Gaussian 16 GINC-CIBELES2-314 APULGAR Optimization Methidathion CONF24 octanol EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 78 78 450 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C6H11N2O4PS3)] C1[X(C6H11N2O4PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 291.24396099999996 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0818,-.0554,-1.9314;-2.6647,-.2042,1.3318;3.661,.6848,-.0329;1.9655,-.2165,-.0586;1.932,-1.7896,.1969;.8917,.2908,1.0222;-3.2605,2.0717,.1797;-1.187,-2.3407,.721;-1.3585,-.6155,-.8016;-1.8991,.6218,-.9805;-.4343,-1.0821,-1.7846;-1.5907,-1.2601,.3733;-2.5945,.954,.0332;2.2902,-2.3352,1.4743;.7193,1.6842,1.285;-3.1806,3.016,-.8937;-.1752,-2.1157,-1.5772;-.8881,-1.0354,-2.7744;3.189,-1.8629,1.8726;2.4885,-3.3916,1.3163;1.4742,-2.2248,2.1865;1.6529,2.1402,1.613;-.0135,1.7649,2.0827;.3536,2.2133,.4049;-3.5891,2.5972,-1.8136;-2.1507,3.3326,-1.0618;-3.7779,3.8678,-.5827; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6245946/Gau-3859481.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6245946/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Methidathion CONF24 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 11 11 14 14 14 15 15 15 16 16 16 4 11 12 13 4 5 6 14 15 13 16 12 10 11 12 13 17 18 19 20 21 22 23 24 25 26 27 2.0771 1.8369 1.7853 1.7415 1.9203 1.5941 1.6058 1.4345 1.4284 1.3093 1.4319 1.2048 1.362 1.4276 1.3601 1.2734 1.0856 1.0899 1.0907 1.0863 1.0887 1.0896 1.0862 1.09 1.0902 1.0905 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 12 1 1 1 3 3 5 4 4 13 10 10 11 9 1 1 1 9 9 17 2 2 8 2 2 7 5 5 5 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 1 2 4 4 4 4 4 4 5 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 13 3 5 6 5 6 6 14 15 16 11 12 12 13 9 17 18 17 18 18 8 9 9 7 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 103.6362 88.2094 110.5686 102.2433 107.3293 118.6594 115.6656 100.9437 120.8509 120.8441 116.7882 117.6103 118.4421 123.3904 110.4396 113.9949 110.5135 104.3034 109.5271 109.9869 108.2777 125.2447 106.6287 128.1147 117.6341 116.2359 126.1282 111.4874 106.6176 110.904 108.8906 109.5616 109.3 111.114 106.7959 111.4342 109.021 109.1129 109.3008 110.995 111.0813 105.7764 109.596 109.6896 109.631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 4 13 13 12 12 1 3 6 1 3 5 4 4 4 4 4 4 16 16 13 13 13 11 12 10 10 10 12 12 12 10 10 11 11 9 9 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 4 4 4 11 11 11 12 12 13 13 5 5 5 6 6 6 14 14 14 15 15 15 13 13 16 16 16 10 10 11 11 11 11 11 11 12 12 12 12 13 13 3 5 6 9 17 18 8 9 7 10 14 14 14 15 15 15 19 20 21 22 23 24 2 10 25 26 27 13 13 1 17 18 1 17 18 2 8 2 8 2 7 175.5757 48.3031 -57.4331 62.0672 -61.7942 -177.9595 179.5174 -1.6536 -179.621 0.8355 -171.5645 66.5448 -60.9303 -82.0173 41.918 171.3284 -44.0656 -162.7899 78.3146 -58.134 -176.9169 63.7815 179.4618 -1.0452 61.8496 -60.3547 -179.2405 -173.5432 -1.8086 62.0755 -173.5327 -54.646 -109.2166 15.1752 134.0619 2.3348 -178.8807 173.5588 -7.6567 0.292 -179.2073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 466 A 450 A 720 466 1842.4629229620 27 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= 450 RedAO= T EigKep= 1.30D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 Berny optimization. local minimum Step number 16 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00594 0.01125 0.01281 0.01433 0.01664 0.01756 0.02157 0.02267 0.02792 0.03013 0.03252 0.04214 0.05653 0.07232 0.07654 0.10202 0.10235 0.10294 0.10727 0.10746 0.10787 0.11618 0.12635 0.13269 0.13864 0.14502 0.15480 0.15932 0.15977 0.16004 0.16022 0.16049 0.16144 0.16248 0.16290 0.19260 0.21623 0.22374 0.23448 0.24484 0.24704 0.24997 0.25013 0.25075 0.25318 0.25949 0.27110 0.29379 0.30374 0.31877 0.34754 0.34771 0.34799 0.34825 0.34874 0.34993 0.35140 0.35288 0.35295 0.35316 0.35540 0.37875 0.40590 0.41308 0.41991 0.43501 0.49840 0.50039 0.52149 0.52851 0.65775 0.68528 0.72032 1.04219 -2.50861482e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 3.99140 3.52766 3.42997 3.32942 3.68456 3.03027 3.05839 2.75118 2.73901 2.50087 2.74765 2.29104 2.61347 2.71916 2.59171 2.42765 2.05282 2.06027 2.06350 2.05590 2.05983 2.06226 2.05630 2.06374 2.06226 2.06216 2.05459 1.77970 1.53324 1.95988 1.76929 1.86552 2.07231 2.01999 1.74589 2.13124 2.13233 2.03463 2.06099 2.06803 2.14555 1.92395 2.00421 1.91090 1.80998 1.89285 1.92005 1.92458 2.18844 1.86188 2.23263 2.05348 2.03703 2.19266 1.92274 1.84016 1.91965 1.92125 1.93368 1.92428 1.92563 1.84569 1.92694 1.91804 1.92551 1.92060 1.91818 1.91955 1.83104 1.92657 1.93312 1.93331 3.04616 0.81619 -1.00394 1.12202 -1.01174 -3.06566 3.13411 -0.02928 -3.12743 0.02108 -2.90093 1.22722 -0.98697 -1.36786 0.82959 3.07842 -1.03644 -3.10881 1.10000 -1.09417 3.11578 1.03880 -3.13201 0.00198 1.06636 -1.05812 -3.13794 -3.02632 -0.02126 1.07794 -3.06176 -0.95554 -1.92064 0.22285 2.32907 0.03538 -3.12874 3.03342 -0.13071 -0.00542 -3.13947 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00003 -0.00000 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00000 -0.00000 0.00000 0.00003 -0.00000 -0.00002 -0.00004 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00005 -0.00004 -0.00006 -0.00009 -0.00011 -0.00008 -0.00009 -0.00005 0.00003 0.00004 -0.00034 -0.00034 -0.00037 -0.00043 -0.00043 -0.00040 -0.00048 -0.00048 -0.00048 0.00013 0.00012 0.00014 -0.00017 -0.00018 0.00019 0.00018 0.00019 0.00010 -0.00003 -0.00008 -0.00007 -0.00011 0.00006 0.00007 0.00003 0.00006 0.00010 -0.00008 -0.00004 -0.00001 -0.00000 0.00004 0.00003 0.00002 -0.00001 -0.00004 0.00001 -0.00003 0.00008 0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00010 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00001 -0.00003 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00007 0.00007 0.00010 -0.00010 -0.00012 -0.00009 0.00005 -0.00001 0.00005 -0.00003 -0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00006 -0.00006 -0.00005 0.00003 0.00004 0.00003 0.00013 0.00021 -0.00018 -0.00018 -0.00018 0.00001 -0.00006 0.00006 0.00006 0.00005 0.00012 0.00012 0.00012 0.00004 -0.00003 -0.00003 -0.00010 0.00005 -0.00003 0.00006 0.00006 0.00004 0.00000 -0.00005 0.00000 -0.00003 0.00009 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00006 -0.00002 0.00003 0.00001 -0.00012 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00005 -0.00002 -0.00001 0.00004 0.00004 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00003 0.00004 -0.00020 -0.00024 -0.00017 -0.00004 -0.00005 0.00007 0.00001 -0.00034 -0.00036 -0.00040 -0.00045 -0.00044 -0.00044 -0.00054 -0.00055 -0.00054 0.00017 0.00016 0.00017 -0.00004 0.00003 0.00000 -0.00000 0.00001 0.00011 -0.00009 -0.00002 -0.00002 -0.00006 0.00018 0.00019 0.00015 0.00009 0.00008 -0.00012 -0.00013 0.00004 -0.00003 3.99146 3.52772 3.43001 3.32942 3.68451 3.03027 3.05836 2.75127 2.73905 2.50086 2.74767 2.29103 2.61346 2.71912 2.59172 2.42767 2.05283 2.06028 2.06349 2.05590 2.05983 2.06226 2.05630 2.06375 2.06226 2.06217 2.05459 1.77969 1.53324 1.95990 1.76929 1.86546 2.07229 2.02003 1.74590 2.13112 2.13235 2.03463 2.06095 2.06803 2.14556 1.92396 2.00423 1.91087 1.81000 1.89288 1.92005 1.92452 2.18844 1.86187 2.23264 2.05351 2.03702 2.19263 1.92268 1.84014 1.91965 1.92129 1.93372 1.92429 1.92560 1.84567 1.92693 1.91807 1.92553 1.92060 1.91817 1.91954 1.83103 1.92659 1.93313 1.93332 3.04618 0.81622 -1.00390 1.12183 -1.01198 -3.06583 3.13407 -0.02933 -3.12736 0.02109 -2.90128 1.22686 -0.98737 -1.36831 0.82914 3.07799 -1.03698 -3.10936 1.09947 -1.09400 3.11593 1.03897 -3.13206 0.00200 1.06636 -1.05813 -3.13793 -3.02621 -0.02134 1.07792 -3.06178 -0.95560 -1.92046 0.22303 2.32921 0.03547 -3.12866 3.03330 -0.13084 -0.00538 -3.13950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001391 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.251085e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 11 11 14 14 14 15 15 15 16 16 16 4 11 12 13 4 5 6 14 15 13 16 12 10 11 12 13 17 18 19 20 21 22 23 24 25 26 27 2.1122 1.8668 1.8151 1.7619 1.9498 1.6035 1.6184 1.4559 1.4494 1.3234 1.454 1.2124 1.383 1.4389 1.3715 1.2847 1.0863 1.0903 1.092 1.0879 1.09 1.0913 1.0881 1.0921 1.0913 1.0913 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 12 1 1 1 3 3 5 4 4 13 10 10 11 9 1 1 1 9 9 17 2 2 8 2 2 7 5 5 5 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 1 2 4 4 4 4 4 4 5 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 13 3 5 6 5 6 6 14 15 16 11 12 12 13 9 17 18 17 18 18 8 9 9 7 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 101.9691 87.8481 112.293 101.3726 106.8864 118.7347 115.737 100.0323 122.1111 122.1735 116.5754 118.0861 118.4891 122.9308 110.2344 114.8326 109.4863 103.7044 108.4523 110.0107 110.2701 125.3886 106.6778 127.9202 117.6557 116.7129 125.63 110.1646 105.4336 109.9879 110.0795 110.7919 110.2533 110.3302 105.7503 110.4058 109.8955 110.3233 110.0422 109.9036 109.9823 104.9108 110.3843 110.7594 110.7707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 4 13 13 12 12 1 3 6 1 3 5 4 4 4 4 4 4 16 16 13 13 13 11 12 10 10 10 12 12 12 10 10 11 11 9 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 4 4 4 11 11 11 12 12 13 13 5 5 5 6 6 6 14 14 14 15 15 15 13 13 16 16 16 10 10 11 11 11 11 11 11 12 12 12 12 13 3 5 6 9 17 18 8 9 7 10 14 14 14 15 15 15 19 20 21 22 23 24 2 10 25 26 27 13 13 1 17 18 1 17 18 2 8 2 8 2 174.5319 46.7642 -57.5216 64.2873 -57.9684 -175.6496 179.5715 -1.6776 -179.1886 1.2078 -166.2113 70.3145 -56.5489 -78.3726 47.5318 176.3807 -59.3838 -178.1219 63.0255 -62.6912 178.521 59.5189 -179.4512 0.1132 61.0979 -60.6261 -179.7907 -173.3952 -1.2179 61.7613 -175.4259 -54.7484 -110.0447 12.7681 133.4456 2.0272 -179.2637 173.8019 -7.489 -0.3103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0344236090 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0818,-.0554,-1.9314;-2.6647,-.2042,1.3318;3.661,.6849,-.0329;1.9655,-.2165,-.0586;1.932,-1.7896,.1969;.8917,.2909,1.0222;-3.2605,2.0717,.1797;-1.187,-2.3407,.721;-1.3585,-.6155,-.8016;-1.8991,.6218,-.9805;-.4343,-1.0821,-1.7845;-1.5907,-1.2601,.3733;-2.5945,.9541,.0332;2.2902,-2.3352,1.4743;.7193,1.6842,1.2849;-3.1806,3.016,-.8937;-.1752,-2.1157,-1.5772;-.888,-1.0354,-2.7744;3.189,-1.8629,1.8726;2.4885,-3.3916,1.3164;1.4742,-2.2248,2.1865;1.6529,2.1402,1.613;-.0135,1.7649,2.0827;.3536,2.2133,.4049;-3.5891,2.5972,-1.8137;-2.1507,3.3326,-1.0618;-3.7779,3.8678,-.5827; 0.000000 4.970570 0.000000 3.287027 6.532000 0.000000 2.077062 4.834461 1.920339 0.000000 2.873995 