Gaussian 16 GINC-DEPAZ10 APULGAR Optimization Tetrachlorvinphos CONF71 octanol EM64L-G16RevC.01 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 92 92 512 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C10H9Cl4O4P)] C1[X(C10H9Cl4O4P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 356.8903609999999 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2395,-1.0175,-2.6924;3.7074,.8079,1.7341;4.4805,-1.5224,-.2329;-2.5075,3.2347,-.9131;-2.0501,-.5039,.9285;-1.9475,.3741,-.4314;-3.6095,-.7576,1.0311;-1.5068,-1.9053,.4341;-1.3835,.1187,2.0871;.4753,.5063,-.5774;-.8463,1.1585,-.6459;.8368,-.5251,-1.4421;1.3808,.901,.3985;2.6193,.2926,.5093;2.0663,-1.1482,-1.3369;2.9584,-.7393,-.3574;-.981,2.4513,-.9081;-4.4722,.2593,1.5633;-1.1403,-2.9176,1.383;1.1069,1.6895,1.0861;2.3374,-1.9444,-2.0164;-.1325,3.0776,-1.1446;-4.2062,.5028,2.5915;-5.4806,-.1453,1.5422;-4.4375,1.1625,.9535;-1.9813,-3.1885,2.0219;-.3025,-2.5916,1.9986;-.8421,-3.7881,.8049; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5911202/Gau-640872.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5911202/" chk=/home/apulgar/almacen/pesticidas/G1/Tetrachlorvinphos/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 Tetrachlorvinphos CONF71 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 13 13 14 15 15 17 18 18 18 19 19 19 12 14 16 17 6 7 8 9 11 18 19 11 12 13 17 15 14 20 16 16 21 22 23 24 25 26 27 28 1.7217 1.7175 1.7163 1.7158 1.622 1.5833 1.5823 1.4745 1.369 1.4358 1.4351 1.4754 1.3936 1.3885 1.3259 1.3824 1.3843 1.0815 1.3896 1.3864 1.0813 1.0808 1.0897 1.0867 1.0903 1.0903 1.0896 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 5 11 11 12 6 6 10 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 4 4 11 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 11 18 19 12 13 13 10 17 17 10 15 15 14 20 20 13 16 16 16 21 21 14 15 15 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 101.7311 101.2858 113.6825 102.4998 117.5201 117.6644 119.4961 120.1531 120.3841 122.0578 119.4116 118.5081 117.3855 120.5252 122.0889 120.0026 118.8411 121.1392 120.9793 119.2731 119.7451 119.4749 120.8622 119.6557 119.5428 120.4686 119.9872 120.6641 119.1649 120.1709 122.4187 115.6739 121.9036 111.1824 106.6573 111.118 109.1516 109.5607 109.094 111.4482 111.0308 106.4556 109.6586 108.9323 109.2259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 12 12 13 13 11 11 13 13 11 11 12 12 6 6 10 10 1 1 10 10 10 10 20 20 2 2 13 13 12 12 21 21 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 7 7 7 8 8 8 11 11 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 11 11 11 18 18 18 19 19 19 10 17 23 24 25 26 27 28 6 17 6 17 1 15 1 15 14 20 14 20 4 22 4 22 16 21 16 21 2 16 2 16 3 15 3 15 3 14 3 14 158.7396 -95.7834 31.4104 -80.706 174.7711 44.0979 166.0711 -89.0603 41.525 54.563 -125.6537 -60.5279 -179.4225 61.7881 59.0555 -63.5117 177.7096 61.2191 -118.5605 -117.027 63.1933 3.3431 -178.1765 -178.3955 0.0849 178.6945 -0.7265 0.386 -179.035 3.3355 -175.9176 -176.8916 3.8553 178.3229 -1.2323 -0.1748 -179.73 -179.7947 -0.76 -0.3764 178.6583 -0.3558 179.6845 -179.3769 0.6634 179.838 -0.2017 -0.6046 179.3557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 512 A 838 531 2285.6564176528 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 512 RedAO= T EigKep= 1.18D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 7.01D-07 NBFU= 510 Berny optimization. local minimum Step number 37 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00328 0.00522 0.00973 0.01512 0.02048 0.02184 0.02257 0.02273 0.02302 0.02343 0.02386 0.02477 0.02608 0.02802 0.03059 0.03228 0.03969 0.05007 0.10237 0.10328 0.10686 0.10739 0.13163 0.13925 0.14607 0.15338 0.15875 0.15980 0.16020 0.16059 0.16096 0.16175 0.16281 0.17028 0.18942 0.21313 0.21379 0.22303 0.23198 0.23512 0.24021 0.24764 0.25008 0.25094 0.25273 0.26731 0.29169 0.30564 0.32405 0.33308 0.33928 0.34006 0.34639 0.34791 0.34869 0.34961 0.35215 0.35232 0.35638 0.35861 0.35910 0.35980 0.38623 0.40635 0.42367 0.43690 0.46172 0.47279 0.48529 0.49163 0.52664 0.53448 0.54508 0.60186 0.67622 0.84438 0.93071 -1.77237631e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 D42 D43 D44 D45 D46 D47 D48 D49 3.31189 3.30521 3.30258 3.29141 3.09125 2.99387 2.99871 2.80462 2.61939 2.75760 2.75555 2.80060 2.64958 2.63764 2.51452 2.62064 2.62858 2.04469 2.64067 2.63252 2.04412 2.04201 2.06211 2.05567 2.06073 2.06069 2.05931 2.05566 1.75127 1.83682 1.97275 1.76708 2.07134 2.02787 2.12863 2.11201 2.13679 2.13785 2.07983 2.06398 2.04093 2.10450 2.13766 2.10391 2.06324 2.11583 2.11499 2.07827 2.08949 2.06973 2.12636 2.08686 2.08861 2.10229 2.09227 2.12390 2.06335 2.09594 2.15026 2.00371 2.12916 1.92580 1.84175 1.91239 1.92254 1.93329 1.92607 1.91943 1.92946 1.83563 1.92915 1.92487 1.92335 2.97348 -1.48087 0.74960 -1.11180 -2.99647 1.04507 2.16055 -2.30549 -0.03620 0.92601 -2.23048 -0.90334 -2.97974 1.22981 1.14787 -0.98721 -3.06294 1.03986 -2.08653 -2.04127 1.11552 0.09461 -3.06910 -3.10692 0.01256 3.07996 -0.02996 -0.00374 -3.11365 0.06849 -3.06097 -3.08885 0.06489 3.11424 -0.02183 -0.00574 3.14138 -3.13074 -0.01170 -0.02102 3.09802 -0.00297 3.13693 -3.12126 0.01865 3.12992 -0.01005 -0.01717 3.12605 -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 -0.00001 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 0.00021 0.00038 0.00037 0.00005 0.00016 -0.00019 -0.00030 0.00006 0.00062 0.00007 -0.00001 -0.00047 -0.00008 0.00022 0.00004 -0.00006 -0.00007 -0.00004 -0.00023 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 -0.00003 -0.00005 0.00002 -0.00003 0.00008 0.00008 0.00013 -0.00019 -0.00003 -0.00007 -0.00127 -0.00004 0.00100 0.00054 -0.00039 -0.00019 -0.00034 -0.00010 0.00046 -0.00007 -0.00020 0.00028 -0.00007 0.00008 -0.00003 -0.00028 0.00016 0.00012 -0.00022 0.00002 0.00019 0.00007 -0.00014 0.00007 -0.00013 -0.00032 0.00044 0.00026 0.00015 -0.00039 -0.00002 -0.00012 0.00013 -0.00015 0.00011 0.00006 0.00005 0.00026 -0.00033 -0.00378 -0.00394 -0.00388 -0.00238 -0.00244 -0.00216 -0.00195 -0.00191 -0.00214 0.00548 0.00660 0.00689 0.00669 0.00665 0.00198 0.00195 0.00224 -0.00401 -0.00515 -0.00305 -0.00419 0.00185 0.00187 0.00089 0.00091 -0.00142 -0.00082 -0.00053 0.00007 -0.00015 0.00098 0.00103 0.00216 -0.00066 -0.00057 -0.00069 -0.00059 -0.00015 -0.00007 -0.00076 -0.00067 0.00036 0.00039 0.00027 0.00031 0.00010 0.00007 0.00000 -0.00003 -0.00022 -0.00038 -0.00036 -0.00004 -0.00014 0.00016 0.00030 -0.00006 -0.00062 -0.00008 -0.00000 0.00047 0.00007 -0.00022 -0.00004 0.00005 0.00007 0.00003 0.00022 -0.00002 0.00004 0.00003 0.00001 0.00001 0.00003 0.00006 -0.00002 0.00002 -0.00007 -0.00006 -0.00016 0.00018 0.00004 0.00006 0.00124 0.00010 -0.00101 -0.00055 0.00040 0.00020 0.00035 0.00011 -0.00048 0.00005 0.00022 -0.00027 0.00006 -0.00008 0.00004 0.00027 -0.00016 -0.00011 0.00020 -0.00002 -0.00018 -0.00007 0.00013 -0.00007 0.00011 0.00031 -0.00041 -0.00027 -0.00014 0.00040 0.00001 0.00011 -0.00013 0.00013 -0.00009 -0.00004 -0.00007 -0.00026 0.00032 0.00369 0.00385 0.00377 0.00270 0.00273 0.00248 0.00185 0.00182 0.00206 -0.00545 -0.00660 -0.00716 -0.00696 -0.00693 -0.00144 -0.00138 -0.00170 0.00408 0.00526 0.00311 0.00429 -0.00186 -0.00188 -0.00090 -0.00091 0.00142 0.00083 0.00052 -0.00007 0.00015 -0.00096 -0.00107 -0.00218 0.00068 0.00057 0.00070 0.00058 0.00017 0.00007 0.00076 0.00067 -0.00035 -0.00039 -0.00026 -0.00030 -0.00012 -0.00008 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00009 -0.00009 -0.00010 0.00032 0.00030 0.00031 -0.00010 -0.00009 -0.00008 0.00003 -0.00001 -0.00027 -0.00027 -0.00028 0.00054 0.00057 0.00055 0.00007 0.00011 0.00006 0.00010 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 3.31188 3.30522 3.30259 3.29142 3.09127 2.99383 2.99872 2.80461 2.61938 2.75759 2.75554 2.80059 2.64958 2.63764 2.51452 2.62064 2.62858 2.04468 2.64066 2.63253 2.04412 2.04201 2.06211 2.05566 2.06073 2.06069 2.05931 2.05566 1.75128 1.83685 1.97273 1.76707 2.07136 2.02785 2.12859 2.11207 2.13678 2.13784 2.07983 2.06398 2.04094 2.10450 2.13764 2.10388 2.06326 2.11584 2.11497 2.07828 2.08950 2.06972 2.12637 2.08687 2.08860 2.10230 2.09228 2.12390 2.06334 2.09594 2.15024 2.00370 2.12918 1.92580 1.84176 1.91240 1.92253 1.93328 1.92607 1.91941 1.92948 1.83565 1.92913 1.92487 1.92335 2.97340 -1.48095 0.74950 -1.11147 -2.99618 1.04538 2.16045 -2.30558 -0.03629 0.92604 -2.23049 -0.90361 -2.98000 1.22954 1.14841 -0.98664 -3.06239 1.03993 -2.08642 -2.04121 1.11562 0.09459 -3.06910 -3.10693 0.01256 3.07996 -0.02995 -0.00375 -3.11366 0.06848 -3.06095 -3.08889 0.06487 3.11426 -0.02183 -0.00573 3.14137 -3.13072 -0.01169 -0.02102 3.09802 -0.00297 3.13693 -3.12125 0.01865 3.12990 -0.01006 -0.01717 3.12606 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000707 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.092700e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 13 13 14 15 15 17 18 18 18 19 19 19 12 14 16 17 6 7 8 9 11 18 19 11 12 13 17 15 14 20 16 16 21 22 23 24 25 26 27 28 1.7526 1.749 1.7477 1.7417 1.6358 1.5843 1.5869 1.4841 1.3861 1.4593 1.4582 1.482 1.4021 1.3958 1.3306 1.3868 1.391 1.082 1.3974 1.3931 1.0817 1.0806 1.0912 1.0878 1.0905 1.0905 1.0897 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 7 7 8 5 5 5 11 11 12 6 6 10 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 4 4 11 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 11 18 19 12 13 13 10 17 17 10 15 15 14 20 20 13 16 16 16 21 21 14 15 15 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.3403 105.2422 113.0304 101.246 118.6791 116.1882 121.9613 121.0093 122.4289 122.4897 119.1655 118.2572 116.9365 120.5791 122.4786 120.545 118.215 121.2283 121.1798 119.0763 119.7191 118.5871 121.8317 119.5682 119.6686 120.4524 119.8782 121.6905 118.2211 120.0882 123.2008 114.8043 121.9917 110.3402 105.5246 109.5718 110.1532 110.7693 110.3556 109.9751 110.55 105.1739 110.5321 110.2866 110.2 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 12 12 13 13 11 11 13 13 11 11 12 12 6 6 10 10 1 1 10 10 10 10 20 20 2 2 13 13 12 12 21 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 7 7 7 8 8 8 11 11 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 11 11 11 18 18 18 19 19 19 10 17 23 24 25 26 27 28 6 17 6 17 1 15 1 15 14 20 14 20 4 22 4 22 16 21 16 21 2 16 2 16 3 15 3 15 3 14 3 170.3681 -84.8473 42.9492 -63.7013 -171.6853 59.8782 123.7907 -132.0948 -2.0743 53.0562 -127.7972 -51.7574 -170.7264 70.463 65.7678 -56.5627 -175.4936 59.5794 -119.5496 -116.9564 63.9146 5.4207 -175.8463 -178.0135 0.7194 176.4686 -1.7164 -0.2142 -178.3993 3.924 -175.3804 -176.9778 3.7177 178.4326 -1.2506 -0.329 179.9877 -179.378 -0.6702 -1.2045 177.5033 -0.1705 179.7328 -178.8349 1.0683 179.331 -0.5756 -0.