 14 19 19 19 17 18 30 15 16 20 39 40 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57.5114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0488415886 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0138,.3275,2.3078;1.9948,-.4603,.5623;1.9136,.5222,-.6826;.7513,-1.475,.257;3.2204,-1.4272,.3002;-2.5192,-.2055,1.1238;-2.2971,-.2222,-1.2162;-4.3573,.6489,-.2133;-4.3017,2.0445,.4211;-5.367,-.2191,.5443;-4.8086,.7795,-1.6649;-2.9771,.0313,-.1052;1.9355,1.9763,-.6153;-.5169,-.9636,.14;-1.3008,-.7018,1.2495;-1.0694,-.7086,-1.0974;2.7613,2.4533,-1.7871;.5143,2.4908,-.6361;3.3822,-2.2116,-.9098;4.824,-2.6341,-.999;-3.5733,2.6822,-.0842;-4.0342,1.9988,1.4767;-5.2768,2.5291,.3449;-5.1284,-.292,1.6047;-6.3656,.2126,.4572;-5.4076,-1.231,.1364;-5.8022,1.23,-1.6929;-4.8739,-.1882,-2.1633;-4.1434,1.4149,-2.2491;2.4196,2.2684,.3192;-.9396,-.9051,2.2514;-.5172,-.9106,-2.0088;3.7789,2.0652,-1.7415;2.3152,2.1559,-2.7373;2.819,3.5415,-1.7703;.5224,3.5792,-.5739;-.0632,2.1155,.2102;.004,2.2106,-1.5587;2.723,-3.0781,-.8522;3.0988,-1.6202,-1.7816;4.9585,-3.2418,-1.8938;5.4902,-1.7752,-1.0743;5.1205,-3.2358,-.14; 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9.851686 9.492694 8.788913 7.809649 2.476394 6.857395 5.136463 0.000000 5.413443 4.219131 2.640443 4.952025 4.780405 6.520634 5.253353 7.147320 7.248455 8.549240 7.142378 6.141695 2.156264 5.032081 6.020238 4.606964 1.093199 2.789815 4.679741 5.932115 6.405938 7.569267 8.118985 8.840252 9.313332 8.739184 8.053533 7.353590 6.314367 3.063008 6.639380 4.110486 1.779499 0.000000 5.336008 4.751718 3.352539 5.816370 5.484452 7.059444 6.254896 7.768591 7.520860 9.202051 7.931871 6.864796 2.140645 5.884703 6.597048 5.715664 1.092964 2.802461 5.765087 6.933285 6.581947 7.703589 8.351945 9.373592 9.912227 9.574220 8.749914 8.349707 7.085029 2.505188 7.049787 5.477892 1.774555 1.774364 0.000000 4.718939 4.484737 3.385496 5.089220 5.819251 4.986672 4.639090 5.544629 5.041228 6.959031 5.940595 4.842018 2.139832 4.615226 4.868594 4.499183 2.813907 1.093165 6.398515 7.802499 4.104176 5.149896 5.865358 7.061134 7.598400 7.511131 6.673271 6.573399 5.213849 2.493657 5.373360 4.748109 3.804149 3.171380 2.631537 0.000000 3.572220 3.316356 2.688218 3.595100 4.840012 3.383748 3.459960 4.510843 4.261744 5.760409 5.229434 3.505333 2.163744 2.991674 3.112321 3.181695 3.485558 1.092096 5.558732 6.997787 3.610112 4.192642 5.270150 5.728693 6.557797 6.233560 6.086551 5.758428 4.768460 2.495993 3.608546 3.708750 4.305658 3.777164 3.805639 1.774172 0.000000 4.849882 3.949794 2.696329 4.118503 5.181186 4.258288 3.208106 4.685998 4.677012 6.124873 4.869964 3.806755 2.156694 3.520016 4.120949 3.011284 2.777088 1.092456 5.448330 6.933075 3.861102 5.006677 5.574041 6.398080 6.849747 6.465465 5.760795 5.280933 4.128714 3.064421 4.890581 3.094788 3.774334 2.577336 3.131421 1.775497 1.776038 0.000000 4.709370 2.898462 3.246939 2.631492 2.090969 6.060671 5.252626 7.606515 8.409269 8.353355 7.968367 6.135262 4.709401 3.706747 4.971139 3.943280 5.124387 5.479727 1.091137 2.168735 8.148904 8.472373 9.445493 8.419104 9.394324 8.049186 9.061410 7.669976 7.729787 5.197902 5.280381 3.367206 4.923247 4.949585 6.213941 6.520886 5.514224 5.342675 0.000000 4.678378 2.949164 2.695350 3.527545 2.085750 6.846235 5.908452 8.272113 8.847768 9.257233 8.547665 6.848571 3.896212 4.530943 5.798929 4.648396 3.883838 5.010935 1.090893 2.169845 8.376083 8.948598 9.881160 9.361675 10.253728 9.105130 9.626715 8.394058 8.096112 4.364817 6.124664 3.972314 3.432000 3.788186 4.953135 5.908808 5.348333 4.967282 1.782624 0.000000 6.313487 4.785904 5.071942 5.003832 3.357164 8.546692 7.694368 10.089297 10.868769 10.845165 10.363535 8.630576 6.356073 6.186510 7.409159 6.404823 6.340962 7.450722 2.131182 1.093450 10.539558 10.933094 11.904252 10.912302 11.881605 10.497449 11.453860 10.016966 10.052381 6.699452 7.589271 5.704610 5.744251 6.211732 7.382423 8.385772 7.660023 7.374327 2.505547 2.505630 0.000000 5.338215 4.205278 4.662984 4.944548 2.657287 8.562487 8.056679 10.335382 10.896858 11.152881 10.787940 8.837493 5.780114 6.251866 7.333452 6.730636 5.827404 7.070136 2.155397 1.092459 10.505081 10.830308 11.969077 11.094193 12.205384 10.957019 11.876335 10.608023 10.436731 5.850204 7.334879 6.201669 5.070829 6.004466 6.788124 7.909745 7.261427 7.249363 3.075135 2.508369 1.773360 0.000000 5.365914 4.169845 5.000833 4.351287 2.661987 7.948465 7.588050 9.810195 10.543195 10.414728 10.333991 8.296543 6.355077 5.683003 6.698429 6.263794 6.715921 7.408223 2.155303 1.092388 10.323803 10.439841 11.611216 10.311433 11.492625 10.096680 11.421889 10.043921 10.153850 6.494173 6.647018 5.831592 6.176167 6.794717 7.753827 8.375160 7.383395 7.509808 2.505863 3.075744 1.773730 1.779791 0.000000 C13H23N2O3PS 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 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1987,.1448,2.4766;2.1573,-.2221,.5696;1.8251,.9858,-.4172;1.0688,-1.3627,.0902;3.4981,-.884,.0205;-2.4184,-.8997,1.033;-2.1581,-.3829,-1.2706;-4.3807,-.1364,-.214;-4.6295,1.0509,.7422;-5.2123,-1.3532,.2442;-4.82,.2635,-1.6299;-2.897,-.4947,-.1579;1.4953,2.3836,-.037;-.2864,-1.0624,.0151;-1.1193,-1.1844,1.1177;-.8535,-.6578,-1.1798;2.1528,3.2565,-1.0849;-.0126,2.5213,.0271;3.7132,-1.1559,-1.416;5.0377,-1.8673,-1.5407;-4.0354,1.9209,.4463;-4.3734,.7931,1.7717;-5.6861,1.3319,.7113;-4.9668,-1.6419,1.2677;-6.2768,-1.1057,.2036;-5.037,-2.2135,-.4089;-5.8858,.5081,-1.6161;-4.6673,-.5493,-2.3436;-4.2752,1.1389,-1.9895;1.9396,2.5619,.9435;-.7273,-1.5166,2.0729;-.2441,-.558,-2.0716;3.2328,3.0959,-1.0998;1.746,3.0387,-2.0759;1.9594,4.3071,-.8537;-.2673,3.5426,.3221;-.4399,1.8315,.7581;-.4576,2.3185,-.9498;2.8835,-1.7688,-1.7716;3.7096,-.1979,-1.9378;5.2291,-2.0783,-2.5964;5.8514,-1.2461,-1.1593;5.0247,-2.8137,-.9953; 0.4979170 0.1538906 0.1474128 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= 609 607 608 608 609 MxSgAt= 43 MxSgA2= 43. 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= 594 RedAO= T EigKep= 3.96D-06 NBF= 594 NBsUse= 594 1.00D-06 EigRej= -1.00D+00 NBFU= 594 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= 609 608 609 609 609 MxSgAt= 43 MxSgA2= 43. 1 5.64649651e-01 9.10226032e-01 -1.97797496e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 15 8 8 8 7 7 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 1 1 1 1 1 0.000875918 0.006181550 0.014124770 0.002186252 -0.002493476 -0.002243053 -0.000022254 -0.006041900 -0.004694731 0.006943876 -0.008064642 -0.001008207 0.003001231 0.000028289 0.004938636 -0.005742301 0.001585197 0.010513067 -0.003006513 0.001306108 -0.011845140 -0.001002876 0.000394879 -0.000553528 -0.000411599 0.005640051 0.002307000 -0.004302826 -0.002916642 0.003058564 -0.002808872 0.001204904 -0.004980569 -0.005792171 0.002557600 -0.000414306 0.000838327 0.011656470 -0.000116076 -0.007766157 0.002178431 -0.000964773 0.005299094 -0.003469583 0.006285111 0.007106604 -0.003263439 -0.004855720 0.002659649 0.001259991 -0.002602263 -0.004482055 0.001560953 0.000959428 0.001501678 -0.006769623 -0.010252824 0.003209181 -0.001243366 -0.000500745 0.001359484 0.000426864 -0.001210164 0.000565095 -0.000762290 0.001342596 -0.001783850 0.000237813 -0.000380101 0.001044496 0.000147659 0.001216911 -0.001386307 0.001150609 -0.000390540 0.000595691 -0.001566395 -0.001150574 -0.001673085 0.000811222 0.000534837 0.000677264 -0.001735792 -0.000162057 0.001516387 0.000701535 -0.000274940 0.000154010 -0.001090700 -0.000191861 0.001420664 -0.000405082 -0.000308567 0.001735943 -0.000191906 0.000630827 0.001081188 -0.001731977 0.000803153 -0.001495072 -0.001439384 -0.000755258 -0.000335399 0.002284849 0.000469426 0.000764943 0.002191460 0.000036291 0.000056699 -0.001837171 0.000674052 0.000175880 -0.001610828 -0.001316935 -0.001776167 0.000050672 0.001891338 -0.000990025 0.002713729 0.000982645 -0.000019188 -0.001451077 -0.002229972 0.000402665 0.002341302 0.000393648 -0.000375498 -0.000526864 0.002240606 0.014124770 0.003497994 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1584.38362872388 -1584.38375706656 -0.000128342677 -1584.38375745522 -0.000000388662 -1584.38375851580 -0.000001060585 -1584.38375855650 -0.000000040694 -1584.38375856689 -0.000000010393 -1584.38375856773 -0.000000000837 -1584.38375856784 -0.000000000116 -1584.38375856775 0.000000000091 -1584.38375856779 -0.000000000039 -1584.38375857 10 1.579638237207e+03 -7.754649917098e+03 2.577085262549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245957080 LenY= 4245579470 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) PT183564.500S 2023-11-28T13:04:30.000 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 S P O O O N N 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 H H H H H -0.185847 -0.291965 -0.074912 -0.162759 0.028605 -0.012977 -0.017657 0.526701 -0.589045 -0.559666 -0.637331 -0.674218 0.034615 0.179423 -0.144757 0.384663 -0.521221 -0.394687 -0.201438 -0.588270 0.154050 0.159725 0.157359 0.156943 0.154262 0.151958 0.154265 0.148982 0.149627 0.194202 0.194319 0.190421 0.163616 0.168960 0.169828 0.169876 0.179943 0.169599 0.206664 0.211972 0.169811 0.161183 0.165179 -0.00000 -88.81815 -77.21500 -19.18044 -19.16657 -19.16243 -14.32720 -14.32676 -10.25545 -10.25039 -10.24070 -10.23226 -10.23045 -10.22926 -10.18812 -10.16119 -10.15879 -10.15741 -10.15271 -10.15210 -10.14888 -7.90620 -6.69483 -5.87076 -5.86282 -5.86258 -4.85723 -4.85696 -4.85503 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0.77137 0.77819 0.78331 0.78625 0.79239 0.80405 0.82806 0.83005 0.84401 0.85123 0.85622 0.86849 0.87097 0.87313 0.88505 0.89371 0.90253 0.90593 0.91804 0.92456 0.93591 0.94493 0.95818 0.96127 0.96830 0.97496 0.98912 0.99503 1.00400 1.01770 1.02276 1.02529 1.03086 1.04586 1.04916 1.06486 1.07185 1.08770 1.10081 1.10787 1.11459 1.12787 1.13209 1.15682 1.15972 1.17586 1.18007 1.19424 1.20394 1.22295 1.22707 1.24345 1.25371 1.26149 1.26520 1.28241 1.28456 1.29402 1.30746 1.33858 1.34726 1.37698 1.37976 1.40185 1.42120 1.44018 1.44932 1.45416 1.45892 1.46485 1.47218 1.47563 1.47740 1.48301 1.48810 1.49989 1.50917 1.51998 1.52517 1.53265 1.53875 1.55093 1.55631 1.55991 1.56125 1.57271 1.57406 1.57840 1.58447 1.59866 1.60591 1.60779 1.61582 1.62616 1.63787 1.63928 1.64355 1.64938 1.64975 1.66157 1.66517 1.66896 1.67596 1.68293 1.68689 1.69268 1.70161 1.71033 1.72944 1.74260 1.75108 1.75990 1.76676 1.76901 1.77565 1.77760 1.78544 1.78995 1.80445 1.80793 1.81909 1.82886 1.83845 1.84004 1.84877 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3.42922 3.48288 3.48963 3.60115 3.64407 3.65781 3.70294 3.75799 3.77880 3.79569 3.79982 3.80743 3.81275 3.82114 3.82524 3.82826 3.83095 3.85378 3.85747 3.86700 3.87903 3.94434 3.96658 3.98528 3.99353 4.14229 4.15454 4.16127 4.20232 4.22731 4.28882 4.29765 4.30665 4.50407 4.52270 4.94918 5.02810 5.06604 5.09025 5.14203 5.15692 5.19624 5.34128 5.44516 5.49837 5.66964 7.25035 7.99304 13.95327 14.01771 14.05389 17.36998 17.38272 17.50652 23.73454 23.81825 23.82247 23.85958 23.89095 23.96868 23.97791 23.97862 23.98780 23.99199 24.00074 24.01331 24.08789 35.61895 35.69793 49.90696 49.90888 49.95547 163.37276 189.19302 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 S P O O O N N 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 H H H H H -0.168128 -0.295044 -0.087916 -0.191042 0.010070 -0.019125 -0.010882 0.505641 -0.598519 -0.563975 -0.629472 -0.623949 0.059611 0.232095 -0.156468 0.334892 -0.557528 -0.397003 -0.221101 -0.564506 0.153756 0.160255 0.157908 0.158440 0.155855 0.153348 0.155869 0.150391 0.150158 0.194532 0.196611 0.195051 0.167299 0.171465 0.172128 0.172552 0.182330 0.172842 0.209708 0.210053 0.172328 0.165248 0.164221 -0.00000 2.63674108e-01 9.55743409e-01 -2.21073268e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6702 2.4293 -5.6191 6.1583 -136.0088 -128.1480 -145.8464 -0.2942 -18.0590 3.5119 0.6589 8.5197 -9.1787 -0.2942 -18.0590 3.5119 20.4556 29.8735 -34.5010 29.1658 1.8982 -67.4515 21.3850 -8.5354 -10.1999 9.3192 -7660.3538 -1686.7178 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Gaussian 16 GINC-CIBELES2-322 APULGAR Optimization Tebupirimfos CONF450 water EM64L-G16RevC.01 123 C1[X(C13H23N2O3PS)] 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 0 295.1894609999998 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Optimization Tebupirimfos CONF450 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 31 16 16 16 14 14 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 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 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/G1/Tebupirimfos/gaussian/water/CONF450/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 5 13 14 19 12 15 12 16 9 10 11 12 21 22 23 24 25 26 27 28 29 17 18 30 15 16 31 32 33 34 35 36 37 38 20 39 40 41 42 43 1.9424 1.5948 1.6479 1.5929 1.4856 1.3901 1.4777 1.3458 1.3326 1.3403 1.3364 1.5447 1.5434 1.5355 1.5274 1.0942 1.0917 1.0937 1.0914 1.0937 1.0942 1.0936 1.0924 1.0921 1.5141 1.5155 1.0911 1.3872 1.3831 1.0847 1.0847 1.092 1.0932 1.093 1.0932 1.0921 1.0925 1.5086 1.0911 1.0909 1.0934 1.0925 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A77 1 1 1 3 3 4 2 2 2 12 12 9 9 9 10 10 11 8 8 8 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 6 6 7 3 3 3 17 17 18 4 4 15 6 6 14 7 7 14 13 13 13 33 33 34 13 13 13 36 36 37 5 5 5 20 20 39 19 19 19 41 41 42 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 13 14 19 15 16 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 8 8 17 18 30 18 30 30 15 16 16 14 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 117.9617 115.4965 113.5144 101.9237 106.0656 99.6789 126.9053 120.6759 122.2848 117.8482 117.6841 109.5958 108.9369 108.3006 108.9617 109.1244 111.8969 110.8722 111.3704 109.6071 108.3831 108.2199 108.2953 111.4593 109.5758 110.8712 108.277 108.4003 108.1602 108.9966 111.6317 111.693 108.1185 108.1211 108.1562 124.3115 116.6482 119.039 105.599 108.4902 107.0612 114.1371 110.5407 110.6309 121.5635 120.632 117.7894 121.0691 118.2729 120.658 121.2705 118.272 120.4573 110.7383 110.5472 109.3253 109.0468 108.6185 108.5117 109.1521 111.1121 110.5264 108.5603 108.653 108.7799 107.155 108.0276 107.6347 112.0721 112.1777 109.5626 108.9353 110.9126 110.9094 108.4402 108.4786 109.097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 15 15 12 12 16 16 12 12 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 3 3 3 18 18 18 30 30 30 3 3 3 17 17 17 30 30 30 4 4 16 16 4 4 15 15 5 5 5 39 39 39 40 40 40 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 14 14 19 19 19 12 12 15 15 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 13 13 13 14 14 14 19 19 19 17 18 30 15 16 20 39 40 7 8 14 31 6 8 14 32 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 7 6 7 6 7 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 31 6 31 7 32 7 32 41 42 43 41 42 43 41 42 43 -2.0467 125.5568 -130.5785 76.0939 -53.0768 -161.9176 -175.5832 -44.4789 61.0205 142.7474 -94.4988 24.9244 -86.8103 94.6311 -176.0642 -55.1311 63.0943 1.3161 -178.2619 0.2336 -179.6747 -1.8848 177.6838 0.9071 -179.2182 178.9973 58.2239 -61.593 -61.8728 177.3538 57.5369 60.0485 -60.7249 179.4582 -58.079 61.7511 -178.9337 -177.1936 -57.3636 61.9516 60.36 -179.81 -60.4948 -60.354 -179.7167 59.05 59.1707 -60.192 178.5746 179.9312 60.5685 -60.6649 61.8771 -117.7242 -57.3692 123.0294 -178.0352 2.3635 -59.5381 61.4311 -179.1783 -178.6108 -57.6416 61.749 55.9233 176.8925 -63.7169 179.0944 59.4054 -61.4623 -63.4829 176.828 55.9604 61.9354 -57.7537 -178.6214 -179.6881 0.2181 -1.0901 178.8161 179.112 -0.76 0.5004 -179.3717 -179.6876 -60.4072 60.9867 61.9745 -178.745 -57.3511 -61.769 57.5114 178.9053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00136 0.00244 0.00275 0.00294 0.00329 0.00357 0.00368 0.00485 0.00547 0.00660 0.00853 0.01161 0.01716 0.02291 0.02589 0.02715 0.03542 0.03556 0.03717 0.04095 0.04273 0.04295 0.04322 0.04402 0.04420 0.04425 0.04443 0.04490 0.04522 0.04532 0.04535 0.04614 0.04637 0.04706 0.05075 0.05847 0.05965 0.06244 0.06931 0.09321 0.10539 0.11453 0.11672 0.11810 0.11891 0.12089 0.12260 0.12338 0.12402 0.12444 0.12562 0.12958 0.13067 0.13149 0.13304 0.13398 0.13748 0.14106 0.14502 0.14562 0.14583 0.14742 0.14995 0.15179 0.15543 0.15905 0.16451 0.17702 0.17736 0.17901 0.18106 0.18777 0.20040 0.20620 0.22303 0.22939 0.23456 0.23826 0.24929 0.25635 0.27040 0.27206 0.27562 0.28445 0.28876 0.29563 0.30969 0.31699 0.32042 0.32393 0.33017 0.33144 0.33271 0.33332 0.33376 0.33477 0.33500 0.33520 0.33592 0.33635 0.33653 0.33687 0.33766 0.33877 0.34194 0.34290 0.34299 0.34328 0.34367 0.34667 0.34903 0.35089 0.35599 0.35761 0.39141 0.40355 0.45035 0.45180 0.47573 0.49233 0.50396 0.57221 Angle between quadratic step and forces= 76.87 degrees. 1 2 0.00071920 0.00000025 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 3.67060 3.01369 3.11401 3.01020 2.80744 2.62686 2.79245 2.54327 2.51826 2.53282 2.52548 2.91914 2.91659 2.90160 2.88631 2.06774 2.06306 2.06685 2.06237 2.06676 2.06782 2.06652 2.06431 2.06370 2.86124 2.86392 2.06196 2.62133 2.61377 2.04984 2.04976 2.06352 2.06585 2.06540 2.06578 2.06376 2.06444 2.85077 2.06195 2.06149 2.06632 2.06445 2.06431 2.05882 2.01579 1.98120 1.77890 1.85119 1.73972 2.21492 2.10619 2.13427 2.05684 2.05398 1.91281 1.90131 1.89020 1.90174 1.90458 1.95297 1.93508 1.94378 1.91301 1.89164 1.88879 1.89011 1.94533 1.91246 1.93507 1.88979 1.89194 1.88775 1.90235 1.94834 1.94941 1.88702 1.88707 1.88768 2.16965 2.03589 2.07762 1.84305 1.89351 1.86857 1.99207 1.92930 1.93087 2.12168 2.10543 2.05581 2.11305 2.06425 2.10588 2.11657 2.06424 2.10238 1.93275 1.92941 1.90809 1.90323 1.89575 1.89389 1.90506 1.93927 1.92905 1.89473 1.89635 1.89857 1.87021 1.88544 1.87858 1.95603 1.95787 1.91223 1.90128 1.93579 1.93573 1.89264 1.89331 1.90410 -0.03572 2.19138 -2.27903 1.32809 -0.92637 -2.82600 -3.06450 -0.77630 1.06501 2.49141 -1.64932 0.43501 -1.51513 1.65163 -3.07290 -0.96222 1.10120 0.02297 -3.11126 0.00408 -3.13591 -0.03290 3.10117 0.01583 -3.12795 3.12409 1.01620 -1.07500 -1.07988 3.09541 1.00421 1.04804 -1.05985 3.13214 -1.01367 1.07776 -3.12298 -3.09261 -1.00118 1.08126 1.05348 -3.13828 -1.05583 -1.05338 -3.13665 1.03062 1.03272 -1.05055 3.11672 3.14039 1.05712 -1.05880 1.07996 -2.05468 -1.00128 2.14727 -3.10730 0.04125 -1.03914 1.07218 -3.12725 -3.11735 -1.00604 1.07772 0.97605 3.08736 -1.11207 3.12579 1.03682 -1.07272 -1.10799 3.08623 0.97669 1.08098 -1.00799 -3.11753 -3.13615 0.00381 -0.01903 3.12093 3.12609 -0.01326 0.00873 -3.13063 -3.13614 -1.05430 1.06442 1.08166 -3.11969 -1.00097 -1.07807 