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AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1313,-.0041,-1.9663;-2.6512,-.1891,1.3883;3.7968,.6872,-.0158;2.0575,-.1919,-.0774;1.9864,-1.7772,.1534;.9809,.3022,1.0253;-3.3009,2.0851,.1943;-1.101,-2.3178,.7732;-1.3253,-.6005,-.7743;-1.9115,.6368,-.9696;-.3879,-1.0692,-1.7602;-1.5372,-1.2438,.4182;-2.6096,.9649,.0577;2.2372,-2.3819,1.4538;.7231,1.706,1.2774;-3.2601,3.0149,-.9228;-.0889,-2.0799,-1.4972;-.8482,-1.0566,-2.7484;3.2432,-2.1321,1.7973;2.1523,-3.4549,1.2953;1.4888,-2.046,2.1715;1.6241,2.1959,1.6506;-.0545,1.7316,2.0382;.373,2.1983,.3676;-3.6726,2.5416,-1.8154;-2.2329,3.3363,-1.1032;-3.8775,3.8539,-.6112; 0.000000 5.059150 0.000000 3.374511 6.656998 0.000000 2.112156 4.931550 1.949784 0.000000 2.892803 5.055072 3.062558 1.603549 0.000000 3.011051 3.683051 3.026805 1.618430 2.468782 0.000000 5.355078 2.649532 7.237065 5.828466 6.547809 4.712000 0.000000 4.223919 2.704255 5.800071 3.901184 3.195028 3.355910 4.955873 0.000000 2.794893 2.569862 5.335657 3.477945 3.634899 3.061360 3.471789 2.322597 0.000000 3.265380 2.605634 5.787656 4.151629 4.720381 3.529555 2.320033 3.524829 1.382989 0.000000 1.866757 3.976234 4.862016 3.095379 3.130528 3.393128 4.717534 2.913038 1.438917 2.420108 0.000000 3.787328 1.815062 5.689336 3.778116 3.573534 3.016508 3.773915 1.212364 1.371472 2.367075 2.469218 0.000000 4.362323 1.761851 6.412859 4.810274 5.352684 3.777213 1.323406 3.682966 2.189055 1.284656 3.518278 2.481616 0.000000 4.309771 5.358064 3.743149 2.678213 1.455863 2.994350 7.225710 3.407462 4.563916 5.674272 4.352457 4.075996 6.053255 0.000000 3.689580 3.871673 3.486798 2.686698 3.871930 1.449424 4.184455 4.446714 3.704825 3.624073 4.261862 3.814312 3.625546 4.362877 0.000000 5.430234 3.997271 7.486005 6.267006 7.186636 5.398147 1.453996 5.998066 4.103249 2.734294 5.062708 4.785786 2.363728 8.061892 4.734995 0.000000 2.453114 4.297311 4.994948 3.191742 2.668856 3.630662 5.524965 2.497153 2.059136 3.313729 1.086308 2.542757 4.247639 3.769628 4.763521 6.028586 0.000000 2.374399 4.595217 5.664263 4.040445 4.120048 4.408279 4.954295 3.749210 2.081535 2.676230 1.090250 3.246151 3.881097 5.379104 5.129187 5.072199 1.785871 0.000000 4.811823 6.219812 3.397416 2.947005 2.099506 3.411726 7.948567 4.467104 5.461711 6.472551 5.193289 5.054011 6.846415 1.091955 4.620884 8.728336 4.686044 6.209665 0.000000 4.856816 5.809200 4.645443 3.541224 2.036212 3.944665 7.851141 3.485544 4.952213 6.195652 4.634647 4.389780 6.613742 1.087936 5.355156 8.721925 3.835547 5.577324 1.786531 0.000000 4.628054 4.604383 4.193067 2.969653 2.095843 2.661891 6.626932 2.955630 4.322759 5.350332 4.464767 3.588006 5.507317 1.090016 3.932373 7.598646 3.993662 5.535880 1.795972 1.786831 0.000000 4.262068 4.902524 3.126312 2.979192 4.261221 2.095441 5.136986 5.345047 4.732749 4.668729 5.132507 4.831566 4.688009 4.622839 1.091302 5.581084 5.579008 6.003539 4.623285 5.686488 4.275905 0.000000 4.522685 3.294594 4.487961 3.554739 4.475372 2.034978 3.750216 4.369616 3.868300 3.700556 4.731112 3.698100 3.322534 4.744934 1.088148 4.548637 5.198817 5.596026 5.085404 5.685182 4.082894 1.784161 0.000000 3.297356 3.985848 3.762005 2.957800 4.295679 2.096970 3.679698 4.767837 3.467145 3.073319 3.972753 3.936911 3.242439 5.062891 1.092084 3.940971 4.689707 4.668496 5.388361 5.998694 4.744778 1.792052 1.786403 0.000000 5.438774 4.331799 7.903706 6.582302 7.385924 5.894024 2.094141 6.076897 4.057884 2.728560 4.881633 4.886587 2.669175 8.357883 5.439305 1.091303 5.856847 4.668458 9.095247 8.919834 7.973789 6.339369 5.347600 4.609766 0.000000 4.818857 4.337192 6.675157 5.648768 6.747542 4.905620 2.095079 6.063970 4.053442 2.721872 4.821274 4.876108 2.667068 7.695331 4.130775 1.091250 5.838472 4.891010 8.264665 8.432260 7.317375 4.874485 4.145913 3.201429 1.792031 0.000000 6.465903 4.674148 8.323261 7.202601 8.165655 6.236695 2.027250 6.907644 5.136281 3.787218 6.142817 5.702896 3.225077 8.974311 5.417169 1.087240 7.095641 6.152776 9.609218 9.664898 8.446804 6.175117 5.112569 4.665360 1.792801 1.792879 0.000000 C6H11N2O4PS3 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 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0719,-1.0309,1.6962;-2.5058,1.3941,-.9334;3.4637,-1.5365,-.6299;2.0238,-.3507,-.0624;2.3817,1.1608,.3362;.8595,-.086,-1.1549;-3.7476,-.9273,-.6358;-.4443,2.6504,.2853;-1.1287,.5768,1.0766;-2.0264,-.4494,.8445;-.1048,.3703,2.0662;-1.1544,1.6685,.2469;-2.7819,-.1616,-.1538;2.7919,2.1458,-.6542;.2358,-1.165,-1.8949;-3.9632,-2.2004,.0328;.4557,1.294,2.1789;-.5564,.0842,3.0163;3.6957,1.8102,-1.167;2.9972,3.054,-.0915;1.9843,2.3173,-1.3659;.9741,-1.6752,-2.5158;-.5164,-.6947,-2.5251;-.238,-1.872,-1.2106;-4.238,-2.0307,1.0752;-3.0609,-2.811,-.0279;-4.7816,-2.6666,-.5104; 0.5860596 0.2591982 0.2333048 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= 463 462 463 463 463 MxSgAt= 27 MxSgA2= 27. 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= 450 RedAO= T EigKep= 1.44D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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= 464 463 463 464 464 MxSgAt= 27 MxSgA2= 27. 1 -2.29180099e+00 -5.83757041e-01 -1.71503399e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 15 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003289634 0.004497530 -0.012031978 -0.007346080 -0.000409147 0.013954312 0.015458312 0.007045075 0.001212438 -0.002032269 -0.002912542 -0.003690581 -0.002788407 -0.002264501 -0.004366641 -0.002993931 -0.006457674 0.004162852 -0.006766915 0.007518250 0.006907561 0.006477095 -0.015315840 0.004024477 0.002732736 -0.006485999 -0.003938156 0.000791368 0.009660605 -0.013634656 -0.000995483 -0.007473881 -0.005343628 -0.002056026 0.002669335 0.000498485 -0.001409674 -0.002320761 0.004983645 0.003066130 -0.006749956 0.010541009 -0.003027882 0.012129686 0.004391050 -0.000438346 0.009621449 -0.008346004 0.000517648 -0.000362426 0.002812174 -0.000320001 0.001381832 -0.000882263 0.001549279 0.001296903 -0.000679433 -0.000095312 -0.001638113 -0.001465006 -0.002690606 0.001501459 -0.000411751 0.001624555 -0.000412616 0.000872492 -0.001668521 -0.001248645 0.001175691 -0.000882215 -0.000659649 -0.002566752 -0.000496726 -0.002129618 -0.000466306 0.001672645 -0.001050764 0.000802350 -0.001171010 0.000570011 0.001484618 0.015458312 0.005354780 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2181.95722508164 -2181.95722590420 -0.000000822556 -2181.95722589904 0.000000005161 -2181.95722591665 -0.000000017619 -2181.95722591698 -0.000000000328 -2181.95722591694 0.000000000041 -2181.95722591697 -0.000000000025 -2181.95722591694 0.000000000022 -2181.95722592 8 2.177322475504e+03 -8.811175799756e+03 2.628954026263e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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) PT57634.600S 2024-05-16T19:59:39.000 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.312485 0.150270 -0.317663 -0.250271 -0.062069 -0.144391 -0.099104 -0.368477 0.597969 -0.378899 -0.559714 -0.174132 0.021035 -0.380729 -0.333279 -0.269393 0.280319 0.242795 0.197633 0.188803 0.190264 0.209574 0.191417 0.199740 0.182443 0.184200 0.189177 -0.00000 -88.89978 -88.87170 -88.81858 -77.19926 -19.19402 -19.16813 -19.16678 -19.13126 -14.41394 -14.36494 -10.32716 -10.31599 -10.25933 -10.22976 -10.22742 -10.22518 -7.98659 -7.95834 -7.90641 -6.68140 -5.94954 -5.94656 -5.94131 -5.92214 -5.91834 -5.91222 -5.87077 -5.86321 -5.86284 -4.84366 -4.84304 -4.84149 -1.12279 -1.09370 -1.08846 -1.04672 -1.04517 -0.88947 -0.82114 -0.80281 -0.76192 -0.73369 -0.71117 -0.70611 -0.68204 -0.65100 -0.58675 -0.57120 -0.53914 -0.52950 -0.52527 -0.51514 -0.49228 -0.48688 -0.48087 -0.47111 -0.46505 -0.45001 -0.44698 -0.44490 -0.43808 -0.42544 -0.40554 -0.39930 -0.38193 -0.38035 -0.35944 -0.35633 -0.34370 -0.33917 -0.32897 -0.31497 -0.30231 -0.29972 -0.28214 -0.26100 -0.25249 -0.24726 -0.03260 -0.02560 -0.01817 -0.01452 -0.00066 0.00336 0.01065 0.01174 0.01649 0.02827 0.03027 0.03414 0.03734 0.04104 0.04543 0.05102 0.05229 0.05803 0.06280 0.06894 0.06935 0.07268 0.07700 0.08095 0.08868 0.09114 0.09353 0.09962 0.10147 0.10409 0.10687 0.11104 0.11351 0.11896 0.12135 0.12721 0.12984 0.13672 0.14027 0.14115 0.14658 0.15014 0.15356 0.15975 0.16158 0.16898 0.17217 0.17639 0.17785 0.17927 0.18427 0.19157 0.19529 0.19917 0.20345 0.20805 0.21188 0.21728 0.22376 0.22909 0.23102 0.23575 0.23816 0.24464 0.25196 0.25837 0.26656 0.26810 0.27356 0.27458 0.27943 0.28560 0.28874 0.29089 0.29656 0.29730 0.30286 0.30942 0.31377 0.31543 0.32209 0.32696 0.32898 0.34009 0.34075 0.34592 0.34780 0.35361 0.35956 0.36580 0.36674 0.37247 0.37533 0.38586 0.38838 0.39261 0.39725 0.40948 0.41924 0.42363 0.44040 0.44745 0.45731 0.46470 0.46641 0.47945 0.49220 0.51357 0.51601 0.53095 0.53582 0.55213 0.56139 0.56483 0.57614 0.57841 0.58818 0.60300 0.62125 0.62977 0.63528 0.64037 0.65294 0.65810 0.66521 0.66792 0.68104 0.69849 0.70112 0.70175 0.71450 0.72486 0.72996 0.73528 0.74567 0.75051 0.76095 0.77420 0.78851 0.80860 0.81767 0.82677 0.83040 0.83393 0.83975 0.85166 0.85841 0.86517 0.87435 0.87717 0.88696 0.90216 0.90484 0.92595 0.93055 0.95049 0.95614 0.97740 0.98004 0.98647 0.99513 1.00990 1.01776 1.02915 1.03915 1.06113 1.07289 1.08208 1.09072 1.10845 1.11477 1.12041 1.13123 1.14177 1.15668 1.17269 1.19758 1.21135 1.22021 1.24389 1.25292 1.26165 1.26798 1.27842 1.29154 1.29659 1.31272 1.33947 1.35039 1.37306 1.39479 1.40691 1.41495 1.43034 1.45264 1.45643 1.47404 1.48009 1.50182 1.54216 1.54729 1.56623 1.57041 1.57895 1.58977 1.59567 1.60223 1.60708 1.61971 1.62968 1.64811 1.65901 1.66383 1.67627 1.68602 1.70092 1.70260 1.71628 1.72358 1.73710 1.74567 1.75218 1.76149 1.77103 1.78221 1.78706 1.80603 1.82217 1.82425 1.83872 1.86054 1.87341 1.88886 1.90959 1.91156 1.93387 1.94332 1.96500 1.98179 1.99985 2.01865 2.03004 2.05601 2.05721 2.07779 2.10978 2.12508 2.13741 2.16788 2.17353 2.19044 2.19695 2.20820 2.29017 2.33054 2.38213 2.42810 2.44649 2.45510 2.46887 2.47875 2.49851 2.50061 2.50674 2.51436 2.52674 2.52939 2.53292 2.54168 2.57613 2.60802 2.61541 2.62865 2.66052 2.68592 2.71070 2.72583 2.77392 2.78783 2.79131 2.80477 2.81022 2.82971 2.86124 2.87319 2.89562 2.91418 2.92988 2.95771 2.96578 2.98459 3.02022 3.02282 3.03434 3.06188 3.07127 3.09627 3.11474 3.13200 3.17290 3.18798 3.21289 3.27822 3.31441 3.34994 3.36361 3.40611 3.48078 3.49691 3.61364 3.76083 3.77510 3.79094 3.79347 3.80650 3.81212 3.81765 3.87517 3.89839 3.96707 3.98642 4.00456 4.01498 4.05170 4.15515 4.51975 4.85398 