Gaussian 16 GINC-DEPAZ09 APULGAR Optimization Methamidophos CONF4 octanol EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 37 37 218 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(C2H8NO2PS)] C1[X(C2H8NO2PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 133.06566099999998 0 1 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.5371,.0961,.7521;.3683,.4907,.0234;.8279,-.9817,-.4238;.4233,1.525,-1.0396;1.3094,.8479,1.3307;-2.4014,-.3588,-.783;2.0724,-1.1532,-1.1093;1.3165,1.8088,1.6443;1.3545,.1901,2.097;-2.0443,-1.3103,-1.1697;-2.2946,.4165,-1.5379;-3.4559,-.4564,-.5313;2.1479,-2.2084,-1.3625;2.916,-.8814,-.4731;2.1097,-.5669,-2.0279; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6245930/Gau-88390.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6245930/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Methamidophos/gaussian/octanol/CON #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 Methamidophos CONF4 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 5 5 6 6 6 7 7 7 2 6 3 4 5 7 8 9 10 11 12 13 14 15 2.0778 1.8195 1.6059 1.4842 1.6499 1.4312 1.0108 1.011 1.0874 1.0874 1.0885 1.0878 1.0909 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 8 1 1 1 10 10 11 3 3 3 13 13 14 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 5 4 5 5 7 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 100.7896 100.7183 114.6744 106.6349 115.399 104.83 113.2942 119.4781 117.1103 119.0245 112.5219 111.2741 111.1516 106.7139 110.1659 108.777 108.6356 106.7388 111.2961 111.6428 108.891 108.8544 109.3251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 7 7 7 3 4 5 10 11 12 7 7 7 8 9 8 9 8 9 13 14 15 -67.9057 56.6605 -177.0791 69.0269 -54.1565 -172.4458 174.3251 50.2548 -75.0952 -86.4838 54.4287 167.2619 -51.8256 40.6013 -178.4862 -176.7321 64.5754 -57.8901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 225 A 218 A 344 225 516.2029673942 15 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= 218 RedAO= T EigKep= 2.12D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Berny optimization. local minimum Step number 12 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00246 0.00304 0.01133 0.02293 0.02938 0.09697 0.09924 0.10253 0.10346 0.10707 0.11967 0.12969 0.13724 0.15818 0.15896 0.15962 0.16017 0.16170 0.16265 0.16567 0.19836 0.20228 0.22318 0.24721 0.25039 0.26986 0.34732 0.34814 0.35015 0.35091 0.35127 0.36167 0.38320 0.43502 0.45831 0.46323 0.49547 0.80332 -4.25583569e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.98640 3.48363 3.04982 2.82674 3.13728 2.75051 1.91635 1.91715 2.05902 2.05890 2.06114 2.05717 2.06415 2.06224 1.74169 1.76999 2.00316 1.88251 2.00510 1.82319 1.96134 2.09178 2.02599 2.05425 1.96878 1.92792 1.92748 1.84912 1.93342 1.91174 1.91228 1.84532 1.92871 1.92260 1.91880 1.92146 1.92552 -1.20701 0.96535 -3.11697 1.09898 -1.04592 -3.11527 2.95614 0.78509 -1.37166 -1.44638 0.96395 2.96363 -0.90922 0.77888 -3.09397 3.07534 0.99979 -1.13234 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00006 -0.00005 -0.00010 -0.00009 -0.00013 0.00016 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00015 0.00005 -0.00024 0.00010 0.00013 -0.00008 0.00006 -0.00012 0.00019 0.00011 0.00002 0.00002 -0.00001 0.00005 0.00000 -0.00003 -0.00003 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00072 -0.00066 -0.00068 0.00027 0.00026 0.00027 -0.00001 0.00019 0.00009 0.00062 0.00104 0.00056 0.00098 0.00042 0.00085 0.00091 0.00091 0.00087 0.00000 -0.00000 0.00005 0.00004 0.00008 -0.00007 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00009 0.00001 0.00004 0.00000 -0.00005 -0.00001 0.00001 0.00007 -0.00010 -0.00010 -0.00006 0.00003 0.00002 0.00000 -0.00003 -0.00002 -0.00000 0.00003 -0.00008 0.00001 0.00002 0.00002 -0.00001 -0.00025 -0.00029 -0.00025 -0.00029 -0.00029 -0.00030 0.00006 0.00004 0.00007 0.00017 -0.00021 0.00016 -0.00021 0.00022 -0.00015 0.00002 0.00002 0.00007 0.00006 -0.00005 -0.00005 -0.00005 -0.00005 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00006 0.00006 -0.00021 0.00010 0.00008 -0.00009 0.00006 -0.00005 0.00009 0.00000 -0.00004 0.00005 0.00000 0.00005 -0.00002 -0.00005 -0.00003 0.00000 -0.00008 0.00000 0.00004 0.00001 0.00003 -0.00097 -0.00095 -0.00093 -0.00003 -0.00004 -0.00003 0.00005 0.00022 0.00016 0.00078 0.00084 0.00072 0.00077 0.00064 0.00070 0.00093 0.00093 0.00094 3.98646 3.48358 3.04976 2.82669 3.13723 2.75060 1.91635 1.91715 2.05902 2.05890 2.06114 2.05717 2.06413 2.06223 1.74164 1.77004 2.00295 1.88262 2.00518 1.82310 1.96140 2.09173 2.02609 2.05426 1.96873 1.92797 1.92749 1.84918 1.93340 1.91169 1.91224 1.84532 1.92863 1.92260 1.91884 1.92147 1.92555 -1.20798 0.96440 -3.11791 1.09895 -1.04596 -3.11530 2.95619 0.78531 -1.37151 -1.44559 0.96479 2.96435 -0.90845 0.77953 -3.09327 3.07627 1.00072 -1.13140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000005 0.001691 0.000733 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.118160e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 5 5 6 6 6 7 7 7 2 6 3 4 5 7 8 9 10 11 12 13 14 15 2.1095 1.8435 1.6139 1.4958 1.6602 1.4555 1.0141 1.0145 1.0896 1.0895 1.0907 1.0886 1.0923 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 8 1 1 1 10 10 11 3 3 3 13 13 14 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 5 4 5 5 7 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 99.7918 101.4128 114.7725 107.8601 114.8837 104.4609 112.3763 119.8503 116.0808 117.7001 112.8027 110.4616 110.4366 105.947 110.7768 109.5346 109.5654 105.7291 110.5068 110.1568 109.939 110.0914 110.3243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 2 2 2 1 4 5 1 1 3 3 4 4 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 7 7 3 4 5 10 11 12 7 7 7 8 9 8 9 8 9 13 14 -69.1566 55.3103 -178.5895 62.9667 -59.9269 -178.4919 169.3741 44.9823 -78.5906 -82.8713 55.2305 169.8034 -52.0947 44.6267 -177.2714 176.2042 57.2839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0107291013 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 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.5371,.0961,.7521;.3683,.4907,.0234;.8279,-.9817,-.4238;.4233,1.525,-1.0396;1.3094,.848,1.3307;-2.4014,-.3588,-.783;2.0725,-1.1532,-1.1093;1.3165,1.8088,1.6443;1.3545,.1901,2.097;-2.0443,-1.3103,-1.1697;-2.2946,.4165,-1.5379;-3.4559,-.4564,-.5313;2.1479,-2.2084,-1.3625;2.916,-.8814,-.4731;2.1097,-.5669,-2.0279; 0.000000 2.077830 0.000000 2.852638 1.605922 0.000000 3.015791 1.484187 