1.00376 3.12249 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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NO YES -1.185705e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 614 A 594 A 594 932 614 85 85 2013.5817659090 43 43 43 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 -0.0491760447 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.942396 0.000000 3.036630 1.594778 0.000000 3.040389 1.647863 2.518867 0.000000 2.962985 1.592927 2.546912 2.476994 0.000000 4.949043 4.648738 4.864708 3.641922 6.002530 0.000000 5.770798 4.694139 4.297366 3.636571 5.823288 2.375154 0.000000 7.113873 6.585300 6.309667 5.593970 7.917608 2.447053 2.473197 0.000000 7.103102 6.907303 6.558198 6.222603 8.385853 2.962847 3.494974 1.544744 0.000000 7.883572 7.462955 7.445323 6.282955 8.725866 2.938288 3.544590 1.543393 2.523390 0.000000 8.132688 7.331887 6.793364 6.346734 8.557537 3.769843 2.762711 1.535463 2.506665 2.505951 0.000000 5.771966 5.113594 4.955457 4.067179 6.409361 1.345841 1.340313 1.527372 2.490143 2.501909 2.537667 0.000000 3.438758 2.756060 1.485632 3.772571 3.832958 5.219380 4.745798 6.396011 6.316349 7.683381 6.849517 5.252700 0.000000 3.700270 2.642926 2.973259 1.390075 3.788692 2.368115 2.370261 4.203904 4.884383 4.939776 5.001771 2.677163 3.879660 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5.827404 7.070136 2.155397 1.092459 10.505081 10.830308 11.969077 11.094193 12.205384 10.957019 11.876335 10.608023 10.436731 5.850204 7.334879 6.201669 5.070829 6.004466 6.788124 7.909745 7.261427 7.249363 3.075135 2.508369 1.773360 0.000000 5.365914 4.169845 5.000833 4.351287 2.661987 7.948465 7.588050 9.810195 10.543195 10.414728 10.333991 8.296543 6.355077 5.683003 6.698429 6.263794 6.715921 7.408223 2.155303 1.092388 10.323803 10.439841 11.611216 10.311433 11.492625 10.096680 11.421889 10.043921 10.153850 6.494173 6.647018 5.831592 6.176167 6.794717 7.753827 8.375160 7.383395 7.509808 2.505863 3.075744 1.773730 1.779791 0.000000 C13H23N2O3PS 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 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1987,.1448,2.4766;2.1573,-.2221,.5696;1.8251,.9858,-.4172;1.0688,-1.3627,.0902;3.4981,-.884,.0205;-2.4184,-.8997,1.033;-2.1581,-.3829,-1.2706;-4.3807,-.1364,-.214;-4.6295,1.0509,.7422;-5.2123,-1.3532,.2442;-4.82,.2635,-1.6299;-2.897,-.4947,-.1579;1.4953,2.3836,-.037;-.2864,-1.0624,.0151;-1.1193,-1.1844,1.1177;-.8535,-.6578,-1.1798;2.1528,3.2565,-1.0849;-.0126,2.5213,.0271;3.7132,-1.1559,-1.416;5.0377,-1.8673,-1.5407;-4.0354,1.9209,.4463;-4.3734,.7931,1.7717;-5.6861,1.3319,.7113;-4.9668,-1.6419,1.2677;-6.2768,-1.1057,.2036;-5.037,-2.2135,-.4089;-5.8858,.5081,-1.6161;-4.6673,-.5493,-2.3436;-4.2752,1.1389,-1.9895;1.9396,2.5619,.9435;-.7273,-1.5166,2.0729;-.2441,-.558,-2.0716;3.2328,3.0959,-1.0998;1.746,3.0387,-2.0759;1.9594,4.3071,-.8537;-.2673,3.5426,.3221;-.4399,1.8315,.7581;-.4576,2.3185,-.9498;2.8835,-1.7688,-1.7716;3.7096,-.1979,-1.9378;5.2291,-2.0783,-2.5964;5.8514,-1.2461,-1.1593;5.0247,-2.8137,-.9953; 0.4979170 0.1538906 0.1474128 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= 594 RedAO= T EigKep= 3.96D-06 NBF= 594 NBsUse= 594 1.00D-06 EigRej= -1.00D+00 NBFU= 594 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= 609 608 609 609 609 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1584.38375856783 -1584.38375857 1 1.579638238720e+03 -7.754649914034e+03 2.577085257973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245957080 LenY= 4245579470 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13333 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.33D-14 1.00D-09 XBig12= 2.12D+02 6.49D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.33D-14 1.00D-09 XBig12= 5.12D+01 1.40D+00. 129 vectors produced by pass 2 Test12= 4.33D-14 1.00D-09 XBig12= 4.30D-01 6.80D-02. 129 vectors produced by pass 3 Test12= 4.33D-14 1.00D-09 XBig12= 2.05D-03 3.87D-03. 129 vectors produced by pass 4 Test12= 4.33D-14 1.00D-09 XBig12= 1.06D-05 2.16D-04. 99 vectors produced by pass 5 Test12= 4.33D-14 1.00D-09 XBig12= 1.91D-08 8.50D-06. 30 vectors produced by pass 6 Test12= 4.33D-14 1.00D-09 XBig12= 2.85D-11 3.39D-07. 3 vectors produced by pass 7 Test12= 4.33D-14 1.00D-09 XBig12= 4.12D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.25D-14 Solved reduced A of dimension 777 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.906 -14.453 268.019 -1.381 -6.499 324.234 333.306 -15.091 268.711 -1.834 -5.729 351.022 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT102601.700S 2023-11-28T14:16:34.000 -88.81815 -77.21500 -19.18044 -19.16657 -19.16243 -14.32720 -14.32676 -10.25545 -10.25039 -10.24070 -10.23226 -10.23045 -10.22926 -10.18812 -10.16119 -10.15879 -10.15741 -10.15271 -10.15210 -10.14888 -7.90620 -6.69483 -5.87076 -5.86282 -5.86258 -4.85723 -4.85696 -4.85503 -1.11343 -1.06181 -1.04562 -0.99834 -0.90016 -0.83233 -0.80443 -0.78277 -0.77194 -0.73489 -0.69397 -0.68957 -0.68202 -0.67318 -0.66609 -0.63749 -0.62736 -0.58579 -0.57026 -0.55091 -0.54553 -0.53573 -0.49949 -0.48519 -0.47776 -0.46668 -0.45450 -0.44861 -0.44277 -0.43832 -0.43566 -0.42524 -0.42252 -0.41555 -0.39630 -0.39315 -0.39041 -0.38437 -0.38207 -0.37762 -0.37649 -0.36682 -0.36024 -0.35948 -0.35783 -0.35274 -0.33758 -0.33342 -0.33130 -0.32914 -0.32722 -0.31582 -0.31313 -0.27548 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1.37698 1.37976 1.40185 1.42120 1.44018 1.44932 1.45416 1.45892 1.46485 1.47218 1.47563 1.47740 1.48301 1.48810 1.49989 1.50917 1.51998 1.52517 1.53265 1.53875 1.55093 1.55631 1.55991 1.56125 1.57271 1.57406 1.57840 1.58447 1.59866 1.60591 1.60779 1.61582 1.62616 1.63787 1.63928 1.64355 1.64938 1.64975 1.66157 1.66517 1.66896 1.67596 1.68293 1.68689 1.69268 1.70161 1.71033 1.72944 1.74260 1.75108 1.75990 1.76676 1.76901 1.77565 1.77760 1.78544 1.78995 1.80445 1.80793 1.81909 1.82886 1.83845 1.84004 1.84877 1.85875 1.86650 1.87488 1.88320 1.90939 1.93530 1.94921 1.95130 1.95949 1.97172 1.97712 1.98405 1.99585 2.00417 2.00965 2.03392 2.04409 2.04928 2.05808 2.06791 2.07783 2.09458 2.09972 2.11130 2.11448 2.12592 2.14338 2.15855 2.17049 2.18602 2.21188 2.22093 2.24252 2.25732 2.27259 2.28866 2.29177 2.31684 2.32379 2.33480 2.34211 2.34553 2.37067 2.38525 2.39465 2.41407 2.42151 2.44672 2.45587 2.46719 2.47562 2.47972 2.49333 2.51332 2.51470 2.52286 2.52863 2.53492 2.53819 2.54426 2.55075 2.55373 2.56225 2.57427 2.58126 2.59020 2.59100 2.60078 2.60818 2.61984 2.62501 2.63861 2.64659 2.65147 2.67059 2.67377 2.68849 2.69163 2.70587 2.71887 2.72421 2.75142 2.75965 2.76414 2.77978 2.78681 2.79300 2.80237 2.81164 2.81714 2.83262 2.83862 2.84961 2.86361 2.87377 2.88684 2.89365 2.91940 2.92219 2.93249 2.93746 2.94526 2.95859 2.97291 2.97333 2.99987 3.01487 3.02003 3.02686 3.05102 3.07129 3.08731 3.09436 3.11839 3.13696 3.16296 3.18660 3.18894 3.21659 3.23242 3.27474 3.29571 3.31401 3.33667 3.41007 3.42922 3.48288 3.48963 3.60115 3.64407 3.65781 3.70294 3.75799 3.77880 3.79569 3.79982 3.80743 3.81275 3.82114 3.82524 3.82826 3.83095 3.85378 3.85747 3.86700 3.87903 3.94434 3.96658 3.98528 3.99353 4.14229 4.15454 4.16127 4.20232 4.22731 4.28882 4.29765 4.30665 4.50407 4.52270 4.94918 5.02810 5.06604 5.09025 5.14203 5.15692 5.19624 5.34128 5.44516 5.49837 5.66964 7.25035 7.99304 13.95327 14.01771 14.05389 17.36998 17.38272 17.50652 23.73454 23.81825 23.82247 23.85958 23.89095 23.96868 23.97791 23.97862 23.98780 23.99199 24.00074 24.01331 24.08789 35.61895 35.69793 49.90696 49.90888 49.95547 163.37276 189.19302 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 S P O O O N N 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 H H H H H -0.168127 -0.295045 -0.087916 -0.191042 0.010070 -0.019125 -0.010882 0.505641 -0.598519 -0.563975 -0.629472 -0.623949 0.059611 0.232095 -0.156468 0.334892 -0.557528 -0.397003 -0.221101 -0.564506 0.153756 0.160255 0.157908 0.158440 0.155855 0.153348 0.155869 0.150391 0.150158 0.194532 0.196611 0.195051 0.167299 0.171465 0.172128 0.172552 0.182330 0.172842 0.209708 0.210053 0.172328 0.165248 0.164221 -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 S P O O O N N C C C C C C C C C C C C C -0.168127 -0.295045 -0.087916 -0.191042 0.010070 -0.019125 -0.010882 0.505641 -0.126600 -0.096332 -0.173055 -0.623949 0.254143 0.232095 0.040144 0.529943 -0.046636 0.130721 0.198660 -0.062709 0.00000 2.63674344e-01 9.55743294e-01 -2.21073167e+00 3.42905677e+02 -1.44525070e+01 2.68018715e+02 -1.38107857e+00 -6.49871645e+00 3.24234451e+02 -4.1966 -0.0011 0.0006 0.0016 4.4945 11.1311 18.3674 24.7403 29.8974 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1494 24.6530 29.8873 34.4286 40.0296 58.4531 62.5936 91.9727 104.0167 111.7953 137.4053 165.0244 214.9207 229.0440 238.5262 243.9717 250.2073 267.4467 272.5026 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oldchk=/home/apulgar/almacen/pesticidas/G1/Tebupirimfos/gaussian/water/CONF450/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tebupirimfos CONF450 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 31 16 16 16 14 14 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 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 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 614 A 594 A 594 932 614 85 85 2013.5817659090 43 43 43 