5.00046 5.05995 5.07633 5.08691 5.10905 5.15548 5.16724 5.22851 5.38683 5.45568 5.49324 5.69163 5.83292 7.14304 7.91502 7.95184 7.97294 13.93442 13.95654 14.01447 17.30107 17.34578 17.35028 17.35698 17.43665 17.44968 17.45894 17.49277 17.50258 23.81223 23.84135 23.84767 23.90026 23.91419 23.93472 35.48589 35.56573 49.88603 49.89793 49.90490 50.01873 163.26773 189.10392 189.12521 189.16426 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.299921 0.143856 -0.291380 -0.257057 -0.083242 -0.162407 -0.111728 -0.356752 0.606178 -0.379942 -0.570637 -0.179765 0.016419 -0.375224 -0.306561 -0.264308 0.282343 0.243461 0.197927 0.189649 0.194031 0.209874 0.191975 0.198517 0.185185 0.187312 0.192352 -0.00000 -2.48838712e+00 -4.96441004e-01 -1.32791011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3248 -1.2618 -0.3375 6.4583 -126.0913 -126.2833 -115.7878 22.1994 -3.7821 1.0978 -3.3705 -3.5625 6.9330 22.1994 -3.7821 1.0978 -110.2442 -18.2613 8.1111 -26.1235 9.5181 0.8935 -12.7420 7.9733 -13.5639 -6.1997 -4180.8310 -1559.9914 -905.1112 361.1535 -41.3338 193.0358 -5.9547 -7.3678 22.8692 -823.4369 -887.2512 -407.4696 -27.9888 -1.0732 22.4296 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2181.9572259 3.793E-9 1.156E-5 -9.7460778,6.3048811,3.4411967,-11.6002765,9.615823,0.7678494 C01 [X(C6H11N2O4P1S3)] -2.2603338 1.1574575 -0.0856781 -0.000007325 -0.000002924 -0.000012317 0.000001461 0.000008309 0.000012151 -0.000015484 -0.000017900 -0.000020471 0.000015510 0.000017412 0.000018788 -0.000010244 -0.000005716 -0.000038862 0.000005063 -0.000016139 -0.000026826 0.000016696 0.000000887 0.000009945 -0.000003086 0.000008504 0.000005215 -0.000005292 -0.000002341 -0.000003553 0.000007352 -0.000004037 -0.000003001 -0.000023131 0.000006687 0.000015388 0.000009316 -0.000007292 0.000010293 -0.000017252 0.000011698 0.000021409 0.000013856 -0.000010034 0.000031603 0.000010131 0.000017025 0.000002204 -0.000004213 0.000003999 0.000002659 -0.000010105 -0.000005388 -0.000001479 -0.000014032 -0.000005501 0.000003977 0.000002289 -0.000002887 -0.000015814 -0.000003050 -0.000001737 -0.000005933 0.000004385 0.000001367 -0.000006697 0.000010637 -0.000003406 -0.000012474 0.000011677 0.000001254 -0.000004387 0.000002751 -0.000001087 -0.000007995 -0.000002994 0.000002025 0.000011178 0.000001819 0.000002229 0.000004820 0.000003268 0.000004993 0.000010179 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1313,-.0041,-1.9663;-2.6512,-.1891,1.3883;3.7968,.6872,-.0158;2.0575,-.1919,-.0774;1.9864,-1.7772,.1534;.9809,.3022,1.0253;-3.3009,2.0851,.1943;-1.101,-2.3178,.7732;-1.3253,-.6005,-.7743;-1.9115,.6368,-.9696;-.3879,-1.0692,-1.7602;-1.5372,-1.2438,.4182;-2.6096,.9649,.0577;2.2372,-2.3819,1.4538;.7231,1.706,1.2774;-3.2601,3.0149,-.9228;-.0889,-2.0799,-1.4972;-.8482,-1.0566,-2.7484;3.2432,-2.1321,1.7973;2.1523,-3.4549,1.2953;1.4888,-2.046,2.1715;1.6241,2.1959,1.6506;-.0545,1.7316,2.0382;.373,2.1983,.3676;-3.6726,2.5416,-1.8154;-2.2329,3.3363,-1.1032;-3.8775,3.8539,-.6112; Gaussian 16 GINC-CIBELES2-314 APULGAR Optimization Methidathion CONF24 octanol EM64L-G16RevC.01 75 C1[X(C6H11N2O4PS3)] 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 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1313,-.0041,-1.9663;-2.6512,-.1891,1.3883;3.7968,.6872,-.0158;2.0575,-.1919,-.0774;1.9864,-1.7772,.1534;.9809,.3022,1.0253;-3.3009,2.0851,.1943;-1.101,-2.3178,.7732;-1.3253,-.6005,-.7743;-1.9115,.6368,-.9696;-.3879,-1.0692,-1.7602;-1.5372,-1.2438,.4182;-2.6096,.9649,.0577;2.2372,-2.3819,1.4538;.7231,1.706,1.2774;-3.2601,3.0149,-.9228;-.0889,-2.0799,-1.4972;-.8482,-1.0566,-2.7484;3.2432,-2.1321,1.7973;2.1523,-3.4549,1.2953;1.4888,-2.046,2.1715;1.6241,2.1959,1.6506;-.0545,1.7316,2.0382;.373,2.1983,.3676;-3.6726,2.5416,-1.8154;-2.2329,3.3363,-1.1032;-3.8775,3.8539,-.6112; Optimization Methidathion CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/octanol/CONF24/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 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 11 11 14 14 14 15 15 15 16 16 16 4 11 12 13 4 5 6 14 15 13 16 12 10 11 12 13 17 18 19 20 21 22 23 24 25 26 27 2.1122 1.8668 1.8151 1.7619 1.9498 1.6035 1.6184 1.4559 1.4494 1.3234 1.454 1.2124 1.383 1.4389 1.3715 1.2847 1.0863 1.0903 1.092 1.0879 1.09 1.0913 1.0881 1.0921 1.0913 1.0913 1.0872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 12 1 1 1 3 3 5 4 4 13 10 10 11 9 1 1 1 9 9 17 2 2 8 2 2 7 5 5 5 19 19 20 6 6 6 22 22 23 7 7 7 25 25 26 1 2 4 4 4 4 4 4 5 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 13 3 5 6 5 6 6 14 15 16 11 12 12 13 9 17 18 17 18 18 8 9 9 7 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 101.9691 87.8481 112.293 101.3726 106.8864 118.7347 115.737 100.0323 122.1111 122.1735 116.5754 118.0861 118.4891 122.9308 110.2344 114.8326 109.4863 103.7044 108.4523 110.0107 110.2701 125.3886 106.6778 127.9202 117.6557 116.7129 125.63 110.1646 105.4336 109.9879 110.0795 110.7919 110.2533 110.3302 105.7503 110.4058 109.8955 110.3233 110.0422 109.9036 109.9823 104.9108 110.3843 110.7594 110.7707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 4 4 4 13 13 12 12 1 3 6 1 3 5 4 4 4 4 4 4 16 16 13 13 13 11 12 10 10 10 12 12 12 10 10 11 11 9 9 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 4 4 4 11 11 11 12 12 13 13 5 5 5 6 6 6 14 14 14 15 15 15 13 13 16 16 16 10 10 11 11 11 11 11 11 12 12 12 12 13 13 3 5 6 9 17 18 8 9 7 10 14 14 14 15 15 15 19 20 21 22 23 24 2 10 25 26 27 13 13 1 17 18 1 17 18 2 8 2 8 2 7 174.5319 46.7642 -57.5216 64.2873 -57.9684 -175.6496 179.5715 -1.6776 -179.1886 1.2078 -166.2113 70.3145 -56.5489 -78.3726 47.5318 176.3807 -59.3838 -178.1219 63.0255 -62.6912 178.521 59.5189 -179.4512 0.1132 61.0979 -60.6261 -179.7907 -173.3952 -1.2179 61.7613 -175.4259 -54.7484 -110.0447 12.7681 133.4456 2.0272 -179.2637 173.8019 -7.489 -0.3103 -179.8785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00140 0.00196 0.00498 0.00546 0.00603 0.00674 0.00774 0.01268 0.01784 0.01983 0.03215 0.03795 0.03971 0.05052 0.05617 0.07378 0.08291 0.08315 0.08321 0.08345 0.08370 0.08399 0.08821 0.10110 0.10716 0.10964 0.12083 0.12161 0.12675 0.12688 0.13758 0.13796 0.14062 0.14907 0.16115 0.17016 0.17617 0.18665 0.18738 0.18749 0.18783 0.18808 0.19085 0.19322 0.20140 0.21510 0.22463 0.23775 0.25678 0.26286 0.27004 0.29213 0.30481 0.31784 0.32540 0.33677 0.33748 0.33873 0.33924 0.34247 0.34428 0.34537 0.34667 0.34958 0.35435 0.35580 0.35953 0.36407 0.37593 0.39506 0.40956 0.49087 0.62443 0.68350 0.78867 Angle between quadratic step and forces= 72.26 degrees. 1 2 0.00046292 0.00000019 0.00000017 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 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 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 3.99140 3.52766 3.42997 3.32942 3.68456 3.03027 3.05839 2.75118 2.73901 2.50087 2.74765 2.29104 2.61347 2.71916 2.59171 2.42765 2.05282 2.06027 2.06350 2.05590 2.05983 2.06226 2.05630 2.06374 2.06226 2.06216 2.05459 1.77970 1.53324 1.95988 1.76929 1.86552 2.07231 2.01999 1.74589 2.13124 2.13233 2.03463 2.06099 2.06803 2.14555 1.92395 2.00421 1.91090 1.80998 1.89285 1.92005 1.92458 2.18844 1.86188 2.23263 2.05348 2.03703 2.19266 1.92274 1.84016 1.91965 1.92125 1.93368 1.92428 1.92563 1.84569 1.92694 1.91804 1.92551 1.92060 1.91818 1.91955 1.83104 1.92657 1.93312 1.93331 3.04616 0.81619 -1.00394 1.12202 -1.01174 -3.06566 3.13411 -0.02928 -3.12743 0.02108 -2.90093 1.22722 -0.98697 -1.36786 0.82959 3.07842 -1.03644 -3.10881 1.10000 -1.09417 3.11578 1.03880 -3.13201 0.00198 1.06636 -1.05812 -3.13794 -3.02632 -0.02126 1.07794 -3.06176 -0.95554 -1.92064 0.22285 2.32907 0.03538 -3.12874 3.03342 -0.13071 -0.00542 -3.13947 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00007 0.00004 -0.00001 -0.00008 0.00005 -0.00005 0.00015 0.00006 -0.00002 0.00001 -0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00009 -0.00002 0.00006 0.00002 -0.00019 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00006 -0.00002 -0.00004 0.00003 0.00000 -0.00005 -0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00007 -0.00004 -0.00001 0.00005 0.00005 0.00001 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00007 0.00009 0.00010 -0.00035 -0.00042 -0.00034 -0.00004 -0.00010 0.00008 0.00004 -0.00043 -0.00044 -0.00052 -0.00054 -0.00054 -0.00051 -0.00081 -0.00081 -0.00080 0.00043 0.00042 0.00043 0.00033 0.00038 -0.00038 -0.00038 -0.00037 0.00009 -0.00013 -0.00001 0.00003 -0.00000 0.00022 0.00026 0.00023 0.00015 0.00009 -0.00009 -0.00014 0.00004 -0.00001 0.00006 0.00007 0.00004 -0.00001 -0.00008 0.00005 -0.00005 0.00015 0.00006 -0.00002 0.00001 -0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00009 -0.00002 0.00006 0.00002 -0.00019 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00006 -0.00002 -0.00004 0.00003 0.00000 -0.00005 -0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00007 -0.00004 -0.00001 0.00005 0.00005 0.00001 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00000 0.00007 0.00009 0.00010 -0.00035 -0.00042 -0.00034 -0.00004 -0.00010 0.00008 0.00004 -0.00043 -0.00044 -0.00052 -0.00054 -0.00054 -0.00051 -0.00081 -0.00081 -0.00080 0.00043 0.00042 0.00043 0.00033 0.00038 -0.00038 -0.00038 -0.00037 0.00009 -0.00013 -0.00001 0.00003 -0.00000 0.00022 0.00026 0.00023 0.00015 0.00009 -0.00009 -0.00014 0.00004 -0.00001 3.99146 3.52773 3.43001 3.32941 3.68448 3.03032 3.05833 2.75133 2.73907 2.50085 2.74767 2.29102 2.61346 2.71911 2.59172 2.42767 2.05283 2.06028 2.06348 2.05590 2.05983 2.06225 2.05630 2.06374 2.06226 2.06217 2.05459 1.77973 1.53324 1.95990 1.76928 1.86543 2.07229 2.02006 1.74591 2.13105 2.13236 2.03464 2.06096 2.06803 2.14555 1.92396 2.00427 1.91088 1.80994 1.89289 1.92005 1.92453 2.18844 1.86187 2.23264 2.05351 2.03702 2.19264 1.92266 1.84012 1.91964 1.92130 1.93374 1.92429 1.92561 1.84566 1.92691 1.91807 1.92554 1.92061 1.91818 1.91954 1.83103 1.92658 1.93313 1.93331 3.04622 0.81628 -1.00384 1.12167 -1.01216 -3.06601 3.13407 -0.02938 -3.12735 0.02112 -2.90137 1.22678 -0.98749 -1.36840 0.82905 3.07791 -1.03725 -3.10962 1.09921 -1.09374 3.11619 1.03923 -3.13168 0.00236 1.06598 -1.05851 -3.13831 -3.02622 -0.02138 1.07793 -3.06173 -0.95554 -1.92043 0.22311 2.32929 0.03553 -3.12865 3.03333 -0.13085 -0.00538 -3.13948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.002002 0.000463 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.039313e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 466 A 450 A 450 720 466 78 78 1822.9738523621 27 27 27 