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0368361501 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2395,-1.0175,-2.6924;3.7074,.8079,1.7341;4.4805,-1.5224,-.2329;-2.5075,3.2347,-.9131;-2.0501,-.5038,.9285;-1.9475,.3741,-.4314;-3.6095,-.7576,1.0311;-1.5068,-1.9053,.4341;-1.3835,.1187,2.0871;.4753,.5063,-.5774;-.8463,1.1585,-.6459;.8369,-.5251,-1.442;1.3808,.901,.3985;2.6193,.2926,.5093;2.0664,-1.1482,-1.3369;2.9584,-.7393,-.3574;-.981,2.4513,-.9081;-4.4722,.2593,1.5633;-1.1403,-2.9176,1.383;1.1069,1.6895,1.0861;2.3374,-1.9444,-2.0164;-.1324,3.0776,-1.1446;-4.2062,.5028,2.5915;-5.4806,-.1453,1.5422;-4.4376,1.1625,.9535;-1.9813,-3.1884,2.0219;-.3025,-2.5916,1.9986;-.8421,-3.7881,.8049; 0.000000 6.205137 0.000000 5.346312 3.146009 0.000000 5.137175 7.177888 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163.44153 215.75979 215.78713 215.81384 215.85286 1-A. 0.8158 -1.5763 0.4905 1.8414 -138.6438 -131.5573 -152.2771 -3.2246 -9.2402 -0.3206 2.1822 9.2688 -11.4510 -3.2246 -9.2402 -0.3206 130.0961 -52.8411 11.2493 1.2325 -31.2268 -19.7940 -0.7824 -4.6867 -9.7941 9.0754 -5716.1016 -1921.1939 -1653.2144 -68.2511 -174.4364 -50.2543 15.2656 23.7545 -32.7353 -1409.5405 -1256.2302 -630.8794 22.5132 -16.6913 -2.9693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 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1.584286 2.473100 0.000000 3.544956 5.852424 5.829832 5.525485 1.586851 2.561030 2.451252 0.000000 5.204971 5.421378 6.776499 4.489520 1.484140 2.603493 2.639967 2.607582 0.000000 2.745009 4.019714 4.550381 4.100448 3.164456 2.445167 4.571362 3.229143 3.497582 0.000000 3.102433 5.177058 6.029987 2.709678 2.645328 1.386119 3.803867 3.342085 3.098499 1.482012 0.000000 1.752578 4.528647 3.997320 5.118915 3.746175 3.105295 4.978481 3.232999 4.417300 1.402100 2.528746 0.000000 4.027727 2.705963 4.035319 4.766652 3.818425 3.487537 5.370194 3.919230 3.610562 1.395777 2.482077 2.401480 0.000000 4.531930 1.749043 2.751876 6.138688 4.799129 4.675513 6.359524 4.507330 4.578227 2.427626 3.770994 2.780091 1.390985 0.000000 2.700525 4.043917 2.701382 6.416032 4.733373 4.390302 6.021530 3.911812 5.234641 2.430064 3.799415 1.386784 2.782264 2.417680 0.000000 4.003244 2.754991 1.747651 6.850374 5.183713 5.037204 6.637361 4.493563 5.299470 2.803281 4.283265 2.403398 2.409528 1.397383 1.393072 0.000000 4.027242 5.669010 6.873105 1.741740 3.710260 2.359768 4.683048 4.630190 3.922593 2.466740 1.330628 3.559312 3.133377 4.467654 4.777348 5.145997 0.000000 5.784935 8.494102 9.339855 4.352085 2.649804 3.047251 1.459260 3.851971 3.304137 5.397019 4.305960 5.996137 6.177308 7.325124 7.164094 7.755785 4.819124 0.000000 4.301640 5.111659 4.984866 6.559797 2.669466 3.741670 3.696467 1.458175 3.025824 3.596828 4.167036 3.531226 3.832371 4.007928 3.709576 3.937113 5.451729 5.076345 0.000000 4.885769 2.827953 4.895015 4.446232 3.941676 3.673251 5.467679 4.400221 3.382404 2.141679 2.666909 3.382104 1.082001 2.144251 3.863920 3.389773 2.998556 6.081791 4.359311 0.000000 2.830644 4.902205 2.823351 7.247559 5.447044 5.123315 6.586568 4.416321 6.099823 3.410115 4.673833 2.147978 3.863955 3.396970 1.081703 2.147573 5.662329 7.790070 4.198012 4.945618 0.000000 4.434831 5.369981 6.693249 2.404263 4.639077 3.353706 5.722392 5.423338 4.708851 2.720380 2.112293 3.781440 3.096519 4.305400 4.826498 5.043156 1.080586 5.890151 6.074595 2.923904 5.726571 0.000000 6.432825 8.301573 9.508068 4.327041 2.866777 3.415922 2.104093 4.264692 2.992998 5.581110 4.484843 6.382091 6.145039 7.318368 7.512091 7.925713 4.868875 1.091222 5.300251 5.868823 8.242097 5.888755 0.000000 6.476908 9.464016 10.163919 5.310386 3.512696 4.012911 2.040225 4.472145 4.207299 6.369366 5.324638 6.846402 7.185236 8.282005 7.979429 8.631454 5.859616 1.087812 5.677599 7.130208 8.521075 6.936216 1.786631 0.000000 5.427703 8.599841 9.410594 3.582426 2.989972 2.765665 2.093980 4.214741 3.771604 5.198018 3.938891 5.798831 6.109419 7.339116 7.074144 7.755836 4.256013 1.090493 5.548769 6.032362 7.695567 5.325223 1.795517 1.788232 0.000000 5.338794 5.589547 5.739173 7.093299 2.984752 4.364505 3.784233 2.098044 3.034371 4.493033 4.912815 4.586212 4.572922 4.748263 4.751563 4.823259 6.137827 5.103534 1.090471 4.915116 5.240025 6.806651 5.200288 5.602894 5.761487 0.000000 4.293246 4.025019 4.215436 6.307415 2.928138 3.752150 4.267285 2.104609 2.944599 2.997679 3.812939 3.113699 2.919677 2.981102 3.164506 3.091516 5.024254 5.530379 1.089739 3.457129 3.847585 5.495487 5.627262 6.273977 5.903551 1.791711 0.000000 4.207600 5.526377 4.722619 7.307512 3.525348 4.406074 4.373532 2.034696 4.083764 4.078759 4.808323 3.626420 4.411304 4.355832 3.543489 3.925300 6.127642 5.813211 1.087810 5.108402 3.754315 6.703604 6.171266 6.320739 6.238587 1.787464 1.785922 0.000000 C10H9Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1031,-.3907,2.8682;-3.4772,1.1684,-2.0509;-4.683,-.5594,.4078;3.2078,2.8207,.1656;1.9159,-1.1616,-.7249;2.0178,.0701,.3467;3.2968,-1.8894,-.4537;.8926,-2.1902,-.0823;1.609,-.7074,-2.1041;-.3276,.7583,.4127;1.1091,1.1167,.3501;-.8751,.0243,1.4745;-1.1607,1.0988,-.6541;-2.4988,.7195,-.6724;-2.2046,-.37,1.4658;-3.0183,-.0278,.3881;1.5298,2.3786,.316;4.5651,-1.2185,-.7194;-.309,-2.6357,-.7779;-.7458,1.6424,-1.4926;-2.614,-.9361,2.2916;.8464,3.2122,.3915;4.577,-.8178,-1.7343;5.3287,-1.9855,-.6103;4.7183,-.424,.0118;-.0355,-3.2183,-1.6582;-.9258,-1.7829,-1.0606;-.8377,-3.2606,-.0614; 0.3576030 0.1563522 0.1493257 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= 522 522 522 522 522 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 512 RedAO= T EigKep= 1.25D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 8.27D-07 NBFU= 510 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= 522 522 522 522 522 MxSgAt= 28 MxSgA2= 28. 1 3.20975535e-01 -6.20146694e-01 1.92977409e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008196794 -0.005296048 -0.011720479 0.008277947 0.007025707 0.012417691 0.013454117 -0.009241250 -0.001275117 -0.010678470 0.007612859 -0.000549283 -0.004075325 -0.004404528 -0.007305197 -0.009244508 -0.004727250 0.001166283 0.001247669 -0.005528563 -0.001092463 0.000360792 0.003002899 -0.004343549 0.003184052 0.003046413 0.008749676 -0.000969680 0.002298945 0.000500975 0.009807373 0.005087278 -0.001946876 0.004333532 0.000462024 0.004213605 -0.000565898 0.004925027 0.002590916 -0.005233407 -0.000560902 -0.003695323 0.000834472 -0.003791810 -0.003350677 -0.005764079 0.001451495 -0.001779107 0.008040090 0.000509190 -0.001284830 -0.009452151 0.008449811 0.004688695 0.003747341 -0.010269788 0.007070178 -0.000403773 -0.000121303 0.000387817 0.000170076 -0.000280944 -0.000323056 -0.000200155 0.000104338 -0.000096276 0.001815051 -0.000828678 0.001373368 -0.000849331 -0.001817475 -0.000740043 0.001116554 0.000448255 -0.001952525 -0.002268200 0.000786964 0.000249043 0.001181729 0.002088594 0.000033620 0.000330976 -0.000431260 -0.001987068 0.013454117 0.004950103 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2869.94530633250 -2869.94537485668 -0.000068524178 -2869.94537301405 0.000001842625 -2869.94537618835 -0.000003174302 -2869.94537620690 -0.000000018553 -2869.94537622000 -0.000000013094 -2869.94537622094 -0.000000000943 -2869.94537622079 0.000000000147 -2869.94537622101 -0.000000000217 -2869.94537622107 -0.000000000055 -2869.94537622109 -0.000000000028 -2869.94537622 11 2.862385442984e+03 -1.135817845505e+04 3.343876836764e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246150573 LenY= 4245868081 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) PT192837.400S 2024-01-15T17:21:45.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.333285 0.554580 0.501328 0.293006 0.323126 -0.074911 -0.072266 -0.176060 -0.362346 0.784812 -0.974344 0.244307 -1.057450 0.280481 -0.740637 -0.016490 -0.976524 -0.349431 -0.305710 0.196925 0.201617 0.238025 0.193465 0.191462 0.195398 0.197815 0.190473 0.186066 -0.00000 -101.57578 -101.57366 -101.57035 -101.56804 -77.21682 -19.18521 -19.17159 -19.16963 -19.10867 -10.27161 -10.27080 -10.26593 -10.26587 -10.24050 -10.22933 -10.22924 -10.22706 -10.21487 -10.21449 -9.49033 -9.48817 -9.48511 -9.48228 -7.25512 -7.25298 -7.24982 -7.24689 -7.24519 -7.24455 -7.24300 -7.24244 -7.23992 -7.23942 -7.23735 -7.23660 -6.69675 -4.85932 -4.85856 -4.85753 -1.12718 -1.07286 -1.05492 -0.99231 -0.94197 -0.90288 -0.88658 -0.87811 -0.84526 -0.80305 -0.76203 -0.74662 -0.73279 -0.70435 -0.65887 -0.63924 -0.62766 -0.56947 -0.55413 -0.53699 -0.53109 -0.51258 -0.50429 -0.49793 -0.47984 -0.47558 -0.46951 -0.46268 -0.46029 -0.45416 -0.44092 -0.43788 -0.42945 -0.42185 -0.40476 -0.39163 -0.38469 -0.37546 -0.36884 -0.36648 -0.36330 -0.35013 -0.34682 -0.33481 -0.33271 -0.33048 -0.32713 -0.32482 -0.32274 -0.31776 -0.28649 -0.26802 -0.25580 -0.06278 -0.04949 -0.02905 -0.01277 -0.00299 -0.00037 0.00746 0.01362 0.01884 0.02199 0.02354 0.02720 0.03567 0.04108 0.04482 0.04897 0.05442 0.06038 0.06197 0.06780 0.07197 0.07361 0.07913 0.08091 0.08597 0.09061 0.09222 0.09499 0.10010 0.10171 0.10617 0.10663 0.10834 0.11260 0.11394 0.11750 0.12007 0.12385 0.12915 0.13147 0.13312 0.13780 0.13824 0.14374 0.14913 0.15525 0.15661 0.16181 0.16624 0.16893 0.17213 0.17566 0.18037 0.18341 0.18462 0.19460 0.19770 0.20108 0.20540 0.20581 0.20891 0.21280 0.21699 0.21907 0.22085 0.22317 0.22998 0.23454 0.23830 0.24078 0.24508 0.24925 0.25152 0.25694 0.26383 0.26584 0.27199 0.27585 0.28032 0.28154 0.28483 0.28835 0.29023 0.29815 0.30523 0.31236 0.31466 0.31973 0.32288 0.32628 0.32726 0.33390 0.34451 0.34779 0.35066 0.35715 0.36160 0.36836 0.38384 0.38547 0.40208 0.41018 0.41359 0.42127 0.42386 0.43361 0.43940 0.44536 0.44820 0.45228 0.46424 0.47142 0.47442 0.47598 0.48001 0.48165 0.48843 0.49616 0.50090 0.51410 0.51793 0.52355 0.53103 0.53728 0.54607 0.55739 0.56366 0.57312 0.57411 0.58634 0.59736 0.60048 0.60974 0.61934 0.62441 0.63633 0.63810 0.64696 0.65823 0.66272 0.66500 0.67370 0.67505 0.68004 0.68727 0.69562 0.70058 0.70507 0.71512 0.72764 0.73256 0.74457 0.76034 0.76961 0.77487 0.81315 0.82511 0.83420 0.83858 0.84617 0.85081 0.85268 0.86018 0.86310 0.87302 0.87393 0.88136 0.88528 0.88927 0.89404 0.89902 0.90556 0.91111 0.91826 0.92623 0.93240 0.94104 0.95213 0.95682 0.95841 0.96031 0.96877 0.98074 0.98734 0.99781 1.00109 1.00649 1.01326 1.02657 1.03291 1.05250 1.05579 1.07332 1.08419 1.08502 1.10016 1.11775 1.13091 1.13709 1.14831 1.17124 1.17308 1.18944 1.20339 1.22306 1.23038 1.23462 1.24312 1.24926 1.26121 1.26801 1.27003 1.28128 1.29965 1.30805 1.31644 1.32351 1.33712 1.35960 1.37751 1.39160 1.40600 1.40938 1.41236 1.45969 1.47200 1.48520 1.49208 1.52770 1.55143 1.55144 1.55787 1.57133 1.58185 1.58705 1.60404 1.61846 1.62824 1.64218 1.64830 1.65882 1.68165 1.69191 1.70444 1.70897 1.71137 1.72257 1.73318 1.74174 1.75897 1.77090 1.77981 1.79283 1.81139 1.82910 1.84725 1.85312 1.87063 1.88369 1.90411 1.91842 1.92950 1.94308 1.95293 1.99223 2.00083 2.00267 2.02101 2.04390 2.05398 2.07921 2.11358 2.13028 2.14713 2.15610 2.16968 2.17954 2.19733 2.22725 2.23724 2.25082 2.26500 2.28157 2.29314 2.32040 2.32489 2.35939 2.37937 2.41251 2.43253 2.43774 2.44347 2.45828 2.49218 2.49622 2.50548 2.50912 2.51429 2.54198 2.54563 2.54907 2.56693 2.59419 2.59499 2.60192 2.61453 2.63192 2.65280 2.67324 2.70392 2.71894 2.72292 2.74617 2.76802 2.77919 2.78712 2.80916 2.81487 2.81921 2.82906 2.83776 2.84318 2.86375 2.87863 