2.612748 0.000000 3.000385 1.649890 2.580205 2.619480 0.000000 1.819455 3.007198 3.308375 3.404900 4.437726 0.000000 4.249054 2.624745 1.431183 3.146008 3.246588 4.555536 0.000000 3.445604 2.294288 3.507495 2.842801 1.010783 4.940914 4.114276 0.000000 3.190439 2.315767 2.829300 3.533756 1.010975 4.764701 3.549730 1.681245 0.000000 2.434830 3.238460 2.985613 3.760936 4.707089 1.087355 4.120202 5.379764 4.947156 0.000000 2.433258 3.087805 3.598116 2.977248 4.626401 1.087422 4.660373 5.010472 5.155589 1.783278 0.000000 2.373680 3.978627 4.317219 4.385464 5.279788 1.088489 5.601982 5.713155 5.519621 1.768926 1.767416 0.000000 4.833344 3.517440 2.031827 4.125149 4.159022 4.944964 1.087786 5.086255 4.283768 4.291637 5.163019 5.929790 0.000000 4.720866 2.935923 2.091070 3.510767 2.970777 5.351980 1.090948 3.778778 3.192490 5.027286 5.474393 6.386304 1.772538 0.000000 4.633290 2.891138 2.094848 2.863017 3.731264 4.684383 1.090401 4.445015 4.261284 4.306418 4.539328 5.764381 1.771688 1.779457 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6201,.4032,-.4987;-.3268,.373,.2266;-.93,-.872,-.5889;-.4363,.2797,1.7038;-1.0854,1.6967,-.4016;2.27,-1.1434,.2057;-2.2539,-1.3305,-.2965;-.9935,2.5651,.1075;-1.0847,1.8331,-1.4033;1.8093,-2.0123,-.258;2.1277,-1.1739,1.2834;3.3378,-1.1588,-.0047;-2.4268,-2.206,-.9185;-2.9988,-.5716,-.5399;-2.3585,-1.616,.7507; 2.5883020 1.4196852 1.2320168 -88.85458 -77.17799 -19.15925 -19.09542 -14.32530 -10.22046 -10.19496 -7.94236 -6.66181 -5.90591 -5.90241 -5.89634 -4.82420 -4.82312 -4.82227 -1.07621 -0.99089 -0.89689 -0.79512 -0.71929 -0.65842 -0.58338 -0.52994 -0.51180 -0.48529 -0.46544 -0.44582 -0.42827 -0.42102 -0.40814 -0.36300 -0.35283 -0.33084 -0.31295 -0.30696 -0.29962 -0.25545 -0.00670 -0.00255 0.01832 0.02955 0.03631 0.04071 0.05050 0.05695 0.06365 0.06729 0.07132 0.07315 0.09045 0.09173 0.09561 0.10540 0.11532 0.11705 0.12040 0.12739 0.14239 0.14515 0.15865 0.16364 0.17268 0.18754 0.19205 0.19997 0.20823 0.21907 0.22123 0.23873 0.25467 0.26569 0.26905 0.27876 0.28341 0.29291 0.30382 0.30956 0.31545 0.32512 0.33093 0.34471 0.35133 0.36852 0.37661 0.40554 0.43447 0.45477 0.46666 0.49776 0.50888 0.53613 0.55367 0.57769 0.62245 0.62600 0.63367 0.63817 0.68175 0.68685 0.69652 0.71291 0.73596 0.74728 0.77378 0.78980 0.80971 0.81687 0.86178 0.87659 0.88744 0.91517 0.95616 0.96832 1.01658 1.03033 1.03520 1.04346 1.10972 1.11780 1.13523 1.14478 1.15142 1.17129 1.21155 1.21620 1.26662 1.28005 1.33957 1.45271 1.46069 1.47236 1.54709 1.55395 1.56666 1.56850 1.59041 1.61257 1.62123 1.62397 1.62709 1.66520 1.68753 1.70240 1.72474 1.74756 1.78909 1.83804 1.86320 1.87285 1.90007 1.92387 1.96979 2.01436 2.03416 2.06579 2.12523 2.17553 2.21304 2.21835 2.39995 2.42434 2.43717 2.45937 2.47847 2.48586 2.49038 2.50048 2.52638 2.53393 2.54814 2.60323 2.62809 2.68045 2.76695 2.78167 2.84176 2.84878 2.85196 2.86971 2.93412 2.96499 2.98287 3.04716 3.08778 3.11095 3.12536 3.19966 3.33037 3.56983 3.74240 3.74808 3.78656 3.81065 3.88613 4.01404 4.29380 4.70900 4.98770 5.02445 5.06695 5.09207 5.22786 5.48571 7.21451 7.89213 13.93973 13.99075 14.07732 17.32496 17.41653 17.44548 23.91121 23.92153 35.54353 49.87395 49.90499 163.31900 189.06640 1-A. -0.8660 0.0387 -3.6918 3.7922 -49.2409 -47.5111 -65.8234 -2.6780 4.4934 -3.5165 4.9509 6.6807 -11.6316 -2.6780 4.4934 -3.5165 -3.5742 15.6664 -18.7779 -12.9767 -20.0537 -2.2736 -2.4717 1.5375 -3.7187 1.4448 -757.8230 -328.4647 -270.3543 0.4970 8.2456 -16.0032 2.3138 20.6659 -15.5360 -189.1724 -180.0191 -96.3439 0.0522 6.5786 -4.2410 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.574,.0954,.7721;.3754,.4761,.0615;.8529,-1.0041,-.3696;.4581,1.5045,-1.0216;1.3283,.8552,1.3671;-2.4078,-.3345,-.8148;2.078,-1.1754,-1.1366;1.2876,1.8175,1.6843;1.366,.1902,2.1323;-1.9653,-1.2317,-1.2467;-2.3497,.4997,-1.5132;-3.4511,-.5276,-.5624;2.2141,-2.2506,-1.239;2.927,-.7415,-.6036;1.9731,-.7154,-2.1206; 0.000000 2.109510 0.000000 2.898627 1.613893 0.000000 3.054833 1.495846 2.621801 0.000000 3.058497 1.660176 2.588244 2.623837 0.000000 1.843459 3.028381 3.358307 3.411397 4.487100 0.000000 4.312194 2.657358 1.455508 3.133583 3.309635 4.575224 0.000000 3.462092 2.294533 3.516948 2.847398 1.014089 4.952982 4.188050 0.000000 3.240783 2.313281 2.819471 3.535365 1.014514 4.816873 3.613537 1.689693 0.000000 2.447421 3.179134 2.960280 3.661991 4.694109 1.089585 4.045210 5.335677 4.953510 0.000000 2.447042 3.147494 3.718285 3.022403 4.685105 1.089523 4.748934 5.019008 5.214637 1.793452 0.000000 2.385968 4.004906 4.334592 4.429696 5.336479 1.090707 5.596486 5.744781 5.566126 1.780897 1.781185 0.000000 4.888562 3.536506 2.040256 4.151126 4.149973 5.021269 1.088608 5.094490 4.247676 4.301859 5.335525 5.960000 0.000000 4.780327 2.904362 2.103694 3.363788 2.998122 5.354412 1.092300 3.804050 3.284789 4.958672 5.496507 6.381834 1.785830 0.000000 4.648314 2.955286 2.098595 2.903642 3.878972 4.587146 1.091289 4.622000 4.390461 4.067095 4.531201 5.646712 1.786664 1.792229 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6575,.4082,-.495;-.3281,.3804,.2169;-.9579,-.833,-.6408;-.4602,.2377,1.7001;-1.0943,1.7362,-.3583;2.2696,-1.1762,.2214;-2.2724,-1.3561,-.2987;-.9477,2.5892,.1702;-1.0917,1.8896,-1.3611;1.7166,-2.0196,-.1911;2.1921,-1.1575,1.308;3.3184,-1.2509,-.0687;-2.4969,-2.1071,-1.0542;-3.0206,-.561,-.33;-2.2484,-1.8154,.6909; 2.5430401 1.3951661 1.2044311 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= 224 224 224 224 224 MxSgAt= 15 MxSgA2= 15. 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= 218 RedAO= T EigKep= 2.33D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 224 224 224 224 224 MxSgAt= 15 MxSgA2= 15. 1 -3.40696022e-01 1.52318800e-02 -1.45247164e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 15 8 8 7 6 6 1 1 1 1 1 1 1 1 -0.007236024 0.000511505 0.009681175 -0.002465676 -0.003638520 0.006999699 -0.004036133 -0.002279081 0.001577789 0.002997561 0.008427142 -0.008914408 0.004945120 0.002061466 0.001423609 -0.003883770 -0.002093943 -0.006456938 0.011700045 -0.004348716 -0.006799822 -0.000207760 0.002653974 -0.000222899 -0.000121017 -0.002741408 0.001050285 0.001551236 -0.001532265 -0.000193194 0.000683794 0.001790781 -0.000899961 -0.001634919 0.000087515 0.001437117 -0.000904036 -0.001479581 0.000273645 0.000275872 0.000993949 0.001976200 -0.001664292 0.001587183 -0.000932298 0.011700045 0.004044296 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1026.01139835805 -1026.01139899781 -0.000000639766 -1026.01139900124 -0.000000003433 -1026.01139900652 -0.000000005273 -1026.01139900674 -0.000000000220 -1026.01139900677 -0.000000000034 -1026.01139900678 -0.000000000007 -1026.01139901 7 1.023768596886e+03 -3.453997266914e+03 8.926926644726e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246623518 LenY= 4246572452 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) PT7460.600S 2024-05-16T19:19:47.