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 -0.0346301724 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.059150 0.000000 3.374511 6.656998 0.000000 2.112156 4.931550 1.949784 0.000000 2.892803 5.055072 3.062558 1.603549 0.000000 3.011051 3.683051 3.026805 1.618430 2.468782 0.000000 5.355078 2.649532 7.237065 5.828466 6.547809 4.712000 0.000000 4.223919 2.704255 5.800071 3.901184 3.195028 3.355910 4.955873 0.000000 2.794893 2.569862 5.335657 3.477945 3.634899 3.061360 3.471789 2.322597 0.000000 3.265380 2.605634 5.787656 4.151629 4.720381 3.529555 2.320033 3.524829 1.382989 0.000000 1.866757 3.976234 4.862016 3.095379 3.130528 3.393128 4.717534 2.913038 1.438917 2.420108 0.000000 3.787328 1.815062 5.689336 3.778116 3.573534 3.016508 3.773915 1.212364 1.371472 2.367075 2.469218 0.000000 4.362323 1.761851 6.412859 4.810274 5.352684 3.777213 1.323406 3.682966 2.189055 1.284656 3.518278 2.481616 0.000000 4.309771 5.358064 3.743149 2.678213 1.455863 2.994350 7.225710 3.407462 4.563916 5.674272 4.352457 4.075996 6.053255 0.000000 3.689580 3.871673 3.486798 2.686698 3.871930 1.449424 4.184455 4.446714 3.704825 3.624073 4.261862 3.814312 3.625546 4.362877 0.000000 5.430234 3.997271 7.486005 6.267006 7.186636 5.398147 1.453996 5.998066 4.103249 2.734294 5.062708 4.785786 2.363728 8.061892 4.734995 0.000000 2.453114 4.297311 4.994948 3.191742 2.668856 3.630662 5.524965 2.497153 2.059136 3.313729 1.086308 2.542757 4.247639 3.769628 4.763521 6.028586 0.000000 2.374399 4.595217 5.664263 4.040445 4.120048 4.408279 4.954295 3.749210 2.081535 2.676230 1.090250 3.246151 3.881097 5.379104 5.129187 5.072199 1.785871 0.000000 4.811823 6.219812 3.397416 2.947005 2.099506 3.411726 7.948567 4.467104 5.461711 6.472551 5.193289 5.054011 6.846415 1.091955 4.620884 8.728336 4.686044 6.209665 0.000000 4.856816 5.809200 4.645443 3.541224 2.036212 3.944665 7.851141 3.485544 4.952213 6.195652 4.634647 4.389780 6.613742 1.087936 5.355156 8.721925 3.835547 5.577324 1.786531 0.000000 4.628054 4.604383 4.193067 2.969653 2.095843 2.661891 6.626932 2.955630 4.322759 5.350332 4.464767 3.588006 5.507317 1.090016 3.932373 7.598646 3.993662 5.535880 1.795972 1.786831 0.000000 4.262068 4.902524 3.126312 2.979192 4.261221 2.095441 5.136986 5.345047 4.732749 4.668729 5.132507 4.831566 4.688009 4.622839 1.091302 5.581084 5.579008 6.003539 4.623285 5.686488 4.275905 0.000000 4.522685 3.294594 4.487961 3.554739 4.475372 2.034978 3.750216 4.369616 3.868300 3.700556 4.731112 3.698100 3.322534 4.744934 1.088148 4.548637 5.198817 5.596026 5.085404 5.685182 4.082894 1.784161 0.000000 3.297356 3.985848 3.762005 2.957800 4.295679 2.096970 3.679698 4.767837 3.467145 3.073319 3.972753 3.936911 3.242439 5.062891 1.092084 3.940971 4.689707 4.668496 5.388361 5.998694 4.744778 1.792052 1.786403 0.000000 5.438774 4.331799 7.903706 6.582302 7.385924 5.894024 2.094141 6.076897 4.057884 2.728560 4.881633 4.886587 2.669175 8.357883 5.439305 1.091303 5.856847 4.668458 9.095247 8.919834 7.973789 6.339369 5.347600 4.609766 0.000000 4.818857 4.337192 6.675157 5.648768 6.747542 4.905620 2.095079 6.063970 4.053442 2.721872 4.821274 4.876108 2.667068 7.695331 4.130775 1.091250 5.838472 4.891010 8.264665 8.432260 7.317375 4.874485 4.145913 3.201429 1.792031 0.000000 6.465903 4.674148 8.323261 7.202601 8.165655 6.236695 2.027250 6.907644 5.136281 3.787218 6.142817 5.702896 3.225077 8.974311 5.417169 1.087240 7.095641 6.152776 9.609218 9.664898 8.446804 6.175117 5.112569 4.665360 1.792801 1.792879 0.000000 C6H11N2O4PS3 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 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0719,-1.0309,1.6962;-2.5058,1.3941,-.9334;3.4637,-1.5365,-.6299;2.0238,-.3507,-.0624;2.3817,1.1608,.3362;.8595,-.086,-1.1549;-3.7476,-.9273,-.6358;-.4443,2.6504,.2853;-1.1287,.5768,1.0766;-2.0264,-.4494,.8445;-.1048,.3703,2.0662;-1.1544,1.6685,.2469;-2.7819,-.1616,-.1538;2.7919,2.1458,-.6542;.2358,-1.165,-1.8949;-3.9632,-2.2004,.0328;.4557,1.294,2.1789;-.5564,.0842,3.0163;3.6957,1.8102,-1.167;2.9972,3.054,-.0915;1.9843,2.3173,-1.3659;.9741,-1.6752,-2.5158;-.5164,-.6947,-2.5251;-.238,-1.872,-1.2106;-4.238,-2.0307,1.0752;-3.0609,-2.811,-.0279;-4.7816,-2.6666,-.5104; 0.5860596 0.2591982 0.2333048 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= 450 RedAO= T EigKep= 1.44D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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= 464 464 464 464 464 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2181.95722591689 -2181.95722592 1 2.177322475927e+03 -8.811175802605e+03 2.628954028690e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8327 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= 830000000 NMat= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.45D-14 1.19D-09 XBig12= 1.91D+02 4.61D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.45D-14 1.19D-09 XBig12= 4.85D+01 1.27D+00. 81 vectors produced by pass 2 Test12= 3.45D-14 1.19D-09 XBig12= 6.21D-01 1.09D-01. 81 vectors produced by pass 3 Test12= 3.45D-14 1.19D-09 XBig12= 5.46D-03 1.08D-02. 81 vectors produced by pass 4 Test12= 3.45D-14 1.19D-09 XBig12= 2.60D-05 5.62D-04. 76 vectors produced by pass 5 Test12= 3.45D-14 1.19D-09 XBig12= 4.97D-08 2.31D-05. 34 vectors produced by pass 6 Test12= 3.45D-14 1.19D-09 XBig12= 7.52D-11 1.02D-06. 3 vectors produced by pass 7 Test12= 3.45D-14 1.19D-09 XBig12= 1.15D-13 5.66D-08. 3 vectors produced by pass 8 Test12= 3.45D-14 1.19D-09 XBig12= 1.77D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 521 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.844 1.219 243.572 3.514 -3.167 218.684 293.884 -4.284 286.461 6.354 -7.954 265.216 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32092.100S 2024-05-16T20:22:21.000 -88.89978 -88.87170 -88.81858 -77.19926 -19.19402 -19.16813 -19.16678 -19.13126 -14.41394 -14.36494 -10.32716 -10.31599 -10.25933 -10.22976 -10.22742 -10.22518 -7.98659 -7.95834 -7.90641 -6.68140 -5.94954 -5.94656 -5.94131 -5.92214 -5.91834 -5.91222 -5.87077 -5.86321 -5.86284 -4.84366 -4.84304 -4.84149 -1.12279 -1.09370 -1.08846 -1.04672 -1.04517 -0.88947 -0.82114 -0.80281 -0.76192 -0.73369 -0.71117 -0.70611 -0.68204 -0.65100 -0.58675 -0.57120 -0.53914 -0.52950 -0.52527 -0.51514 -0.49228 -0.48688 -0.48087 -0.47111 -0.46505 -0.45001 -0.44698 -0.44490 -0.43808 -0.42544 -0.40554 -0.39930 -0.38193 -0.38035 -0.35944 -0.35633 -0.34370 -0.33917 -0.32897 -0.31497 -0.30231 -0.29972 -0.28214 -0.26100 -0.25249 -0.24726 -0.03260 -0.02560 -0.01817 -0.01452 -0.00066 0.00336 0.01065 0.01174 0.01649 0.02827 0.03027 0.03414 0.03734 0.04104 0.04543 0.05102 0.05229 0.05803 0.06280 0.06894 0.06935 0.07268 0.07700 0.08095 0.08868 0.09114 0.09353 0.09962 0.10147 0.10409 0.10687 0.11104 0.11351 0.11896 0.12135 0.12721 0.12984 0.13672 0.14027 0.14115 0.14658 0.15014 0.15356 0.15975 0.16158 0.16898 0.17217 0.17639 0.17785 0.17927 0.18427 0.19157 0.19529 0.19917 0.20345 0.20805 0.21188 0.21728 0.22376 0.22909 0.23102 0.23575 0.23816 0.24464 0.25196 0.25837 0.26656 0.26810 0.27356 0.27458 0.27943 0.28560 0.28874 0.29089 0.29656 0.29730 0.30286 0.30942 0.31377 0.31543 0.32209 0.32696 0.32898 0.34009 0.34075 0.34592 0.34780 0.35361 0.35956 0.36580 0.36674 0.37247 0.37533 0.38586 0.38838 0.39261 0.39725 0.40948 0.41924 0.42363 0.44040 0.44745 0.45731 0.46470 0.46641 0.47945 0.49220 0.51357 0.51601 0.53095 0.53582 0.55213 0.56139 0.56483 0.57614 0.57841 0.58818 0.60300 0.62125 0.62977 0.63528 0.64037 0.65294 0.65810 0.66521 0.66792 0.68104 0.69849 0.70112 0.70175 0.71450 0.72486 0.72996 0.73528 0.74567 0.75051 0.76095 0.77420 0.78851 0.80860 0.81767 0.82677 0.83040 0.83393 0.83975 0.85166 0.85841 0.86517 0.87435 0.87717 0.88696 0.90216 0.90484 0.92595 0.93055 0.95049 0.95614 0.97740 0.98004 0.98647 0.99513 1.00990 1.01776 1.02915 1.03915 1.06113 1.07289 1.08208 1.09072 1.10845 1.11477 1.12041 1.13123 1.14177 1.15668 1.17269 1.19758 1.21135 1.22021 1.24389 1.25292 1.26165 1.26798 1.27842 1.29154 1.29659 1.31272 1.33947 1.35039 1.37306 1.39479 1.40691 1.41495 1.43034 1.45264 1.45643 1.47404 1.48009 1.50182 1.54216 1.54729 1.56623 1.57041 1.57895 1.58977 1.59567 1.60223 1.60708 1.61971 1.62968 1.64811 1.65901 1.66383 1.67627 1.68602 1.70092 1.70260 1.71628 1.72358 1.73710 1.74567 1.75218 1.76149 1.77103 1.78221 1.78706 1.80603 1.82217 1.82425 1.83872 1.86054 1.87341 1.88886 1.90959 1.91156 1.93387 1.94332 1.96500 1.98179 1.99985 2.01865 2.03004 2.05601 2.05721 2.07779 2.10978 2.12508 2.13741 2.16788 2.17353 2.19044 2.19695 2.20820 2.29017 2.33054 2.38213 2.42810 2.44649 2.45510 2.46887 2.47875 2.49851 2.50061 2.50674 2.51436 2.52674 2.52939 2.53292 2.54168 2.57613 2.60802 2.61541 2.62865 2.66052 2.68592 2.71070 2.72583 2.77392 2.78783 2.79131 2.80477 2.81022 2.82971 2.86124 2.87319 2.89562 2.91418 2.92988 2.95771 2.96578 2.98459 3.02022 3.02282 3.03434 3.06188 3.07127 3.09627 3.11474 3.13200 3.17290 3.18798 3.21289 3.27822 3.31441 3.34994 3.36361 3.40611 3.48078 3.49691 3.61364 3.76083 3.77510 3.79094 3.79347 3.80651 3.81212 3.81765 3.87517 3.89839 3.96707 3.98642 4.00456 4.01498 4.05170 4.15515 4.51975 4.85398 5.00046 5.05995 5.07633 5.08691 5.10905 5.15548 5.16724 5.22851 5.38683 5.45568 5.49324 5.69163 5.83292 7.14304 7.91502 7.95184 7.97294 13.93442 13.95654 14.01447 17.30107 17.34578 17.35028 17.35698 17.43665 17.44968 17.45894 17.49277 17.50258 23.81223 23.84135 23.84767 23.90026 23.91419 23.93472 35.48589 35.56573 49.88603 49.89793 49.90490 50.01873 163.26773 189.10392 189.12521 189.16426 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.299921 0.143856 -0.291380 -0.257056 -0.083242 -0.162407 -0.111728 -0.356752 0.606179 -0.379943 -0.570637 -0.179765 0.016420 -0.375224 -0.306561 -0.264308 0.282343 0.243461 0.197927 0.189649 0.194031 0.209874 0.191975 0.198517 0.185185 0.187312 0.192352 -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 S S S P O O O O N N C C C C C C 0.299921 0.143856 -0.291380 -0.257056 -0.083242 -0.162407 -0.111728 -0.356752 0.606179 -0.379943 -0.044833 -0.179765 0.016420 0.206383 0.293805 0.300541 0.00000 -2.48838720e+00 -4.96440888e-01 -1.32791044e-01 2.64844076e+02 1.21888186e+00 2.43572475e+02 3.51403026e+00 -3.16659065e+00 2.18684415e+02 -12.4967 -10.7764 0.0008 0.0019 0.0021 6.8091 23.2716 49.0811 62.4799 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9577 49.0354 62.2166 78.9363 85.9629 96.1248 102.7905 108.7547 118.4163 131.2992 153.8992 161.9960 169.2957 193.1675 210.8069 224.0955 275.0014 293.9117 324.1951 337.1571 367.0780 377.1849 