2.88888 2.90890 2.93265 2.95709 2.97653 2.98446 3.00640 3.03462 3.04233 3.07170 3.07404 3.08296 3.09017 3.11194 3.11693 3.12785 3.14687 3.17483 3.19753 3.23950 3.28728 3.29928 3.33815 3.37825 3.43583 3.45756 3.50595 3.55556 3.60089 3.65095 3.77981 3.78763 3.79685 3.80750 3.82191 3.83493 3.92798 3.97303 4.02505 4.11141 4.12898 4.27641 4.81447 4.99693 5.03861 5.04482 5.07467 5.09247 5.13828 5.16843 5.19707 5.28914 5.41974 5.48844 5.62378 7.31821 9.76196 9.78326 9.79589 9.83562 13.95408 14.02980 14.11754 23.45731 23.66146 23.84809 23.90076 23.90479 23.92637 23.96853 24.04475 24.09842 24.19936 25.81655 25.85789 25.88116 25.95587 26.02115 26.08722 26.14339 26.33303 26.49323 26.57422 26.76070 26.84386 49.88550 49.89994 49.92622 49.95096 163.41517 215.75477 215.77427 215.79174 215.84101 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.376849 0.566336 0.539842 0.328731 0.511794 -0.099538 -0.145056 -0.164288 -0.371773 0.829250 -0.656776 -0.050365 -0.947652 0.260588 -0.926488 -0.103021 -1.093611 -0.353906 -0.340645 0.204801 0.206292 0.241541 0.202238 0.192128 0.198748 0.199078 0.207597 0.187307 -0.00000 -2.05808141e-01 -1.67270426e-01 5.53496325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5231 -0.4252 1.4068 1.5600 -138.0691 -138.7332 -154.4395 0.5931 -3.6542 0.8813 5.6781 5.0141 -10.6922 0.5931 -3.6542 0.8813 145.8215 -17.6165 17.1145 -13.3810 -40.3592 -5.2115 -10.4828 -6.6245 -11.4173 4.3423 -5722.9714 -1961.8119 -1658.4794 -114.3373 -113.7522 6.4564 29.7542 45.8742 -36.7363 -1406.3690 -1295.0415 -596.1993 1.9565 -6.9228 1.2119 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2869.9453762 4.812E-9 4.665E-6 3.4045382,3.6957067,-7.100245,-1.1500905,-3.5927641,-1.843533 C01 [X(C10H9Cl4O4P1)] 0.1050492 -0.3144355 -0.5165168 0.000003198 -0.000007334 0.000002572 -0.000002712 0.000008131 0.000001747 0.000000785 0.000003213 0.000009481 -0.000003121 -0.000003994 -0.000012380 0.000000202 -0.000004088 -0.000007172 -0.000001036 -0.000005375 -0.000006526 0.000001949 0.000000249 0.000007990 -0.000001210 0.000000855 0.000009287 0.000000022 0.000005210 -0.000002614 -0.000002401 -0.000002451 -0.000003856 0.000001908 0.000003287 -0.000000945 0.000004172 -0.000003649 0.000004885 -0.000001253 0.000001740 -0.000000612 0.000000132 0.000003284 0.000001668 0.000002110 -0.000002122 0.000005174 0.000001774 0.000001608 0.000006938 -0.000000908 -0.000005504 -0.000007467 -0.000001296 -0.000002775 -0.000010535 -0.000001580 0.000005638 0.000001857 -0.000002689 0.000004034 -0.000003449 0.000004515 -0.000003870 0.000008204 -0.000002470 -0.000002478 -0.000009339 -0.000002914 0.000001047 -0.000006320 -0.000000595 -0.000002250 -0.000005437 -0.000000607 -0.000003733 -0.000006321 -0.000000231 0.000004523 0.000007211 0.000000353 0.000004475 0.000006652 0.000003904 0.000002330 0.000009307 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5368,-.9261,-2.646;3.7307,.39,1.7703;4.2056,-2.0175,-.3423;-2.402,3.4647,-.5251;-2.1863,-.4972,1.0804;-2.0341,.502,-.2058;-3.7317,-.8359,.9962;-1.5426,-1.8723,.619;-1.6526,.0871,2.336;.3962,.4678,-.4731;-.876,1.2272,-.4385;.6303,-.5681,-1.3885;1.3766,.7393,.4826;2.5554,.0027,.5343;1.7959,-1.318,-1.343;2.7591,-1.0374,-.3764;-.929,2.5419,-.6367;-4.7398,.2057,1.1644;-.4564,-2.5121,1.3518;1.1985,1.5184,1.212;1.9635,-2.1145,-2.0554;-.0513,3.1182,-.8923;-4.5565,.7663,2.0826;-5.6913,-.3176,1.2285;-4.7287,.8681,.2982;-.8055,-2.8266,2.3359;.3925,-1.8353,1.4457;-.1816,-3.3787,.7544; Gaussian 16 GINC-DEPAZ10 APULGAR Optimization Tetrachlorvinphos CONF71 octanol EM64L-G16RevC.01 78 C1[X(C10H9Cl4O4P)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5368,-.9261,-2.646;3.7307,.39,1.7703;4.2056,-2.0175,-.3423;-2.402,3.4647,-.5251;-2.1863,-.4972,1.0804;-2.0341,.502,-.2058;-3.7317,-.8359,.9962;-1.5426,-1.8723,.619;-1.6526,.0871,2.336;.3962,.4678,-.4731;-.876,1.2272,-.4385;.6303,-.5681,-1.3885;1.3766,.7393,.4826;2.5554,.0027,.5343;1.7959,-1.318,-1.343;2.7591,-1.0374,-.3764;-.929,2.5419,-.6367;-4.7398,.2057,1.1644;-.4564,-2.5121,1.3518;1.1985,1.5184,1.212;1.9635,-2.1145,-2.0554;-.0513,3.1182,-.8923;-4.5565,.7663,2.0826;-5.6913,-.3176,1.2285;-4.7287,.8681,.2982;-.8055,-2.8266,2.3359;.3925,-1.8353,1.4457;-.1816,-3.3787,.7544; Optimization Tetrachlorvinphos CONF71 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1/Tetrachlorvinphos/gaussian/octanol/CONF71/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 13 13 14 15 15 17 18 18 18 19 19 19 12 14 16 17 6 7 8 9 11 18 19 11 12 13 17 15 14 20 16 16 21 22 23 24 25 26 27 28 1.7526 1.749 1.7477 1.7417 1.6358 1.5843 1.5869 1.4841 1.3861 1.4593 1.4582 1.482 1.4021 1.3958 1.3306 1.3868 1.391 1.082 1.3974 1.3931 1.0817 1.0806 1.0912 1.0878 1.0905 1.0905 1.0897 1.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 6 7 7 8 5 5 5 11 11 12 6 6 10 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 4 4 11 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 11 18 19 12 13 13 10 17 17 10 15 15 14 20 20 13 16 16 16 21 21 14 15 15 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.3403 105.2422 113.0304 101.246 118.6791 116.1882 121.9613 121.0093 122.4289 122.4897 119.1655 118.2572 116.9365 120.5791 122.4786 120.545 118.215 121.2283 121.1798 119.0763 119.7191 118.5871 121.8317 119.5682 119.6686 120.4524 119.8782 121.6905 118.2211 120.0882 123.2008 114.8043 121.9917 110.3402 105.5246 109.5718 110.1532 110.7693 110.3556 109.9751 110.55 105.1739 110.5321 110.2866 110.2 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 12 12 13 13 11 11 13 13 11 11 12 12 6 6 10 10 1 1 10 10 10 10 20 20 2 2 13 13 12 12 21 21 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 7 7 7 8 8 8 11 11 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 11 11 11 18 18 18 19 19 19 10 17 23 24 25 26 27 28 6 17 6 17 1 15 1 15 14 20 14 20 4 22 4 22 16 21 16 21 2 16 2 16 3 15 3 15 3 14 3 14 170.3681 -84.8473 42.9492 -63.7013 -171.6853 59.8782 123.7907 -132.0948 -2.0743 53.0562 -127.7972 -51.7574 -170.7264 70.463 65.7678 -56.5627 -175.4936 59.5794 -119.5496 -116.9564 63.9146 5.4207 -175.8463 -178.0135 0.7194 176.4686 -1.7164 -0.2142 -178.3993 3.924 -175.3804 -176.9778 3.7177 178.4326 -1.2506 -0.329 179.9877 -179.378 -0.6702 -1.2045 177.5033 -0.1705 179.7328 -178.8349 1.0683 179.331 -0.5756 -0.9839 179.1095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00165 0.00196 0.00360 0.00460 0.00966 0.01096 0.01467 0.01697 0.01825 0.02082 0.02233 0.02370 0.02594 0.02796 0.03037 0.03076 0.03338 0.04211 0.05512 0.08330 0.08364 0.08387 0.08407 0.10422 0.11100 0.11430 0.11948 0.12016 0.12114 0.12745 0.13928 0.14606 0.14838 0.15046 0.15592 0.15947 0.16722 0.17512 0.17710 0.18717 0.18854 0.19037 0.19071 0.19541 0.19588 0.20184 0.20616 0.21872 0.22946 0.25438 0.25550 0.25835 0.27780 0.28749 0.31991 0.32681 0.33357 0.33396 0.33940 0.33966 0.34411 0.34459 0.35341 0.35514 0.36356 0.36384 0.36455 0.36677 0.39193 0.42387 0.42597 0.44743 0.46298 0.47154 0.50573 0.60351 0.62867 0.88031 Angle between quadratic step and forces= 64.57 degrees. 1 2 0.00045986 0.00000021 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 D42 D43 D44 D45 D46 D47 D48 D49 3.31189 3.30521 3.30258 3.29141 3.09125 2.99387 2.99871 2.80462 2.61939 2.75760 2.75555 2.80060 2.64958 2.63764 2.51452 2.62064 2.62858 2.04469 2.64067 2.63252 2.04412 2.04201 2.06211 2.05567 2.06073 2.06069 2.05931 2.05566 1.75127 1.83682 1.97275 1.76708 2.07134 2.02787 2.12863 2.11201 2.13679 2.13785 2.07983 2.06398 2.04093 2.10450 2.13766 2.10391 2.06324 2.11583 2.11499 2.07827 2.08949 2.06973 2.12636 2.08686 2.08861 2.10229 2.09227 2.12390 2.06335 2.09594 2.15026 2.00371 2.12916 1.92580 1.84175 1.91239 1.92254 1.93329 1.92607 1.91943 1.92946 1.83563 1.92915 1.92487 1.92335 2.97348 -1.48087 0.74960 -1.11180 -2.99647 1.04507 2.16055 -2.30549 -0.03620 0.92601 -2.23048 -0.90334 -2.97974 1.22981 1.14787 -0.98721 -3.06294 1.03986 -2.08653 -2.04127 1.11552 0.09461 -3.06910 -3.10692 0.01256 3.07996 -0.02996 -0.00374 -3.11365 0.06849 -3.06097 -3.08885 0.06489 3.11424 -0.02183 -0.00574 3.14138 -3.13074 -0.01170 -0.02102 3.09802 -0.00297 3.13693 -3.12126 0.01865 3.12992 -0.01005 -0.01717 3.12605 -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 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00005 -0.00004 -0.00004 0.00004 -0.00002 -0.00007 0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00003 -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 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00006 0.00006 0.00002 -0.00001 0.00000 -0.00001 -0.00052 -0.00054 -0.00056 0.00077 0.00073 0.00076 -0.00038 -0.00035 -0.00035 0.00012 0.00011 -0.00075 -0.00075 -0.00075 0.00120 0.00121 0.00119 -0.00002 -0.00001 0.00005 0.00006 0.00006 0.00007 -0.00000 0.00000 -0.00008 -0.00006 -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 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00005 -0.00004 -0.00004 0.00004 -0.00002 -0.00007 0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00003 -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 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00006 0.00006 0.00002 -0.00001 0.00000 -0.00001 -0.00052 -0.00054 -0.00056 0.00077 0.00073 0.00076 -0.00038 -0.00035 -0.00035 0.00012 0.00011 -0.00075 -0.00075 -0.00075 0.00120 0.00121 0.00119 -0.00002 -0.00001 0.00005 0.00006 0.00006 0.00007 -0.00000 0.00000 -0.00008 -0.00006 -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 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 3.31189 3.30521 3.30257 3.29141 3.09127 2.99385 2.99871 2.80462 2.61940 2.75759 2.75554 2.80059 2.64958 2.63764 2.51451 2.62064 2.62858 2.04468 2.64067 2.63252 2.04412 2.04201 2.06211 2.05567 2.06073 2.06070 2.05931 2.05566 1.75130 1.83687 1.97271 1.76703 2.07138 2.02784 2.12855 2.11206 2.13679 2.13785 2.07983 2.06397 2.04088 2.10452 2.13769 2.10390 2.06324 2.11584 2.11499 2.07827 2.08949 2.06973 2.12636 2.08686 2.08861 2.10230 2.09227 2.12390 2.06334 2.09593 2.15025 2.00371 2.12916 1.92578 1.84174 1.91241 1.92254 1.93329 1.92607 1.91937 1.92952 1.83565 1.92914 1.92487 1.92334 2.97296 -1.48141 0.74904 -1.11103 -2.99575 1.04584 2.16017 -2.30584 -0.03655 0.92613 -2.23037 -0.90409 -2.98048 1.22906 1.14906 -0.98599 -3.06176 1.03984 -2.08654 -2.04122 1.11558 0.09467 -3.06903 -3.10692 0.01256 3.07988 -0.03001 -0.00375 -3.11365 0.06849 -3.06096 -3.08885 0.06488 3.11426 -0.02182 -0.00572 3.14138 -3.13072 -0.01169 -0.02103 3.09800 -0.00296 3.13694 -3.12124 0.01866 3.12989 -0.01007 -0.01718 3.12604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001884 0.000460 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.146906e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 512 A 512 838 531 92 92 2282.0097049993 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0395268763 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.280719 0.000000 5.384111 3.237972 0.000000 5.220778 7.234170 8.587702 0.000000 4.097700 6.022769 6.722490 4.280344 0.000000 3.199405 6.095126 6.730580 3.002516 1.635820 0.000000 4.845734 7.601892 8.135632 4.751553 1.584286 2.473100 0.000000 3.544956 5.852424 5.829832 