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.089250 0.555824 -0.275478 -0.480091 -0.741007 -0.629114 -0.339144 0.329402 0.322832 0.213197 0.215411 0.203610 0.175004 0.177320 0.182983 -0.00000 -88.85765 -77.18073 -19.15844 -19.09571 -14.32687 -10.22315 -10.19785 -7.94448 -6.66357 -5.90808 -5.90471 -5.89843 -4.82602 -4.82494 -4.82409 -1.06804 -0.98566 -0.89471 -0.78980 -0.71721 -0.65705 -0.58113 -0.52740 -0.50727 -0.48209 -0.46221 -0.44417 -0.42840 -0.42067 -0.40597 -0.36367 -0.35248 -0.32970 -0.31170 -0.30564 -0.29991 -0.25633 -0.01091 -0.00441 0.01521 0.02679 0.03519 0.03812 0.04977 0.05605 0.06333 0.06703 0.06868 0.07041 0.08940 0.09186 0.09424 0.10305 0.11394 0.11636 0.11937 0.12572 0.14240 0.14470 0.15520 0.16239 0.17223 0.18441 0.18701 0.19685 0.20417 0.21731 0.21913 0.23313 0.25632 0.26545 0.26945 0.27913 0.28221 0.29397 0.30212 0.30942 0.31831 0.32376 0.32960 0.34174 0.35061 0.36511 0.37354 0.40341 0.43314 0.45043 0.46665 0.49653 0.50701 0.52911 0.54405 0.57662 0.62045 0.62678 0.63314 0.64413 0.67799 0.68536 0.69157 0.70883 0.72936 0.74646 0.77320 0.78454 0.80206 0.81413 0.85327 0.87709 0.88350 0.90809 0.94982 0.97139 1.01218 1.01601 1.03526 1.03666 1.09863 1.11518 1.13069 1.13974 1.15103 1.16620 1.20723 1.21975 1.27638 1.28232 1.34240 1.44730 1.45047 1.46646 1.53953 1.54996 1.55766 1.56889 1.58251 1.60611 1.61187 1.61887 1.62810 1.66123 1.68972 1.70245 1.72369 1.74824 1.78508 1.83310 1.85273 1.86982 1.89863 1.91685 1.96393 1.99211 2.01143 2.05273 2.12326 2.16705 2.20314 2.21290 2.40186 2.42379 2.43786 2.45581 2.47973 2.48688 2.49555 2.49954 2.52538 2.53913 2.54350 2.59384 2.62651 2.67158 2.76129 2.77299 2.83423 2.84912 2.85696 2.87043 2.92982 2.94727 2.96930 3.02647 3.06689 3.09005 3.10689 3.17025 3.31776 3.55522 3.73600 3.73801 3.78237 3.80688 3.88997 3.99021 4.27798 4.69906 4.99437 5.02197 5.06741 5.09071 5.21687 5.44554 7.19881 7.87368 13.93395 13.98516 14.05204 17.32081 17.41220 17.43872 23.90077 23.91033 35.53487 49.87188 49.90308 163.29890 189.04663 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.097400 0.556172 -0.285473 -0.497816 -0.735282 -0.632165 -0.334822 0.328164 0.321808 0.215061 0.216891 0.204336 0.177649 0.181898 0.186179 -0.00000 -2.89992481e-01 -5.30051833e-04 -1.42053277e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7371 -0.0013 -3.6106 3.6851 -49.3840 -46.9884 -66.1791 -2.3337 4.5866 -3.2362 4.7998 7.1954 -11.9952 -2.3337 4.5866 -3.2362 -4.4756 15.7526 -18.5280 -12.7628 -21.5641 -2.8137 -2.0273 1.8934 -3.3064 1.1102 -770.1032 -336.8668 -271.5243 0.8995 8.0629 -13.7264 2.2025 22.0193 -13.6283 -193.0183 -182.6118 -96.8047 1.2831 6.6539 -3.5076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1026.011399 3.861E-9 1.005E-5 4.2039215,-5.0853687,0.8814472,-1.3644629,3.7152495,6.5612979 C01 [X(C2H8N1O2P1S1)] 0.3150563 -1.103505 0.8860167 -0.000007362 -0.000005611 -0.000005760 -0.000007854 -0.000000314 -0.000012751 0.000006391 0.000008089 0.000007503 -0.000014606 -0.000008241 -0.000001486 0.000031446 0.000012024 -0.000020815 0.000007897 -0.000004451 0.000023504 0.000004927 0.000001785 -0.000004291 -0.000015084 0.000008773 0.000005610 0.000001328 0.000010880 0.000002168 -0.000000181 -0.000012807 0.000004415 -0.000007536 -0.000014284 0.000003012 -0.000001528 -0.000017313 0.000007788 0.000005381 0.000005122 -0.000002799 -0.000001376 0.000010839 -0.000002675 -0.000001842 0.000005507 -0.000003423 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.574,.0954,.7721;.3754,.4761,.0615;.8529,-1.0041,-.3696;.4581,1.5045,-1.0216;1.3283,.8552,1.3671;-2.4078,-.3345,-.8148;2.078,-1.1754,-1.1366;1.2876,1.8175,1.6843;1.366,.1902,2.1323;-1.9653,-1.2317,-1.2467;-2.3497,.4997,-1.5132;-3.4511,-.5276,-.5624;2.2141,-2.2506,-1.239;2.927,-.7415,-.6036;1.9731,-.7154,-2.1206; Gaussian 16 GINC-DEPAZ09 APULGAR Optimization Methamidophos CONF4 octanol EM64L-G16RevC.01 39 C1[X(C2H8NO2PS)] 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 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.574,.0954,.7721;.3754,.4761,.0615;.8529,-1.0041,-.3696;.4581,1.5045,-1.0216;1.3283,.8552,1.3671;-2.4078,-.3345,-.8148;2.078,-1.1754,-1.1366;1.2876,1.8175,1.6843;1.366,.1902,2.1323;-1.9653,-1.2317,-1.2467;-2.3497,.4997,-1.5132;-3.4511,-.5276,-.5624;2.2141,-2.2506,-1.239;2.927,-.7415,-.6036;1.9731,-.7154,-2.1206; Optimization Methamidophos CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Methamidophos/gaussian/octanol/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 2 3 5 5 6 6 6 7 7 7 2 6 3 4 5 7 8 9 10 11 12 13 14 15 2.1095 1.8435 1.6139 1.4958 1.6602 1.4555 1.0141 1.0145 1.0896 1.0895 1.0907 1.0886 1.0923 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 1 3 3 4 2 2 2 8 1 1 1 10 10 11 3 3 3 13 13 14 1 2 2 2 2 2 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 3 4 5 4 5 5 7 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 99.7918 101.4128 114.7725 107.8601 114.8837 104.4609 112.3763 119.8503 116.0808 117.7001 112.8027 110.4616 110.4366 105.947 110.7768 109.5346 109.5654 105.7291 110.5068 110.1568 109.939 110.0914 110.3243 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 2 2 2 6 6 6 3 3 3 5 5 5 5 5 5 7 7 7 3 4 5 10 11 12 7 7 7 8 9 8 9 8 9 13 14 15 -69.1566 55.3103 -178.5895 62.9667 -59.9269 -178.4919 169.3741 44.9823 -78.5906 -82.8713 55.2305 169.8034 -52.0947 44.6267 -177.2714 176.2042 57.2839 -64.8785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00126 0.00172 0.00233 0.00328 0.00573 0.00884 0.07760 0.07797 0.07911 0.08363 0.08405 0.09171 0.09700 0.10344 0.10923 0.11200 0.12193 0.13352 0.13672 0.14065 0.14594 0.16005 0.17966 0.18577 0.18908 0.19844 0.25095 0.30139 0.33469 0.33659 0.34173 0.34176 0.34204 0.34880 0.35001 0.35831 0.45521 0.45749 0.56586 Angle between quadratic step and forces= 59.69 degrees. 