416.6296 427.3196 440.6251 499.6938 534.3894 582.0842 595.6255 616.3017 626.0434 653.5075 741.5061 760.7608 772.5750 781.6023 921.2710 951.6277 985.3793 1006.3537 1031.3388 1141.8384 1165.2871 1168.5705 1169.6446 1188.2775 1189.9479 1211.8682 1257.8064 1299.9626 1332.8933 1366.3428 1454.8745 1470.9512 1471.1148 1473.7905 1477.3016 1479.8966 1480.5514 1481.9130 1482.2291 1484.9944 1623.9985 1719.2320 3043.7496 3049.3671 3051.6320 3093.1685 3123.9065 3133.7144 3134.4807 3154.1133 3161.6774 3172.1035 3175.0091 5.3755 5.4083 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2181.9572259 1.502E-9 1.157E-5 0.1894846 0.2086201 -2181.7486058 -2181.7476616 -2181.8168156 -9.7460786,6.3048822,3.4411963,-11.6002779,9.6158219,0.767849 C01 [X(C6H11N2O4P1S3)] -2.2603339 1.1574574 -0.085678 -0.8618951 -0.094103 -0.16648 -0.2872026 -0.2465074 -0.0732304 -0.2283418 -0.1680294 -0.516596 -0.2181979 0.4007872 0.0906443 0.3875105 -0.5357836 0.0751866 0.2273939 -0.101696 -0.147782 -1.4971367 -0.373108 -0.0811558 -0.4147645 -0.6905685 0.0121715 -0.2379195 -0.0932351 -0.5528415 3.3752245 0.3283592 0.0366842 0.418988 2.4702326 -0.2828989 0.512052 0.3859551 2.2407665 -0.8805965 -0.0423506 -0.0853231 0.0645891 -1.8621641 0.7325062 -0.2984419 0.6150436 -1.3069953 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0.0940467 -0.0350836 0.0088973 0.0449554 -0.0229868 0.0597666 261.627661|-9.1924552|240.6593155|-5.4671942|-10.1113654|224.8139895 -0.000007319 -0.000002925 -0.000012311 0.000001464 0.000008305 0.000012153 -0.000015494 -0.000017906 -0.000020469 0.000015515 0.000017418 0.000018775 -0.000010244 -0.000005708 -0.000038859 0.000005069 -0.000016142 -0.000026831 0.000016703 0.000000880 0.000009940 -0.000003089 0.000008510 0.000005214 -0.000005285 -0.000002370 -0.000003546 0.000007347 -0.000004032 -0.000003008 -0.000023127 0.000006693 0.000015395 0.000009319 -0.000007293 0.000010283 -0.000017270 0.000011721 0.000021423 0.000013854 -0.000010036 0.000031603 0.000010129 0.000017024 0.000002205 -0.000004214 0.000004002 0.000002655 -0.000010106 -0.000005389 -0.000001479 -0.000014035 -0.000005501 0.000003972 0.000002288 -0.000002887 -0.000015814 -0.000003050 -0.000001737 -0.000005932 0.000004386 0.000001366 -0.000006697 0.000010638 -0.000003405 -0.000012474 0.000011675 0.000001254 -0.000004385 0.000002751 -0.000001086 -0.000007994 -0.000002993 0.000002026 0.000011181 0.000001817 0.000002228 0.000004821 0.000003270 0.000004990 0.000010178 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1313,-.0041,-1.9663;-2.6512,-.1891,1.3883;3.7968,.6872,-.0158;2.0575,-.1919,-.0774;1.9864,-1.7772,.1534;.9809,.3022,1.0253;-3.3009,2.0851,.1943;-1.101,-2.3178,.7732;-1.3253,-.6005,-.7743;-1.9115,.6368,-.9696;-.3879,-1.0692,-1.7602;-1.5372,-1.2438,.4182;-2.6096,.9649,.0577;2.2372,-2.3819,1.4538;.7231,1.706,1.2774;-3.2601,3.0149,-.9228;-.0889,-2.0799,-1.4972;-.8482,-1.0566,-2.7484;3.2432,-2.1321,1.7973;2.1523,-3.4549,1.2953;1.4888,-2.046,2.1715;1.6241,2.1959,1.6506;-.0545,1.7316,2.0382;.373,2.1983,.3676;-3.6726,2.5416,-1.8154;-2.2329,3.3363,-1.1032;-3.8775,3.8539,-.6112; Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H11N2O4PS3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1313,-.0041,-1.9663;-2.6512,-.1891,1.3883;3.7968,.6872,-.0158;2.0575,-.1919,-.0774;1.9864,-1.7772,.1534;.9809,.3022,1.0253;-3.3009,2.0851,.1943;-1.101,-2.3178,.7732;-1.3253,-.6005,-.7743;-1.9115,.6368,-.9696;-.3879,-1.0692,-1.7602;-1.5372,-1.2438,.4182;-2.6096,.9649,.0577;2.2372,-2.3819,1.4538;.7231,1.706,1.2774;-3.2601,3.0149,-.9228;-.0889,-2.0799,-1.4972;-.8482,-1.0566,-2.7484;3.2432,-2.1321,1.7973;2.1523,-3.4549,1.2953;1.4888,-2.046,2.1715;1.6241,2.1959,1.6506;-.0545,1.7316,2.0382;.373,2.1983,.3676;-3.6726,2.5416,-1.8154;-2.2329,3.3363,-1.1032;-3.8775,3.8539,-.6112; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Methidathion CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 466 A 450 A 450 720 466 78 78 1822.9738523621 27 27 27 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 -0.0346301724 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.059150 0.000000 3.374511 6.656998 0.000000 2.112156 4.931550 1.949784 0.000000 2.892803 5.055072 3.062558 1.603549 0.000000 3.011051 3.683051 3.026805 1.618430 2.468782 0.000000 5.355078 2.649532 7.237065 5.828466 6.547809 4.712000 0.000000 4.223919 2.704255 5.800071 3.901184 3.195028 3.355910 4.955873 0.000000 2.794893 2.569862 5.335657 3.477945 3.634899 3.061360 3.471789 2.322597 0.000000 3.265380 2.605634 5.787656 4.151629 4.720381 3.529555 2.320033 3.524829 1.382989 0.000000 1.866757 3.976234 4.862016 3.095379 3.130528 3.393128 4.717534 2.913038 1.438917 2.420108 0.000000 3.787328 1.815062 5.689336 3.778116 3.573534 3.016508 3.773915 1.212364 1.371472 2.367075 2.469218 0.000000 4.362323 1.761851 6.412859 4.810274 5.352684 3.777213 1.323406 3.682966 2.189055 1.284656 3.518278 2.481616 0.000000 4.309771 5.358064 3.743149 2.678213 1.455863 2.994350 7.225710 3.407462 4.563916 5.674272 4.352457 4.075996 6.053255 0.000000 3.689580 3.871673 3.486798 2.686698 3.871930 1.449424 4.184455 4.446714 3.704825 3.624073 4.261862 3.814312 3.625546 4.362877 0.000000 5.430234 3.997271 7.486005 6.267006 7.186636 5.398147 1.453996 5.998066 4.103249 2.734294 5.062708 4.785786 2.363728 8.061892 4.734995 0.000000 2.453114 4.297311 4.994948 3.191742 2.668856 3.630662 5.524965 2.497153 2.059136 3.313729 1.086308 2.542757 4.247639 3.769628 4.763521 6.028586 0.000000 2.374399 4.595217 5.664263 4.040445 4.120048 4.408279 4.954295 3.749210 2.081535 2.676230 1.090250 3.246151 3.881097 5.379104 5.129187 5.072199 1.785871 0.000000 4.811823 6.219812 3.397416 2.947005 2.099506 3.411726 7.948567 4.467104 5.461711 6.472551 5.193289 5.054011 6.846415 1.091955 4.620884 8.728336 4.686044 6.209665 0.000000 4.856816 5.809200 4.645443 3.541224 2.036212 3.944665 7.851141 3.485544 4.952213 6.195652 4.634647 4.389780 6.613742 1.087936 5.355156 8.721925 3.835547 5.577324 1.786531 0.000000 4.628054 4.604383 4.193067 2.969653 2.095843 2.661891 6.626932 2.955630 4.322759 5.350332 4.464767 3.588006 5.507317 1.090016 3.932373 7.598646 3.993662 5.535880 1.795972 1.786831 0.000000 4.262068 4.902524 3.126312 2.979192 4.261221 2.095441 5.136986 5.345047 4.732749 4.668729 5.132507 4.831566 4.688009 4.622839 1.091302 5.581084 5.579008 6.003539 4.623285 5.686488 4.275905 0.000000 4.522685 3.294594 4.487961 3.554739 4.475372 2.034978 3.750216 4.369616 3.868300 3.700556 4.731112 3.698100 3.322534 4.744934 1.088148 4.548637 5.198817 5.596026 5.085404 5.685182 4.082894 1.784161 0.000000 3.297356 3.985848 3.762005 2.957800 4.295679 2.096970 3.679698 4.767837 3.467145 3.073319 3.972753 3.936911 3.242439 5.062891 1.092084 3.940971 4.689707 4.668496 5.388361 5.998694 4.744778 1.792052 1.786403 0.000000 5.438774 4.331799 7.903706 6.582302 7.385924 5.894024 2.094141 6.076897 4.057884 2.728560 4.881633 4.886587 2.669175 8.357883 5.439305 1.091303 5.856847 4.668458 9.095247 8.919834 7.973789 6.339369 5.347600 4.609766 0.000000 4.818857 4.337192 6.675157 5.648768 6.747542 4.905620 2.095079 6.063970 4.053442 2.721872 4.821274 4.876108 2.667068 7.695331 4.130775 1.091250 5.838472 4.891010 8.264665 8.432260 7.317375 4.874485 4.145913 3.201429 1.792031 0.000000 6.465903 4.674148 8.323261 7.202601 8.165655 6.236695 2.027250 6.907644 5.136281 3.787218 6.142817 5.702896 3.225077 8.974311 5.417169 1.087240 7.095641 6.152776 9.609218 9.664898 8.446804 6.175117 5.112569 4.665360 1.792801 1.792879 0.000000 C6H11N2O4PS3 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 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0719,-1.0309,1.6962;-2.5058,1.3941,-.9334;3.4637,-1.5365,-.6299;2.0238,-.3507,-.0624;2.3817,1.1608,.3362;.8595,-.086,-1.1549;-3.7476,-.9273,-.6358;-.4443,2.6504,.2853;-1.1287,.5768,1.0766;-2.0264,-.4494,.8445;-.1048,.3703,2.0662;-1.1544,1.6685,.2469;-2.7819,-.1616,-.1538;2.7919,2.1458,-.6542;.2358,-1.165,-1.8949;-3.9632,-2.2004,.0328;.4557,1.294,2.1789;-.5564,.0842,3.0163;3.6957,1.8102,-1.167;2.9972,3.054,-.0915;1.9843,2.3173,-1.3659;.9741,-1.6752,-2.5158;-.5164,-.6947,-2.5251;-.238,-1.872,-1.2106;-4.238,-2.0307,1.0752;-3.0609,-2.811,-.0279;-4.7816,-2.6666,-.5104; 0.5860596 0.2591982 0.2333048 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= 450 RedAO= T EigKep= 1.44D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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= 463 461 462 462 463 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2181.95722591707 -2181.95722592 1 2.177322475531e+03 -8.811175801354e+03 2.628954027834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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. PT446.700S 2024-05-16T20:22:42.000 -88.89978 -88.87170 -88.81858 -77.19926 -19.19402 -19.16813 -19.16678 -19.13126 -14.41394 -14.36494 -10.32716 -10.31599 -10.25933 -10.22976 -10.22742 -10.22518 -7.98659 -7.95834 -7.90641 -6.68140 -5.94954 -5.94656 -5.94131 -5.92214 -5.91834 -5.91222 -5.87077 -5.86321 -5.86284 -4.84366 -4.84304 -4.84149 -1.12279 -1.09370 -1.08846 -1.04672 -1.04517 -0.88947 -0.82114 -0.80281 -0.76192 -0.73369 -0.71117 -0.70611 -0.68204 -0.65100 -0.58675 -0.57120 -0.53914 -0.52950 -0.52527 -0.51514 -0.49228 -0.48688 -0.48087 -0.47111 -0.46505 -0.45001 -0.44698 -0.44490 -0.43808 -0.42544 -0.40554 -0.39930 -0.38193 -0.38035 -0.35944 -0.35633 -0.34370 -0.33917 -0.32897 -0.31497 -0.30231 -0.29972 -0.28214 -0.26100 -0.25249 -0.24726 -0.03260 -0.02560 -0.01817 -0.01452 -0.00066 0.00336 0.01065 0.01174 0.01649 0.02827 0.03027 0.03414 0.03734 0.04104 0.04543 0.05102 0.05229 0.05803 0.06280 0.06894 0.06935 0.07268 0.07700 0.08095 0.08868 0.09114 0.09353 0.09962 0.10147 0.10409 0.10687 0.11104 0.11351 0.11896 0.12135 0.12721 0.12984 0.13672 0.14027 0.14115 0.14658 0.15014 0.15356 0.15975 0.16158 0.16898 0.17217 0.17639 0.17785 0.17927 0.18427 0.19157 0.19529 0.19917 0.20345 0.20805 0.21188 0.21728 0.22376 0.22909 0.23102 0.23575 0.23816 0.24464 0.25196 0.25837 0.26656 0.26810 0.27356 0.27458 0.27943 0.28560 0.28874 0.29089 0.29656 0.29730 0.30286 0.30942 0.31377 0.31543 0.32209 0.32696 0.32898 0.34009 0.34075 0.34592 0.34780 0.35361 0.35956 0.36580 0.36674 0.37247 0.37533 0.38586 0.38838 0.39261 0.39725 0.40948 0.41924 0.42363 0.44040 0.44745 0.45731 0.46470 0.46641 0.47945 0.49220 0.51357 0.51601 0.53095 0.53582 0.55213 0.56139 0.56483 0.57614 0.57841 0.58818 0.60300 0.62125 0.62977 0.63528 0.64037 0.65294 0.65810 0.66521 0.66792 0.68104 0.69849 0.70112 0.70175 0.71450 0.72486 0.72996 0.73528 0.74567 