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 -0.0491760447 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.942396 0.000000 3.036630 1.594778 0.000000 3.040389 1.647863 2.518867 0.000000 2.962985 1.592927 2.546912 2.476994 0.000000 4.949043 4.648738 4.864708 3.641922 6.002530 0.000000 5.770798 4.694139 4.297366 3.636571 5.823288 2.375154 0.000000 7.113873 6.585300 6.309667 5.593970 7.917608 2.447053 2.473197 0.000000 7.103102 6.907303 6.558198 6.222603 8.385853 2.962847 3.494974 1.544744 0.000000 7.883572 7.462955 7.445323 6.282955 8.725866 2.938288 3.544590 1.543393 2.523390 0.000000 8.132688 7.331887 6.793364 6.346734 8.557537 3.769843 2.762711 1.535463 2.506665 2.505951 0.000000 5.771966 5.113594 4.955457 4.067179 6.409361 1.345841 1.340313 1.527372 2.490143 2.501909 2.537667 0.000000 3.438758 2.756060 1.485632 3.772571 3.832958 5.219380 4.745798 6.396011 6.316349 7.683381 6.849517 5.252700 0.000000 3.700270 2.642926 2.973259 1.390075 3.788692 2.368115 2.370261 4.203904 4.884383 4.939776 5.001771 2.677163 3.879660 0.000000 3.823993 3.458664 3.966726 2.423871 4.755464 1.332606 2.724922 3.675306 4.178387 4.188523 4.831199 2.294058 4.571616 1.387150 0.000000 4.830048 3.509247 3.233800 2.409297 4.519695 2.721061 1.336424 3.694027 4.568654 4.637995 4.096964 2.290603 4.009084 1.383149 2.371984 0.000000 4.729632 3.852075 2.389423 4.888012 4.491734 6.531120 5.644777 7.413275 7.362223 8.789786 7.607602 6.358504 1.514101 5.080601 5.939650 4.936428 0.000000 4.066673 3.539614 2.435571 4.032127 4.890884 4.301493 3.836820 5.118756 4.897868 6.488098 5.563701 4.177269 1.515521 3.594095 4.018198 3.502867 2.542827 0.000000 4.374657 2.689896 3.024827 3.050343 1.477699 6.607591 5.923821 8.245922 8.895459 9.080764 8.653152 6.761262 4.398721 4.248997 5.456531 4.599833 4.691901 5.430068 0.000000 5.314752 3.931494 4.441072 4.320501 2.402996 7.946907 7.352280 9.667520 10.352871 10.416909 10.085752 8.170346 5.734052 5.604846 6.741051 6.024811 5.897758 6.871850 1.508560 0.000000 6.792709 6.554153 5.997099 6.079550 8.049977 3.303705 3.432095 2.188137 1.094203 3.485037 2.770119 2.737888 5.571030 4.810477 4.312392 4.406687 6.513242 4.088917 8.542611 10.030911 0.000000 6.641549 6.717536 6.576421 6.090294 8.236476 2.689455 3.942796 2.192522 1.091723 2.764667 3.471414 2.749810 6.343692 4.819925 3.863562 4.817308 7.537873 5.004676 8.908048 10.325580 1.772738 0.000000 8.166749 7.997081 7.603339 7.298922 9.472925 3.970021 4.394858 2.171725 1.093730 2.766270 2.715312 3.445436 7.296462 5.947572 5.229903 5.557845 8.269134 5.837068 9.952972 11.415128 1.772539 1.771373 0.000000 7.483261 7.297669 7.474874 6.155713 8.589795 2.664658 3.989591 2.192160 2.764341 1.091358 3.471030 2.762766 7.724382 4.879660 3.877517 4.886575 8.956476 6.589071 9.098445 10.393636 3.773049 2.556492 3.109744 0.000000 8.863710 8.488158 8.390509 7.350967 9.779139 3.951918 4.433906 2.170100 2.766752 1.093683 2.712692 3.453639 8.522857 5.993545 5.238462 5.614947 9.578504 7.240634 10.120628 11.473476 3.774014 3.112442 2.559015 1.770835 0.000000 8.138989 7.528644 7.571224 6.184932 8.648661 3.265264 3.518752 2.186960 3.485330 1.094243 2.770060 2.756283 7.996389 4.906416 4.328678 4.529524 9.059297 6.917550 8.871266 10.143956 4.339076 3.772884 3.774352 1.772665 1.771866 0.000000 9.068730 8.366693 7.818111 7.401156 9.626699 4.585013 3.848198 2.155610 2.726658 2.716411 1.093557 3.473474 7.777639 6.039898 5.749528 5.184026 8.512027 6.422409 9.744238 11.179001 3.110256 3.720977 2.476993 3.712604 2.463485 3.095950 0.000000 8.417718 7.427530 6.943912 6.283866 8.507268 4.072025 2.734007 2.188060 3.476274 2.764068 1.092387 2.813219 7.204144 5.001864 4.997129 3.988900 7.910862 6.059252 8.453470 9.826871 3.779549 4.338647 3.729538 3.784806 3.064081 2.578619 1.769793 0.000000 7.927537 7.055360 6.301478 6.256274 8.279854 4.091321 2.704558 2.188578 2.755957 3.475377 1.092065 2.814747 6.217719 4.977406 5.001140 3.948694 6.827975 4.913960 8.331279 9.796340 2.569458 3.778273 3.053206 4.338271 3.722180 3.783831 1.769562 1.769007 0.000000 2.874036 2.817472 2.085400 4.109600 3.892981 5.566280 5.510512 6.969032 6.743673 8.183349 7.589375 5.826534 1.091142 4.353471 4.839660 4.761991 2.154633 2.157015 4.747115 5.948701 6.029854 6.608247 7.727776 8.091777 9.028250 8.561944 8.485705 8.008502 7.017932 0.000000 3.388961 3.500942 4.356342 2.679705 4.739920 2.078910 3.809431 4.525709 4.856977 4.846213 5.799135 3.275416 4.960178 2.152980 1.084726 3.366582 6.407023 4.582679 5.658730 6.812963 5.040397 4.326597 5.878542 4.317119 5.870279 5.021772 6.657202 5.997037 6.011861 5.002287 0.000000 5.210301 3.585432 3.066189 2.654158 4.299634 3.805644 2.082260 4.554059 5.453241 5.538816 4.670018 3.271685 3.977150 2.147237 3.365959 1.084687 4.611788 3.733558 4.055588 5.467468 5.182533 5.800616 6.397761 5.884723 6.470753 5.336425 5.759571 4.431538 4.374470 4.857275 4.281315 0.000000 4.750678 3.866892 2.626777 5.096809 4.143058 7.242194 6.418143 8.318472 8.330073 9.639486 8.552851 7.166081 2.157732 5.560458 6.494487 5.549204 1.091970 3.483164 4.290490 5.299519 7.523134 8.449969 9.270269 9.761421 10.477823 9.851686 9.492694 8.788913 7.809649 2.476394 6.857395 5.136463 0.000000 5.413443 4.219131 2.640443 4.952025 4.780405 6.520634 5.253353 7.147320 7.248455 8.549240 7.142378 6.141695 2.156264 5.032081 6.020238 4.606964 1.093199 2.789815 4.679741 5.932115 6.405938 7.569267 8.118985 8.840252 9.313332 8.739184 8.053533 7.353590 6.314367 3.063008 6.639380 4.110486 1.779499 0.000000 5.336008 4.751718 3.352539 5.816370 5.484452 7.059444 6.254896 7.768591 7.520860 9.202051 7.931871 6.864796 2.140645 5.884703 6.597048 5.715664 1.092964 2.802461 5.765087 6.933285 6.581947 7.703589 8.351945 9.373592 9.912227 9.574220 8.749914 8.349707 7.085029 2.505188 7.049787 5.477892 1.774555 1.774364 0.000000 4.718939 4.484737 3.385496 5.089220 5.819251 4.986672 4.639090 5.544629 5.041228 6.959031 5.940595 4.842018 2.139832 4.615226 4.868594 4.499183 2.813907 1.093165 6.398515 7.802499 4.104176 5.149896 5.865358 7.061134 7.598400 7.511131 6.673271 6.573399 5.213849 2.493657 5.373360 4.748109 3.804149 3.171380 2.631537 0.000000 3.572220 3.316356 2.688218 3.595100 4.840012 3.383748 3.459960 4.510843 4.261744 5.760409 5.229434 3.505333 2.163744 2.991674 3.112321 3.181695 3.485558 1.092096 5.558732 6.997787 3.610112 4.192642 5.270150 5.728693 6.557797 6.233560 6.086551 5.758428 4.768460 2.495993 3.608546 3.708750 4.305658 3.777164 3.805639 1.774172 0.000000 4.849882 3.949794 2.696329 4.118503 5.181186 4.258288 3.208106 4.685998 4.677012 6.124873 4.869964 3.806755 2.156694 3.520016 4.120949 3.011284 2.777088 1.092456 5.448330 6.933075 3.861102 5.006677 5.574041 6.398080 6.849747 6.465465 5.760795 5.280933 4.128714 3.064421 4.890581 3.094788 3.774334 2.577336 3.131421 1.775497 1.776038 0.000000 4.709370 2.898462 3.246939 2.631492 2.090969 6.060671 5.252626 7.606515 8.409269 8.353355 7.968367 6.135262 4.709401 3.706747 4.971139 3.943280 5.124387 5.479727 1.091137 2.168735 8.148904 8.472373 9.445493 8.419104 9.394324 8.049186 9.061410 7.669976 7.729787 5.197902 5.280381 3.367206 4.923247 4.949585 6.213941 6.520886 5.514224 5.342675 0.000000 4.678378 2.949164 2.695350 3.527545 2.085750 6.846235 5.908452 8.272113 8.847768 9.257233 8.547665 6.848571 3.896212 4.530943 5.798929 4.648396 3.883838 5.010935 1.090893 2.169845 8.376083 8.948598 9.881160 9.361675 10.253728 9.105130 9.626715 8.394058 8.096112 4.364817 6.124664 3.972314 3.432000 3.788186 4.953135 5.908808 5.348333 4.967282 1.782624 0.000000 6.313487 4.785904 5.071942 5.003832 3.357164 8.546692 7.694368 10.089297 10.868769 10.845165 10.363535 8.630576 6.356073 6.186510 7.409159 6.404823 6.340962 7.450722 2.131182 1.093450 10.539558 10.933094 11.904252 10.912302 11.881605 10.497449 11.453860 10.016966 10.052381 6.699452 7.589271 5.704610 5.744251 6.211732 7.382423 8.385772 7.660023 7.374327 2.505547 2.505630 0.000000 5.338215 4.205278 4.662984 4.944548 2.657287 8.562487 8.056679 10.335382 10.896858 11.152881 10.787940 8.837493 5.780114 6.251866 7.333452 6.730636 5.827404 7.070136 2.155397 1.092459 10.505081 10.830308 11.969077 11.094193 12.205384 10.957019 11.876335 10.608023 10.436731 5.850204 7.334879 6.201669 5.070829 6.004466 6.788124 7.909745 7.261427 7.249363 3.075135 2.508369 1.773360 0.000000 5.365914 4.169845 5.000833 4.351287 2.661987 7.948465 7.588050 9.810195 10.543195 10.414728 10.333991 8.296543 6.355077 5.683003 6.698429 6.263794 6.715921 7.408223 2.155303 1.092388 10.323803 10.439841 11.611216 10.311433 11.492625 10.096680 11.421889 10.043921 10.153850 6.494173 6.647018 5.831592 6.176167 6.794717 7.753827 8.375160 7.383395 7.509808 2.505863 3.075744 1.773730 1.779791 0.000000 C13H23N2O3PS 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 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1987,.1448,2.4766;2.1573,-.2221,.5696;1.8251,.9858,-.4172;1.0688,-1.3627,.0902;3.4981,-.884,.0205;-2.4184,-.8997,1.033;-2.1581,-.3829,-1.2706;-4.3807,-.1364,-.214;-4.6295,1.0509,.7422;-5.2123,-1.3532,.2442;-4.82,.2635,-1.6299;-2.897,-.4947,-.1579;1.4953,2.3836,-.037;-.2864,-1.0624,.0151;-1.1193,-1.1844,1.1177;-.8535,-.6578,-1.1798;2.1528,3.2565,-1.0849;-.0126,2.5213,.0271;3.7132,-1.1559,-1.416;5.0377,-1.8673,-1.5407;-4.0354,1.9209,.4463;-4.3734,.7931,1.7717;-5.6861,1.3319,.7113;-4.9668,-1.6419,1.2677;-6.2768,-1.1057,.2036;-5.037,-2.2135,-.4089;-5.8858,.5081,-1.6161;-4.6673,-.5493,-2.3436;-4.2752,1.1389,-1.9895;1.9396,2.5619,.9435;-.7273,-1.5166,2.0729;-.2441,-.558,-2.0716;3.2328,3.0959,-1.0998;1.746,3.0387,-2.0759;1.9594,4.3071,-.8537;-.2673,3.5426,.3221;-.4399,1.8315,.7581;-.4576,2.3185,-.9498;2.8835,-1.7688,-1.7716;3.7096,-.1979,-1.9378;5.2291,-2.0783,-2.5964;5.8514,-1.2461,-1.1593;5.0247,-2.8137,-.9953; 