1 2 3 0.00240968 0.00000262 0.00000000 0.00000218 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.98640 3.48363 3.04982 2.82674 3.13728 2.75051 1.91635 1.91715 2.05902 2.05890 2.06114 2.05717 2.06415 2.06224 1.74169 1.76999 2.00316 1.88251 2.00510 1.82319 1.96134 2.09178 2.02599 2.05425 1.96878 1.92792 1.92748 1.84912 1.93342 1.91174 1.91228 1.84532 1.92871 1.92260 1.91880 1.92146 1.92552 -1.20701 0.96535 -3.11697 1.09898 -1.04592 -3.11527 2.95614 0.78509 -1.37166 -1.44638 0.96395 2.96363 -0.90922 0.77888 -3.09397 3.07534 0.99979 -1.13234 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00007 -0.00002 -0.00003 0.00014 0.00002 0.00004 0.00005 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00020 -0.00032 0.00017 0.00008 -0.00026 0.00014 0.00008 -0.00016 -0.00042 -0.00039 0.00011 -0.00001 0.00000 -0.00004 -0.00007 0.00000 0.00000 -0.00015 0.00009 0.00008 -0.00002 0.00000 -0.00272 -0.00266 -0.00257 -0.00047 -0.00050 -0.00050 0.00089 0.00111 0.00107 0.00268 0.00123 0.00250 0.00105 0.00250 0.00105 0.00312 0.00310 0.00314 0.00005 -0.00007 -0.00002 -0.00003 0.00014 0.00002 0.00004 0.00005 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00020 -0.00032 0.00017 0.00008 -0.00026 0.00014 0.00008 -0.00016 -0.00043 -0.00039 0.00011 -0.00001 0.00000 -0.00004 -0.00007 0.00000 0.00000 -0.00015 0.00009 0.00008 -0.00002 0.00000 -0.00272 -0.00266 -0.00257 -0.00047 -0.00050 -0.00050 0.00089 0.00111 0.00107 0.00268 0.00123 0.00250 0.00105 0.00250 0.00105 0.00312 0.00310 0.00314 3.98645 3.48356 3.04980 2.82671 3.13742 2.75053 1.91639 1.91720 2.05904 2.05890 2.06115 2.05717 2.06414 2.06225 1.74168 1.77019 2.00284 1.88269 2.00518 1.82293 1.96148 2.09186 2.02583 2.05383 1.96839 1.92803 1.92748 1.84913 1.93338 1.91167 1.91228 1.84532 1.92856 1.92269 1.91888 1.92143 1.92553 -1.20973 0.96268 -3.11955 1.09850 -1.04642 -3.11577 2.95703 0.78620 -1.37059 -1.44370 0.96519 2.96613 -0.90817 0.78138 -3.09292 3.07846 1.00289 -1.12921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000005 0.005458 0.002410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.861731e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 225 A 218 A 218 344 225 37 37 511.5311575250 15 15 15 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 -0.0107906270 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.109510 0.000000 2.898627 1.613893 0.000000 3.054833 1.495846 2.621801 0.000000 3.058497 1.660176 2.588244 2.623837 0.000000 1.843459 3.028381 3.358307 3.411397 4.487100 0.000000 4.312194 2.657358 1.455508 3.133583 3.309635 4.575224 0.000000 3.462092 2.294533 3.516948 2.847398 1.014089 4.952982 4.188050 0.000000 3.240783 2.313281 2.819471 3.535365 1.014514 4.816873 3.613537 1.689693 0.000000 2.447421 3.179134 2.960280 3.661991 4.694109 1.089585 4.045210 5.335677 4.953510 0.000000 2.447042 3.147494 3.718285 3.022403 4.685105 1.089523 4.748934 5.019008 5.214637 1.793452 0.000000 2.385968 4.004906 4.334592 4.429696 5.336479 1.090707 5.596486 5.744781 5.566126 1.780897 1.781185 0.000000 4.888562 3.536506 2.040256 4.151126 4.149973 5.021269 1.088608 5.094490 4.247676 4.301859 5.335525 5.960000 0.000000 4.780327 2.904362 2.103694 3.363788 2.998122 5.354412 1.092300 3.804050 3.284789 4.958672 5.496507 6.381834 1.785830 0.000000 4.648314 2.955286 2.098595 2.903642 3.878972 4.587146 1.091289 4.622000 4.390461 4.067095 4.531201 5.646712 1.786664 1.792229 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6575,.4082,-.495;-.3281,.3804,.2169;-.9579,-.833,-.6408;-.4602,.2377,1.7001;-1.0943,1.7362,-.3583;2.2696,-1.1762,.2214;-2.2724,-1.3561,-.2987;-.9477,2.5892,.1702;-1.0917,1.8896,-1.3611;1.7166,-2.0196,-.1911;2.1921,-1.1575,1.308;3.3184,-1.2509,-.0687;-2.4969,-2.1071,-1.0542;-3.0206,-.561,-.33;-2.2484,-1.8154,.6909; 2.5430401 1.3951661 1.2044311 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= 218 RedAO= T EigKep= 2.33D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 224 224 224 224 224 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1026.01139900676 -1026.01139901 1 1.023768595610e+03 -3.453997266700e+03 8.926926655353e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246623518 LenY= 4246572452 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= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4625 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=310186307. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.40D-14 2.08D-09 XBig12= 7.46D+01 3.07D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.40D-14 2.08D-09 XBig12= 1.00D+01 5.72D-01. 45 vectors produced by pass 2 Test12= 1.40D-14 2.08D-09 XBig12= 1.17D-01 4.85D-02. 45 vectors produced by pass 3 Test12= 1.40D-14 2.08D-09 XBig12= 5.02D-04 2.81D-03. 45 vectors produced by pass 4 Test12= 1.40D-14 2.08D-09 XBig12= 1.80D-06 1.69D-04. 34 vectors produced by pass 5 Test12= 1.40D-14 2.08D-09 XBig12= 2.30D-09 5.28D-06. 9 vectors produced by pass 6 Test12= 1.40D-14 2.08D-09 XBig12= 3.24D-12 2.19D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 2.08D-09 XBig12= 5.09D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 271 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.189 -6.439 102.823 -2.694 -3.097 96.013 126.051 -6.304 109.618 -5.799 -4.189 109.655 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3212.400S 2024-05-16T19:22:03.000 -88.85765 -77.18073 -19.15843 -19.09571 -14.32687 -10.22315 -10.19785 -7.94448 -6.66357 -5.90808 -5.90471 -5.89843 -4.82602 -4.82494 -4.82409 -1.06804 -0.98566 -0.89471 -0.78980 -0.71721 -0.65705 -0.58113 -0.52740 -0.50727 -0.48209 -0.46221 -0.44417 -0.42840 -0.42067 -0.40597 -0.36367 -0.35248 -0.32970 -0.31170 -0.30564 -0.29991 -0.25633 -0.01091 -0.00441 0.01521 0.02679 0.03519 0.03812 0.04977 0.05605 0.06333 0.06703 0.06868 0.07041 0.08940 0.09186 0.09424 0.10305 0.11394 0.11636 0.11937 0.12572 0.14240 0.14470 0.15520 0.16239 0.17223 0.18441 0.18701 0.19685 0.20417 0.21731 0.21913 0.23313 0.25632 0.26545 0.26945 0.27913 0.28221 0.29397 0.30212 0.30942 0.31831 0.32376 0.32960 0.34174 0.35061 0.36511 0.37354 0.40341 0.43314 0.45043 0.46665 0.49653 0.50701 0.52911 0.54405 0.57662 0.62045 0.62678 0.63314 0.64413 0.67799 0.68536 0.69157 0.70883 0.72936 0.74646 0.77320 0.78454 0.80206 0.81413 0.85327 0.87709 0.88350 0.90809 0.94982 0.97139 1.01218 1.01601 1.03526 1.03666 1.09863 1.11518 1.13069 1.13974 1.15103 1.16620 1.20723 1.21975 1.27638 1.28232 1.34240 1.44730 1.45047 1.46646 1.53953 1.54996 1.55766 1.56889 1.58251 1.60611 1.61187 1.61887 1.62810 1.66123 1.68972 1.70245 1.72369 1.74824 1.78508 1.83310 1.85273 1.86982 1.89863 1.91685 1.96393 1.99211 2.01143 2.05273 2.12326 2.16705 