0.75051 0.76095 0.77420 0.78851 0.80860 0.81767 0.82677 0.83040 0.83393 0.83975 0.85166 0.85841 0.86517 0.87435 0.87717 0.88696 0.90216 0.90484 0.92595 0.93055 0.95049 0.95614 0.97740 0.98004 0.98647 0.99513 1.00990 1.01776 1.02915 1.03915 1.06113 1.07289 1.08208 1.09072 1.10845 1.11477 1.12041 1.13123 1.14177 1.15668 1.17269 1.19758 1.21135 1.22021 1.24389 1.25292 1.26165 1.26798 1.27842 1.29154 1.29659 1.31272 1.33947 1.35039 1.37306 1.39479 1.40691 1.41495 1.43034 1.45264 1.45643 1.47404 1.48009 1.50182 1.54216 1.54729 1.56623 1.57041 1.57895 1.58977 1.59567 1.60223 1.60708 1.61971 1.62968 1.64811 1.65901 1.66383 1.67627 1.68602 1.70092 1.70260 1.71628 1.72358 1.73710 1.74567 1.75218 1.76149 1.77103 1.78221 1.78706 1.80603 1.82217 1.82425 1.83872 1.86054 1.87341 1.88886 1.90959 1.91156 1.93387 1.94332 1.96500 1.98179 1.99985 2.01865 2.03004 2.05601 2.05721 2.07779 2.10978 2.12508 2.13741 2.16788 2.17353 2.19044 2.19695 2.20820 2.29017 2.33054 2.38213 2.42810 2.44649 2.45510 2.46887 2.47875 2.49851 2.50061 2.50674 2.51436 2.52674 2.52939 2.53292 2.54168 2.57613 2.60802 2.61541 2.62865 2.66052 2.68592 2.71070 2.72583 2.77392 2.78783 2.79131 2.80477 2.81022 2.82971 2.86124 2.87319 2.89562 2.91418 2.92988 2.95771 2.96578 2.98459 3.02022 3.02282 3.03434 3.06188 3.07127 3.09627 3.11474 3.13200 3.17290 3.18798 3.21289 3.27822 3.31441 3.34994 3.36361 3.40611 3.48078 3.49691 3.61364 3.76083 3.77510 3.79094 3.79347 3.80650 3.81212 3.81765 3.87517 3.89839 3.96707 3.98642 4.00456 4.01498 4.05170 4.15515 4.51975 4.85398 5.00046 5.05995 5.07633 5.08691 5.10905 5.15548 5.16724 5.22851 5.38683 5.45568 5.49324 5.69163 5.83292 7.14304 7.91502 7.95184 7.97294 13.93442 13.95654 14.01447 17.30107 17.34578 17.35028 17.35698 17.43665 17.44968 17.45894 17.49277 17.50258 23.81223 23.84135 23.84767 23.90026 23.91419 23.93472 35.48589 35.56573 49.88603 49.89793 49.90490 50.01873 163.26773 189.10392 189.12521 189.16426 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.299921 0.143856 -0.291380 -0.257057 -0.083242 -0.162407 -0.111728 -0.356752 0.606178 -0.379942 -0.570637 -0.179765 0.016419 -0.375224 -0.306561 -0.264308 0.282343 0.243461 0.197927 0.189649 0.194031 0.209874 0.191975 0.198517 0.185185 0.187312 0.192352 -0.00000 -6.3248 -1.2618 -0.3375 6.4583 -126.0913 -126.2833 -115.7878 22.1994 -3.7821 1.0978 -3.3705 -3.5625 6.9330 22.1994 -3.7821 1.0978 -110.2442 -18.2613 8.1111 -26.1235 9.5181 0.8935 -12.7420 7.9733 -13.5639 -6.1997 -4180.8309 -1559.9914 -905.1112 361.1535 -41.3338 193.0358 -5.9547 -7.3678 22.8692 -823.4368 -887.2512 -407.4696 -27.9888 -1.0732 22.4296 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-314 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Methidathion CONF24 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2181.9572259 RMSD=2.394e-09 Dipole=-2.2603336,1.1574576,-0.0856783 Quadrupole=-9.7460771,6.3048807,3.4411964,-11.6002756,9.6158239,0.7678491 PG=C01 [X(C6H11N2O4P1S3)] 0 1.1312779183 -0.0040835816 -1.9663320264 0 -2.6511665944 -0.1891166763 1.3883468684 0 3.7967813054 0.6872028045 -0.0158093617 0 2.0575186231 -0.1919034435 -0.0774155983 0 1.9863787513 -1.7771565655 0.1534137319 0 0.9808732059 0.3021729108 1.0253253592 0 -3.30088619 2.0850918287 0.1942523436 0 -1.1009695802 -2.3178453658 0.7732053982 0 -1.3253069727 -0.6004812529 -0.7743062583 0 -1.9115129751 0.63679999 -0.9696398029 0 -0.3878720723 -1.0692023735 -1.7602061885 0 -1.5371942684 -1.2438203345 0.4182348316 0 -2.6096428504 0.9648566499 0.0576555907 0 2.2372229171 -2.3818822471 1.4537683094 0 0.7231355711 1.7060436848 1.2774138194 0 -3.2600785267 3.0149381659 -0.922807941 0 -0.0888552296 -2.0798878433 -1.4972074797 0 -0.8482089331 -1.0565738218 -2.7484247278 0 3.2431964838 -2.132132087 1.7972895299 0 2.1522771648 -3.4548605766 1.2953175114 0 1.4887519776 -2.0460240359 2.1714909134 0 1.6240778797 2.1958825722 1.6506446764 0 -0.0544741518 1.7316338053 2.0381597576 0 0.3729839484 2.1982605654 0.367598188 0 -3.6725549358 2.5416353305 -1.8154384033 0 -2.2329406979 3.3363266276 -1.1031523563 0 -3.8774934877 3.8538563656 -0.6111912643 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H11N2O4PS3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1313,-.0041,-1.9663;-2.6512,-.1891,1.3883;3.7968,.6872,-.0158;2.0575,-.1919,-.0774;1.9864,-1.7772,.1534;.9809,.3022,1.0253;-3.3009,2.0851,.1943;-1.101,-2.3178,.7732;-1.3253,-.6005,-.7743;-1.9115,.6368,-.9696;-.3879,-1.0692,-1.7602;-1.5372,-1.2438,.4182;-2.6096,.9649,.0577;2.2372,-2.3819,1.4538;.7231,1.706,1.2774;-3.2601,3.0149,-.9228;-.0889,-2.0799,-1.4972;-.8482,-1.0566,-2.7484;3.2432,-2.1321,1.7973;2.1523,-3.4549,1.2953;1.4888,-2.046,2.1715;1.6241,2.1959,1.6506;-.0545,1.7316,2.0382;.373,2.1983,.3676;-3.6726,2.5416,-1.8154;-2.2329,3.3363,-1.1032;-3.8775,3.8539,-.6112; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Methidathion CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 466 A 450 A 450 720 466 78 78 1822.9738523621 27 27 27 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 -0.0346301724 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.059150 0.000000 3.374511 6.656998 0.000000 2.112156 4.931550 1.949784 0.000000 2.892803 5.055072 3.062558 1.603549 0.000000 3.011051 3.683051 3.026805 1.618430 2.468782 0.000000 5.355078 2.649532 7.237065 5.828466 6.547809 4.712000 0.000000 4.223919 2.704255 5.800071 3.901184 3.195028 3.355910 4.955873 0.000000 2.794893 2.569862 5.335657 3.477945 3.634899 3.061360 3.471789 2.322597 0.000000 3.265380 2.605634 5.787656 4.151629 4.720381 3.529555 2.320033 3.524829 1.382989 0.000000 1.866757 3.976234 4.862016 3.095379 3.130528 3.393128 4.717534 2.913038 1.438917 2.420108 0.000000 3.787328 1.815062 5.689336 3.778116 3.573534 3.016508 3.773915 1.212364 1.371472 2.367075 2.469218 0.000000 4.362323 1.761851 6.412859 4.810274 5.352684 3.777213 1.323406 3.682966 2.189055 1.284656 3.518278 2.481616 0.000000 4.309771 5.358064 3.743149 2.678213 1.455863 2.994350 7.225710 3.407462 4.563916 5.674272 4.352457 4.075996 6.053255 0.000000 3.689580 3.871673 3.486798 2.686698 3.871930 1.449424 4.184455 4.446714 3.704825 3.624073 4.261862 3.814312 3.625546 4.362877 0.000000 5.430234 3.997271 7.486005 6.267006 7.186636 5.398147 1.453996 5.998066 4.103249 2.734294 5.062708 4.785786 2.363728 8.061892 4.734995 0.000000 2.453114 4.297311 4.994948 3.191742 2.668856 3.630662 5.524965 2.497153 2.059136 3.313729 1.086308 2.542757 4.247639 3.769628 4.763521 6.028586 0.000000 2.374399 4.595217 5.664263 4.040445 4.120048 4.408279 4.954295 3.749210 2.081535 2.676230 1.090250 3.246151 3.881097 5.379104 5.129187 5.072199 1.785871 0.000000 4.811823 6.219812 3.397416 2.947005 2.099506 3.411726 7.948567 4.467104 5.461711 6.472551 5.193289 5.054011 6.846415 1.091955 4.620884 8.728336 4.686044 6.209665 0.000000 4.856816 5.809200 4.645443 3.541224 2.036212 3.944665 7.851141 3.485544 4.952213 6.195652 4.634647 4.389780 6.613742 1.087936 5.355156 8.721925 3.835547 5.577324 1.786531 0.000000 4.628054 4.604383 4.193067 2.969653 2.095843 2.661891 6.626932 2.955630 4.322759 5.350332 4.464767 3.588006 5.507317 1.090016 3.932373 7.598646 3.993662 5.535880 1.795972 1.786831 0.000000 4.262068 4.902524 3.126312 2.979192 4.261221 2.095441 5.136986 5.345047 4.732749 4.668729 5.132507 4.831566 4.688009 4.622839 1.091302 5.581084 5.579008 6.003539 4.623285 5.686488 4.275905 0.000000 4.522685 3.294594 4.487961 3.554739 4.475372 2.034978 3.750216 4.369616 3.868300 3.700556 4.731112 3.698100 3.322534 4.744934 1.088148 4.548637 5.198817 5.596026 5.085404 5.685182 4.082894 1.784161 0.000000 3.297356 3.985848 3.762005 2.957800 4.295679 2.096970 3.679698 4.767837 3.467145 3.073319 3.972753 3.936911 3.242439 5.062891 1.092084 3.940971 4.689707 4.668496 5.388361 5.998694 4.744778 1.792052 1.786403 0.000000 5.438774 4.331799 7.903706 6.582302 7.385924 5.894024 2.094141 6.076897 4.057884 2.728560 4.881633 4.886587 2.669175 8.357883 5.439305 1.091303 5.856847 4.668458 9.095247 8.919834 7.973789 6.339369 5.347600 4.609766 0.000000 4.818857 4.337192 6.675157 5.648768 6.747542 4.905620 2.095079 6.063970 4.053442 2.721872 4.821274 4.876108 2.667068 7.695331 4.130775 1.091250 5.838472 4.891010 8.264665 8.432260 7.317375 4.874485 4.145913 3.201429 1.792031 0.000000 6.465903 4.674148 8.323261 7.202601 8.165655 6.236695 2.027250 6.907644 5.136281 3.787218 6.142817 5.702896 3.225077 8.974311 5.417169 1.087240 7.095641 6.152776 9.609218 9.664898 8.446804 6.175117 5.112569 4.665360 1.792801 1.792879 0.000000 C6H11N2O4PS3 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 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0719,-1.0309,1.6962;-2.5058,1.3941,-.9334;3.4637,-1.5365,-.6299;2.0238,-.3507,-.0624;2.3817,1.1608,.3362;.8595,-.086,-1.1549;-3.7476,-.9273,-.6358;-.4443,2.6504,.2853;-1.1287,.5768,1.0766;-2.0264,-.4494,.8445;-.1048,.3703,2.0662;-1.1544,1.6685,.2469;-2.7819,-.1616,-.1538;2.7919,2.1458,-.6542;.2358,-1.165,-1.8949;-3.9632,-2.2004,.0328;.4557,1.294,2.1789;-.5564,.0842,3.0163;3.6957,1.8102,-1.167;2.9972,3.054,-.0915;1.9843,2.3173,-1.3659;.9741,-1.6752,-2.5158;-.5164,-.6947,-2.5251;-.238,-1.872,-1.2106;-4.238,-2.0307,1.0752;-3.0609,-2.811,-.0279;-4.7816,-2.6666,-.5104; 0.5860596 0.2591982 0.2333048 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= 450 RedAO= T EigKep= 1.44D-05 NBF= 450 NBsUse= 450 1.00D-06 EigRej= -1.00D+00 NBFU= 450 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= 463 461 462 462 463 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2181.95722591707 -2181.95722592 1 2.177322475531e+03 -8.811175801354e+03 2.628954027834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246282266 LenY= 4246064644 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 4.8426 256.03 0.0109 0.000 76 79 0.14232 78 79 0.62774 78 80 -0.19628 78 81 0.15099 -2181.77926357 2 Singlet-A 5.1703 239.80 0.0004 0.000 75 79 -0.12128 77 79 0.48869 77 80 -0.21148 77 81 -0.40148 78 81 -0.10917 3 Singlet-A 5.2852 234.59 0.0824 0.000 77 79 0.12293 77 80 0.13510 77 81 0.14883 78 79 0.20271 78 80 0.59705 4 Singlet-A 5.3083 233.56 0.0044 0.000 77 79 0.34351 77 80 0.46265 77 81 0.21148 77 82 0.18201 78 80 -0.23794 5 Singlet-A 5.3940 229.85 0.0107 0.000 76 79 0.28383 76 80 -0.18009 76 81 -0.20717 77 81 -0.10163 78 79 -0.18929 78 81 0.52947 6 Singlet-A 5.5784 222.26 0.0499 0.000 76 79 0.52489 76 81 -0.14343 78 81 -0.34101 78 82 -0.21541 7 Singlet-A 5.5788 222.24 0.1101 0.000 76 80 -0.25772 76 81 -0.28437 78 80 -0.10786 78 81 -0.16086 78 82 0.52491 8 Singlet-A 5.6752 218.47 