0.4979170 0.1538906 0.1474128 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= 594 RedAO= T EigKep= 3.96D-06 NBF= 594 NBsUse= 594 1.00D-06 EigRej= -1.00D+00 NBFU= 594 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= 609 608 608 609 609 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1584.38375856774 -1584.38375857 1 1.579638236500e+03 -7.754649914769e+03 2.577085260928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245957080 LenY= 4245579470 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. PT987.700S 2023-11-28T14:17:19.000 -88.81815 -77.21500 -19.18044 -19.16657 -19.16243 -14.32720 -14.32676 -10.25545 -10.25039 -10.24070 -10.23226 -10.23045 -10.22926 -10.18812 -10.16119 -10.15879 -10.15741 -10.15271 -10.15210 -10.14888 -7.90620 -6.69483 -5.87076 -5.86282 -5.86258 -4.85723 -4.85696 -4.85503 -1.11343 -1.06181 -1.04562 -0.99834 -0.90016 -0.83233 -0.80443 -0.78277 -0.77194 -0.73489 -0.69397 -0.68957 -0.68202 -0.67318 -0.66609 -0.63749 -0.62736 -0.58579 -0.57026 -0.55091 -0.54553 -0.53573 -0.49949 -0.48519 -0.47776 -0.46668 -0.45450 -0.44861 -0.44277 -0.43832 -0.43566 -0.42524 -0.42252 -0.41555 -0.39630 -0.39315 -0.39041 -0.38437 -0.38207 -0.37762 -0.37649 -0.36682 -0.36024 -0.35948 -0.35783 -0.35274 -0.33758 -0.33342 -0.33130 -0.32914 -0.32722 -0.31582 -0.31313 -0.27548 -0.26436 -0.26055 -0.25324 -0.05596 -0.03612 -0.00291 0.00788 0.01235 0.02028 0.02506 0.02764 0.03159 0.03226 0.03555 0.03625 0.04314 0.04590 0.05023 0.05080 0.05308 0.05910 0.06038 0.06144 0.06606 0.06899 0.07357 0.07751 0.08032 0.08112 0.08456 0.08577 0.09209 0.09288 0.09566 0.09913 0.10270 0.10537 0.11268 0.11509 0.12009 0.12113 0.12148 0.12421 0.12645 0.13266 0.13343 0.13793 0.14104 0.14469 0.14840 0.15060 0.15283 0.15633 0.15703 0.16251 0.16832 0.16988 0.17178 0.17406 0.17857 0.18143 0.18786 0.19221 0.19624 0.19848 0.19992 0.20615 0.20670 0.20842 0.21013 0.21292 0.21908 0.21955 0.22092 0.22458 0.22720 0.22993 0.23408 0.23785 0.23961 0.24370 0.24611 0.24902 0.25136 0.25339 0.25618 0.25709 0.25849 0.26070 0.26604 0.26892 0.27098 0.27693 0.27893 0.28283 0.28451 0.28523 0.29326 0.29714 0.30108 0.30696 0.30926 0.30992 0.31738 0.32103 0.32667 0.32985 0.33163 0.33425 0.33971 0.34195 0.34299 0.34931 0.35066 0.35788 0.36766 0.36981 0.37170 0.37467 0.37774 0.38325 0.39103 0.39430 0.40365 0.40794 0.41459 0.41571 0.42293 0.42732 0.43157 0.43536 0.44313 0.45345 0.45959 0.46851 0.47787 0.48228 0.48593 0.50297 0.51189 0.51330 0.52716 0.53302 0.53688 0.54298 0.54749 0.55201 0.55754 0.56181 0.56351 0.56902 0.57785 0.58087 0.59152 0.59464 0.59863 0.60908 0.61431 0.62638 0.63467 0.63874 0.64032 0.64834 0.65626 0.65966 0.66153 0.66409 0.67196 0.67351 0.68336 0.68974 0.69583 0.70324 0.70514 0.70726 0.71352 0.72077 0.72427 0.72711 0.73189 0.73638 0.74187 0.74314 0.74737 0.75331 0.76074 0.76537 0.76872 0.77137 0.77819 0.78331 0.78625 0.79239 0.80405 0.82806 0.83005 0.84401 0.85123 0.85622 0.86849 0.87097 0.87313 0.88505 0.89371 0.90253 0.90593 0.91804 0.92456 0.93591 0.94493 0.95818 0.96127 0.96830 0.97496 0.98912 0.99503 1.00400 1.01770 1.02276 1.02529 1.03086 1.04586 1.04916 1.06486 1.07185 1.08770 1.10081 1.10786 1.11459 1.12787 1.13209 1.15682 1.15972 1.17586 1.18007 1.19424 1.20394 1.22295 1.22707 1.24345 1.25371 1.26149 1.26520 1.28241 1.28456 1.29402 1.30746 1.33858 1.34726 1.37698 1.37976 1.40185 1.42120 1.44018 1.44932 1.45416 1.45892 1.46485 1.47218 1.47563 1.47740 1.48301 1.48810 1.49989 1.50917 1.51998 1.52517 1.53265 1.53875 1.55093 1.55631 1.55991 1.56125 1.57271 1.57406 1.57840 1.58447 1.59866 1.60591 1.60779 1.61582 1.62616 1.63787 1.63928 1.64355 1.64938 1.64975 1.66157 1.66517 1.66896 1.67596 1.68293 1.68689 1.69268 1.70161 1.71033 1.72944 1.74260 1.75108 1.75990 1.76676 1.76901 1.77565 1.77760 1.78544 1.78995 1.80445 1.80793 1.81909 1.82886 1.83845 1.84004 1.84877 1.85875 1.86650 1.87488 1.88320 1.90939 1.93530 1.94921 1.95130 1.95949 1.97172 1.97712 1.98405 1.99585 2.00417 2.00965 2.03392 2.04409 2.04928 2.05808 2.06791 2.07783 2.09458 2.09972 2.11130 2.11448 2.12592 2.14338 2.15855 2.17049 2.18602 2.21188 2.22093 2.24252 2.25732 2.27259 2.28866 2.29177 2.31684 2.32379 2.33480 2.34211 2.34553 2.37067 2.38525 2.39465 2.41407 2.42151 2.44672 2.45587 2.46719 2.47562 2.47972 2.49333 2.51332 2.51470 2.52286 2.52863 2.53492 2.53819 2.54426 2.55075 2.55373 2.56225 2.57427 2.58126 2.59020 2.59100 2.60078 2.60818 2.61984 2.62501 2.63861 2.64659 2.65147 2.67059 2.67377 2.68849 2.69163 2.70587 2.71887 2.72421 2.75142 2.75965 2.76414 2.77978 2.78681 2.79300 2.80237 2.81164 2.81714 2.83262 2.83862 2.84961 2.86361 2.87377 2.88684 2.89365 2.91940 2.92219 2.93249 2.93746 2.94526 2.95859 2.97291 2.97333 2.99987 3.01487 3.02003 3.02686 3.05102 3.07129 3.08731 3.09436 3.11839 3.13696 3.16296 3.18660 3.18894 3.21659 3.23242 3.27474 3.29571 3.31401 3.33667 3.41007 3.42922 3.48288 3.48963 3.60115 3.64407 3.65781 3.70294 3.75799 3.77880 3.79569 3.79982 3.80743 3.81275 3.82114 3.82524 3.82826 3.83095 3.85378 3.85747 3.86700 3.87903 3.94434 3.96658 3.98528 3.99353 4.14229 4.15454 4.16127 4.20232 4.22731 4.28882 4.29765 4.30665 4.50407 4.52270 4.94918 5.02810 5.06604 5.09025 5.14203 5.15692 5.19624 5.34128 5.44516 5.49837 5.66964 7.25035 7.99304 13.95327 14.01771 14.05389 17.36998 17.38272 17.50652 23.73454 23.81825 23.82247 23.85958 23.89095 23.96868 23.97791 23.97862 23.98780 23.99199 24.00074 24.01331 24.08789 35.61895 35.69793 49.90696 49.90888 49.95547 163.37276 189.19302 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 S P O O O N N 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 H H H H H -0.168128 -0.295044 -0.087916 -0.191042 0.010070 -0.019125 -0.010882 0.505641 -0.598519 -0.563975 -0.629472 -0.623949 0.059611 0.232095 -0.156468 0.334892 -0.557528 -0.397003 -0.221101 -0.564506 0.153756 0.160255 0.157908 0.158440 0.155855 0.153348 0.155869 0.150391 0.150158 0.194532 0.196611 0.195051 0.167299 0.171465 0.172128 0.172552 0.182330 0.172842 0.209708 0.210053 0.172328 0.165248 0.164221 -0.00000 0.6702 2.4293 -5.6191 6.1583 -136.0088 -128.1480 -145.8464 -0.2942 -18.0590 3.5119 0.6589 8.5197 -9.1787 -0.2942 -18.0590 3.5119 20.4556 29.8735 -34.5010 29.1658 1.8982 -67.4515 21.3850 -8.5354 -10.1999 9.3192 -7660.3539 -1686.7178 -1397.0642 -93.3733 -232.7237 14.5432 7.2434 -124.4537 11.5792 -1609.3818 -1628.0340 -522.3737 68.6711 -24.6881 -26.1215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-322 APULGAR 2023-11-28T00:00:00.000 0 Wavefunction Tebupirimfos CONF450 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1584.3837586 RMSD=3.678e-09 Dipole=0.3524123,0.3357962,-2.3734698 Quadrupole=-0.2071272,7.7745472,-7.5674199,-2.253814,-12.8361429,1.3698395 PG=C01 [X(C13H23N2O3P1S1)] 0 2.2871425538 0.4210475212 2.3812370533 0 2.1265110662 -0.3819513935 0.6199044086 0 1.9714333065 0.5909878475 -0.6341513214 0 0.8481234943 -1.402230723 0.4193892393 0 3.3200058554 -1.3746373996 0.2627489644 0 -2.4816880039 -0.1399466719 1.182666165 0 -2.2089992165 -0.2453396876 -1.1744276881 0 -4.3254615067 0.6224773889 -0.2341178323 0 -4.3424333707 2.0297697356 0.4026519079 0 -5.3348339219 -0.2883898241 0.496327774 0 -4.7346617032 0.7381622305 -1.7095220088 0 -2.9217551645 0.0415041417 -0.0761843326 0 1.8923647824 2.07428531 -0.6080789443 0 -0.4392170228 -0.9030342183 0.2585577719 0 -1.2467071781 -0.6123936644 1.3483618324 0 -0.9666907128 -0.7079684291 -1.0050963475 0 2.6544983727 2.5441606923 -1.8290907921 0 0.4315420116 2.4775982151 -0.5962068463 0 3.4425494921 -2.0170875655 -1.062330877 0 4.6245929608 -2.9520305599 -0.9959305772 0 -3.6202667601 2.6887586334 -0.0887635561 0 -4.1018185926 1.9878843747 1.4667055332 0 -5.3374352159 2.4703764727 0.2927306741 0 -5.1100679536 -0.3594582866 1.5619219969 0 -6.3435790073 0.1192662851 0.3850072958 0 -5.326239619 -1.2975836047 0.0734553672 0 -5.7434147982 1.1564121076 -1.7674077511 0 -4.7421505242 -0.2364056611 -2.2029490936 0 -4.0620543395 1.3954800399 -2.2646244325 0 2.3900578415 2.4054068513 0.3047469646 0 -0.8869211628 -0.7663560297 2.3600340141 0 -0.3767598167 -0.9309850815 -1.8875881966 0 3.6913215508 2.2034880344 -1.7925056815 0 2.1868579889 2.1663817072 -2.7421519166 0 2.6470980513 3.6366096737 -1.8618251338 0 0.3607735314 3.5678917592 -0.5606767509 0 -0.0827524865 2.0672791266 0.2754651303 0 -0.0707947149 2.12410609 -1.4996229159 0 2.5113701934 -2.5473934931 -1.2679055716 0 3.5835767783 -1.2268098535 -1.800992457 0 4.7456096785 -3.4404957865 -1.9666975944 0 5.5421880588 -2.4048952892 -0.7676149371 0 4.4699225681 -3.7227664279 -0.2374093177 Gaussian 16 