2.20314 2.21290 2.40186 2.42379 2.43786 2.45581 2.47973 2.48688 2.49555 2.49954 2.52538 2.53913 2.54350 2.59384 2.62651 2.67158 2.76129 2.77299 2.83423 2.84912 2.85696 2.87043 2.92982 2.94727 2.96930 3.02647 3.06689 3.09005 3.10689 3.17025 3.31776 3.55522 3.73600 3.73801 3.78237 3.80688 3.88997 3.99021 4.27798 4.69905 4.99437 5.02197 5.06741 5.09071 5.21687 5.44554 7.19881 7.87368 13.93395 13.98516 14.05204 17.32081 17.41220 17.43872 23.90077 23.91033 35.53487 49.87188 49.90308 163.29890 189.04663 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.097400 0.556172 -0.285473 -0.497816 -0.735282 -0.632165 -0.334822 0.328164 0.321808 0.215061 0.216891 0.204336 0.177649 0.181898 0.186179 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S P O O N C C 0.097400 0.556172 -0.285473 -0.497816 -0.085310 0.004123 0.210904 -0.00000 -2.89992295e-01 -5.31050893e-04 -1.42053215e+00 1.21189411e+02 -6.43901045e+00 1.02823269e+02 -2.69421626e+00 -3.09712231e+00 9.60129334e+01 -20.4123 -11.6734 -10.3846 -0.0027 -0.0017 0.0030 43.4761 69.8063 102.7205 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.8856 69.6156 102.6844 119.1083 143.5152 182.1292 237.5986 264.1524 300.0324 382.4730 406.2662 420.1530 506.2544 574.3816 672.9781 735.6858 880.9057 980.7671 987.4685 996.2823 1003.0586 1165.7668 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0.100000e+01 0.000000 0.000000 0.658095e+08 7.818289 18.002275 0.419844e+06 5.623087 12.947637 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7371 -0.0013 -3.6106 3.6851 -49.3840 -46.9884 -66.1791 -2.3337 4.5866 -3.2362 4.7998 7.1954 -11.9952 -2.3337 4.5866 -3.2362 -4.4756 15.7526 -18.5280 -12.7628 -21.5641 -2.8137 -2.0273 1.8934 -3.3064 1.1102 -770.1032 -336.8668 -271.5243 0.8995 8.0629 -13.7264 2.2025 22.0193 -13.6283 -193.0183 -182.6118 -96.8047 1.2831 6.6539 -3.5076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1026.011399 2.226E-9 1.006E-5 0.1130705 0.1234532 -1025.8879458 -1025.8870016 -1025.9347831 4.2039218,-5.0853678,0.881446,-1.3644627,3.7152514,6.561297 C01 [X(C2H8N1O2P1S1)] 0.315056 -1.1035052 0.8860155 -0.8461866 -0.1530742 0.0114895 -0.1638872 -0.3264933 0.0188043 0.0600667 0.040725 -0.2997864 3.3283503 0.1742098 0.0623399 -0.1851433 2.7088265 0.1535686 -0.1661086 -0.0619943 2.6061845 -1.5983853 0.4685063 0.4242 0.6398533 -1.3569487 -0.3874555 0.5907134 -0.293243 -1.020086 -1.1490374 -0.1455663 0.0902742 -0.1000673 -1.3128056 0.3094225 0.214192 0.4035503 -1.3026457 -1.379679 -0.1801643 -0.406386 -0.0870708 -0.7753946 -0.1546235 -0.3663218 -0.1742896 -1.1926452 -0.0059359 0.0277792 0.1699505 0.0207672 0.0482934 0.0667533 0.2526152 0.0889575 0.2204581 0.9043685 -0.2592383 -0.3424542 -0.064861 0.3060594 0.0380807 -0.3836708 0.1579468 0.5645291 0.34664 0.0506158 -0.0078032 0.0863282 0.2934894 0.0592208 -0.021231 -0.0307028 0.2294086 0.3861 -0.0422373 0.0325385 -0.0889762 0.2322394 -0.0590045 -0.00594 0.0189346 0.2491963 0.0634249 0.0482174 -0.0240701 0.0379084 -0.0025471 -0.0881199 -0.0784648 -0.0925965 -0.0261414 0.1014215 -0.0256775 -0.0454858 -0.0284603 0.0143543 0.0489176 -0.0999174 0.0297406 -0.0579896 -0.0744037 -0.0466497 -0.0013502 -0.051345 0.1256018 -0.0187524 -0.0570987 -0.0282434 0.0365609 0.022767 0.0174667 0.0515896 0.0580752 -0.1033139 -0.0375591 0.0614423 -0.0140221 0.0874117 -0.1040829 -0.0038312 0.0016463 -0.0789111 0.073936 -0.0499788 -0.0596905 -0.0751076 0.0011534 0.0046386 0.0696436 -0.0164789 0.0057899 0.074703 0.1007259 0.059414 0.0303446 -0.0956084 122.476217|4.5864966|95.0319605|1.1170619|2.0875277|102.5174359 -0.000007385 -0.000005616 -0.000005751 -0.000007821 -0.000000333 -0.000012839 0.000006394 0.000008101 0.000007510 -0.000014609 -0.000008241 -0.000001467 0.000031466 0.000012023 -0.000020804 0.000007878 -0.000004452 0.000023475 0.000004899 0.000001786 -0.000004276 -0.000015090 0.000008792 0.000005620 0.000001328 0.000010869 0.000002183 -0.000000184 -0.000012792 0.000004430 -0.000007536 -0.000014297 0.000003029 -0.000001509 -0.000017308 0.000007790 0.000005383 0.000005128 -0.000002801 -0.000001375 0.000010838 -0.000002679 -0.000001837 0.000005505 -0.000003421 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.574,.0954,.7721;.3754,.4761,.0615;.8529,-1.0041,-.3696;.4581,1.5045,-1.0216;1.3283,.8552,1.3671;-2.4078,-.3345,-.8148;2.078,-1.1754,-1.1366;1.2876,1.8175,1.6843;1.366,.1902,2.1323;-1.9653,-1.2317,-1.2467;-2.3497,.4997,-1.5132;-3.4511,-.5276,-.5624;2.2141,-2.2506,-1.239;2.927,-.7415,-.6036;1.9731,-.7154,-2.1206; Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(C2H8NO2PS)] 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 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.574,.0954,.7721;.3754,.4761,.0615;.8529,-1.0041,-.3696;.4581,1.5045,-1.0216;1.3283,.8552,1.3671;-2.4078,-.3345,-.8148;2.078,-1.1754,-1.1366;1.2876,1.8175,1.6843;1.366,.1902,2.1323;-1.9653,-1.2317,-1.2467;-2.3497,.4997,-1.5132;-3.4511,-.5276,-.5624;2.2141,-2.2506,-1.239;2.927,-.7415,-.6036;1.9731,-.7154,-2.1206; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methamidophos/gaussian/octanol/ #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 Methamidophos CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 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 225 A 218 A 218 344 225 37 37 511.5311575250 15 15 15 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 -0.0107906270 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.109510 0.000000 2.898627 1.613893 0.000000 3.054833 1.495846 2.621801 0.000000 3.058497 1.660176 2.588244 2.623837 0.000000 1.843459 3.028381 3.358307 3.411397 4.487100 0.000000 4.312194 2.657358 1.455508 3.133583 3.309635 4.575224 0.000000 3.462092 2.294533 3.516948 2.847398 1.014089 4.952982 4.188050 0.000000 3.240783 2.313281 2.819471 3.535365 1.014514 4.816873 3.613537 1.689693 0.000000 2.447421 3.179134 2.960280 3.661991 4.694109 1.089585 4.045210 5.335677 4.953510 0.000000 2.447042 3.147494 3.718285 3.022403 4.685105 1.089523 4.748934 5.019008 5.214637 1.793452 0.000000 2.385968 4.004906 4.334592 4.429696 5.336479 1.090707 5.596486 5.744781 5.566126 1.780897 1.781185 0.000000 4.888562 3.536506 2.040256 4.151126 4.149973 5.021269 1.088608 5.094490 4.247676 4.301859 5.335525 5.960000 0.000000 4.780327 2.904362 2.103694 3.363788 2.998122 5.354412 1.092300 3.804050 3.284789 4.958672 5.496507 6.381834 1.785830 0.000000 4.648314 2.955286 2.098595 2.903642 3.878972 4.587146 1.091289 4.622000 