0.0050 0.000 76 79 0.18307 76 80 0.22713 77 79 0.19374 77 80 -0.36774 77 81 0.38198 78 81 0.12317 78 82 0.17966 9 Singlet-A 5.6939 217.75 0.0245 0.000 76 79 0.15151 76 80 0.34860 76 81 0.24772 77 79 -0.16202 77 80 0.16025 77 81 -0.27987 78 82 0.31905 10 Singlet-A 5.7971 213.87 0.0336 0.000 75 79 -0.33079 75 81 0.22815 75 82 -0.13708 77 79 -0.19111 77 80 -0.17736 77 82 0.44805 PT17362.900S 2024-05-16T20:34:54.000 -88.89978 -88.87170 -88.81858 -77.19926 -19.19402 -19.16813 -19.16678 -19.13126 -14.41394 -14.36494 -10.32716 -10.31599 -10.25933 -10.22976 -10.22742 -10.22518 -7.98659 -7.95834 -7.90641 -6.68140 -5.94954 -5.94656 -5.94131 -5.92214 -5.91834 -5.91222 -5.87077 -5.86321 -5.86284 -4.84366 -4.84304 -4.84149 -1.12279 -1.09370 -1.08846 -1.04672 -1.04517 -0.88947 -0.82114 -0.80281 -0.76192 -0.73369 -0.71117 -0.70611 -0.68204 -0.65100 -0.58675 -0.57120 -0.53914 -0.52950 -0.52527 -0.51514 -0.49228 -0.48688 -0.48087 -0.47111 -0.46505 -0.45001 -0.44698 -0.44490 -0.43808 -0.42544 -0.40554 -0.39930 -0.38193 -0.38035 -0.35944 -0.35633 -0.34370 -0.33917 -0.32897 -0.31497 -0.30231 -0.29972 -0.28214 -0.26100 -0.25249 -0.24726 -0.03260 -0.02560 -0.01817 -0.01452 -0.00066 0.00336 0.01065 0.01174 0.01649 0.02827 0.03027 0.03414 0.03734 0.04104 0.04543 0.05102 0.05229 0.05803 0.06280 0.06894 0.06935 0.07268 0.07700 0.08095 0.08868 0.09114 0.09353 0.09962 0.10147 0.10409 0.10687 0.11104 0.11351 0.11896 0.12135 0.12721 0.12984 0.13672 0.14027 0.14115 0.14658 0.15014 0.15356 0.15975 0.16158 0.16898 0.17217 0.17639 0.17785 0.17927 0.18427 0.19157 0.19529 0.19917 0.20345 0.20805 0.21188 0.21728 0.22376 0.22909 0.23102 0.23575 0.23816 0.24464 0.25196 0.25837 0.26656 0.26810 0.27356 0.27458 0.27943 0.28560 0.28874 0.29089 0.29656 0.29730 0.30286 0.30942 0.31377 0.31543 0.32209 0.32696 0.32898 0.34009 0.34075 0.34592 0.34780 0.35361 0.35956 0.36580 0.36674 0.37247 0.37533 0.38586 0.38838 0.39261 0.39725 0.40948 0.41924 0.42363 0.44040 0.44745 0.45731 0.46470 0.46641 0.47945 0.49220 0.51357 0.51601 0.53095 0.53582 0.55213 0.56139 0.56483 0.57614 0.57841 0.58818 0.60300 0.62125 0.62977 0.63528 0.64037 0.65294 0.65810 0.66521 0.66792 0.68104 0.69849 0.70112 0.70175 0.71450 0.72486 0.72996 0.73528 0.74567 0.75051 0.76095 0.77420 0.78851 0.80860 0.81767 0.82677 0.83040 0.83393 0.83975 0.85166 0.85841 0.86517 0.87435 0.87717 0.88696 0.90216 0.90484 0.92595 0.93055 0.95049 0.95614 0.97740 0.98004 0.98647 0.99513 1.00990 1.01776 1.02915 1.03915 1.06113 1.07289 1.08208 1.09072 1.10845 1.11477 1.12041 1.13123 1.14177 1.15668 1.17269 1.19758 1.21135 1.22021 1.24389 1.25292 1.26165 1.26798 1.27842 1.29154 1.29659 1.31272 1.33947 1.35039 1.37306 1.39479 1.40691 1.41495 1.43034 1.45264 1.45643 1.47404 1.48009 1.50182 1.54216 1.54729 1.56623 1.57041 1.57895 1.58977 1.59567 1.60223 1.60708 1.61971 1.62968 1.64811 1.65901 1.66383 1.67627 1.68602 1.70092 1.70260 1.71628 1.72358 1.73710 1.74567 1.75218 1.76149 1.77103 1.78221 1.78706 1.80603 1.82217 1.82425 1.83872 1.86054 1.87341 1.88886 1.90959 1.91156 1.93387 1.94332 1.96500 1.98179 1.99985 2.01865 2.03004 2.05601 2.05721 2.07779 2.10978 2.12508 2.13741 2.16788 2.17353 2.19044 2.19695 2.20820 2.29017 2.33054 2.38213 2.42810 2.44649 2.45510 2.46887 2.47875 2.49851 2.50061 2.50674 2.51436 2.52674 2.52939 2.53292 2.54168 2.57613 2.60802 2.61541 2.62865 2.66052 2.68592 2.71070 2.72583 2.77392 2.78783 2.79131 2.80477 2.81022 2.82971 2.86124 2.87319 2.89562 2.91418 2.92988 2.95771 2.96578 2.98459 3.02022 3.02282 3.03434 3.06188 3.07127 3.09627 3.11474 3.13200 3.17290 3.18798 3.21289 3.27822 3.31441 3.34994 3.36361 3.40611 3.48078 3.49691 3.61364 3.76083 3.77510 3.79094 3.79347 3.80650 3.81212 3.81765 3.87517 3.89839 3.96707 3.98642 4.00456 4.01498 4.05170 4.15515 4.51975 4.85398 5.00046 5.05995 5.07633 5.08691 5.10905 5.15548 5.16724 5.22851 5.38683 5.45568 5.49324 5.69163 5.83292 7.14304 7.91502 7.95184 7.97294 13.93442 13.95654 14.01447 17.30107 17.34578 17.35028 17.35698 17.43665 17.44968 17.45894 17.49277 17.50258 23.81223 23.84135 23.84767 23.90026 23.91419 23.93472 35.48589 35.56573 49.88603 49.89793 49.90490 50.01873 163.26773 189.10392 189.12521 189.16426 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H 0.299921 0.143856 -0.291380 -0.257057 -0.083242 -0.162407 -0.111728 -0.356752 0.606178 -0.379942 -0.570637 -0.179765 0.016419 -0.375224 -0.306561 -0.264308 0.282343 0.243461 0.197927 0.189649 0.194031 0.209874 0.191975 0.198517 0.185185 0.187312 0.192352 -0.00000 -6.3248 -1.2618 -0.3375 6.4583 -126.0913 -126.2833 -115.7878 22.1994 -3.7821 1.0978 -3.3705 -3.5625 6.9330 22.1994 -3.7821 1.0978 -110.2442 -18.2613 8.1111 -26.1235 9.5181 0.8935 -12.7420 7.9733 -13.5639 -6.1997 -4180.8309 -1559.9914 -905.1112 361.1535 -41.3338 193.0358 -5.9547 -7.3678 22.8692 -823.4368 -887.2512 -407.4696 -27.9888 -1.0732 22.4296 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-314 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Methidathion CONF24 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2181.9572259 RMSD=2.392e-09 PG=C01 [X(C6H11N2O4P1S3)] 0 1.1312779183 -0.0040835816 -1.9663320264 0 -2.6511665944 -0.1891166763 1.3883468684 0 3.7967813054 0.6872028045 -0.0158093617 0 2.0575186231 -0.1919034435 -0.0774155983 0 1.9863787513 -1.7771565655 0.1534137319 0 0.9808732059 0.3021729108 1.0253253592 0 -3.30088619 2.0850918287 0.1942523436 0 -1.1009695802 -2.3178453658 0.7732053982 0 -1.3253069727 -0.6004812529 -0.7743062583 0 -1.9115129751 0.63679999 -0.9696398029 0 -0.3878720723 -1.0692023735 -1.7602061885 0 -1.5371942684 -1.2438203345 0.4182348316 0 -2.6096428504 0.9648566499 0.0576555907 0 2.2372229171 -2.3818822471 1.4537683094 0 0.7231355711 1.7060436848 1.2774138194 0 -3.2600785267 3.0149381659 -0.922807941 0 -0.0888552296 -2.0798878433 -1.4972074797 0 -0.8482089331 -1.0565738218 -2.7484247278 0 3.2431964838 -2.132132087 1.7972895299 0 2.1522771648 -3.4548605766 1.2953175114 0 1.4887519776 -2.0460240359 2.1714909134 0 1.6240778797 2.1958825722 1.6506446764 0 -0.0544741518 1.7316338053 2.0381597576 0 0.3729839484 2.1982605654 0.367598188 0 -3.6725549358 2.5416353305 -1.8154384033 0 -2.2329406979 3.3363266276 -1.1031523563 0 -3.8774934877 3.8538563656 -0.6111912643 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H11N2O4PS3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1313,-.0041,-1.9663;-2.6512,-.1891,1.3883;3.7968,.6872,-.0158;2.0575,-.1919,-.0774;1.9864,-1.7772,.1534;.9809,.3022,1.0253;-3.3009,2.0851,.1943;-1.101,-2.3178,.7732;-1.3253,-.6005,-.7743;-1.9115,.6368,-.9696;-.3879,-1.0692,-1.7602;-1.5372,-1.2438,.4182;-2.6096,.9649,.0577;2.2372,-2.3819,1.4538;.7231,1.706,1.2774;-3.2601,3.0149,-.9228;-.0889,-2.0799,-1.4972;-.8482,-1.0566,-2.7484;3.2432,-2.1321,1.7973;2.1523,-3.4549,1.2953;1.4888,-2.046,2.1715;1.6241,2.1959,1.6506;-.0545,1.7316,2.0382;.373,2.1983,.3676;-3.6726,2.5416,-1.8154;-2.2329,3.3363,-1.1032;-3.8775,3.8539,-.6112; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methidathion/gaussian/octanol/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Methidathion CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 32 32 31 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 1 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 851 A 755 A 755 1105 851 78 78 1822.9738523621 27 27 27 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 -0.0346301724 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.059150 0.000000 3.374511 6.656998 0.000000 2.112156 4.931550 1.949784 0.000000 2.892803 5.055072 3.062558 1.603549 0.000000 3.011051 3.683051 3.026805 1.618430 2.468782 0.000000 5.355078 2.649532 7.237065 5.828466 6.547809 4.712000 0.000000 4.223919 2.704255 5.800071 3.901184 3.195028 3.355910 4.955873 0.000000 2.794893 2.569862 5.335657 3.477945 3.634899 3.061360 3.471789 2.322597 0.000000 3.265380 2.605634 5.787656 4.151629 4.720381 3.529555 2.320033 3.524829 1.382989 0.000000 1.866757 3.976234 4.862016 3.095379 3.130528 3.393128 4.717534 2.913038 1.438917 2.420108 0.000000 3.787328 1.815062 5.689336 3.778116 3.573534 3.016508 3.773915 1.212364 1.371472 2.367075 2.469218 0.000000 4.362323 1.761851 6.412859 4.810274 5.352684 3.777213 1.323406 3.682966 2.189055 1.284656 3.518278 2.481616 0.000000 4.309771 5.358064 3.743149 2.678213 1.455863 2.994350 7.225710 3.407462 4.563916 5.674272 4.352457 4.075996 6.053255 0.000000 3.689580 3.871673 3.486798 2.686698 3.871930 1.449424 4.184455 4.446714 3.704825 3.624073 4.261862 3.814312 3.625546 4.362877 0.000000 5.430234 3.997271 7.486005 6.267006 7.186636 5.398147 1.453996 5.998066 4.103249 2.734294 5.062708 4.785786 2.363728 8.061892 4.734995 0.000000 2.453114 4.297311 4.994948 3.191742 2.668856 3.630662 5.524965 2.497153 2.059136 3.313729 1.086308 2.542757 4.247639 3.769628 4.763521 6.028586 0.000000 2.374399 4.595217 5.664263 4.040445 4.120048 4.408279 4.954295 3.749210 2.081535 2.676230 1.090250 3.246151 3.881097 5.379104 5.129187 5.072199 1.785871 0.000000 4.811823 6.219812 3.397416 2.947005 2.099506 3.411726 7.948567 4.467104 5.461711 6.472551 5.193289 5.054011 6.846415 1.091955 4.620884 8.728336 4.686044 6.209665 0.000000 4.856816 5.809200 4.645443 3.541224 2.036212 3.944665 7.851141 3.485544 4.952213 6.195652 4.634647 4.389780 6.613742 1.087936 5.355156 8.721925 3.835547 5.577324 1.786531 0.000000 4.628054 4.604383 4.193067 2.969653 2.095843 2.661891 6.626932 2.955630 4.322759 5.350332 4.464767 3.588006 5.507317 1.090016 3.932373 7.598646 3.993662 5.535880 1.795972 1.786831 0.000000 4.262068 4.902524 3.126312 2.979192 4.261221 2.095441 5.136986 5.345047 4.732749 4.668729 5.132507 4.831566 4.688009 4.622839 1.091302 5.581084 5.579008 6.003539 4.623285 5.686488 4.275905 0.000000 4.522685 3.294594 4.487961 3.554739 4.475372 2.034978 3.750216 4.369616 3.868300 3.700556 4.731112 3.698100 3.322534 4.744934 1.088148 4.548637 5.198817 5.596026 5.085404 5.685182 4.082894 1.784161 0.000000 3.297356 3.985848 3.762005 2.957800 4.295679 2.096970 3.679698 4.767837 3.467145 3.073319 3.972753 3.936911 3.242439 5.062891 1.092084 3.940971 4.689707 4.668496 5.388361 5.998694 4.744778 1.792052 1.786403 0.000000 5.438774 4.331799 7.903706 6.582302 7.385924 5.894024 2.094141 6.076897 4.057884 2.728560 4.881633 4.886587 2.669175 8.357883 5.439305 1.091303 5.856847 4.668458 9.095247 8.919834 7.973789 6.339369 5.347600 4.609766 0.000000 4.818857 4.337192 6.675157 5.648768 6.747542 4.905620 2.095079 6.063970 4.053442 2.721872 4.821274 4.876108 2.667068 7.695331 4.130775 1.091250 5.838472 4.891010 8.264665 