5.525485 1.586851 2.561030 2.451252 0.000000 5.204971 5.421378 6.776499 4.489520 1.484140 2.603493 2.639967 2.607582 0.000000 2.745009 4.019714 4.550381 4.100448 3.164456 2.445167 4.571362 3.229143 3.497582 0.000000 3.102433 5.177058 6.029987 2.709678 2.645328 1.386119 3.803867 3.342085 3.098499 1.482012 0.000000 1.752578 4.528647 3.997320 5.118915 3.746175 3.105295 4.978481 3.232999 4.417300 1.402100 2.528746 0.000000 4.027727 2.705963 4.035319 4.766652 3.818425 3.487537 5.370194 3.919230 3.610562 1.395777 2.482077 2.401480 0.000000 4.531930 1.749043 2.751876 6.138688 4.799129 4.675513 6.359524 4.507330 4.578227 2.427626 3.770994 2.780091 1.390985 0.000000 2.700525 4.043917 2.701382 6.416032 4.733373 4.390302 6.021530 3.911812 5.234641 2.430064 3.799415 1.386784 2.782264 2.417680 0.000000 4.003244 2.754991 1.747651 6.850374 5.183713 5.037204 6.637361 4.493563 5.299470 2.803281 4.283265 2.403398 2.409528 1.397383 1.393072 0.000000 4.027242 5.669010 6.873105 1.741740 3.710260 2.359768 4.683048 4.630190 3.922593 2.466740 1.330628 3.559312 3.133377 4.467654 4.777348 5.145997 0.000000 5.784935 8.494102 9.339855 4.352085 2.649804 3.047251 1.459260 3.851971 3.304137 5.397019 4.305960 5.996137 6.177308 7.325124 7.164094 7.755785 4.819124 0.000000 4.301640 5.111659 4.984866 6.559797 2.669466 3.741670 3.696467 1.458175 3.025824 3.596828 4.167036 3.531226 3.832371 4.007928 3.709576 3.937113 5.451729 5.076345 0.000000 4.885769 2.827953 4.895015 4.446232 3.941676 3.673251 5.467679 4.400221 3.382404 2.141679 2.666909 3.382104 1.082001 2.144251 3.863920 3.389773 2.998556 6.081791 4.359311 0.000000 2.830644 4.902205 2.823351 7.247559 5.447044 5.123315 6.586568 4.416321 6.099823 3.410115 4.673833 2.147978 3.863955 3.396970 1.081703 2.147573 5.662329 7.790070 4.198012 4.945618 0.000000 4.434831 5.369981 6.693249 2.404263 4.639077 3.353706 5.722392 5.423338 4.708851 2.720380 2.112293 3.781440 3.096519 4.305400 4.826498 5.043156 1.080586 5.890151 6.074595 2.923904 5.726571 0.000000 6.432825 8.301573 9.508068 4.327041 2.866777 3.415922 2.104093 4.264692 2.992998 5.581110 4.484843 6.382091 6.145039 7.318368 7.512091 7.925713 4.868875 1.091222 5.300251 5.868823 8.242097 5.888755 0.000000 6.476908 9.464016 10.163919 5.310386 3.512696 4.012911 2.040225 4.472145 4.207299 6.369366 5.324638 6.846402 7.185236 8.282005 7.979429 8.631454 5.859616 1.087812 5.677599 7.130208 8.521075 6.936216 1.786631 0.000000 5.427703 8.599841 9.410594 3.582426 2.989972 2.765665 2.093980 4.214741 3.771604 5.198018 3.938891 5.798831 6.109419 7.339116 7.074144 7.755836 4.256013 1.090493 5.548769 6.032362 7.695567 5.325223 1.795517 1.788232 0.000000 5.338794 5.589547 5.739173 7.093299 2.984752 4.364505 3.784233 2.098044 3.034371 4.493033 4.912815 4.586212 4.572922 4.748263 4.751563 4.823259 6.137827 5.103534 1.090471 4.915116 5.240025 6.806651 5.200288 5.602894 5.761487 0.000000 4.293246 4.025019 4.215436 6.307415 2.928138 3.752150 4.267285 2.104609 2.944599 2.997679 3.812939 3.113699 2.919677 2.981102 3.164506 3.091516 5.024254 5.530379 1.089739 3.457129 3.847585 5.495487 5.627262 6.273977 5.903551 1.791711 0.000000 4.207600 5.526377 4.722619 7.307512 3.525348 4.406074 4.373532 2.034696 4.083764 4.078759 4.808323 3.626420 4.411304 4.355832 3.543489 3.925300 6.127642 5.813211 1.087810 5.108402 3.754315 6.703604 6.171266 6.320739 6.238587 1.787464 1.785922 0.000000 C10H9Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1031,-.3907,2.8682;-3.4772,1.1684,-2.0509;-4.683,-.5594,.4078;3.2078,2.8207,.1656;1.9159,-1.1616,-.7249;2.0178,.0701,.3467;3.2968,-1.8894,-.4537;.8926,-2.1902,-.0823;1.609,-.7074,-2.1041;-.3276,.7583,.4127;1.1091,1.1167,.3501;-.8751,.0243,1.4745;-1.1607,1.0988,-.6541;-2.4988,.7195,-.6724;-2.2046,-.37,1.4658;-3.0183,-.0278,.3881;1.5298,2.3786,.316;4.5651,-1.2185,-.7194;-.309,-2.6357,-.7779;-.7458,1.6424,-1.4926;-2.614,-.9361,2.2916;.8464,3.2122,.3915;4.577,-.8178,-1.7343;5.3287,-1.9855,-.6103;4.7183,-.424,.0118;-.0355,-3.2183,-1.6582;-.9258,-1.7829,-1.0606;-.8377,-3.2606,-.0614; 0.3576030 0.1563522 0.1493257 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= 512 RedAO= T EigKep= 1.25D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 8.27D-07 NBFU= 510 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= 522 522 522 522 522 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2869.94537622108 -2869.94537622112 -0.000000000036 -2869.94537622 2 2.862385442886e+03 -1.135817845483e+04 3.343876836650e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246150573 LenY= 4245868081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 8618 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= 800000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.42D-14 1.15D-09 XBig12= 2.50D+02 6.44D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.42D-14 1.15D-09 XBig12= 3.33D+01 1.15D+00. 84 vectors produced by pass 2 Test12= 4.42D-14 1.15D-09 XBig12= 3.36D-01 6.50D-02. 84 vectors produced by pass 3 Test12= 4.42D-14 1.15D-09 XBig12= 3.07D-03 4.87D-03. 84 vectors produced by pass 4 Test12= 4.42D-14 1.15D-09 XBig12= 1.38D-05 3.45D-04. 78 vectors produced by pass 5 Test12= 4.42D-14 1.15D-09 XBig12= 3.86D-08 1.53D-05. 48 vectors produced by pass 6 Test12= 4.42D-14 1.15D-09 XBig12= 6.68D-11 6.45D-07. 4 vectors produced by pass 7 Test12= 4.42D-14 1.15D-09 XBig12= 1.05D-13 2.48D-08. 1 vectors produced by pass 8 Test12= 4.42D-14 1.15D-09 XBig12= 1.78D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 551 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.200 37.251 229.863 23.637 -28.536 242.043 356.005 38.740 259.271 31.534 -42.075 287.962 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45441.200S 2024-01-15T17:53:33.000 -101.57578 -101.57366 -101.57035 -101.56804 -77.21682 -19.18521 -19.17159 -19.16963 -19.10867 -10.27161 -10.27080 -10.26593 -10.26587 -10.24050 -10.22933 -10.22924 -10.22706 -10.21487 -10.21449 -9.49033 -9.48817 -9.48511 -9.48228 -7.25512 -7.25298 -7.24982 -7.24689 -7.24519 -7.24455 -7.24300 -7.24244 -7.23992 -7.23942 -7.23735 -7.23660 -6.69675 -4.85932 -4.85856 -4.85753 -1.12718 -1.07286 -1.05492 -0.99231 -0.94197 -0.90288 -0.88658 -0.87811 -0.84526 -0.80305 -0.76203 -0.74662 -0.73279 -0.70435 -0.65887 -0.63924 -0.62766 -0.56947 -0.55413 -0.53699 -0.53109 -0.51258 -0.50429 -0.49793 -0.47984 -0.47558 -0.46951 -0.46268 -0.46029 -0.45416 -0.44092 -0.43788 -0.42945 -0.42185 -0.40476 -0.39163 -0.38469 -0.37546 -0.36884 -0.36648 -0.36330 -0.35013 -0.34682 -0.33481 -0.33271 -0.33048 -0.32713 -0.32482 -0.32274 -0.31776 -0.28649 -0.26802 -0.25580 -0.06278 -0.04949 -0.02905 -0.01277 -0.00299 -0.00037 0.00746 0.01362 0.01884 0.02199 0.02354 0.02720 0.03567 0.04108 0.04482 0.04897 0.05442 0.06038 0.06197 0.06780 0.07197 0.07361 0.07913 0.08091 0.08597 0.09061 0.09222 0.09499 0.10010 0.10171 0.10617 0.10663 0.10834 0.11260 0.11394 0.11750 0.12007 0.12385 0.12915 0.13147 0.13312 0.13780 0.13824 0.14374 0.14913 0.15525 0.15661 0.16181 0.16624 0.16893 0.17213 0.17566 0.18037 0.18341 0.18462 0.19460 0.19770 0.20108 0.20540 0.20581 0.20891 0.21280 0.21699 0.21907 0.22085 0.22317 0.22998 0.23454 0.23830 0.24078 0.24508 0.24925 0.25152 0.25694 0.26383 0.26584 0.27199 0.27585 0.28032 0.28154 0.28483 0.28835 0.29023 0.29815 0.30523 0.31236 0.31466 0.31973 0.32288 0.32628 0.32726 0.33390 0.34451 0.34779 0.35066 0.35715 0.36160 0.36836 0.38384 0.38547 0.40208 0.41018 0.41359 0.42127 0.42386 0.43361 0.43940 0.44536 0.44820 0.45228 0.46424 0.47142 0.47442 0.47598 0.48001 0.48165 0.48843 0.49616 0.50090 0.51410 0.51793 0.52355 0.53103 0.53728 0.54607 0.55739 0.56366 0.57312 0.57411 0.58634 0.59736 0.60048 0.60974 0.61934 0.62441 0.63633 0.63810 0.64696 0.65823 0.66272 0.66500 0.67370 0.67505 0.68004 0.68727 0.69562 0.70058 0.70507 0.71512 0.72764 0.73256 0.74457 0.76034 0.76961 0.77487 0.81315 0.82511 0.83420 0.83858 0.84617 0.85081 0.85268 0.86018 0.86310 0.87302 0.87393 0.88136 0.88528 0.88927 0.89404 0.89902 0.90556 0.91111 0.91826 0.92623 0.93240 0.94104 0.95213 0.95682 0.95841 0.96031 0.96877 0.98074 0.98734 0.99781 1.00109 1.00649 1.01326 1.02657 1.03291 1.05250 1.05579 1.07332 1.08419 1.08502 1.10016 1.11775 1.13091 1.13709 1.14831 1.17124 1.17308 1.18944 1.20339 1.22306 1.23038 1.23462 1.24312 1.24926 1.26121 1.26801 1.27003 1.28128 1.29965 1.30805 1.31644 1.32351 1.33712 1.35960 1.37751 1.39160 1.40600 1.40938 1.41236 1.45969 1.47200 1.48520 1.49208 1.52770 1.55143 1.55144 1.55787 1.57133 1.58185 1.58705 1.60404 1.61846 1.62824 1.64218 1.64830 1.65882 1.68165 1.69191 1.70444 1.70897 1.71137 1.72257 1.73318 1.74174 1.75897 1.77090 1.77981 1.79283 1.81139 1.82910 1.84725 1.85312 1.87063 1.88369 1.90411 1.91842 1.92950 1.94308 1.95293 1.99223 2.00083 2.00267 2.02101 2.04390 2.05398 2.07921 2.11358 2.13028 2.14713 2.15610 2.16968 2.17954 2.19733 2.22725 2.23724 2.25082 2.26500 2.28157 2.29314 2.32040 2.32489 2.35939 2.37937 2.41251 2.43253 2.43774 2.44347 2.45828 2.49218 2.49622 2.50548 2.50912 2.51429 2.54198 2.54563 2.54907 2.56693 2.59419 2.59499 2.60192 2.61453 2.63192 2.65280 2.67324 2.70392 2.71894 2.72292 2.74617 2.76802 2.77919 2.78712 2.80916 2.81487 2.81921 2.82906 2.83776 2.84318 2.86375 2.87863 2.88888 2.90890 2.93265 2.95709 2.97653 2.98446 3.00640 3.03462 3.04233 3.07170 3.07404 3.08296 3.09017 3.11194 3.11693 3.12785 3.14687 3.17483 3.19753 3.23950 3.28728 3.29928 3.33815 3.37825 3.43583 3.45756 3.50595 3.55556 3.60089 3.65095 3.77981 3.78763 3.79685 3.80750 3.82191 3.83493 3.92798 3.97303 4.02505 4.11141 4.12898 4.27641 4.81447 4.99693 5.03861 5.04482 5.07467 5.09247 5.13828 5.16843 5.19707 5.28914 5.41974 5.48844 5.62378 7.31821 9.76196 9.78326 9.79589 9.83562 13.95408 14.02980 14.11754 23.45731 23.66146 23.84809 23.90076 23.90479 23.92637 23.96853 24.04475 24.09842 24.19936 25.81655 25.85789 25.88116 25.95587 26.02115 26.08722 26.14339 26.33303 26.49323 26.57422 26.76070 26.84386 49.88550 49.89994 49.92622 49.95096 163.41517 215.75477 215.77427 215.79174 215.84101 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.376849 0.566336 0.539842 0.328731 0.511794 -0.099538 -0.145056 -0.164288 -0.371773 0.829250 -0.656776 -0.050365 -0.947652 0.260588 -0.926488 -0.103021 -1.093611 -0.353906 -0.340645 0.204801 0.206292 0.241541 0.202238 0.192128 0.198748 0.199078 0.207597 0.187307 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl P O O O O C C C C C C C C C C 0.376849 0.566336 0.539842 0.328731 0.511794 -0.099538 -0.145056 -0.164288 -0.371773 0.829250 -0.656776 -0.050365 -0.742851 0.260588 -0.720196 -0.103021 -0.852070 0.239208 0.253337 -0.00000 -2.05808133e-01 -1.67270457e-01 5.53496300e-01 3.31200500e+02 3.72511852e+01 2.29863009e+02 2.36366212e+01 -2.85358733e+01 2.42042746e+02 -5.3924 0.0026 0.0027 0.0031 4.9800 6.8221 27.3003 37.9886 41.0894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1867 37.9360 41.0232 49.6208 61.2094 73.1427 92.7990 112.3618 119.9208 135.2464 150.1260 153.4257 184.3498 191.0638 197.3383 201.6678 220.6111 248.1093 256.1104 261.9512 330.1470 340.9655 350.4430 406.9300 419.9588 441.5673 460.6320 