4.390461 4.067095 4.531201 5.646712 1.786664 1.792229 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6575,.4082,-.495;-.3281,.3804,.2169;-.9579,-.833,-.6408;-.4602,.2377,1.7001;-1.0943,1.7362,-.3583;2.2696,-1.1762,.2214;-2.2724,-1.3561,-.2987;-.9477,2.5892,.1702;-1.0917,1.8896,-1.3611;1.7166,-2.0196,-.1911;2.1921,-1.1575,1.308;3.3184,-1.2509,-.0687;-2.4969,-2.1071,-1.0542;-3.0206,-.561,-.33;-2.2484,-1.8154,.6909; 2.5430401 1.3951661 1.2044311 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= 218 RedAO= T EigKep= 2.33D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 224 224 224 224 224 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1026.01139900677 -1026.01139901 1 1.023768597999e+03 -3.453997268090e+03 8.926926645356e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246623518 LenY= 4246572452 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. PT147.900S 2024-05-16T19:22:13.000 -88.85765 -77.18073 -19.15844 -19.09571 -14.32687 -10.22315 -10.19785 -7.94448 -6.66357 -5.90808 -5.90471 -5.89843 -4.82602 -4.82494 -4.82409 -1.06804 -0.98566 -0.89471 -0.78980 -0.71721 -0.65705 -0.58113 -0.52740 -0.50727 -0.48209 -0.46221 -0.44417 -0.42840 -0.42067 -0.40597 -0.36367 -0.35248 -0.32970 -0.31170 -0.30564 -0.29991 -0.25633 -0.01091 -0.00441 0.01521 0.02679 0.03519 0.03812 0.04977 0.05605 0.06333 0.06703 0.06868 0.07041 0.08940 0.09186 0.09424 0.10305 0.11394 0.11636 0.11937 0.12572 0.14240 0.14470 0.15520 0.16239 0.17223 0.18441 0.18701 0.19685 0.20417 0.21731 0.21913 0.23313 0.25632 0.26545 0.26945 0.27913 0.28221 0.29397 0.30212 0.30942 0.31831 0.32376 0.32960 0.34174 0.35061 0.36511 0.37354 0.40341 0.43314 0.45043 0.46665 0.49653 0.50701 0.52911 0.54405 0.57662 0.62045 0.62678 0.63314 0.64413 0.67799 0.68536 0.69157 0.70883 0.72936 0.74646 0.77320 0.78454 0.80206 0.81413 0.85327 0.87709 0.88350 0.90809 0.94982 0.97139 1.01218 1.01601 1.03526 1.03666 1.09863 1.11518 1.13069 1.13974 1.15103 1.16620 1.20723 1.21975 1.27638 1.28232 1.34240 1.44730 1.45047 1.46646 1.53953 1.54996 1.55766 1.56889 1.58251 1.60611 1.61187 1.61887 1.62810 1.66123 1.68972 1.70245 1.72369 1.74824 1.78508 1.83310 1.85273 1.86982 1.89863 1.91685 1.96393 1.99211 2.01143 2.05273 2.12326 2.16705 2.20314 2.21290 2.40186 2.42379 2.43786 2.45581 2.47973 2.48688 2.49555 2.49954 2.52538 2.53913 2.54350 2.59384 2.62651 2.67158 2.76129 2.77299 2.83423 2.84912 2.85696 2.87043 2.92982 2.94727 2.96930 3.02647 3.06689 3.09005 3.10689 3.17025 3.31776 3.55522 3.73600 3.73801 3.78237 3.80688 3.88997 3.99021 4.27798 4.69906 4.99437 5.02197 5.06741 5.09071 5.21687 5.44554 7.19881 7.87368 13.93395 13.98516 14.05204 17.32081 17.41220 17.43872 23.90077 23.91033 35.53487 49.87188 49.90308 163.29890 189.04663 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.097400 0.556172 -0.285473 -0.497816 -0.735281 -0.632166 -0.334822 0.328164 0.321808 0.215061 0.216891 0.204336 0.177649 0.181898 0.186179 -0.00000 -0.7371 -0.0013 -3.6106 3.6851 -49.3840 -46.9884 -66.1791 -2.3337 4.5866 -3.2362 4.7998 7.1954 -11.9952 -2.3337 4.5866 -3.2362 -4.4756 15.7526 -18.5280 -12.7628 -21.5641 -2.8137 -2.0273 1.8934 -3.3064 1.1102 -770.1032 -336.8668 -271.5243 0.8995 8.0629 -13.7264 2.2025 22.0193 -13.6283 -193.0183 -182.6118 -96.8047 1.2831 6.6539 -3.5076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Methamidophos CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1026.011399 RMSD=3.614e-09 Dipole=0.3150565,-1.1035049,0.8860173 Quadrupole=4.2039217,-5.0853696,0.8814479,-1.3644634,3.7152488,6.5612989 PG=C01 [X(C2H8N1O2P1S1)] 0 -1.5739636257 0.0954220047 0.7721407207 0 0.375432165 0.4760857673 0.0615187836 0 0.8528759181 -1.0040523595 -0.3696309208 0 0.4580546179 1.5045232657 -1.0215538052 0 1.3283096928 0.8551997164 1.3670762942 0 -2.4077622247 -0.334488663 -0.8147742194 0 2.0779927172 -1.1753843081 -1.1365983275 0 1.2875715921 1.817536091 1.6842918175 0 1.3660320124 0.1902169866 2.132330119 0 -1.9653282403 -1.2316644911 -1.2466572894 0 -2.349714316 0.4997147945 -1.5131982554 0 -3.4511387602 -0.5276072983 -0.5623591389 0 2.2141142508 -2.2505811453 -1.2390222142 0 2.9269756287 -0.7415370877 -0.6035665581 0 1.9730599295 -0.7153769732 -2.1206177212 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(C2H8NO2PS)] 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 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.574,.0954,.7721;.3754,.4761,.0615;.8529,-1.0041,-.3696;.4581,1.5045,-1.0216;1.3283,.8552,1.3671;-2.4078,-.3345,-.8148;2.078,-1.1754,-1.1366;1.2876,1.8175,1.6843;1.366,.1902,2.1323;-1.9653,-1.2317,-1.2467;-2.3497,.4997,-1.5132;-3.4511,-.5276,-.5624;2.2141,-2.2506,-1.239;2.927,-.7415,-.6036;1.9731,-.7154,-2.1206; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methamidophos/gaussian/octanol/ #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 Methamidophos CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 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 225 A 218 A 218 344 225 37 37 511.5311575250 15 15 15 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 -0.0107906270 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.109510 0.000000 2.898627 1.613893 0.000000 3.054833 1.495846 2.621801 0.000000 3.058497 1.660176 2.588244 2.623837 0.000000 1.843459 3.028381 3.358307 3.411397 4.487100 0.000000 4.312194 2.657358 1.455508 3.133583 3.309635 4.575224 0.000000 3.462092 2.294533 3.516948 2.847398 1.014089 4.952982 4.188050 0.000000 3.240783 2.313281 2.819471 3.535365 1.014514 4.816873 3.613537 1.689693 0.000000 2.447421 3.179134 2.960280 3.661991 4.694109 1.089585 4.045210 5.335677 4.953510 0.000000 2.447042 3.147494 3.718285 3.022403 4.685105 1.089523 4.748934 5.019008 5.214637 1.793452 0.000000 2.385968 4.004906 4.334592 4.429696 5.336479 1.090707 5.596486 5.744781 5.566126 1.780897 1.781185 0.000000 4.888562 3.536506 2.040256 4.151126 4.149973 5.021269 1.088608 5.094490 4.247676 4.301859 5.335525 5.960000 0.000000 4.780327 2.904362 2.103694 3.363788 2.998122 5.354412 1.092300 3.804050 3.284789 4.958672 5.496507 6.381834 1.785830 0.000000 4.648314 2.955286 2.098595 2.903642 3.878972 4.587146 1.091289 4.622000 4.390461 4.067095 4.531201 5.646712 1.786664 1.792229 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6575,.4082,-.495;-.3281,.3804,.2169;-.9579,-.833,-.6408;-.4602,.2377,1.7001;-1.0943,1.7362,-.3583;2.2696,-1.1762,.2214;-2.2724,-1.3561,-.2987;-.9477,2.5892,.1702;-1.0917,1.8896,-1.3611;1.7166,-2.0196,-.1911;2.1921,-1.1575,1.308;3.3184,-1.2509,-.0687;-2.4969,-2.1071,-1.0542;-3.0206,-.561,-.33;-2.2484,-1.8154,.6909; 