8.432260 7.317375 4.874485 4.145913 3.201429 1.792031 0.000000 6.465903 4.674148 8.323261 7.202601 8.165655 6.236695 2.027250 6.907644 5.136281 3.787218 6.142817 5.702896 3.225077 8.974311 5.417169 1.087240 7.095641 6.152776 9.609218 9.664898 8.446804 6.175117 5.112569 4.665360 1.792801 1.792879 0.000000 C6H11N2O4PS3 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 0 291.24396099999996 AuxInfo=1/0/N:11;12;13;14;15;16;9;10;5;6;7;8;4;1;2;3;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0O0O0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0719,-1.0309,1.6962;-2.5058,1.3941,-.9334;3.4637,-1.5365,-.6299;2.0238,-.3507,-.0624;2.3817,1.1608,.3362;.8595,-.086,-1.1549;-3.7476,-.9273,-.6358;-.4443,2.6504,.2853;-1.1287,.5768,1.0766;-2.0264,-.4494,.8445;-.1048,.3703,2.0662;-1.1544,1.6685,.2469;-2.7819,-.1616,-.1538;2.7919,2.1458,-.6542;.2358,-1.165,-1.8949;-3.9632,-2.2004,.0328;.4557,1.294,2.1789;-.5564,.0842,3.0163;3.6957,1.8102,-1.167;2.9972,3.054,-.0915;1.9843,2.3173,-1.3659;.9741,-1.6752,-2.5158;-.5164,-.6947,-2.5251;-.238,-1.872,-1.2106;-4.238,-2.0307,1.0752;-3.0609,-2.811,-.0279;-4.7816,-2.6666,-.5104; 0.5860596 0.2591982 0.2333048 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= 755 RedAO= T EigKep= 6.12D-06 NBF= 755 NBsUse= 755 1.00D-06 EigRej= -1.00D+00 NBFU= 755 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= 840 840 840 840 840 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -2181.96028450572 -2182.04800816595 -0.087723660233 -2182.04416219915 0.003845966809 -2182.05066559236 -0.006503393210 -2182.05075878216 -0.000093189802 -2182.05077304638 -0.000014264218 -2182.05077503386 -0.000001987486 -2182.05077517704 -0.000000143182 -2182.05077520415 -0.000000027107 -2182.05077520563 -0.000000001478 -2182.05077520579 -0.000000000161 -2182.05077520588 -0.000000000086 -2182.05077521 12 2.176943132215e+03 -8.811615770368e+03 2.629679790877e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245256262 LenY= 4244531210 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. PT15284.600S 2024-05-16T20:45:36.000 -88.89793 -88.86877 -88.81530 -77.18555 -19.19291 -19.16554 -19.16469 -19.12876 -14.41106 -14.36233 -10.32277 -10.31207 -10.25555 -10.22740 -10.22420 -10.22253 -7.98361 -7.95449 -7.90259 -6.66394 -5.94637 -5.94346 -5.93911 -5.91782 -5.91443 -5.90931 -5.86597 -5.86003 -5.85968 -4.82654 -4.82608 -4.82424 -1.11818 -1.08816 -1.08092 -1.04111 -1.03941 -0.88471 -0.81610 -0.79583 -0.75580 -0.73001 -0.70557 -0.70218 -0.67730 -0.64700 -0.58347 -0.56741 -0.53636 -0.52635 -0.52068 -0.51232 -0.48946 -0.48428 -0.47890 -0.46890 -0.46300 -0.44766 -0.44505 -0.44214 -0.43515 -0.42342 -0.40327 -0.39646 -0.38070 -0.37732 -0.35708 -0.35455 -0.34192 -0.33709 -0.32756 -0.31258 -0.30048 -0.29845 -0.28072 -0.25955 -0.25148 -0.24532 -0.03479 -0.02659 -0.01719 -0.01524 -0.00130 0.00191 0.00970 0.01119 0.01533 0.02730 0.02884 0.03264 0.03549 0.03939 0.04427 0.04912 0.05035 0.05564 0.06053 0.06655 0.06689 0.07093 0.07448 0.07861 0.08666 0.08812 0.09150 0.09633 0.09881 0.10194 0.10420 0.10801 0.11035 0.11588 0.11792 0.12457 0.12603 0.13280 0.13568 0.13685 0.14258 0.14491 0.14895 0.15274 0.15473 0.16453 0.16609 0.16894 0.17182 0.17503 0.17848 0.18650 0.18859 0.19211 0.19548 0.19710 0.20345 0.21022 0.21232 0.21840 0.21961 0.22205 0.22445 0.23122 0.23301 0.24207 0.24489 0.24686 0.25211 0.25560 0.25734 0.25973 0.26292 0.26893 0.27011 0.27831 0.28155 0.28429 0.28733 0.28944 0.29604 0.29747 0.29955 0.30467 0.31066 0.31317 0.31807 0.31970 0.32388 0.32455 0.33166 0.33596 0.33805 0.34324 0.34658 0.34940 0.35400 0.35928 0.36330 0.36883 0.37054 0.37757 0.38346 0.39028 0.39203 0.39603 0.39846 0.40809 0.41413 0.42407 0.42798 0.43391 0.44202 0.44653 0.45030 0.45439 0.45828 0.46364 0.46859 0.47789 0.48278 0.49120 0.49186 0.49705 0.50556 0.50986 0.51422 0.51898 0.52382 0.52932 0.53682 0.53877 0.55334 0.55642 0.55942 0.57255 0.58405 0.58612 0.58892 0.59003 0.59714 0.59854 0.60604 0.61608 0.62587 0.62877 0.64025 0.64065 0.64561 0.65051 0.65786 0.66307 0.67150 0.67836 0.68339 0.69311 0.70073 0.70282 0.70600 0.71328 0.71540 0.72374 0.73054 0.73384 0.74058 0.75625 0.75894 0.76273 0.76731 0.77100 0.78185 0.78762 0.79143 0.80230 0.81206 0.81707 0.82789 0.83298 0.83892 0.84619 0.85618 0.86336 0.86899 0.87523 0.87954 0.89349 0.90238 0.90532 0.91796 0.92319 0.92577 0.93721 0.94299 0.94680 0.95592 0.96770 0.97855 0.98156 0.98971 0.99349 0.99766 1.00457 1.01292 1.01689 1.02266 1.02475 1.02875 1.04072 1.04550 1.04733 1.05392 1.06439 1.07079 1.07353 1.07600 1.08049 1.08320 1.08929 1.10026 1.10434 1.10722 1.11303 1.11465 1.12049 1.12330 1.13283 1.13705 1.14376 1.14799 1.15877 1.16129 1.16563 1.16957 1.17594 1.18066 1.18532 1.19240 1.19919 1.20087 1.20507 1.21085 1.22021 1.22336 1.22700 1.23226 1.24246 1.25433 1.25837 1.26207 1.27454 1.27848 1.29286 1.30398 1.31164 1.32242 1.33225 1.33480 1.34245 1.34507 1.34973 1.35982 1.36192 1.37056 1.37595 1.37909 1.38717 1.40211 1.41032 1.41796 1.42178 1.44304 1.44729 1.45917 1.47476 1.48240 1.49068 1.49565 1.50307 1.53124 1.53460 1.54162 1.54790 1.55712 1.56455 1.56524 1.59481 1.60243 1.60936 1.62554 1.63666 1.64584 1.65382 1.67950 1.67983 1.68673 1.69989 1.70743 1.71618 1.72610 1.73652 1.74978 1.76037 1.77003 1.77793 1.79148 1.81894 1.82305 1.82694 1.83273 1.84829 1.86092 1.86307 1.88675 1.89028 1.89643 1.90533 1.91708 1.92710 1.93182 1.94205 1.95704 1.96373 1.96776 1.98338 1.99233 2.00066 2.00325 2.00864 2.02243 2.02402 2.03402 2.03774 2.04648 2.05429 2.06050 2.08744 2.08901 2.10635 2.11777 2.12213 2.13815 2.14899 2.15778 2.16523 2.16721 2.17571 2.18297 2.19408 2.20114 2.21272 2.23377 2.25167 2.25391 2.28258 2.29454 2.30322 2.32259 2.33328 2.33838 2.34293 2.35834 2.37211 2.40083 2.41579 2.44374 2.47245 2.47518 2.48605 2.50549 2.51215 2.52317 2.56274 2.58296 2.58783 2.64237 2.69944 2.71350 2.72146 2.74978 2.75401 2.77282 2.77810 2.80982 2.81768 2.84573 2.85359 2.85843 2.87564 2.89201 2.89667 2.91410 2.93448 2.94413 2.96257 2.97081 2.97416 2.99442 2.99789 3.01028 3.02627 3.02912 3.03984 3.04982 3.06571 3.07281 3.08647 3.10651 3.12202 3.12720 3.13024 3.14511 3.17384 3.18238 3.19130 3.24050 3.26334 3.27976 3.29187 3.29916 3.30420 3.33463 3.34063 3.34476 3.35370 3.36113 3.36364 3.37660 3.38300 3.39266 3.41424 3.46626 3.47836 3.48991 3.52777 3.54681 3.55077 3.56726 3.57919 3.58630 3.59303 3.60397 3.62665 3.63892 3.65107 3.65842 3.68523 3.69085 3.70043 3.70432 3.73096 3.74917 3.76129 3.76909 3.80025 3.80722 3.81513 3.83195 3.84594 3.86160 3.88058 3.89272 3.90098 3.91247 3.95924 3.96858 4.04927 4.08282 4.10211 4.13384 4.16534 4.16977 4.17627 4.20379 4.21666 4.21776 4.23098 4.25951 4.26511 4.27622 4.28145 4.29173 4.31399 4.32035 4.34021 4.34347 4.34994 4.36455 4.37968 4.39285 4.40771 4.41743 4.43041 4.44318 4.45237 4.47025 4.47751 4.48476 4.48948 4.49506 4.51086 4.52001 4.53033 4.54108 4.56549 4.58952 4.60719 4.64197 4.68896 4.70265 4.72584 4.73129 4.73883 4.77726 4.80094 4.81483 4.81837 4.83252 4.84189 4.86069 4.91787 4.95242 4.98381 5.01555 5.02428 5.04038 5.06022 5.07001 5.07878 5.10011 5.10898 5.12678 5.14520 5.16433 5.19326 5.21172 5.23008 5.25628 5.26728 5.28885 5.30125 5.31629 5.32780 5.37680 5.38313 5.42265 5.43137 5.45030 5.46097 5.47097 5.51246 5.52771 5.55651 5.56644 5.58982 5.62057 5.63199 5.63696 5.65107 5.65728 5.66362 5.69957 5.73014 5.76283 5.77209 5.79945 5.81547 5.83079 5.85212 5.85481 5.88104 5.92109 5.92874 5.98667 5.99029 6.02277 6.25816 6.29212 6.32485 6.35316 6.41870 6.42588 6.50615 6.64973 6.80470 6.92417 7.15618 7.17756 7.24421 7.26363 7.27666 7.28195 7.29541 7.33514 7.33813 7.35047 7.35410 7.38457 7.42746 7.59579 7.62319 7.72108 7.87333 7.88429 7.90440 7.91361 7.93083 7.94853 7.96649 7.99400 8.00401 8.02948 8.06294 8.11550 8.14084 8.14610 8.17371 8.18988 8.26540 8.55988 10.16833 10.44953 10.52637 10.56487 10.73744 10.78198 10.91050 10.98589 11.38667 11.92157 14.22877 14.23929 14.32242 14.38966 14.39275 14.39810 14.40234 14.41222 14.43273 14.45340 14.46953 14.50129 14.51839 14.52184 14.69028 14.71003 14.76683 14.80173 14.87311 14.91072 14.94614 15.05206 15.06901 17.43442 17.45418 17.48702 17.53573 17.76975 17.81344 17.90682 17.93186 17.94212 24.26501 24.27561 24.28591 24.30985 25.00392 25.08182 36.06917 36.26757 50.13451 50.15051 50.24015 50.43963 164.05569 189.32546 189.35944 189.50829 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 S S S P O O O O N N C C C C C C H H H H H H H H H H H -0.403501 -0.384815 -0.689648 1.011830 -0.440295 -0.444764 -0.507227 -0.698478 0.329884 -0.890759 -0.035390 0.792633 0.803098 -0.166991 -0.192584 -0.078604 0.221486 0.176561 0.175351 0.170642 0.184283 0.183387 0.179634 0.176991 0.175327 0.183979 0.167970 -0.00000 -6.3672 -1.1212 -0.3087 6.4725 -125.0006 -125.7057 -114.9533 21.9598 -3.0830 0.9701 -3.1141 -3.8192 6.9332 21.9598 -3.0830 0.9701 -110.4720 -17.5963 8.2609 -25.5528 10.4207 0.5931 -12.3065 8.2725 -12.8890 -5.7964 -4152.5179 -1558.8300 -902.6913 355.6103 -32.8061 188.0563 -5.7590 -5.6701 21.9825 -823.4932 -881.4087 -406.6177 -25.7745 1.2874 21.7243 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-314 APULGAR 2024-05-16T00:00:00.000 0 Single Point Methidathion CONF24 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2182.0507752 RMSD=3.113e-09 Dipole=-2.2912812,1.1086507,-0.074389 Quadrupole=-9.6019444,6.1268276,3.4751168,-11.7455102,9.0896922,0.9179676 PG=C01 [X(C6H11N2O4P1S3)] 0 1.1312779183 -0.0040835816 -1.9663320264 0 -2.6511665944 -0.1891166763 1.3883468684 0 3.7967813054 0.6872028045 -0.0158093617 0 2.0575186231 -0.1919034435 -0.0774155983 0 1.9863787513 -1.7771565655 0.1534137319 0 0.9808732059 0.3021729108 1.0253253592 0 -3.30088619 2.0850918287 0.1942523436 0 -1.1009695802 -2.3178453658 0.7732053982 0 -1.3253069727 -0.6004812529 -0.7743062583 0 -1.9115129751 0.63679999 -0.9696398029 0 -0.3878720723 -1.0692023735 -1.7602061885 0 -1.5371942684 -1.2438203345 0.4182348316 0 -2.6096428504 0.9648566499 0.0576555907 0 2.2372229171 -2.3818822471 1.4537683094 0 0.7231355711 1.7060436848 1.2774138194 0 -3.2600785267 3.0149381659 -0.922807941 0 -0.0888552296 -2.0798878433 -1.4972074797 0 -0.8482089331 -1.0565738218 -2.7484247278 0 3.2431964838 -2.132132087 1.7972895299 0 2.1522771648 -3.4548605766 1.2953175114 0 1.4887519776 -2.0460240359 2.1714909134 0 1.6240778797 2.1958825722 1.6506446764 0 -0.0544741518 1.7316338053 2.0381597576 0 0.3729839484 2.1982605654 0.367598188 0 -3.6725549358 2.5416353305 -1.8154384033 0 -2.2329406979 3.3363266276 -1.1031523563 0 -3.8774934877 3.8538563656 -0.6111912643