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C13H23N2O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2871,.421,2.3812;2.1265,-.382,.6199;1.9714,.591,-.6342;.8481,-1.4022,.4194;3.32,-1.3746,.2627;-2.4817,-.1399,1.1827;-2.209,-.2453,-1.1744;-4.3255,.6225,-.2341;-4.3424,2.0298,.4027;-5.3348,-.2884,.4963;-4.7347,.7382,-1.7095;-2.9218,.0415,-.0762;1.8924,2.0743,-.6081;-.4392,-.903,.2586;-1.2467,-.6124,1.3484;-.9667,-.708,-1.0051;2.6545,2.5442,-1.8291;.4315,2.4776,-.5962;3.4425,-2.0171,-1.0623;4.6246,-2.952,-.9959;-3.6203,2.6888,-.0888;-4.1018,1.9879,1.4667;-5.3374,2.4704,.2927;-5.1101,-.3595,1.5619;-6.3436,.1193,.385;-5.3262,-1.2976,.0735;-5.7434,1.1564,-1.7674;-4.7422,-.2364,-2.2029;-4.0621,1.3955,-2.2646;2.3901,2.4054,.3047;-.8869,-.7664,2.36;-.3768,-.931,-1.8876;3.6913,2.2035,-1.7925;2.1869,2.1664,-2.7422;2.6471,3.6366,-1.8618;.3608,3.5679,-.5607;-.0828,2.0673,.2755;-.0708,2.1241,-1.4996;2.5114,-2.5474,-1.2679;3.5836,-1.2268,-1.801;4.7456,-3.4405,-1.9667;5.5422,-2.4049,-.7676;4.4699,-3.7228,-.2374; oldchk=/home/apulgar/almacen/pesticidas/G1/Tebupirimfos/gaussian/water/CONF450/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Tebupirimfos CONF450 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 31 16 16 16 14 14 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 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 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 614 A 594 A 594 932 614 85 85 2013.5817659090 43 43 43 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 -0.0491760447 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.942396 0.000000 3.036630 1.594778 0.000000 3.040389 1.647863 2.518867 0.000000 2.962985 1.592927 2.546912 2.476994 0.000000 4.949043 4.648738 4.864708 3.641922 6.002530 0.000000 5.770798 4.694139 4.297366 3.636571 5.823288 2.375154 0.000000 7.113873 6.585300 6.309667 5.593970 7.917608 2.447053 2.473197 0.000000 7.103102 6.907303 6.558198 6.222603 8.385853 2.962847 3.494974 1.544744 0.000000 7.883572 7.462955 7.445323 6.282955 8.725866 2.938288 3.544590 1.543393 2.523390 0.000000 8.132688 7.331887 6.793364 6.346734 8.557537 3.769843 2.762711 1.535463 2.506665 2.505951 0.000000 5.771966 5.113594 4.955457 4.067179 6.409361 1.345841 1.340313 1.527372 2.490143 2.501909 2.537667 0.000000 3.438758 2.756060 1.485632 3.772571 3.832958 5.219380 4.745798 6.396011 6.316349 7.683381 6.849517 5.252700 0.000000 3.700270 2.642926 2.973259 1.390075 3.788692 2.368115 2.370261 4.203904 4.884383 4.939776 5.001771 2.677163 3.879660 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0.000000 8.138989 7.528644 7.571224 6.184932 8.648661 3.265264 3.518752 2.186960 3.485330 1.094243 2.770060 2.756283 7.996389 4.906416 4.328678 4.529524 9.059297 6.917550 8.871266 10.143956 4.339076 3.772884 3.774352 1.772665 1.771866 0.000000 9.068730 8.366693 7.818111 7.401156 9.626699 4.585013 3.848198 2.155610 2.726658 2.716411 1.093557 3.473474 7.777639 6.039898 5.749528 5.184026 8.512027 6.422409 9.744238 11.179001 3.110256 3.720977 2.476993 3.712604 2.463485 3.095950 0.000000 8.417718 7.427530 6.943912 6.283866 8.507268 4.072025 2.734007 2.188060 3.476274 2.764068 1.092387 2.813219 7.204144 5.001864 4.997129 3.988900 7.910862 6.059252 8.453470 9.826871 3.779549 4.338647 3.729538 3.784806 3.064081 2.578619 1.769793 0.000000 7.927537 7.055360 6.301478 6.256274 8.279854 4.091321 2.704558 2.188578 2.755957 3.475377 1.092065 2.814747 6.217719 4.977406 5.001140 3.948694 6.827975 4.913960 8.331279 9.796340 2.569458 3.778273 3.053206 4.338271 3.722180 3.783831 1.769562 1.769007 0.000000 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5.827404 7.070136 2.155397 1.092459 10.505081 10.830308 11.969077 11.094193 12.205384 10.957019 11.876335 10.608023 10.436731 5.850204 7.334879 6.201669 5.070829 6.004466 6.788124 7.909745 7.261427 7.249363 3.075135 2.508369 1.773360 0.000000 5.365914 4.169845 5.000833 4.351287 2.661987 7.948465 7.588050 9.810195 10.543195 10.414728 10.333991 8.296543 6.355077 5.683003 6.698429 6.263794 6.715921 7.408223 2.155303 1.092388 10.323803 10.439841 11.611216 10.311433 11.492625 10.096680 11.421889 10.043921 10.153850 6.494173 6.647018 5.831592 6.176167 6.794717 7.753827 8.375160 7.383395 7.509808 2.505863 3.075744 1.773730 1.779791 0.000000 C13H23N2O3PS 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 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1987,.1448,2.4766;2.1573,-.2221,.5696;1.8251,.9858,-.4172;1.0688,-1.3627,.0902;3.4981,-.884,.0205;-2.4184,-.8997,1.033;-2.1581,-.3829,-1.2706;-4.3807,-.1364,-.214;-4.6295,1.0509,.7422;-5.2123,-1.3532,.2442;-4.82,.2635,-1.6299;-2.897,-.4947,-.1579;1.4953,2.3836,-.037;-.2864,-1.0624,.0151;-1.1193,-1.1844,1.1177;-.8535,-.6578,-1.1798;2.1528,3.2565,-1.0849;-.0126,2.5213,.0271;3.7132,-1.1559,-1.416;5.0377,-1.8673,-1.5407;-4.0354,1.9209,.4463;-4.3734,.7931,1.7717;-5.6861,1.3319,.7113;-4.9668,-1.6419,1.2677;-6.2768,-1.1057,.2036;-5.037,-2.2135,-.4089;-5.8858,.5081,-1.6161;-4.6673,-.5493,-2.3436;-4.2752,1.1389,-1.9895;1.9396,2.5619,.9435;-.7273,-1.5166,2.0729;-.2441,-.558,-2.0716;3.2328,3.0959,-1.0998;1.746,3.0387,-2.0759;1.9594,4.3071,-.8537;-.2673,3.5426,.3221;-.4399,1.8315,.7581;-.4576,2.3185,-.9498;2.8835,-1.7688,-1.7716;3.7096,-.1979,-1.9378;5.2291,-2.0783,-2.5964;5.8514,-1.2461,-1.1593;5.0247,-2.8137,-.9953; 0.4979170 0.1538906 0.1474128 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= 594 RedAO= T EigKep= 3.96D-06 NBF= 594 NBsUse= 594 1.00D-06 EigRej= -1.00D+00 NBFU= 594 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= 609 608 608 609 609 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1584.38375856774 -1584.38375857 1 1.579638236500e+03 -7.754649914769e+03 2.577085260928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245957080 LenY= 4245579470 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 4.1431 299.26 0.0060 0.000 83 86 -0.42227 84 86 -0.12270 85 86 0.55092 -1584.23150396 2 Singlet-A 4.6895 264.39 0.0009 0.000 83 87 -0.41733 84 87 -0.12370 85 87 0.55127 3 Singlet-A 4.8597 255.13 0.0043 0.000 83 86 0.46614 84 86 0.30733 85 86 0.42893 4 Singlet-A 4.9360 251.19 0.0222 0.000 83 86 -0.31387 84 86 0.62324 85 86 -0.10331 5 Singlet-A 5.2917 234.30 0.0415 0.000 79 87 -0.18308 82 86 0.64705 83 87 -0.13888 6 Singlet-A 5.3966 229.74 0.0388 0.000 82 86 0.11514 83 87 0.48446 84 87 0.23207 85 87 0.42785 7 Singlet-A 5.4589 227.12 0.0050 0.000 82 86 -0.11077 83 87 -0.24260 84 87 0.64620 8 Singlet-A 5.8605 211.56 0.0003 0.000 80 86 0.21989 81 86 0.65285 9 Singlet-A 5.9658 207.82 0.1078 0.000 82 87 0.22251 83 88 0.21034 85 88 0.58314 85 89 0.14064 10 Singlet-A 6.0184 206.01 0.3113 0.000 79 86 0.13536 82 87 0.63372 85 88 -0.20251 PT42985.300S 2023-11-28T14:47:38.000 -88.81815 -77.21500 -19.18044 -19.16657 -19.16243 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1.64938 1.64975 1.66157 1.66517 1.66896 1.67596 1.68293 1.68689 1.69268 1.70161 1.71033 1.72944 1.74260 1.75108 1.75990 1.76676 1.76901 1.77565 1.77760 1.78544 1.78995 1.80445 1.80793 1.81909 1.82886 1.83845 1.84004 1.84877 1.85875 1.86650 1.87488 1.88320 1.90939 1.93530 1.94921 1.95130 1.95949 1.97172 1.97712 1.98405 1.99585 2.00417 2.00965 2.03392 2.04409 2.04928 2.05808 2.06791 2.07783 2.09458 2.09972 2.11130 2.11448 2.12592 2.14338 2.15855 2.17049 2.18602 2.21188 2.22093 2.24252 2.25732 2.27259 2.28866 2.29177 2.31684 2.32379 2.33480 2.34211 2.34553 2.37067 2.38525 2.39465 2.41407 2.42151 2.44672 2.45587 2.46719 2.47562 2.47972 2.49333 2.51332 2.51470 2.52286 2.52863 2.53492 2.53819 2.54426 2.55075 2.55373 2.56225 2.57427 2.58126 2.59020 2.59100 2.60078 2.60818 2.61984 2.62501 2.63861 2.64659 2.65147 2.67059 2.67377 2.68849 2.69163 2.70587 2.71887 2.72421 2.75142 2.75965 2.76414 2.77978 2.78681 2.79300 2.80237 2.81164 2.81714 2.83262 2.83862 2.84961 2.86361 2.87377 2.88684 2.89365 2.91940 2.92219 2.93249 2.93746 2.94526 2.95859 2.97291 2.97333 2.99987 3.01487 3.02003 3.02686 3.05102 3.07129 3.08731 3.09436 3.11839 3.13696 3.16296 3.18660 3.18894 3.21659 3.23242 3.27474 3.29571 3.31401 3.33667 3.41007 3.42922 3.48288 3.48963 3.60115 3.64407 3.65781 3.70294 3.75799 3.77880 3.79569 3.79982 3.80743 3.81275 3.82114 3.82524 3.82826 3.83095 3.85378 3.85747 3.86700 3.87903 3.94434 3.96658 3.98528 3.99353 4.14229 4.15454 4.16127 4.20232 4.22731 4.28882 4.29765 4.30665 4.50407 4.52270 4.94918 5.02810 5.06604 5.09025 5.14203 5.15692 5.19624 5.34128 5.44516 5.49837 5.66964 7.25035 7.99304 13.95327 14.01771 14.05389 17.36998 17.38272 17.50652 23.73454 23.81825 23.82247 23.85958 23.89095 23.96868 23.97791 23.97862 23.98780 23.99199 24.00074 24.01331 24.08789 35.61895 35.69793 49.90696 49.90888 49.95547 163.37276 189.19302 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 S P O O O N N 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 H H H H H -0.168128 -0.295044 -0.087916 -0.191042 0.010070 -0.019125 -0.010882 0.505641 -0.598519 -0.563975 -0.629472 -0.623949 0.059611 0.232095 -0.156468 0.334892 -0.557528 -0.397003 -0.221101 -0.564506 0.153756 0.160255 0.157908 0.158440 0.155855 0.153348 0.155869 0.150391 0.150158 0.194532 0.196611 0.195051 0.167299 0.171465 0.172128 0.172552 0.182330 0.172842 0.209708 0.210053 0.172328 0.165248 0.164221 -0.00000 0.6702 2.4293 -5.6191 6.1583 -136.0088 -128.1480 -145.8464 -0.2942 -18.0590 3.5119 0.6589 8.5197 -9.1787 -0.2942 -18.0590 3.5119 20.4556 29.8735 -34.5010 29.1658 1.8982 -67.4515 21.3850 -8.5354 -10.1999 9.3192 -7660.3539 -1686.7178 -1397.0642 -93.3733 -232.7237 14.5432 7.2434 -124.4537 11.5792 -1609.3818 -1628.0340 -522.3737 68.6711 -24.6881 -26.1215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-322 APULGAR 2023-11-28T00:00:00.000 0 Electronic spectrum Tebupirimfos CONF450 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1584.3837586 RMSD=3.765e-09 PG=C01 [X(C13H23N2O3P1S1)] 0 2.2871425538 0.4210475212 2.3812370533 0 2.1265110662 -0.3819513935 0.6199044086 0 1.9714333065 0.5909878475 -0.6341513214 0 0.8481234943 -1.402230723 0.4193892393 0 3.3200058554 -1.3746373996 0.2627489644 0 -2.4816880039 -0.1399466719 1.182666165 0 -2.2089992165 -0.2453396876 -1.1744276881 0 -4.3254615067 0.6224773889 -0.2341178323 0 -4.3424333707 2.0297697356 0.4026519079 0 -5.3348339219 -0.2883898241 0.496327774 0 -4.7346617032 0.7381622305 -1.7095220088 0 -2.9217551645 0.0415041417 -0.0761843326 0 1.8923647824 2.07428531 -0.6080789443 0 -0.4392170228 -0.9030342183 0.2585577719 0 -1.2467071781 -0.6123936644 1.3483618324 0 -0.9666907128 -0.7079684291 -1.0050963475 0 2.6544983727 2.5441606923 -1.8290907921 0 0.4315420116 2.4775982151 -0.5962068463 0 3.4425494921 -2.0170875655 -1.062330877 0 4.6245929608 -2.9520305599 -0.9959305772 0 -3.6202667601 2.6887586334 -0.0887635561 0 -4.1018185926 1.9878843747 1.4667055332 0 -5.3374352159 2.4703764727 0.2927306741 0 -5.1100679536 -0.3594582866 1.5619219969 0 -6.3435790073 0.1192662851 0.3850072958 0 -5.326239619 -1.2975836047 0.0734553672 0 -5.7434147982 1.1564121076 -1.7674077511 0 -4.7421505242 -0.2364056611 -2.2029490936 0 -4.0620543395 1.3954800399 -2.2646244325 0 2.3900578415 2.4054068513 0.3047469646 0 -0.8869211628 -0.7663560297 2.3600340141 0 -0.3767598167 -0.9309850815 -1.8875881966 0 3.6913215508 2.2034880344 -1.7925056815 0 2.1868579889 2.1663817072 -2.7421519166 0 2.6470980513 3.6366096737 -1.8618251338 0 0.3607735314 3.5678917592 -0.5606767509 0 -0.0827524865 2.0672791266 0.2754651303 0 -0.0707947149 2.12410609 -1.4996229159 0 2.5113701934 -2.5473934931 -1.2679055716 0 3.5835767783 -1.2268098535 -1.800992457 0 4.7456096785 -3.4404957865 -1.9666975944 0 5.5421880588 -2.4048952892 -0.7676149371 0 4.4699225681 -3.7227664279 -0.2374093177 Gaussian 16 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C13H23N2O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2871,.421,2.3812;2.1265,-.382,.6199;1.9714,.591,-.6342;.8481,-1.4022,.4194;3.32,-1.3746,.2627;-2.4817,-.1399,1.1827;-2.209,-.2453,-1.1744;-4.3255,.6225,-.2341;-4.3424,2.0298,.4027;-5.3348,-.2884,.4963;-4.7347,.7382,-1.7095;-2.9218,.0415,-.0762;1.8924,2.0743,-.6081;-.4392,-.903,.2586;-1.2467,-.6124,1.3484;-.9667,-.708,-1.0051;2.6545,2.5442,-1.8291;.4315,2.4776,-.5962;3.4425,-2.0171,-1.0623;4.6246,-2.952,-.9959;-3.6203,2.6888,-.0888;-4.1018,1.9879,1.4667;-5.3374,2.4704,.2927;-5.1101,-.3595,1.5619;-6.3436,.1193,.385;-5.3262,-1.2976,.0735;-5.7434,1.1564,-1.7674;-4.7422,-.2364,-2.2029;-4.0621,1.3955,-2.2646;2.3901,2.4054,.3047;-.8869,-.7664,2.36;-.3768,-.931,-1.8876;3.6913,2.2035,-1.7925;2.1869,2.1664,-2.7422;2.6471,3.6366,-1.8618;.3608,3.5679,-.5607;-.0828,2.0673,.2755;-.0708,2.1241,-1.4996;2.5114,-2.5474,-1.2679;3.5836,-1.2268,-1.801;4.7456,-3.4405,-1.9667;5.5422,-2.4049,-.7676;4.4699,-3.7228,-.2374; oldchk=/home/apulgar/almacen/pesticidas/G1/Tebupirimfos/gaussian/water/CONF450/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tebupirimfos CONF450 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 31 16 16 16 14 14 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 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 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 1123 A 1003 A 1003 1441 1123 85 85 2013.5817659090 43 43 43 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 -0.0491760447 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.942396 0.000000 3.036630 1.594778 0.000000 3.040389 1.647863 2.518867 0.000000 2.962985 1.592927 2.546912 2.476994 0.000000 4.949043 4.648738 4.864708 3.641922 6.002530 0.000000 5.770798 4.694139 4.297366 3.636571 5.823288 2.375154 0.000000 7.113873 6.585300 6.309667 5.593970 7.917608 2.447053 2.473197 0.000000 7.103102 6.907303 6.558198 6.222603 8.385853 2.962847 3.494974 1.544744 0.000000 7.883572 7.462955 7.445323 6.282955 8.725866 2.938288 3.544590 1.543393 2.523390 0.000000 8.132688 7.331887 6.793364 6.346734 8.557537 3.769843 2.762711 1.535463 2.506665 2.505951 0.000000 5.771966 5.113594 4.955457 4.067179 6.409361 1.345841 1.340313 1.527372 2.490143 2.501909 2.537667 0.000000 3.438758 2.756060 1.485632 3.772571 3.832958 5.219380 4.745798 6.396011 6.316349 7.683381 6.849517 5.252700 0.000000 3.700270 2.642926 2.973259 1.390075 3.788692 2.368115 2.370261 4.203904 4.884383 4.939776 5.001771 2.677163 3.879660 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0.000000 8.138989 7.528644 7.571224 6.184932 8.648661 3.265264 3.518752 2.186960 3.485330 1.094243 2.770060 2.756283 7.996389 4.906416 4.328678 4.529524 9.059297 6.917550 8.871266 10.143956 4.339076 3.772884 3.774352 1.772665 1.771866 0.000000 9.068730 8.366693 7.818111 7.401156 9.626699 4.585013 3.848198 2.155610 2.726658 2.716411 1.093557 3.473474 7.777639 6.039898 5.749528 5.184026 8.512027 6.422409 9.744238 11.179001 3.110256 3.720977 2.476993 3.712604 2.463485 3.095950 0.000000 8.417718 7.427530 6.943912 6.283866 8.507268 4.072025 2.734007 2.188060 3.476274 2.764068 1.092387 2.813219 7.204144 5.001864 4.997129 3.988900 7.910862 6.059252 8.453470 9.826871 3.779549 4.338647 3.729538 3.784806 3.064081 2.578619 1.769793 0.000000 7.927537 7.055360 6.301478 6.256274 8.279854 4.091321 2.704558 2.188578 2.755957 3.475377 1.092065 2.814747 6.217719 4.977406 5.001140 3.948694 6.827975 4.913960 8.331279 9.796340 2.569458 3.778273 3.053206 4.338271 3.722180 3.783831 1.769562 1.769007 0.000000 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5.827404 7.070136 2.155397 1.092459 10.505081 10.830308 11.969077 11.094193 12.205384 10.957019 11.876335 10.608023 10.436731 5.850204 7.334879 6.201669 5.070829 6.004466 6.788124 7.909745 7.261427 7.249363 3.075135 2.508369 1.773360 0.000000 5.365914 4.169845 5.000833 4.351287 2.661987 7.948465 7.588050 9.810195 10.543195 10.414728 10.333991 8.296543 6.355077 5.683003 6.698429 6.263794 6.715921 7.408223 2.155303 1.092388 10.323803 10.439841 11.611216 10.311433 11.492625 10.096680 11.421889 10.043921 10.153850 6.494173 6.647018 5.831592 6.176167 6.794717 7.753827 8.375160 7.383395 7.509808 2.505863 3.075744 1.773730 1.779791 0.000000 C13H23N2O3PS 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 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1987,.1448,2.4766;2.1573,-.2221,.5696;1.8251,.9858,-.4172;1.0688,-1.3627,.0902;3.4981,-.884,.0205;-2.4184,-.8997,1.033;-2.1581,-.3829,-1.2706;-4.3807,-.1364,-.214;-4.6295,1.0509,.7422;-5.2123,-1.3532,.2442;-4.82,.2635,-1.6299;-2.897,-.4947,-.1579;1.4953,2.3836,-.037;-.2864,-1.0624,.0151;-1.1193,-1.1844,1.1177;-.8535,-.6578,-1.1798;2.1528,3.2565,-1.0849;-.0126,2.5213,.0271;3.7132,-1.1559,-1.416;5.0377,-1.8673,-1.5407;-4.0354,1.9209,.4463;-4.3734,.7931,1.7717;-5.6861,1.3319,.7113;-4.9668,-1.6419,1.2677;-6.2768,-1.1057,.2036;-5.037,-2.2135,-.4089;-5.8858,.5081,-1.6161;-4.6673,-.5493,-2.3436;-4.2752,1.1389,-1.9895;1.9396,2.5619,.9435;-.7273,-1.5166,2.0729;-.2441,-.558,-2.0716;3.2328,3.0959,-1.0998;1.746,3.0387,-2.0759;1.9594,4.3071,-.8537;-.2673,3.5426,.3221;-.4399,1.8315,.7581;-.4576,2.3185,-.9498;2.8835,-1.7688,-1.7716;3.7096,-.1979,-1.9378;5.2291,-2.0783,-2.5964;5.8514,-1.2461,-1.1593;5.0247,-2.8137,-.9953; 0.4979170 0.1538906 0.1474128 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= 1003 RedAO= T EigKep= 2.64D-06 NBF= 1003 NBsUse= 1003 1.00D-06 EigRej= -1.00D+00 NBFU= 1003 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= 1107 1107 1107 1107 1107 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1584.38979068007 -1584.47658004803 -0.086789367967 -1584.47462115079 0.001958897243 -1584.47872005907 -0.004098908280 -1584.47875646124 -0.000036402170 -1584.47876038496 -0.000003923717 -1584.47876139144 -0.000001006481 -1584.47876143306 -0.000000041624 -1584.47876143538 -0.000000002316 -1584.47876143586 -0.000000000484 -1584.47876143605 -0.000000000187 -1584.47876144 11 1.579315203229e+03 -7.755075114746e+03 2.577738491308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244173052 LenY= 4242910800 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.07234 0.07571 0.07831 0.07923 0.08254 0.08397 0.09042 0.09139 0.09376 0.09712 0.10153 0.10391 0.11038 0.11166 0.11700 0.11801 0.12016 0.12191 0.12435 0.12976 0.13067 0.13537 0.13824 0.14170 0.14491 0.14792 0.15009 0.15274 0.15355 0.15824 0.16407 0.16497 0.16820 0.16996 0.17438 0.17681 0.18219 0.18645 0.19193 0.19318 0.19474 0.19946 0.20131 0.20269 0.20451 0.20633 0.21165 0.21297 0.21416 0.21741 0.21930 0.22261 0.22470 0.23116 0.23162 0.23261 0.23545 0.24121 0.24381 0.24476 0.24595 0.24695 0.25057 0.25169 0.25575 0.25869 0.25885 0.26614 0.26707 0.26731 0.26880 0.27165 0.27854 0.28149 0.28444 0.28580 0.28956 0.29278 0.30029 0.30191 0.30577 0.30608 0.31178 0.31231 0.31730 0.32122 0.32566 0.32699 0.33066 0.33336 0.33460 0.33985 0.34284 0.34519 0.34887 0.35358 0.35528 0.35579 0.35917 0.35960 0.36866 0.37137 0.37578 0.37783 0.37852 0.38583 0.38946 0.39258 0.39634 0.39859 0.40366 0.40546 0.41098 0.41783 0.42198 0.42504 0.42860 0.43078 0.43793 0.44348 0.44727 0.45051 0.45439 0.46154 0.46245 0.46594 0.47053 0.47488 