2.5430401 1.3951661 1.2044311 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= 218 RedAO= T EigKep= 2.33D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 224 224 224 224 224 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1026.01139900677 -1026.01139901 1 1.023768597999e+03 -3.453997268090e+03 8.926926645356e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246623518 LenY= 4246572452 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 5.4606 227.05 0.0030 0.000 37 38 0.65036 37 39 -0.23547 -1025.81072511 2 Singlet-A 5.9649 207.86 0.0208 0.000 37 38 0.24223 37 39 0.65130 3 Singlet-A 6.5950 188.00 0.0041 0.000 37 38 0.11182 37 40 0.60985 37 41 0.31510 4 Singlet-A 6.8546 180.88 0.0218 0.000 36 38 -0.16685 37 39 -0.10059 37 40 -0.28407 37 41 0.57512 37 43 0.12604 37 45 -0.10570 5 Singlet-A 6.9878 177.43 0.0561 0.000 36 38 0.59725 36 39 0.22035 37 42 0.14159 37 43 0.17018 6 Singlet-A 7.0062 176.96 0.0021 0.000 35 38 -0.41881 36 38 -0.13308 36 39 0.45849 37 42 -0.10107 37 43 -0.22734 7 Singlet-A 7.1090 174.40 0.0948 0.000 35 38 0.41888 35 39 -0.10694 36 38 -0.16787 36 39 0.45077 37 42 0.11603 37 43 0.18135 8 Singlet-A 7.1785 172.72 0.0154 0.000 37 42 0.62257 37 43 -0.26495 37 45 -0.10477 9 Singlet-A 7.2436 171.16 0.0439 0.000 34 38 0.59461 35 38 -0.16493 35 39 -0.20216 37 43 0.19575 10 Singlet-A 7.2610 170.75 0.1348 0.000 34 38 -0.27738 35 38 -0.23711 35 39 -0.12219 36 38 -0.21029 37 41 -0.14648 37 42 0.19755 37 43 0.46124 PT2236S 2024-05-16T19:23:48.000 -88.85765 -77.18073 -19.15844 -19.09571 -14.32687 -10.22315 -10.19785 -7.94448 -6.66357 -5.90808 -5.90471 -5.89843 -4.82602 -4.82494 -4.82409 -1.06804 -0.98566 -0.89471 -0.78980 -0.71721 -0.65705 -0.58113 -0.52740 -0.50727 -0.48209 -0.46221 -0.44417 -0.42840 -0.42067 -0.40597 -0.36367 -0.35248 -0.32970 -0.31170 -0.30564 -0.29991 -0.25633 -0.01091 -0.00441 0.01521 0.02679 0.03519 0.03812 0.04977 0.05605 0.06333 0.06703 0.06868 0.07041 0.08940 0.09186 0.09424 0.10305 0.11394 0.11636 0.11937 0.12572 0.14240 0.14470 0.15520 0.16239 0.17223 0.18441 0.18701 0.19685 0.20417 0.21731 0.21913 0.23313 0.25632 0.26545 0.26945 0.27913 0.28221 0.29397 0.30212 0.30942 0.31831 0.32376 0.32960 0.34174 0.35061 0.36511 0.37354 0.40341 0.43314 0.45043 0.46665 0.49653 0.50701 0.52911 0.54405 0.57662 0.62045 0.62678 0.63314 0.64413 0.67799 0.68536 0.69157 0.70883 0.72936 0.74646 0.77320 0.78454 0.80206 0.81413 0.85327 0.87709 0.88350 0.90809 0.94982 0.97139 1.01218 1.01601 1.03526 1.03666 1.09863 1.11518 1.13069 1.13974 1.15103 1.16620 1.20723 1.21975 1.27638 1.28232 1.34240 1.44730 1.45047 1.46646 1.53953 1.54996 1.55766 1.56889 1.58251 1.60611 1.61187 1.61887 1.62810 1.66123 1.68972 1.70245 1.72369 1.74824 1.78508 1.83310 1.85273 1.86982 1.89863 1.91685 1.96393 1.99211 2.01143 2.05273 2.12326 2.16705 2.20314 2.21290 2.40186 2.42379 2.43786 2.45581 2.47973 2.48688 2.49555 2.49954 2.52538 2.53913 2.54350 2.59384 2.62651 2.67158 2.76129 2.77299 2.83423 2.84912 2.85696 2.87043 2.92982 2.94727 2.96930 3.02647 3.06689 3.09005 3.10689 3.17025 3.31776 3.55522 3.73600 3.73801 3.78237 3.80688 3.88997 3.99021 4.27798 4.69906 4.99437 5.02197 5.06741 5.09071 5.21687 5.44554 7.19881 7.87368 13.93395 13.98516 14.05204 17.32081 17.41220 17.43872 23.90077 23.91033 35.53487 49.87188 49.90308 163.29890 189.04663 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H 0.097400 0.556172 -0.285473 -0.497816 -0.735281 -0.632166 -0.334822 0.328164 0.321808 0.215061 0.216891 0.204336 0.177649 0.181898 0.186179 -0.00000 -0.7371 -0.0013 -3.6106 3.6851 -49.3840 -46.9884 -66.1791 -2.3337 4.5866 -3.2362 4.7998 7.1954 -11.9952 -2.3337 4.5866 -3.2362 -4.4756 15.7526 -18.5280 -12.7628 -21.5641 -2.8137 -2.0273 1.8934 -3.3064 1.1102 -770.1032 -336.8668 -271.5243 0.8995 8.0629 -13.7264 2.2025 22.0193 -13.6283 -193.0183 -182.6118 -96.8047 1.2831 6.6539 -3.5076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Methamidophos CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1026.011399 RMSD=3.614e-09 PG=C01 [X(C2H8N1O2P1S1)] 0 -1.5739636257 0.0954220047 0.7721407207 0 0.375432165 0.4760857673 0.0615187836 0 0.8528759181 -1.0040523595 -0.3696309208 0 0.4580546179 1.5045232657 -1.0215538052 0 1.3283096928 0.8551997164 1.3670762942 0 -2.4077622247 -0.334488663 -0.8147742194 0 2.0779927172 -1.1753843081 -1.1365983275 0 1.2875715921 1.817536091 1.6842918175 0 1.3660320124 0.1902169866 2.132330119 0 -1.9653282403 -1.2316644911 -1.2466572894 0 -2.349714316 0.4997147945 -1.5131982554 0 -3.4511387602 -0.5276072983 -0.5623591389 0 2.2141142508 -2.2505811453 -1.2390222142 0 2.9269756287 -0.7415370877 -0.6035665581 0 1.9730599295 -0.7153769732 -2.1206177212 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(C2H8NO2PS)] 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 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.574,.0954,.7721;.3754,.4761,.0615;.8529,-1.0041,-.3696;.4581,1.5045,-1.0216;1.3283,.8552,1.3671;-2.4078,-.3345,-.8148;2.078,-1.1754,-1.1366;1.2876,1.8175,1.6843;1.366,.1902,2.1323;-1.9653,-1.2317,-1.2467;-2.3497,.4997,-1.5132;-3.4511,-.5276,-.5624;2.2141,-2.2506,-1.239;2.927,-.7415,-.6036;1.9731,-.7154,-2.1206; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Methamidophos/gaussian/octanol/ #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 Methamidophos CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 32 31 16 16 14 12 12 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 0 0 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 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 403 A 361 A 361 522 403 37 37 511.5311575250 15 15 15 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 -0.0107906270 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.109510 0.000000 2.898627 1.613893 0.000000 3.054833 1.495846 2.621801 0.000000 3.058497 1.660176 2.588244 2.623837 0.000000 1.843459 3.028381 3.358307 3.411397 4.487100 0.000000 4.312194 2.657358 1.455508 3.133583 3.309635 4.575224 0.000000 3.462092 2.294533 3.516948 2.847398 1.014089 4.952982 4.188050 0.000000 3.240783 2.313281 2.819471 3.535365 1.014514 4.816873 3.613537 1.689693 0.000000 2.447421 3.179134 2.960280 3.661991 4.694109 1.089585 4.045210 5.335677 4.953510 0.000000 2.447042 3.147494 3.718285 3.022403 4.685105 1.089523 4.748934 5.019008 5.214637 1.793452 