463.2409 497.2311 527.2589 575.7823 644.7753 652.8603 680.3899 705.5400 730.3712 762.4291 780.8268 817.1494 822.1904 863.8259 882.3357 916.1620 930.2505 1012.5601 1035.7663 1069.1937 1110.0647 1155.4737 1171.6542 1178.0105 1195.3234 1196.3733 1231.6807 1251.8881 1286.7100 1292.5868 1299.1026 1366.8623 1475.4140 1480.9343 1482.9884 1483.6805 1484.3312 1485.0447 1499.4173 1565.5478 1612.2940 1698.7732 3052.1677 3063.3158 3138.0096 3150.3387 3163.3485 3167.8069 3209.6274 3212.4652 3230.2434 7.3162 5.9016 14.6514 7.5758 6.7155 4.1979 5.0353 1.5212 1.6974 3.2142 7.6351 3.2336 2.8254 18.2760 9.0355 4.9848 4.2526 6.0273 10.8067 9.7920 18.8677 9.0811 9.1561 7.8669 7.3857 9.8438 9.2375 4.0777 8.2917 8.1679 10.4265 8.5157 8.1212 7.4841 5.8200 5.2540 8.3021 8.0070 1.3491 7.8870 6.1682 1.4952 1.4856 10.8729 10.7815 8.6143 8.5821 4.2533 2.2929 1.2532 1.2274 1.4119 1.3196 9.4458 2.5907 1.2412 6.8692 1.8159 7.0656 1.1284 1.0681 1.0521 1.0594 1.1538 2.1961 1.0768 9.9657 6.7886 9.2463 1.0292 1.0288 1.1097 1.1076 1.1075 1.1083 1.0930 1.0937 1.0951 0.0032 0.0050 0.0145 0.0110 0.0148 0.0132 0.0255 0.0113 0.0144 0.0346 0.1014 0.0448 0.0566 0.3931 0.2073 0.1194 0.1219 0.2186 0.4176 0.3959 1.2117 0.6220 0.6625 0.7675 0.7675 1.1309 1.1548 0.5156 1.2078 1.3379 2.0366 2.0859 2.0394 2.0413 1.7069 1.6513 2.8434 2.8763 0.5308 3.1413 2.7118 0.6858 0.7347 5.5436 6.5128 5.4449 5.7804 3.0880 1.8037 1.0136 1.0035 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2869.9453762 6.695E-10 4.665E-6 0.1807213 0.2015035 -2869.7438728 -2869.7429286 -2869.8169206 3.4045382,3.6957066,-7.1002448,-1.1500906,-3.5927642,-1.8435329 C01 [X(C10H9Cl4O4P1)] 0.1050491 -0.3144355 -0.5165167 -0.4799939 -0.1127472 -0.4535081 -0.1142868 -0.1206036 -0.1626582 -0.4888681 -0.1547186 -0.5799636 -0.4968211 -0.1130998 -0.4248694 -0.1621339 -0.1096652 -0.1673573 -0.4989758 -0.1308477 -0.5255495 -0.7624592 0.469195 -0.0220497 0.5132599 -0.3954424 -0.0006322 0.0083129 -0.0159284 -0.0592888 -0.7072695 0.671573 -0.0225925 0.3929381 -0.5245149 0.0363783 0.1160338 -0.0847953 -0.0463643 3.6411218 -0.2593687 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5368,-.9261,-2.646;3.7307,.39,1.7703;4.2056,-2.0175,-.3423;-2.402,3.4647,-.5251;-2.1863,-.4972,1.0804;-2.0341,.502,-.2058;-3.7317,-.8359,.9962;-1.5426,-1.8723,.619;-1.6526,.0871,2.336;.3962,.4678,-.4731;-.876,1.2272,-.4385;.6303,-.5681,-1.3885;1.3766,.7393,.4826;2.5554,.0027,.5343;1.7959,-1.318,-1.343;2.7591,-1.0374,-.3764;-.929,2.5419,-.6367;-4.7398,.2057,1.1644;-.4564,-2.5121,1.3518;1.1985,1.5184,1.212;1.9635,-2.1145,-2.0554;-.0513,3.1182,-.8923;-4.5565,.7663,2.0826;-5.6913,-.3176,1.2285;-4.7287,.8681,.2982;-.8055,-2.8266,2.3359;.3925,-1.8353,1.4457;-.1816,-3.3787,.7544; Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H9Cl4O4P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5368,-.9261,-2.646;3.7307,.39,1.7703;4.2056,-2.0175,-.3423;-2.402,3.4647,-.5251;-2.1863,-.4972,1.0804;-2.0341,.502,-.2058;-3.7317,-.8359,.9962;-1.5426,-1.8723,.619;-1.6526,.0871,2.336;.3962,.4678,-.4731;-.876,1.2272,-.4385;.6303,-.5681,-1.3885;1.3766,.7393,.4826;2.5554,.0027,.5343;1.7959,-1.318,-1.343;2.7591,-1.0374,-.3764;-.929,2.5419,-.6367;-4.7398,.2057,1.1644;-.4564,-2.5121,1.3518;1.1985,1.5184,1.212;1.9635,-2.1145,-2.0554;-.0513,3.1182,-.8923;-4.5565,.7663,2.0826;-5.6913,-.3176,1.2285;-4.7287,.8681,.2982;-.8055,-2.8266,2.3359;.3925,-1.8353,1.4457;-.1816,-3.3787,.7544; oldchk=/home/apulgar/almacen/pesticidas/G1/Tetrachlorvinphos/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 Tetrachlorvinphos CONF71 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 512 A 512 838 531 92 92 2282.0097049993 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0395268763 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.280719 0.000000 5.384111 3.237972 0.000000 5.220778 7.234170 8.587702 0.000000 4.097700 6.022769 6.722490 4.280344 0.000000 3.199405 6.095126 6.730580 3.002516 1.635820 0.000000 4.845734 7.601892 8.135632 4.751553 1.584286 2.473100 0.000000 3.544956 5.852424 5.829832 5.525485 1.586851 2.561030 2.451252 0.000000 5.204971 5.421378 6.776499 4.489520 1.484140 2.603493 2.639967 2.607582 0.000000 2.745009 4.019714 4.550381 4.100448 3.164456 2.445167 4.571362 3.229143 3.497582 0.000000 3.102433 5.177058 6.029987 2.709678 2.645328 1.386119 3.803867 3.342085 3.098499 1.482012 0.000000 1.752578 4.528647 3.997320 5.118915 3.746175 3.105295 4.978481 3.232999 4.417300 1.402100 2.528746 0.000000 4.027727 2.705963 4.035319 4.766652 3.818425 3.487537 5.370194 3.919230 3.610562 1.395777 2.482077 2.401480 0.000000 4.531930 1.749043 2.751876 6.138688 4.799129 4.675513 6.359524 4.507330 4.578227 2.427626 3.770994 2.780091 1.390985 0.000000 2.700525 4.043917 2.701382 6.416032 4.733373 4.390302 6.021530 3.911812 5.234641 2.430064 3.799415 1.386784 2.782264 2.417680 0.000000 4.003244 2.754991 1.747651 6.850374 5.183713 5.037204 6.637361 4.493563 5.299470 2.803281 4.283265 2.403398 2.409528 1.397383 1.393072 0.000000 4.027242 5.669010 6.873105 1.741740 3.710260 2.359768 4.683048 4.630190 3.922593 2.466740 1.330628 3.559312 3.133377 4.467654 4.777348 5.145997 0.000000 5.784935 8.494102 9.339855 4.352085 2.649804 3.047251 1.459260 3.851971 3.304137 5.397019 4.305960 5.996137 6.177308 7.325124 7.164094 7.755785 4.819124 0.000000 4.301640 5.111659 4.984866 6.559797 2.669466 3.741670 3.696467 1.458175 3.025824 3.596828 4.167036 3.531226 3.832371 4.007928 3.709576 3.937113 5.451729 5.076345 0.000000 4.885769 2.827953 4.895015 4.446232 3.941676 3.673251 5.467679 4.400221 3.382404 2.141679 2.666909 3.382104 1.082001 2.144251 3.863920 3.389773 2.998556 6.081791 4.359311 0.000000 2.830644 4.902205 2.823351 7.247559 5.447044 5.123315 6.586568 4.416321 6.099823 3.410115 4.673833 2.147978 3.863955 3.396970 1.081703 2.147573 5.662329 7.790070 4.198012 4.945618 0.000000 4.434831 5.369981 6.693249 2.404263 4.639077 3.353706 5.722392 5.423338 4.708851 2.720380 2.112293 3.781440 3.096519 4.305400 4.826498 5.043156 1.080586 5.890151 6.074595 2.923904 5.726571 0.000000 6.432825 8.301573 9.508068 4.327041 2.866777 3.415922 2.104093 4.264692 2.992998 5.581110 4.484843 6.382091 6.145039 7.318368 7.512091 7.925713 4.868875 1.091222 5.300251 5.868823 8.242097 5.888755 0.000000 6.476908 9.464016 10.163919 5.310386 3.512696 4.012911 2.040225 4.472145 4.207299 6.369366 5.324638 6.846402 7.185236 8.282005 7.979429 8.631454 5.859616 1.087812 5.677599 7.130208 8.521075 6.936216 1.786631 0.000000 5.427703 8.599841 9.410594 3.582426 2.989972 2.765665 2.093980 4.214741 3.771604 5.198018 3.938891 5.798831 6.109419 7.339116 7.074144 7.755836 4.256013 1.090493 5.548769 6.032362 7.695567 5.325223 1.795517 1.788232 0.000000 5.338794 5.589547 5.739173 7.093299 2.984752 4.364505 3.784233 2.098044 3.034371 4.493033 4.912815 4.586212 4.572922 4.748263 4.751563 4.823259 6.137827 5.103534 1.090471 4.915116 5.240025 6.806651 5.200288 5.602894 5.761487 0.000000 4.293246 4.025019 4.215436 6.307415 2.928138 3.752150 4.267285 2.104609 2.944599 2.997679 3.812939 3.113699 2.919677 2.981102 3.164506 3.091516 5.024254 5.530379 1.089739 3.457129 3.847585 5.495487 5.627262 6.273977 5.903551 1.791711 0.000000 4.207600 5.526377 4.722619 7.307512 3.525348 4.406074 4.373532 2.034696 4.083764 4.078759 4.808323 3.626420 4.411304 4.355832 3.543489 3.925300 6.127642 5.813211 1.087810 5.108402 3.754315 6.703604 6.171266 6.320739 6.238587 1.787464 1.785922 0.000000 C10H9Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1031,-.3907,2.8682;-3.4772,1.1684,-2.0509;-4.683,-.5594,.4078;3.2078,2.8207,.1656;1.9159,-1.1616,-.7249;2.0178,.0701,.3467;3.2968,-1.8894,-.4537;.8926,-2.1902,-.0823;1.609,-.7074,-2.1041;-.3276,.7583,.4127;1.1091,1.1167,.3501;-.8751,.0243,1.4745;-1.1607,1.0988,-.6541;-2.4988,.7195,-.6724;-2.2046,-.37,1.4658;-3.0183,-.0278,.3881;1.5298,2.3786,.316;4.5651,-1.2185,-.7194;-.309,-2.6357,-.7779;-.7458,1.6424,-1.4926;-2.614,-.9361,2.2916;.8464,3.2122,.3915;4.577,-.8178,-1.7343;5.3287,-1.9855,-.6103;4.7183,-.424,.0118;-.0355,-3.2183,-1.6582;-.9258,-1.7829,-1.0606;-.8377,-3.2606,-.0614; 0.3576030 0.1563522 0.1493257 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= 512 RedAO= T EigKep= 1.25D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 8.27D-07 NBFU= 510 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= 522 522 522 522 522 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2869.94537622096 -2869.94537622100 -0.000000000038 -2869.94537622 2 2.862385442901e+03 -1.135817845514e+04 3.343876836936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246150573 LenY= 4245868081 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. PT894S 2024-01-15T17:54:13.000 -101.57578 -101.57366 -101.57035 -101.56804 -77.21682 -19.18521 -19.17159 -19.16963 -19.10867 -10.27161 -10.27080 -10.26593 -10.26587 -10.24050 -10.22933 -10.22924 -10.22706 -10.21487 -10.21449 -9.49033 -9.48817 -9.48511 -9.48228 -7.25512 -7.25298 -7.24982 -7.24689 -7.24519 -7.24455 -7.24300 -7.24244 -7.23992 -7.23942 -7.23735 -7.23660 -6.69675 -4.85932 -4.85856 -4.85753 -1.12718 -1.07286 -1.05492 -0.99231 -0.94197 -0.90288 -0.88658 -0.87811 -0.84526 -0.80305 -0.76203 -0.74662 -0.73279 -0.70435 -0.65887 -0.63924 -0.62766 -0.56947 -0.55413 -0.53699 -0.53109 -0.51258 -0.50429 -0.49793 -0.47984 -0.47558 -0.46951 -0.46268 -0.46029 -0.45416 -0.44092 -0.43788 -0.42945 -0.42185 -0.40476 -0.39163 -0.38469 -0.37546 -0.36884 -0.36648 -0.36330 -0.35013 -0.34682 -0.33481 -0.33271 -0.33048 -0.32713 -0.32482 -0.32274 -0.31776 -0.28649 -0.26802 -0.25580 -0.06278 -0.04949 -0.02905 -0.01277 -0.00299 -0.00037 0.00746 0.01362 0.01884 0.02199 0.02354 0.02720 0.03567 0.04108 0.04482 0.04897 0.05442 0.06038 0.06197 0.06780 0.07197 0.07361 0.07913 0.08091 0.08597 0.09061 0.09222 0.09499 0.10010 0.10171 0.10617 0.10663 0.10834 0.11260 0.11394 0.11750 0.12007 0.12385 0.12915 0.13147 0.13312 0.13780 0.13824 0.14374 0.14913 0.15525 0.15661 0.16181 0.16624 0.16893 0.17213 0.17566 0.18037 0.18341 0.18462 0.19460 0.19770 0.20108 0.20540 0.20581 0.20891 0.21280 0.21699 0.21907 0.22085 0.22317 0.22998 0.23454 0.23830 0.24078 0.24508 0.24925 0.25152 0.25694 0.26383 0.26584 0.27199 0.27585 0.28032 0.28154 0.28483 0.28835 0.29023 0.29815 0.30523 0.31236 0.31466 0.31973 0.32288 0.32628 0.32726 0.33390 0.34451 0.34779 0.35066 0.35715 0.36160 0.36836 0.38384 0.38547 0.40208 0.41018 0.41359 0.42127 0.42386 0.43361 0.43940 0.44536 0.44820 0.45228 0.46424 0.47142 0.47442 0.47598 0.48001 0.48165 0.48843 0.49616 0.50090 0.51410 0.51793 0.52355 0.53103 0.53728 0.54607 0.55739 0.56366 0.57312 0.57411 0.58634 0.59736 0.60048 0.60974 0.61934 0.62441 0.63633 0.63810 0.64696 0.65823 0.66272 0.66500 0.67370 0.67505 0.68004 0.68727 0.69562 0.70058 0.70507 0.71512 0.72764 0.73256 0.74457 0.76034 0.76961 0.77487 0.81315 0.82511 0.83420 0.83858 0.84617 0.85081 0.85268 0.86018 0.86310 0.87302 0.87393 0.88136 0.88528 0.88927 0.89404 0.89902 0.90556 0.91111 0.91826 0.92623 0.93240 0.94104 0.95213 0.95682 0.95841 0.96031 0.96877 0.98074 0.98734 0.99781 1.00109 1.00649 1.01326 