0.48326 0.48798 0.49201 0.49746 0.50361 0.50584 0.51109 0.51463 0.51928 0.52441 0.52706 0.53177 0.53338 0.54100 0.54277 0.54359 0.55054 0.55444 0.55872 0.56176 0.56660 0.56705 0.57193 0.57754 0.58116 0.58281 0.59073 0.59256 0.59518 0.59709 0.60247 0.60925 0.60989 0.61334 0.61556 0.62039 0.62209 0.62844 0.63040 0.63727 0.64055 0.64276 0.64790 0.65029 0.65286 0.66152 0.66526 0.66841 0.67624 0.67963 0.68207 0.68824 0.69332 0.69621 0.69958 0.70128 0.70703 0.71230 0.71586 0.71855 0.72172 0.72274 0.72781 0.73892 0.73991 0.74294 0.75042 0.75219 0.75681 0.76115 0.76236 0.77228 0.77358 0.77534 0.78942 0.79411 0.79789 0.80215 0.80706 0.81074 0.81271 0.81598 0.82604 0.82907 0.83204 0.83893 0.84063 0.84450 0.84887 0.85354 0.86240 0.86713 0.87012 0.87521 0.87985 0.88164 0.89554 0.89754 0.90204 0.90539 0.91169 0.91413 0.91540 0.92392 0.92922 0.94371 0.94552 0.95703 0.96100 0.96488 0.97272 0.97642 0.98575 0.99225 0.99945 1.00005 1.00154 1.00829 1.01245 1.02201 1.02442 1.03110 1.03633 1.04539 1.04774 1.05339 1.05851 1.06488 1.06906 1.07319 1.07741 1.08288 1.08951 1.09336 1.09390 1.10780 1.10953 1.11400 1.11711 1.11865 1.12599 1.13374 1.13687 1.14039 1.14379 1.14647 1.15344 1.15711 1.16593 1.16957 1.17037 1.17475 1.18087 1.18462 1.18589 1.19052 1.19528 1.20074 1.20410 1.21416 1.21841 1.22014 1.22783 1.22917 1.23087 1.23837 1.24363 1.25259 1.25354 1.25744 1.26804 1.27011 1.27901 1.28238 1.28608 1.29219 1.29799 1.29938 1.30383 1.30677 1.31103 1.31684 1.32272 1.32925 1.33469 1.33964 1.34575 1.35504 1.35951 1.36192 1.36899 1.37130 1.37570 1.38340 1.39331 1.39533 1.40060 1.40386 1.40413 1.40800 1.42039 1.42307 1.42836 1.42869 1.44127 1.44767 1.45185 1.45467 1.45575 1.45986 1.47387 1.47507 1.47845 1.48748 1.49270 1.49557 1.50679 1.51184 1.51309 1.51601 1.52012 1.52479 1.52867 1.53905 1.54401 1.54542 1.55224 1.55698 1.56398 1.56947 1.57242 1.58083 1.58699 1.59082 1.60562 1.60766 1.61386 1.61916 1.63143 1.64131 1.64481 1.64712 1.65360 1.66228 1.67964 1.68597 1.69253 1.69709 1.70845 1.71578 1.72273 1.73833 1.74506 1.75819 1.76454 1.76733 1.77097 1.78959 1.79351 1.79725 1.80391 1.80655 1.81652 1.82193 1.83563 1.85255 1.85660 1.86488 1.86953 1.88085 1.88517 1.89486 1.90754 1.91562 1.91876 1.92383 1.92913 1.93720 1.94727 1.95550 1.96389 1.97201 1.98518 1.99144 1.99878 2.01308 2.02254 2.02625 2.03864 2.05508 2.06467 2.07322 2.08295 2.09134 2.09558 2.10345 2.10919 2.11794 2.12548 2.13220 2.13678 2.13942 2.14596 2.15370 2.16102 2.17269 2.18536 2.18599 2.19164 2.19701 2.20429 2.20921 2.22419 2.22620 2.23143 2.24167 2.25340 2.27064 2.27843 2.29201 2.30262 2.31792 2.32411 2.33268 2.33909 2.35279 2.36136 2.37134 2.38039 2.39902 2.40596 2.42794 2.43719 2.46058 2.47262 2.48125 2.49360 2.50419 2.50787 2.52094 2.55120 2.55785 2.56763 2.59355 2.61458 2.62036 2.63487 2.66863 2.68526 2.69275 2.71457 2.76413 2.78536 2.79082 2.80177 2.81198 2.81443 2.81930 2.82417 2.83054 2.84903 2.85679 2.85794 2.88145 2.88465 2.88536 2.89163 2.90170 2.91734 2.91945 2.92368 2.93537 2.94509 2.95820 2.96696 2.97025 2.97345 2.98751 2.99075 3.00012 3.00241 3.00984 3.01453 3.02460 3.02955 3.03161 3.03945 3.05168 3.06121 3.06728 3.07918 3.08571 3.10473 3.10887 3.11655 3.12665 3.13105 3.13640 3.14644 3.15417 3.16230 3.17774 3.18049 3.18542 3.18909 3.19620 3.21044 3.22348 3.23405 3.23842 3.24339 3.25067 3.25728 3.26718 3.27143 3.27822 3.28138 3.28868 3.29004 3.29865 3.31174 3.31506 3.31881 3.32494 3.33173 3.33813 3.34429 3.35154 3.36266 3.36822 3.37442 3.38446 3.39322 3.41339 3.41783 3.42291 3.43938 3.44498 3.45049 3.45965 3.47309 3.48236 3.51348 3.52684 3.53765 3.55725 3.55819 3.56849 3.57052 3.58507 3.60154 3.61035 3.61473 3.62686 3.63838 3.65551 3.65600 3.67201 3.68414 3.69288 3.69716 3.70484 3.71784 3.73991 3.75445 3.76706 3.77516 3.78407 3.80026 3.81768 3.82198 3.83542 3.85475 3.86096 3.86735 3.87865 3.88461 3.89386 3.91256 3.92044 3.92545 3.93761 3.93802 3.94218 3.95482 3.96922 3.97379 3.98643 3.98987 4.01233 4.02555 4.04277 4.05368 4.06904 4.08353 4.09064 4.13049 4.14556 4.14876 4.15350 4.17585 4.19820 4.20883 4.22312 4.22843 4.24659 4.25383 4.26916 4.27741 4.29825 4.30306 4.31113 4.31596 4.32302 4.32509 4.32914 4.33095 4.33978 4.34701 4.35051 4.35997 4.36876 4.37224 4.37251 4.37538 4.38099 4.38691 4.40305 4.40494 4.41143 4.41400 4.41819 4.42524 4.43133 4.43691 4.45918 4.47267 4.47892 4.49605 4.50460 4.50898 4.51870 4.53061 4.54560 4.55640 4.55709 4.55884 4.56261 4.56435 4.57654 4.58170 4.58619 4.58964 4.59908 4.61956 4.62706 4.63484 4.64249 4.64493 4.65440 4.67180 4.68037 4.68587 4.69596 4.70232 4.72372 4.73377 4.74577 4.75281 4.77289 4.78186 4.79091 4.79982 4.81170 4.83013 4.84445 4.84531 4.85578 4.87869 4.90323 4.91361 4.92763 4.94055 4.95443 4.96913 5.02751 5.11194 5.12036 5.13061 5.13808 5.15680 5.18057 5.21544 5.22946 5.24181 5.26877 5.28834 5.29895 5.32656 5.34191 5.38383 5.39413 5.42840 5.44419 5.45484 5.46643 5.47476 5.47918 5.49925 5.51176 5.52066 5.54352 5.56514 5.59034 5.61184 5.62764 5.64738 5.68862 5.73220 5.75304 5.76080 5.76801 5.77632 5.79031 5.79691 5.80964 5.81127 5.81572 5.82772 5.83145 5.83775 5.84367 5.86237 5.86473 5.89948 5.90626 5.93498 5.94351 5.95899 5.96297 6.02278 6.04325 6.26188 6.30313 6.30968 6.33832 6.41139 6.49390 6.75163 7.00370 7.13308 7.18371 7.21079 7.21670 7.21905 7.23804 7.25588 7.26902 7.27282 7.29156 7.29946 7.31810 7.32040 7.33973 7.35434 7.35770 7.39901 7.41314 7.42059 7.42751 7.43472 7.47205 7.49214 7.52084 7.53630 7.58818 7.60906 7.65010 7.66179 7.66787 7.70091 7.70885 7.75380 7.77854 7.78622 7.79328 7.87540 7.88325 7.91399 7.92478 7.96203 7.98012 7.99728 8.00874 8.01495 8.03907 8.06987 8.11383 8.13355 8.17379 8.19607 8.21637 8.22418 8.24550 8.25027 8.30821 8.35818 8.37363 8.38254 8.38766 8.48890 8.49695 8.52298 8.54267 8.69490 8.75119 8.82544 10.38898 10.43371 10.51913 10.56176 10.71367 10.73349 11.07124 11.13838 11.27449 11.74034 14.24277 14.33313 14.34217 14.39163 14.41788 14.42833 14.44064 14.45701 14.46619 14.48833 14.61141 14.63126 14.68258 14.78048 14.85080 14.88992 14.91073 15.03646 17.49407 17.54905 17.85171 24.22126 24.23000 24.28183 24.39206 24.44105 24.44433 24.51883 24.52886 24.54094 24.56344 25.09767 25.22681 25.61070 36.29081 36.36664 50.18772 50.20704 50.24838 164.39915 189.40788 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 S P O O O N N 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 H H H H H -0.778385 1.026416 -0.525842 -0.790840 -0.522898 -0.977659 -0.901326 -0.394833 -0.489643 -0.452965 -0.272254 0.844031 0.426730 1.019760 0.155005 0.224848 -0.500593 -0.623910 0.164923 -0.551825 0.166853 0.164150 0.158751 0.166364 0.159470 0.156134 0.150374 0.154136 0.156970 0.173881 0.196599 0.193883 0.151320 0.172518 0.165991 0.173807 0.185350 0.182480 0.202785 0.204569 0.163307 0.160936 0.160631 -0.00000 0.8059 2.2184 -5.6232 6.0984 -135.2178 -127.5714 -145.3644 -0.6520 -17.8537 3.3032 0.8334 8.4798 -9.3132 -0.6520 -17.8537 3.3032 25.8325 27.2842 -33.7571 30.0443 0.6869 -65.8336 21.3137 -8.4429 -9.9475 8.6811 -7643.2763 -1686.5467 -1398.2523 -95.6946 -225.6624 11.5831 6.7821 -122.1822 10.6589 -1606.7394 -1627.1449 -522.2739 65.6429 -23.4603 -25.2071 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-322 APULGAR 2023-11-28T00:00:00.000 0 Single Point Tebupirimfos CONF450 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1584.4787614 RMSD=3.846e-09 Dipole=0.3910877,0.2470792,-2.3542966 Quadrupole=-0.1623903,7.7478659,-7.5854756,-2.4992866,-12.6515265,1.1797876 PG=C01 [X(C13H23N2O3P1S1)] 0 2.2871425538 0.4210475212 2.3812370533 0 2.1265110662 -0.3819513935 0.6199044086 0 1.9714333065 0.5909878475 -0.6341513214 0 0.8481234943 -1.402230723 0.4193892393 0 3.3200058554 -1.3746373996 0.2627489644 0 -2.4816880039 -0.1399466719 1.182666165 0 -2.2089992165 -0.2453396876 -1.1744276881 0 -4.3254615067 0.6224773889 -0.2341178323 0 -4.3424333707 2.0297697356 0.4026519079 0 -5.3348339219 -0.2883898241 0.496327774 0 -4.7346617032 0.7381622305 -1.7095220088 0 -2.9217551645 0.0415041417 -0.0761843326 0 1.8923647824 2.07428531 -0.6080789443 0 -0.4392170228 -0.9030342183 0.2585577719 0 -1.2467071781 -0.6123936644 1.3483618324 0 -0.9666907128 -0.7079684291 -1.0050963475 0 2.6544983727 2.5441606923 -1.8290907921 0 0.4315420116 2.4775982151 -0.5962068463 0 3.4425494921 -2.0170875655 -1.062330877 0 4.6245929608 -2.9520305599 -0.9959305772 0 -3.6202667601 2.6887586334 -0.0887635561 0 -4.1018185926 1.9878843747 1.4667055332 0 -5.3374352159 2.4703764727 0.2927306741 0 -5.1100679536 -0.3594582866 1.5619219969 0 -6.3435790073 0.1192662851 0.3850072958 0 -5.326239619 -1.2975836047 0.0734553672 0 -5.7434147982 1.1564121076 -1.7674077511 0 -4.7421505242 -0.2364056611 -2.2029490936 0 -4.0620543395 1.3954800399 -2.2646244325 0 2.3900578415 2.4054068513 0.3047469646 0 -0.8869211628 -0.7663560297 2.3600340141 0 -0.3767598167 -0.9309850815 -1.8875881966 0 3.6913215508 2.2034880344 -1.7925056815 0 2.1868579889 2.1663817072 -2.7421519166 0 2.6470980513 3.6366096737 -1.8618251338 0 0.3607735314 3.5678917592 -0.5606767509 0 -0.0827524865 2.0672791266 0.2754651303 0 -0.0707947149 2.12410609 -1.4996229159 0 2.5113701934 -2.5473934931 -1.2679055716 0 3.5835767783 -1.2268098535 -1.800992457 0 4.7456096785 -3.4404957865 -1.9666975944 0 5.5421880588 -2.4048952892 -0.7676149371 0 4.4699225681 -3.7227664279 -0.2374093177