0.000000 2.385968 4.004906 4.334592 4.429696 5.336479 1.090707 5.596486 5.744781 5.566126 1.780897 1.781185 0.000000 4.888562 3.536506 2.040256 4.151126 4.149973 5.021269 1.088608 5.094490 4.247676 4.301859 5.335525 5.960000 0.000000 4.780327 2.904362 2.103694 3.363788 2.998122 5.354412 1.092300 3.804050 3.284789 4.958672 5.496507 6.381834 1.785830 0.000000 4.648314 2.955286 2.098595 2.903642 3.878972 4.587146 1.091289 4.622000 4.390461 4.067095 4.531201 5.646712 1.786664 1.792229 0.000000 C2H8NO2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.06566099999998 AuxInfo=1/0/N:6;7;5;3;4;2;1;8;9;10;11;12;13;14;15/rA:15nS0P0O0O0N0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;/rC:1.6575,.4082,-.495;-.3281,.3804,.2169;-.9579,-.833,-.6408;-.4602,.2377,1.7001;-1.0943,1.7362,-.3583;2.2696,-1.1762,.2214;-2.2724,-1.3561,-.2987;-.9477,2.5892,.1702;-1.0917,1.8896,-1.3611;1.7166,-2.0196,-.1911;2.1921,-1.1575,1.308;3.3184,-1.2509,-.0687;-2.4969,-2.1071,-1.0542;-3.0206,-.561,-.33;-2.2484,-1.8154,.6909; 2.5430401 1.3951661 1.2044311 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= 361 RedAO= T EigKep= 1.29D-04 NBF= 361 NBsUse= 361 1.00D-06 EigRej= -1.00D+00 NBFU= 361 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= 402 402 402 402 402 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -1026.01393053831 -1026.06779158110 -0.053861042795 -1026.06690187775 0.000889703354 -1026.06935088927 -0.002449011517 -1026.06938598432 -0.000035095054 -1026.06939564544 -0.000009661119 -1026.06939613874 -0.000000493302 -1026.06939618316 -0.000000044418 -1026.06939619022 -0.000000007065 -1026.06939619042 -0.000000000197 -1026.06939619049 -0.000000000066 -1026.06939619 11 1.023587317336e+03 -3.454357982399e+03 8.931766623249e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246394438 LenY= 4246231588 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. PT1618.400S 2024-05-16T19:24:56.000 -88.85534 -77.16467 -19.15691 -19.09224 -14.32387 -10.22049 -10.19537 -7.94119 -6.64363 -5.90432 -5.90137 -5.89610 -4.80645 -4.80567 -4.80414 -1.06048 -0.97664 -0.88980 -0.78513 -0.71305 -0.65347 -0.57613 -0.52359 -0.50279 -0.47836 -0.45979 -0.44196 -0.42736 -0.41718 -0.40252 -0.36135 -0.35027 -0.32841 -0.31040 -0.30409 -0.29882 -0.25574 -0.01173 -0.00523 0.01538 0.02672 0.03283 0.03693 0.04868 0.05292 0.06130 0.06383 0.06443 0.06880 0.08525 0.08985 0.09183 0.10164 0.11086 0.11351 0.11563 0.12436 0.13912 0.14225 0.15063 0.15644 0.16876 0.17718 0.18185 0.19198 0.19380 0.20733 0.21307 0.21815 0.22645 0.23971 0.25234 0.25836 0.26328 0.27188 0.27625 0.28085 0.28890 0.29670 0.30038 0.30881 0.31812 0.32820 0.33078 0.34301 0.35149 0.36091 0.36601 0.37480 0.38536 0.40488 0.43398 0.44511 0.45714 0.46800 0.46864 0.47596 0.48347 0.49891 0.50976 0.52130 0.52846 0.55792 0.56807 0.57157 0.59436 0.60398 0.62079 0.62897 0.63732 0.64240 0.65705 0.66926 0.68376 0.69371 0.70008 0.71568 0.74423 0.75861 0.77466 0.78922 0.80325 0.82901 0.83472 0.84870 0.85612 0.86056 0.87006 0.88719 0.89815 0.92585 0.93341 0.94040 0.96000 0.96274 0.98372 0.99476 1.00172 1.00776 1.02483 1.03627 1.04053 1.05580 1.06992 1.07778 1.08757 1.10086 1.10579 1.11695 1.12880 1.14316 1.15315 1.15954 1.16551 1.17689 1.19743 1.20169 1.21526 1.23388 1.25321 1.26434 1.28730 1.29859 1.31346 1.32957 1.33312 1.34443 1.35633 1.37995 1.40219 1.41129 1.44462 1.46741 1.47922 1.48949 1.49665 1.50693 1.51331 1.54273 1.60351 1.65092 1.65372 1.66661 1.68305 1.73404 1.75850 1.76498 1.80913 1.81393 1.85577 1.88059 1.90564 1.92535 1.93513 1.96239 1.97469 2.00645 2.01351 2.03059 2.06395 2.07943 2.10245 2.10762 2.11680 2.15324 2.16756 2.19636 2.21802 2.23356 2.30471 2.32316 2.35762 2.38506 2.43609 2.46522 2.47828 2.62405 2.66561 2.68694 2.70409 2.74120 2.75093 2.78180 2.79385 2.83715 2.92816 2.93951 2.96605 3.00883 3.02290 3.07392 3.11596 3.11949 3.15548 3.17936 3.29391 3.30777 3.33124 3.33718 3.34618 3.37807 3.43705 3.49078 3.50438 3.52721 3.53831 3.55632 3.56895 3.57827 3.59617 3.60129 3.64336 3.67035 3.67959 3.70361 3.75702 3.77921 3.82980 3.84972 3.87968 3.95302 3.98211 3.98784 4.07930 4.10723 4.16619 4.23557 4.24230 4.25440 4.25632 4.26464 4.30452 4.31728 4.34704 4.38580 4.40193 4.40510 4.41825 4.46463 4.47272 4.50245 4.51191 4.57211 4.62163 4.67156 4.73731 4.76784 4.78979 4.84743 4.93236 4.97505 4.98494 5.03860 5.04356 5.07862 5.08874 5.14194 5.18312 5.19955 5.23996 5.26223 5.31543 5.32683 5.37745 5.39980 5.50950 5.57584 5.62489 5.65304 5.68450 5.71660 5.72435 5.73408 5.78469 5.82250 5.89655 5.97284 6.09056 6.21390 6.26053 6.37733 7.15934 7.17271 7.27040 7.33203 7.45485 7.76647 7.81718 7.91683 7.91838 8.09089 8.15060 8.19975 10.24594 10.27229 10.50341 10.65380 10.96596 14.17191 14.23562 14.31675 14.36838 14.38544 14.40047 14.43124 14.47746 14.50132 14.52197 14.71857 14.88010 15.06231 17.44365 17.71963 17.85023 24.15423 24.25763 35.69927 50.08807 50.12403 164.21860 189.23112 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S P O O N C C H H H H H H H H -0.312555 1.227293 -0.528510 -0.684244 -0.703106 -0.484595 -0.094400 0.235291 0.241963 0.203632 0.207915 0.183677 0.162290 0.174499 0.170849 -0.00000 -0.6856 -0.0631 -3.6726 3.7366 -49.0927 -46.6303 -65.3413 -2.5026 4.6117 -3.1163 4.5954 7.0578 -11.6532 -2.5026 4.6117 -3.1163 -4.0193 15.5258 -17.8178 -12.5523 -20.4139 -2.8252 -2.1918 1.7640 -3.4506 1.0336 -771.1773 -336.6365 -267.8836 -1.1533 8.6584 -14.6021 2.2393 21.6949 -13.0617 -192.2644 -181.8828 -96.5300 1.0529 6.8365 -3.5146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 APULGAR 2024-05-16T00:00:00.000 0 Single Point Methamidophos CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1026.0693962 RMSD=4.962e-09 Dipole=0.2922058,-1.1362585,0.8858306 Quadrupole=4.0867628,-4.9032028,0.8164401,-1.293443,3.8200401,6.3835545 PG=C01 [X(C2H8N1O2P1S1)] 0 -1.5739636257 0.0954220047 0.7721407207 0 0.375432165 0.4760857673 0.0615187836 0 0.8528759181 -1.0040523595 -0.3696309208 0 0.4580546179 1.5045232657 -1.0215538052 0 1.3283096928 0.8551997164 1.3670762942 0 -2.4077622247 -0.334488663 -0.8147742194 0 2.0779927172 -1.1753843081 -1.1365983275 0 1.2875715921 1.817536091 1.6842918175 0 1.3660320124 0.1902169866 2.132330119 0 -1.9653282403 -1.2316644911 -1.2466572894 0 -2.349714316 0.4997147945 -1.5131982554 0 -3.4511387602 -0.5276072983 -0.5623591389 0 2.2141142508 -2.2505811453 -1.2390222142 0 2.9269756287 -0.7415370877 -0.6035665581 0 1.9730599295 -0.7153769732 -2.1206177212