1.02657 1.03291 1.05250 1.05579 1.07332 1.08419 1.08502 1.10016 1.11775 1.13091 1.13709 1.14831 1.17124 1.17308 1.18944 1.20339 1.22306 1.23038 1.23462 1.24312 1.24926 1.26121 1.26801 1.27003 1.28128 1.29965 1.30805 1.31644 1.32351 1.33712 1.35960 1.37751 1.39160 1.40600 1.40938 1.41236 1.45969 1.47200 1.48520 1.49208 1.52770 1.55143 1.55144 1.55787 1.57133 1.58185 1.58705 1.60404 1.61846 1.62824 1.64218 1.64830 1.65882 1.68165 1.69191 1.70444 1.70897 1.71137 1.72257 1.73318 1.74174 1.75897 1.77090 1.77981 1.79283 1.81139 1.82910 1.84725 1.85312 1.87063 1.88369 1.90411 1.91842 1.92950 1.94308 1.95293 1.99223 2.00083 2.00267 2.02101 2.04390 2.05398 2.07921 2.11358 2.13028 2.14713 2.15610 2.16968 2.17954 2.19733 2.22725 2.23724 2.25082 2.26500 2.28157 2.29314 2.32040 2.32489 2.35939 2.37937 2.41251 2.43253 2.43774 2.44347 2.45828 2.49218 2.49622 2.50548 2.50912 2.51429 2.54198 2.54563 2.54907 2.56693 2.59419 2.59499 2.60192 2.61453 2.63192 2.65280 2.67324 2.70392 2.71894 2.72292 2.74617 2.76802 2.77919 2.78712 2.80916 2.81487 2.81921 2.82906 2.83776 2.84318 2.86375 2.87863 2.88888 2.90890 2.93265 2.95709 2.97653 2.98446 3.00640 3.03462 3.04233 3.07170 3.07404 3.08296 3.09017 3.11194 3.11693 3.12785 3.14687 3.17483 3.19753 3.23950 3.28728 3.29928 3.33815 3.37825 3.43583 3.45756 3.50595 3.55556 3.60089 3.65095 3.77981 3.78763 3.79685 3.80750 3.82191 3.83493 3.92798 3.97303 4.02505 4.11141 4.12898 4.27641 4.81447 4.99693 5.03861 5.04482 5.07467 5.09247 5.13828 5.16843 5.19707 5.28914 5.41974 5.48844 5.62378 7.31821 9.76196 9.78326 9.79589 9.83562 13.95408 14.02980 14.11754 23.45731 23.66146 23.84809 23.90076 23.90479 23.92637 23.96853 24.04475 24.09842 24.19936 25.81655 25.85789 25.88116 25.95587 26.02115 26.08722 26.14339 26.33303 26.49323 26.57422 26.76070 26.84386 49.88550 49.89994 49.92622 49.95096 163.41517 215.75477 215.77427 215.79174 215.84101 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.376849 0.566336 0.539842 0.328731 0.511794 -0.099538 -0.145056 -0.164288 -0.371773 0.829250 -0.656776 -0.050365 -0.947652 0.260588 -0.926488 -0.103021 -1.093611 -0.353906 -0.340645 0.204801 0.206292 0.241541 0.202238 0.192128 0.198748 0.199078 0.207597 0.187307 -0.00000 -0.5231 -0.4252 1.4068 1.5600 -138.0691 -138.7332 -154.4395 0.5931 -3.6542 0.8813 5.6781 5.0141 -10.6922 0.5931 -3.6542 0.8813 145.8215 -17.6165 17.1145 -13.3810 -40.3592 -5.2115 -10.4828 -6.6245 -11.4173 4.3423 -5722.9714 -1961.8119 -1658.4794 -114.3373 -113.7522 6.4564 29.7542 45.8742 -36.7363 -1406.3690 -1295.0415 -596.1993 1.9565 -6.9228 1.2119 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 APULGAR 2024-01-15T00:00:00.000 0 Wavefunction Tetrachlorvinphos CONF71 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2869.9453762 RMSD=4.131e-10 Dipole=0.1050491,-0.3144355,-0.5165167 Quadrupole=3.4045382,3.6957065,-7.1002448,-1.1500905,-3.5927642,-1.8435329 PG=C01 [X(C10H9Cl4O4P1)] 0 -0.5367799988 -0.9261464461 -2.6459843189 0 3.730696208 0.3899566159 1.7703436282 0 4.2056295134 -2.0174955352 -0.3422558506 0 -2.4019993623 3.4646955022 -0.5251381134 0 -2.1862866105 -0.4972357222 1.0804493413 0 -2.0341123577 0.5019672185 -0.2057635515 0 -3.7316688793 -0.8358510756 0.9962218119 0 -1.5425799926 -1.8722891475 0.6189653423 0 -1.6525799249 0.0871038385 2.3359869421 0 0.3961599447 0.4678198706 -0.4730698615 0 -0.8760288308 1.2272277731 -0.4385011285 0 0.6302867906 -0.5680623456 -1.3885022931 0 1.3765707053 0.7392867191 0.4825946114 0 2.5553819497 0.0026937519 0.5342950848 0 1.7959341423 -1.3179723161 -1.3430049728 0 2.7590776474 -1.037392137 -0.3764236413 0 -0.9289956787 2.5419445341 -0.6367080572 0 -4.7397639419 0.2057294473 1.1644292904 0 -0.4563872234 -2.5121469129 1.3517960776 0 1.1984832939 1.5184160393 1.2119568297 0 1.9635406681 -2.1144977142 -2.055421596 0 -0.0513384636 3.1181897276 -0.8922972101 0 -4.5564635497 0.7662712142 2.0825576153 0 -5.691262964 -0.3176100857 1.2284613209 0 -4.7287071941 0.8681056706 0.2982250467 0 -0.8054729573 -2.8266250983 2.3358538563 0 0.3925000935 -1.8353130015 1.4456920134 0 -0.1815741394 -3.3787111242 0.7544056072 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H9Cl4O4P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5368,-.9261,-2.646;3.7307,.39,1.7703;4.2056,-2.0175,-.3423;-2.402,3.4647,-.5251;-2.1863,-.4972,1.0804;-2.0341,.502,-.2058;-3.7317,-.8359,.9962;-1.5426,-1.8723,.619;-1.6526,.0871,2.336;.3962,.4678,-.4731;-.876,1.2272,-.4385;.6303,-.5681,-1.3885;1.3766,.7393,.4826;2.5554,.0027,.5343;1.7959,-1.318,-1.343;2.7591,-1.0374,-.3764;-.929,2.5419,-.6367;-4.7398,.2057,1.1644;-.4564,-2.5121,1.3518;1.1985,1.5184,1.212;1.9635,-2.1145,-2.0554;-.0513,3.1182,-.8923;-4.5565,.7663,2.0826;-5.6913,-.3176,1.2285;-4.7287,.8681,.2982;-.8055,-2.8266,2.3359;.3925,-1.8353,1.4457;-.1816,-3.3787,.7544; oldchk=/home/apulgar/almacen/pesticidas/G1/Tetrachlorvinphos/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 Tetrachlorvinphos CONF71 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 512 A 512 838 531 92 92 2282.0097049993 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0395268763 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.280719 0.000000 5.384111 3.237972 0.000000 5.220778 7.234170 8.587702 0.000000 4.097700 6.022769 6.722490 4.280344 0.000000 3.199405 6.095126 6.730580 3.002516 1.635820 0.000000 4.845734 7.601892 8.135632 4.751553 1.584286 2.473100 0.000000 3.544956 5.852424 5.829832 5.525485 1.586851 2.561030 2.451252 0.000000 5.204971 5.421378 6.776499 4.489520 1.484140 2.603493 2.639967 2.607582 0.000000 2.745009 4.019714 4.550381 4.100448 3.164456 2.445167 4.571362 3.229143 3.497582 0.000000 3.102433 5.177058 6.029987 2.709678 2.645328 1.386119 3.803867 3.342085 3.098499 1.482012 0.000000 1.752578 4.528647 3.997320 5.118915 3.746175 3.105295 4.978481 3.232999 4.417300 1.402100 2.528746 0.000000 4.027727 2.705963 4.035319 4.766652 3.818425 3.487537 5.370194 3.919230 3.610562 1.395777 2.482077 2.401480 0.000000 4.531930 1.749043 2.751876 6.138688 4.799129 4.675513 6.359524 4.507330 4.578227 2.427626 3.770994 2.780091 1.390985 0.000000 2.700525 4.043917 2.701382 6.416032 4.733373 4.390302 6.021530 3.911812 5.234641 2.430064 3.799415 1.386784 2.782264 2.417680 0.000000 4.003244 2.754991 1.747651 6.850374 5.183713 5.037204 6.637361 4.493563 5.299470 2.803281 4.283265 2.403398 2.409528 1.397383 1.393072 0.000000 4.027242 5.669010 6.873105 1.741740 3.710260 2.359768 4.683048 4.630190 3.922593 2.466740 1.330628 3.559312 3.133377 4.467654 4.777348 5.145997 0.000000 5.784935 8.494102 9.339855 4.352085 2.649804 3.047251 1.459260 3.851971 3.304137 5.397019 4.305960 5.996137 6.177308 7.325124 7.164094 7.755785 4.819124 0.000000 4.301640 5.111659 4.984866 6.559797 2.669466 3.741670 3.696467 1.458175 3.025824 3.596828 4.167036 3.531226 3.832371 4.007928 3.709576 3.937113 5.451729 5.076345 0.000000 4.885769 2.827953 4.895015 4.446232 3.941676 3.673251 5.467679 4.400221 3.382404 2.141679 2.666909 3.382104 1.082001 2.144251 3.863920 3.389773 2.998556 6.081791 4.359311 0.000000 2.830644 4.902205 2.823351 7.247559 5.447044 5.123315 6.586568 4.416321 6.099823 3.410115 4.673833 2.147978 3.863955 3.396970 1.081703 2.147573 5.662329 7.790070 4.198012 4.945618 0.000000 4.434831 5.369981 6.693249 2.404263 4.639077 3.353706 5.722392 5.423338 4.708851 2.720380 2.112293 3.781440 3.096519 4.305400 4.826498 5.043156 1.080586 5.890151 6.074595 2.923904 5.726571 0.000000 6.432825 8.301573 9.508068 4.327041 2.866777 3.415922 2.104093 4.264692 2.992998 5.581110 4.484843 6.382091 6.145039 7.318368 7.512091 7.925713 4.868875 1.091222 5.300251 5.868823 8.242097 5.888755 0.000000 6.476908 9.464016 10.163919 5.310386 3.512696 4.012911 2.040225 4.472145 4.207299 6.369366 5.324638 6.846402 7.185236 8.282005 7.979429 8.631454 5.859616 1.087812 5.677599 7.130208 8.521075 6.936216 1.786631 0.000000 5.427703 8.599841 9.410594 3.582426 2.989972 2.765665 2.093980 4.214741 3.771604 5.198018 3.938891 5.798831 6.109419 7.339116 7.074144 7.755836 4.256013 1.090493 5.548769 6.032362 7.695567 5.325223 1.795517 1.788232 0.000000 5.338794 5.589547 5.739173 7.093299 2.984752 4.364505 3.784233 2.098044 3.034371 4.493033 4.912815 4.586212 4.572922 4.748263 4.751563 4.823259 6.137827 5.103534 1.090471 4.915116 5.240025 6.806651 5.200288 5.602894 5.761487 0.000000 4.293246 4.025019 4.215436 6.307415 2.928138 3.752150 4.267285 2.104609 2.944599 2.997679 3.812939 3.113699 2.919677 2.981102 3.164506 3.091516 5.024254 5.530379 1.089739 3.457129 3.847585 5.495487 5.627262 6.273977 5.903551 1.791711 0.000000 4.207600 5.526377 4.722619 7.307512 3.525348 4.406074 4.373532 2.034696 4.083764 4.078759 4.808323 3.626420 4.411304 4.355832 3.543489 3.925300 6.127642 5.813211 1.087810 5.108402 3.754315 6.703604 6.171266 6.320739 6.238587 1.787464 1.785922 0.000000 C10H9Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1031,-.3907,2.8682;-3.4772,1.1684,-2.0509;-4.683,-.5594,.4078;3.2078,2.8207,.1656;1.9159,-1.1616,-.7249;2.0178,.0701,.3467;3.2968,-1.8894,-.4537;.8926,-2.1902,-.0823;1.609,-.7074,-2.1041;-.3276,.7583,.4127;1.1091,1.1167,.3501;-.8751,.0243,1.4745;-1.1607,1.0988,-.6541;-2.4988,.7195,-.6724;-2.2046,-.37,1.4658;-3.0183,-.0278,.3881;1.5298,2.3786,.316;4.5651,-1.2185,-.7194;-.309,-2.6357,-.7779;-.7458,1.6424,-1.4926;-2.614,-.9361,2.2916;.8464,3.2122,.3915;4.577,-.8178,-1.7343;5.3287,-1.9855,-.6103;4.7183,-.424,.0118;-.0355,-3.2183,-1.6582;-.9258,-1.7829,-1.0606;-.8377,-3.2606,-.0614; 0.3576030 0.1563522 0.1493257 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= 512 RedAO= T EigKep= 1.25D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 8.27D-07 NBFU= 510 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= 522 522 522 522 522 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2869.94537622096 -2869.94537622125 -0.000000000286 -2869.94537622 2 2.862385442901e+03 -1.135817845514e+04 3.343876836937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246150573 LenY= 4245868081 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 4.6144 268.69 0.1816 0.000 90 93 0.16858 92 93 0.61812 92 94 -0.26221 -2869.77580157 2 Singlet-A 4.6744 265.24 0.0486 0.000 91 93 0.50471 92 93 0.23837 92 94 0.40320 3 Singlet-A 5.0933 243.43 0.0998 0.000 90 94 0.19524 91 93 -0.40214 91 94 0.19331 92 93 0.16992 92 94 0.45916 4 Singlet-A 5.2696 235.28 0.0177 0.000 90 93 0.31806 90 94 0.12077 91 93 0.10989 91 94 0.44180 91 95 0.15809 92 95 -0.37171 5 Singlet-A 5.3155 233.25 0.0296 0.000 90 93 0.18872 91 93 0.13510 91 94 0.32857 91 95 -0.23419 92 95 0.49900 92 96 0.11401 6 Singlet-A 5.6524 219.35 0.1197 0.000 90 93 -0.20064 90 95 -0.22076 91 94 0.11662 91 95 0.57256 92 95 0.21484 7 Singlet-A 5.7462 215.77 0.7022 0.000 90 93 0.44556 91 94 -0.32568 91 95 0.19126 92 94 0.19019 92 95 0.10032 92 96 0.24630 8 Singlet-A 5.9121 209.71 0.0715 0.000 90 93 -0.21306 90 94 0.39712 91 96 -0.20289 92 96 0.43961 9 Singlet-A 5.9793 207.35 0.0560 0.000 90 94 0.39595 91 93 0.12872 91 94 -0.12696 92 96 -0.32377 92 97 -0.27294 92 98 0.22040 92 99 0.11066 10 Singlet-A 6.0830 203.82 0.0211 0.000 90 94 0.12966 90 95 0.54004 91 95 0.12794 92 95 0.16701 92 96 -0.12116 92 98 -0.24404 92 99 0.11756 PT21973.700S 2024-01-15T18:09:39.000 -101.57578 -101.57366 -101.57035 -101.56804 -77.21682 -19.18521 -19.17159 -19.16963 -19.10867 -10.27161 -10.27080 -10.26593 -10.26587 -10.24050 -10.22933 -10.22924 -10.22706 -10.21487 -10.21449 -9.49033 -9.48817 -9.48511 -9.48228 -7.25512 -7.25298 -7.24982 -7.24689 -7.24519 -7.24455 -7.24300 -7.24244 -7.23992 -7.23942 -7.23735 -7.23660 -6.69675 -4.85932 -4.85856 -4.85753 -1.12718 -1.07286 -1.05492 -0.99231 -0.94197 -0.90288 -0.88658 -0.87811 -0.84526 -0.80305 -0.76203 -0.74662 -0.73279 -0.70435 -0.65887 -0.63924 -0.62766 -0.56947 -0.55413 -0.53699 -0.53109 -0.51258 -0.50429 -0.49793 -0.47984 -0.47558 -0.46951 -0.46268 -0.46029 -0.45416 -0.44092 -0.43788 -0.42945 -0.42185 -0.40476 -0.39163 -0.38469 -0.37546 -0.36884 -0.36648 -0.36330 -0.35013 -0.34682 -0.33481 -0.33271 -0.33048 -0.32713 -0.32482 -0.32274 -0.31776 -0.28649 -0.26802 -0.25580 -0.06278 -0.04949 -0.02905 -0.01277 -0.00299 -0.00037 0.00746 0.01362 0.01884 0.02199 0.02354 0.02720 0.03567 0.04108 0.04482 0.04897 0.05442 0.06038 0.06197 0.06780 0.07197 0.07361 0.07913 0.08091 0.08597 0.09061 0.09222 0.09499 0.10010 0.10171 0.10617 0.10663 0.10834 0.11260 0.11394 0.11750 0.12007 0.12385 0.12915 0.13147 0.13312 0.13780 0.13824 0.14374 0.14913 0.15525 0.15661 0.16181 0.16624 0.16893 0.17213 0.17566 0.18037 0.18341 0.18462 0.19460 0.19770 0.20108 0.20540 0.20581 0.20891 0.21280 0.21699 0.21907 0.22085 0.22317 0.22998 0.23454 0.23830 0.24078 0.24508 0.24925 0.25152 0.25694 0.26383 0.26584 0.27199 0.27585 0.28032 0.28154 0.28483 0.28835 0.29023 0.29815 0.30523 0.31236 0.31466 0.31973 0.32288 0.32628 0.32726 0.33390 0.34451 0.34779 0.35066 0.35715 0.36160 0.36836 0.38384 0.38547 0.40208 0.41018 0.41359 0.42127 0.42386 0.43361 0.43940 0.44536 0.44820 0.45228 0.46424 0.47142 0.47442 0.47598 0.48001 0.48165 0.48843 0.49616 0.50090 0.51410 0.51793 0.52355 0.53103 0.53728 0.54607 0.55739 0.56366 0.57312 0.57411 0.58634 0.59736 0.60048 0.60974 0.61934 0.62441 0.63633 0.63810 0.64696 0.65823 0.66272 0.66500 0.67370 0.67505 0.68004 0.68727 0.69562 0.70058 0.70507 0.71512 0.72764 0.73256 0.74457 0.76034 0.76961 0.77487 0.81315 0.82511 0.83420 0.83858 0.84617 0.85081 0.85268 0.86018 0.86310 0.87302 0.87393 0.88136 0.88528 0.88927 0.89404 0.89902 0.90556 0.91111 0.91826 0.92623 0.93240 0.94104 0.95213 0.95682 0.95841 0.96031 0.96877 0.98074 0.98734 0.99781 1.00109 1.00649 1.01326 1.02657 1.03291 1.05250 1.05579 1.07332 1.08419 1.08502 1.10016 1.11775 1.13091 1.13709 1.14831 1.17124 1.17308 1.18944 1.20339 1.22306 1.23038 1.23462 1.24312 1.24926 1.26121 1.26801 1.27003 1.28128 1.29965 1.30805 1.31644 1.32351 1.33712 1.35960 1.37751 1.39160 1.40600 1.40938 1.41236 1.45969 1.47200 1.48520 1.49208 1.52770 1.55143 1.55144 1.55787 1.57133 1.58185 1.58705 1.60404 1.61846 1.62824 1.64218 1.64830 1.65882 1.68165 1.69191 1.70444 1.70897 1.71137 1.72257 1.73318 1.74174 1.75897 1.77090 1.77981 1.79283 1.81139 1.82910 1.84725 1.85312 1.87063 1.88369 1.90411 1.91842 1.92950 1.94308 1.95293 1.99223 2.00083 2.00267 2.02101 2.04390 2.05398 2.07921 2.11358 2.13028 2.14713 2.15610 2.16968 2.17954 2.19733 2.22725 2.23724 2.25082 2.26500 2.28157 2.29314 2.32040 2.32489 2.35939 2.37937 2.41251 2.43253 2.43774 2.44347 2.45828 2.49218 2.49622 2.50548 2.50912 2.51429 2.54198 2.54563 2.54907 2.56693 2.59419 2.59499 2.60192 2.61453 2.63192 2.65280 2.67324 2.70392 2.71894 2.72292 2.74617 2.76802 2.77919 2.78712 2.80916 2.81487 2.81921 2.82906 2.83776 2.84318 2.86375 2.87863 2.88888 2.90890 2.93265 2.95709 2.97653 2.98446 3.00640 3.03462 3.04233 3.07170 3.07404 3.08296 3.09017 3.11194 3.11693 3.12785 3.14687 3.17483 3.19753 3.23950 3.28728 3.29928 3.33815 3.37825 3.43583 3.45756 3.50595 3.55556 3.60089 3.65095 3.77981 3.78763 3.79685 3.80750 3.82191 3.83493 3.92798 3.97303 4.02505 4.11141 4.12898 4.27641 4.81447 4.99693 5.03861 5.04482 5.07467 5.09247 5.13828 5.16843 5.19707 5.28914 5.41974 5.48844 5.62378 7.31821 9.76196 9.78326 9.79589 9.83562 13.95408 14.02980 14.11754 23.45731 23.66146 23.84809 23.90076 23.90479 23.92637 23.96853 24.04475 24.09842 24.19936 25.81655 25.85789 25.88116 25.95587 26.02115 26.08722 26.14339 26.33303 26.49323 26.57422 26.76070 26.84386 49.88550 49.89994 49.92622 49.95096 163.41517 215.75477 215.77427 215.79174 215.84101 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.376849 0.566336 0.539842 0.328731 0.511794 -0.099538 -0.145056 -0.164288 -0.371773 0.829250 -0.656776 -0.050365 -0.947652 0.260588 -0.926488 -0.103021 -1.093611 -0.353906 -0.340645 0.204801 0.206292 0.241541 0.202238 0.192128 0.198748 0.199078 0.207597 0.187307 -0.00000 -0.5231 -0.4252 1.4068 1.5600 -138.0691 -138.7332 -154.4395 0.5931 -3.6542 0.8813 5.6781 5.0141 -10.6922 0.5931 -3.6542 0.8813 145.8215 -17.6165 17.1145 -13.3810 -40.3592 -5.2115 -10.4828 -6.6245 -11.4173 4.3423 -5722.9714 -1961.8119 -1658.4794 -114.3373 -113.7522 6.4564 29.7542 45.8742 -36.7363 -1406.3690 -1295.0415 -596.1993 1.9565 -6.9228 1.2119 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 APULGAR 2024-01-15T00:00:00.000 0 Electronic spectrum Tetrachlorvinphos CONF71 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2869.9453762 RMSD=2.617e-10 PG=C01 [X(C10H9Cl4O4P1)] 0 -0.5367799988 -0.9261464461 -2.6459843189 0 3.730696208 0.3899566159 1.7703436282 0 4.2056295134 -2.0174955352 -0.3422558506 0 -2.4019993623 3.4646955022 -0.5251381134 0 -2.1862866105 -0.4972357222 1.0804493413 0 -2.0341123577 0.5019672185 -0.2057635515 0 -3.7316688793 -0.8358510756 0.9962218119 0 -1.5425799926 -1.8722891475 0.6189653423 0 -1.6525799249 0.0871038385 2.3359869421 0 0.3961599447 0.4678198706 -0.4730698615 0 -0.8760288308 1.2272277731 -0.4385011285 0 0.6302867906 -0.5680623456 -1.3885022931 0 1.3765707053 0.7392867191 0.4825946114 0 2.5553819497 0.0026937519 0.5342950848 0 1.7959341423 -1.3179723161 -1.3430049728 0 2.7590776474 -1.037392137 -0.3764236413 0 -0.9289956787 2.5419445341 -0.6367080572 0 -4.7397639419 0.2057294473 1.1644292904 0 -0.4563872234 -2.5121469129 1.3517960776 0 1.1984832939 1.5184160393 1.2119568297 0 1.9635406681 -2.1144977142 -2.055421596 0 -0.0513384636 3.1181897276 -0.8922972101 0 -4.5564635497 0.7662712142 2.0825576153 0 -5.691262964 -0.3176100857 1.2284613209 0 -4.7287071941 0.8681056706 0.2982250467 0 -0.8054729573 -2.8266250983 2.3358538563 0 0.3925000935 -1.8353130015 1.4456920134 0 -0.1815741394 -3.3787111242 0.7544056072 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H9Cl4O4P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5368,-.9261,-2.646;3.7307,.39,1.7703;4.2056,-2.0175,-.3423;-2.402,3.4647,-.5251;-2.1863,-.4972,1.0804;-2.0341,.502,-.2058;-3.7317,-.8359,.9962;-1.5426,-1.8723,.619;-1.6526,.0871,2.336;.3962,.4678,-.4731;-.876,1.2272,-.4385;.6303,-.5681,-1.3885;1.3766,.7393,.4826;2.5554,.0027,.5343;1.7959,-1.318,-1.343;2.7591,-1.0374,-.3764;-.929,2.5419,-.6367;-4.7398,.2057,1.1644;-.4564,-2.5121,1.3518;1.1985,1.5184,1.212;1.9635,-2.1145,-2.0554;-.0513,3.1182,-.8923;-4.5565,.7663,2.0826;-5.6913,-.3176,1.2285;-4.7287,.8681,.2982;-.8055,-2.8266,2.3359;.3925,-1.8353,1.4457;-.1816,-3.3787,.7544; oldchk=/home/apulgar/almacen/pesticidas/G1/Tetrachlorvinphos/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 Tetrachlorvinphos CONF71 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 976 A 862 A 862 1283 976 92 92 2282.0097049993 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0395268763 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.280719 0.000000 5.384111 3.237972 0.000000 5.220778 7.234170 8.587702 0.000000 4.097700 6.022769 6.722490 4.280344 0.000000 3.199405 6.095126 6.730580 3.002516 1.635820 0.000000 4.845734 7.601892 8.135632 4.751553 1.584286 2.473100 0.000000 3.544956 5.852424 5.829832 5.525485 1.586851 2.561030 2.451252 0.000000 5.204971 5.421378 6.776499 4.489520 1.484140 2.603493 2.639967 2.607582 0.000000 2.745009 4.019714 4.550381 4.100448 3.164456 2.445167 4.571362 3.229143 3.497582 0.000000 3.102433 5.177058 6.029987 2.709678 2.645328 1.386119 3.803867 3.342085 3.098499 1.482012 0.000000 1.752578 4.528647 3.997320 5.118915 3.746175 3.105295 4.978481 3.232999 4.417300 1.402100 2.528746 0.000000 4.027727 2.705963 4.035319 4.766652 3.818425 3.487537 5.370194 3.919230 3.610562 1.395777 2.482077 2.401480 0.000000 4.531930 1.749043 2.751876 6.138688 4.799129 4.675513 6.359524 4.507330 4.578227 2.427626 3.770994 2.780091 1.390985 0.000000 2.700525 4.043917 2.701382 6.416032 4.733373 4.390302 6.021530 3.911812 5.234641 2.430064 3.799415 1.386784 2.782264 2.417680 0.000000 4.003244 2.754991 1.747651 6.850374 5.183713 5.037204 6.637361 4.493563 5.299470 2.803281 4.283265 2.403398 2.409528 1.397383 1.393072 0.000000 4.027242 5.669010 6.873105 1.741740 3.710260 2.359768 4.683048 4.630190 3.922593 2.466740 1.330628 3.559312 3.133377 4.467654 4.777348 5.145997 0.000000 5.784935 8.494102 9.339855 4.352085 2.649804 3.047251 1.459260 3.851971 3.304137 5.397019 4.305960 5.996137 6.177308 7.325124 7.164094 7.755785 4.819124 0.000000 4.301640 5.111659 4.984866 6.559797 2.669466 3.741670 3.696467 1.458175 3.025824 3.596828 4.167036 3.531226 3.832371 4.007928 3.709576 3.937113 5.451729 5.076345 0.000000 4.885769 2.827953 4.895015 4.446232 3.941676 3.673251 5.467679 4.400221 3.382404 2.141679 2.666909 3.382104 1.082001 2.144251 3.863920 3.389773 2.998556 6.081791 4.359311 0.000000 2.830644 4.902205 2.823351 7.247559 5.447044 5.123315 6.586568 4.416321 6.099823 3.410115 4.673833 2.147978 3.863955 3.396970 1.081703 2.147573 5.662329 7.790070 4.198012 4.945618 0.000000 4.434831 5.369981 6.693249 2.404263 4.639077 3.353706 5.722392 5.423338 4.708851 2.720380 2.112293 3.781440 3.096519 4.305400 4.826498 5.043156 1.080586 5.890151 6.074595 2.923904 5.726571 0.000000 6.432825 8.301573 9.508068 4.327041 2.866777 3.415922 2.104093 4.264692 2.992998 5.581110 4.484843 6.382091 6.145039 7.318368 7.512091 7.925713 4.868875 1.091222 5.300251 5.868823 8.242097 5.888755 0.000000 6.476908 9.464016 10.163919 5.310386 3.512696 4.012911 2.040225 4.472145 4.207299 6.369366 5.324638 6.846402 7.185236 8.282005 7.979429 8.631454 5.859616 1.087812 5.677599 7.130208 8.521075 6.936216 1.786631 0.000000 5.427703 8.599841 9.410594 3.582426 2.989972 2.765665 2.093980 4.214741 3.771604 5.198018 3.938891 5.798831 6.109419 7.339116 7.074144 7.755836 4.256013 1.090493 5.548769 6.032362 7.695567 5.325223 1.795517 1.788232 0.000000 5.338794 5.589547 5.739173 7.093299 2.984752 4.364505 3.784233 2.098044 3.034371 4.493033 4.912815 4.586212 4.572922 4.748263 4.751563 4.823259 6.137827 5.103534 1.090471 4.915116 5.240025 6.806651 5.200288 5.602894 5.761487 0.000000 4.293246 4.025019 4.215436 6.307415 2.928138 3.752150 4.267285 2.104609 2.944599 2.997679 3.812939 3.113699 2.919677 2.981102 3.164506 3.091516 5.024254 5.530379 1.089739 3.457129 3.847585 5.495487 5.627262 6.273977 5.903551 1.791711 0.000000 4.207600 5.526377 4.722619 7.307512 3.525348 4.406074 4.373532 2.034696 4.083764 4.078759 4.808323 3.626420 4.411304 4.355832 3.543489 3.925300 6.127642 5.813211 1.087810 5.108402 3.754315 6.703604 6.171266 6.320739 6.238587 1.787464 1.785922 0.000000 C10H9Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1031,-.3907,2.8682;-3.4772,1.1684,-2.0509;-4.683,-.5594,.4078;3.2078,2.8207,.1656;1.9159,-1.1616,-.7249;2.0178,.0701,.3467;3.2968,-1.8894,-.4537;.8926,-2.1902,-.0823;1.609,-.7074,-2.1041;-.3276,.7583,.4127;1.1091,1.1167,.3501;-.8751,.0243,1.4745;-1.1607,1.0988,-.6541;-2.4988,.7195,-.6724;-2.2046,-.37,1.4658;-3.0183,-.0278,.3881;1.5298,2.3786,.316;4.5651,-1.2185,-.7194;-.309,-2.6357,-.7779;-.7458,1.6424,-1.4926;-2.614,-.9361,2.2916;.8464,3.2122,.3915;4.577,-.8178,-1.7343;5.3287,-1.9855,-.6103;4.7183,-.424,.0118;-.0355,-3.2183,-1.6582;-.9258,-1.7829,-1.0606;-.8377,-3.2606,-.0614; 0.3576030 0.1563522 0.1493257 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= 862 RedAO= T EigKep= 1.30D-06 NBF= 862 NBsUse= 858 1.00D-06 EigRej= 9.60D-07 NBFU= 858 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= 960 960 960 960 960 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2869.94811909304 -2870.05416248177 -0.106043388725 -2870.05351377460 0.000648707168 -2870.05619005768 -0.002676283080 -2870.05626678325 -0.000076725573 -2870.05627545370 -0.000008670450 -2870.05627730354 -0.000001849839 -2870.05627736071 -0.000000057163 -2870.05627737498 -0.000000014275 -2870.05627737682 -0.000000001843 -2870.05627737678 0.000000000039 -2870.05627737676 0.000000000025 -2870.05627738 12 2.862018401714e+03 -1.135873214287e+04 3.344686664705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244795577 LenY= 4243842025 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. PT22597.500S 2024-01-15T18:25:27.000 -101.57333 -101.57124 -101.56822 -101.56579 -77.19706 -19.18333 -19.16974 -19.16776 -19.10415 -10.26861 -10.26774 -10.26298 -10.26296 -10.23720 -10.22668 -10.22665 -10.22438 -10.21213 -10.21181 -9.48797 -9.48587 -9.48313 -9.47997 -7.25200 -7.24992 -7.24708 -7.24386 -7.24324 -7.24260 -7.24110 -7.24054 -7.23835 -7.23783 -7.23543 -7.23473 -6.67276 -4.83603 -4.83512 -4.83350 -1.11855 -1.06667 -1.04889 -0.98279 -0.93797 -0.89906 -0.88269 -0.87441 -0.84216 -0.79956 -0.75838 -0.74232 -0.72951 -0.70130 -0.65560 -0.63418 -0.62486 -0.56602 -0.55041 -0.53295 -0.52761 -0.50928 -0.50156 -0.49437 -0.47769 -0.47323 -0.46786 -0.46104 -0.45760 -0.45259 -0.43878 -0.43587 -0.42610 -0.41911 -0.40214 -0.39056 -0.38203 -0.37341 -0.36727 -0.36554 -0.36189 -0.34857 -0.34541 -0.33393 -0.33161 -0.32955 -0.32575 -0.32368 -0.32136 -0.31654 -0.28509 -0.26672 -0.25430 -0.06275 -0.04997 -0.02983 -0.01247 -0.00349 -0.00126 0.00660 0.01296 0.01760 0.02070 0.02211 0.02589 0.03430 0.03892 0.04317 0.04754 0.05125 0.05835 0.06092 0.06615 0.07022 0.07130 0.07741 0.07905 0.08385 0.08933 0.09064 0.09227 0.09782 0.09982 0.10324 0.10432 0.10658 0.10967 0.11121 0.11256 0.11794 0.12213 0.12527 0.12802 0.13081 0.13287 0.13462 0.14036 0.14611 0.14721 0.15167 0.15856 0.15917 0.16328 0.16761 0.17325 0.17420 0.17584 0.17766 0.18774 0.19088 0.19514 0.19625 0.19768 0.20046 0.20274 0.20686 0.20905 0.21259 0.21623 0.22201 0.22537 0.22816 0.23009 0.23289 0.23691 0.23781 0.24144 0.24379 0.25076 0.25831 0.26003 0.26108 0.26279 0.26598 0.26957 0.27473 0.27863 0.28067 0.28668 0.28820 0.29150 0.29513 0.30015 0.30397 0.30872 0.30985 0.31541 0.31658 0.31912 0.32449 0.32884 0.33058 0.33457 0.33787 0.34122 0.34369 0.34589 0.35310 0.35717 0.36105 0.36770 0.37145 0.37578 0.37899 0.38318 0.38671 0.39007 0.39416 0.39629 0.40051 0.40792 0.40938 0.41356 0.41458 0.42300 0.42769 0.42838 0.43244 0.44193 0.44536 0.44875 0.45352 0.45627 0.46084 0.46251 0.46698 0.47267 0.48293 0.49082 0.49332 0.49518 0.49925 0.50422 0.50876 0.51435 0.52029 0.52114 0.53203 0.53428 0.53869 0.54207 0.55033 0.55279 0.55622 0.55889 0.56743 0.56970 0.57689 0.57933 0.58444 0.58932 0.59075 0.59726 0.59966 0.60436 0.60746 0.61119 0.62031 0.62386 0.62835 0.63320 0.63469 0.64543 0.65079 0.65154 0.65739 0.66275 0.66825 0.67934 0.68052 0.68624 0.69509 0.69728 0.71112 0.71623 0.72416 0.73186 0.73703 0.74113 0.74711 0.75605 0.75883 0.76459 0.77671 0.78274 0.79181 0.80100 0.80710 0.81093 0.81569 0.82698 0.82910 0.83377 0.83764 0.84654 0.85405 0.85898 0.86792 0.86953 0.87643 0.88879 0.89112 0.90379 0.90460 0.91233 0.92859 0.93910 0.94698 0.95562 0.95918 0.96615 0.97464 0.98092 0.98628 0.98951 0.99501 1.00608 1.00946 1.01214 1.01975 1.02437 1.03175 1.03619 1.04074 1.04551 1.05334 1.07033 1.07104 1.07836 1.08144 1.09466 1.09815 1.10600 1.10696 1.11008 1.11563 1.11891 1.12108 1.13065 1.13598 1.14020 1.14413 1.14673 1.15374 1.15642 1.15664 1.16197 1.16571 1.17475 1.17797 1.18598 1.18747 1.19254 1.19542 1.20116 1.20708 1.21273 1.21661 1.22143 1.22515 1.23006 1.23917 1.24387 1.25378 1.25639 1.26211 1.26525 1.27201 1.27446 1.28216 1.28676 1.28853 1.29376 1.29918 1.30657 1.30900 1.31796 1.32060 1.32460 1.32516 1.33217 1.33825 1.34627 1.35098 1.35844 1.36283 1.36490 1.37543 1.38309 1.39052 1.39663 1.39709 1.40164 1.41186 1.42212 1.42490 1.43593 1.43947 1.44591 1.45149 1.45846 1.46363 1.48292 1.48426 1.49827 1.50204 1.50975 1.51797 1.53245 1.53794 1.54823 1.56046 1.57930 1.58905 1.59879 1.60790 1.62589 1.63628 1.65144 1.65640 1.66810 1.67637 1.68625 1.69199 1.69912 1.72621 1.73335 1.74528 1.75345 1.78087 1.78814 1.80492 1.81004 1.82396 1.83131 1.84477 1.85158 1.86243 1.88101 1.89176 1.90108 1.91249 1.91715 1.92574 1.93156 1.94453 1.94957 1.96635 1.96940 1.97372 1.98427 1.99639 2.00373 2.01345 2.02475 2.03677 2.04091 2.04877 2.05722 2.06267 2.07188 2.08160 2.08221 2.09316 2.09731 2.10051 2.10679 2.11027 2.11392 2.12870 2.13892 2.14026 2.14387 2.14928 2.16176 2.16877 2.17531 2.18009 2.18485 2.19014 2.20874 2.21523 2.22723 2.23910 2.24294 2.24450 2.24671 2.26099 2.27059 2.27807 2.27837 2.28543 2.30447 2.30485 2.31755 2.32486 2.33921 2.34850 2.35960 2.37086 2.39565 2.40114 2.41608 2.42680 2.43182 2.44480 2.45711 2.47557 2.48970 2.50402 2.51362 2.52113 2.54233 2.55978 2.59288 2.62240 2.63764 2.65728 2.66708 2.66899 2.68254 2.68783 2.70694 2.71920 2.74379 2.75711 2.77503 2.78205 2.79922 2.80775 2.81898 2.82197 2.83873 2.85799 2.86236 2.86685 2.88330 2.90040 2.91826 2.92429 2.92943 2.93836 2.94358 2.96397 2.97609 2.98032 2.99604 3.00459 3.00726 3.02175 3.02700 3.03733 3.05319 3.06987 3.07633 3.09005 3.09955 3.11071 3.11719 3.13573 3.14905 3.15718 3.16703 3.19074 3.19216 3.21360 3.22043 3.23450 3.24538 3.25290 3.27367 3.27778 3.30420 3.30649 3.31339 3.33338 3.34072 3.34938 3.35701 3.36845 3.37950 3.39163 3.40492 3.42249 3.43353 3.44832 3.45758 3.46344 3.48540 3.51107 3.51487 3.52759 3.53948 3.55256 3.55538 3.57376 3.58100 3.59552 3.60105 3.60333 3.61112 3.63332 3.64309 3.65590 3.65904 3.66173 3.66916 3.67877 3.68758 3.69576 3.70173 3.71088 3.73454 3.74082 3.76410 3.77685 3.78206 3.80176 3.80937 3.82236 3.83889 3.84935 3.86885 3.89605 3.92255 3.94335 3.96094 4.00314 4.03451 4.04967 4.07819 4.12087 4.15480 4.17164 4.18499 4.21256 4.22900 4.23584 4.24108 4.24792 4.26561 4.27145 4.29393 4.30200 4.31982 4.33397 4.33542 4.33810 4.35949 4.36735 4.38475 4.40695 4.43643 4.44366 4.44939 4.45695 4.46613 4.47202 4.47834 4.49287 4.50293 4.51336 4.52205 4.54333 4.56940 4.59090 4.65935 4.68076 4.72348 4.73368 4.75978 4.79096 4.87795 4.91973 4.95818 5.01671 5.04313 5.05323 5.05814 5.07367 5.08832 5.10101 5.11286 5.12336 5.13112 5.14098 5.16081 5.16403 5.16659 5.16975 5.18888 5.20565 5.20630 5.21974 5.22802 5.24453 5.24929 5.25618 5.26734 5.27403 5.28822 5.29250 5.30743 5.32127 5.32265 5.33641 5.34174 5.35903 5.37567 5.38892 5.40808 5.43199 5.44101 5.47538 5.49280 5.51516 5.52589 5.54958 5.57670 5.59276 5.60964 5.63576 5.66815 5.71716 5.73031 5.74818 5.76730 5.77770 5.81633 5.82072 5.82524 5.83881 5.84364 5.85723 5.87825 5.88081 5.90882 5.96020 5.96949 6.00368 6.01064 6.11815 6.20602 6.27333 6.36232 6.38150 6.44409 6.47623 6.55880 6.69797 7.10712 7.12803 7.13129 7.15068 7.16543 7.20498 7.24538 7.25535 7.27128 7.27701 7.28307 7.28490 7.28977 7.33509 7.34100 7.35744 7.38005 7.39993 7.42914 7.43474 7.46408 7.48382 7.56824 7.59743 7.60837 7.62500 7.67166 7.81252 7.83384 7.84728 7.87090 7.89487 7.90942 7.92471 7.93578 7.95390 7.95602 7.96663 8.03116 8.10830 8.12510 8.14988 8.22501 8.24741 8.30895 8.37896 8.38976 8.42686 8.49030 8.67350 9.34221 9.99311 10.03477 10.11136 10.14679 14.15619 14.24348 14.27138 14.37144 14.37925 14.38995 14.40480 14.41629 14.42777 14.43368 14.45713 14.48064 14.51492 14.52542 14.53610 14.57714 14.66604 14.80599 14.84708 14.87026 14.91380 15.03001 15.15494 23.86576 24.23420 24.25992 24.27552 24.86486 24.94580 25.28761 25.37622 25.70390 25.75137 25.95245 25.99030 26.19603 26.32169 26.51759 26.83614 27.01800 27.28208 27.86889 27.96361 28.49412 28.64635 50.12800 50.15472 50.16809 50.23761 164.62341 216.00711 216.04822 216.12916 216.17066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H -0.774325 -0.342655 -0.341081 -0.347180 0.950977 -0.613616 -0.483006 -0.378686 -0.580206 0.768036 1.216047 0.729710 -0.865290 0.376727 -0.818299 0.675774 -0.476124 -0.141290 -0.240052 0.174545 0.175139 0.184257 0.188390 0.168710 0.188863 0.181469 0.255249 0.167921 -0.00000 -0.4278 -0.5823 1.6137 1.7681 -137.6633 -137.6718 -153.7509 -0.1719 -3.1808 0.6325 5.3654 5.3568 -10.7222 -0.1719 -3.1808 0.6325 144.4127 -19.9611 16.4832 -11.3681 -41.3309 -3.7426 -9.8994 -6.4082 -10.4968 3.6211 -5723.2390 -1951.0107 -1654.0390 -123.3801 -108.2873 -2.5219 27.7852 43.6664 -35.3009 -1397.0078 -1292.5566 -595.1088 2.5693 -6.7648 1.3025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 APULGAR 2024-01-15T00:00:00.000 0 Single Point TetrachlorvinphosCONF71 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2870.0562774 RMSD=7.487e-09 Dipole=0.0453528,-0.3763728,-0.583248 Quadrupole=3.5746757,3.6217762,-7.1964518,-0.4775859,-3.3349994,-1.8162195 PG=C01 [X(C10H9Cl4O4P1)] 0 -0.5367799988 -0.9261464461 -2.6459843189 0 3.730696208 0.3899566159 1.7703436282 0 4.2056295134 -2.0174955352 -0.3422558506 0 -2.4019993623 3.4646955022 -0.5251381134 0 -2.1862866105 -0.4972357222 1.0804493413 0 -2.0341123577 0.5019672185 -0.2057635515 0 -3.7316688793 -0.8358510756 0.9962218119 0 -1.5425799926 -1.8722891475 0.6189653423 0 -1.6525799249 0.0871038385 2.3359869421 0 0.3961599447 0.4678198706 -0.4730698615 0 -0.8760288308 1.2272277731 -0.4385011285 0 0.6302867906 -0.5680623456 -1.3885022931 0 1.3765707053 0.7392867191 0.4825946114 0 2.5553819497 0.0026937519 0.5342950848 0 1.7959341423 -1.3179723161 -1.3430049728 0 2.7590776474 -1.037392137 -0.3764236413 0 -0.9289956787 2.5419445341 -0.6367080572 0 -4.7397639419 0.2057294473 1.1644292904 0 -0.4563872234 -2.5121469129 1.3517960776 0 1.1984832939 1.5184160393 1.2119568297 0 1.9635406681 -2.1144977142 -2.055421596 0 -0.0513384636 3.1181897276 -0.8922972101 0 -4.5564635497 0.7662712142 2.0825576153 0 -5.691262964 -0.3176100857 1.2284613209 0 -4.7287071941 0.8681056706 0.2982250467 0 -0.8054729573 -2.8266250983 2.3358538563 0 0.3925000935 -1.8353130015 1.4456920134 0 -0.1815741394 -3.3787111242 0.7544056072