Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Cyanophos CONF15 octanol EM64L-G16RevC.01 10-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 63 63 406 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(C9H10NO3PS)] C1[X(C9H10NO3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 233.13996099999986 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5253,-.9935,1.9071;-1.8742,.0179,.2934;-.6957,-.0498,-.8477;-3.1283,-.3691,-.6196;-2.1195,1.5709,.5621;5.9222,.0073,.2898;.6631,-.0306,-.5615;1.2674,1.1427,-.1164;1.391,-1.1959,-.7789;2.637,1.1517,.1087;2.7611,-1.1886,-.5582;3.3868,-.0138,-.1126;-3.2602,-1.6856,-1.2235;-2.3528,2.5169,-.5242;4.796,-.0023,.112;.671,2.0316,.048;.8809,-2.0887,-1.1178;3.1265,2.0542,.4534;3.3455,-2.0852,-.724;-2.4406,-1.8583,-1.923;-4.2106,-1.6711,-1.753;-3.2748,-2.4556,-.4497;-2.3218,3.5021,-.0635;-3.3327,2.3346,-.9664;-1.5697,2.4282,-1.2788; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6483275/Gau-386852.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6483275/" chk=opt-b3lyp-pople.chk #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 Cyanophos CONF15 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 2 3 4 5 7 13 14 15 8 9 10 16 11 17 12 18 12 19 15 20 21 22 23 24 25 1.9362 1.6418 1.5988 1.5951 1.3888 1.4545 1.4592 1.1401 1.3928 1.391 1.388 1.083 1.3878 1.0827 1.4034 1.083 1.4037 1.0829 1.4271 1.0913 1.088 1.0917 1.088 1.0904 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 4 4 4 20 20 21 5 5 5 23 23 24 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 7 13 14 8 9 9 10 16 16 11 17 17 12 18 18 12 19 19 11 15 15 20 21 22 21 22 22 23 24 25 24 25 25 115.3667 119.3966 113.322 98.9841 105.5255 102.1932 123.9532 121.8275 122.0288 120.1378 117.9125 121.9118 119.0401 120.0591 120.9008 119.1654 119.5552 121.2792 119.7492 120.1969 120.0539 119.6646 120.267 120.0677 120.4666 119.7391 119.7938 109.9538 105.6193 110.1991 110.2559 110.6579 110.0399 105.4993 109.7103 110.3342 110.4028 110.2455 110.5358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 6 6 15 15 12 12 18 18 -1 -2 180.0037 estimate D2E/DX2|estimate D2E/DX2 179.8984 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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 3 3 9 9 3 3 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 19 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 4 4 4 5 5 5 7 7 13 13 13 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 13 13 13 14 14 14 8 9 20 21 22 23 24 25 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 15 11 15 10 15 10 15 -39.2934 -167.9706 86.612 -60.0778 65.8596 174.0037 177.8082 50.654 -52.3985 -71.6483 110.5482 -62.8223 178.2342 59.4191 -170.9791 70.0976 -51.9183 -177.2992 2.6113 0.4142 -179.6753 177.1664 -2.7168 -0.5957 179.5211 -0.0694 179.9024 -179.9791 -0.0073 0.4282 -179.8573 -179.6907 0.0238 -0.0836 179.6576 179.9445 -0.3142 -0.0982 -179.8393 -179.8132 0.4457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 421 A 406 A 648 421 1225.1971082726 25 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= 406 RedAO= T EigKep= 1.63D-06 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 Berny optimization. local minimum Step number 52 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00154 0.00190 0.00516 0.01037 0.01622 0.01849 0.02083 0.02105 0.02156 0.02180 0.02218 0.02284 0.02373 0.02822 0.06714 0.08388 0.09915 0.10120 0.10589 0.10665 0.12732 0.13640 0.14325 0.15618 0.15679 0.15946 0.15981 0.15998 0.16068 0.16194 0.16313 0.16425 0.17698 0.18151 0.19551 0.21091 0.22629 0.22979 0.23769 0.24851 0.25392 0.25925 0.27392 0.34512 0.34662 0.34718 0.34741 0.35038 0.35055 0.35564 0.35633 0.35684 0.35930 0.36278 0.37636 0.39983 0.40922 0.42169 0.42644 0.43092 0.44580 0.45986 0.47142 0.48091 0.49233 0.51260 0.53015 1.16588 -1.74286960e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.65864 3.10491 3.01999 3.01355 2.61942 2.74875 2.75853 2.18508 2.63410 2.63032 2.62301 2.04617 2.62166 2.04609 2.65117 2.04645 2.65241 2.04654 2.69700 2.06232 2.05602 2.06251 2.05594 2.06046 2.06220 2.01114 2.08298 1.98012 1.72449 1.84549 1.78420 2.18201 2.12899 2.13239 2.11789 2.04032 2.12424 2.07751 2.10237 2.10329 2.08246 2.08484 2.11589 2.09295 2.09520 2.09503 2.08911 2.09811 2.09594 2.10009 2.09126 2.09183 1.92025 1.84267 1.92178 1.92414 1.93123 1.92193 1.84033 1.91567 1.92414 1.92738 1.92367 1.93075 3.14255 3.14029 -0.75459 -2.99568 1.44713 -0.98133 1.21057 3.10122 3.09773 0.87718 -0.91935 -0.92204 2.26026 -1.08317 3.12408 1.04996 -3.00547 1.20165 -0.92941 -3.10058 0.03559 -0.00165 3.13451 3.09754 -0.04469 -0.00318 3.13776 0.00355 -3.14064 -3.13261 0.00638 0.00604 3.14117 -3.13489 0.00024 -0.00068 3.13847 -3.13967 -0.00053 -0.00418 3.13986 -3.13932 0.00472 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00028 0.00009 0.00015 0.00018 -0.00011 0.00015 -0.00012 0.00001 -0.00006 -0.00001 -0.00005 -0.00004 -0.00001 0.00006 -0.00002 0.00004 -0.00001 -0.00015 0.00002 0.00003 0.00002 -0.00000 0.00000 -0.00001 -0.00004 -0.00010 0.00006 -0.00006 0.00007 0.00008 0.00008 -0.00011 -0.00006 0.00009 -0.00032 0.00020 -0.00015 0.00019 -0.00005 -0.00005 -0.00000 0.00005 -0.00002 0.00001 0.00001 -0.00009 0.00006 0.00004 0.00011 0.00001 -0.00012 0.00019 0.00000 -0.00014 -0.00008 -0.00000 0.00003 -0.00010 0.00002 0.00003 0.00003 -0.00001 0.00003 -0.00063 -0.00074 -0.00042 -0.00023 -0.00031 -0.00056 -0.00072 -0.00064 -0.00078 -0.00083 -0.00081 0.00284 0.00366 0.00439 0.00439 0.00442 -0.00043 -0.00043 -0.00049 0.00103 0.00057 0.00015 -0.00031 -0.00094 -0.00064 -0.00011 0.00019 -0.00002 -0.00036 0.00044 0.00011 -0.00007 0.00023 -0.00037 -0.00008 -0.00015 -0.00035 0.00018 -0.00001 0.00020 0.00039 -0.00010 0.00010 -0.00002 0.00025 -0.00007 -0.00015 -0.00019 0.00010 -0.00014 0.00013 -0.00001 0.00006 0.00002 0.00005 0.00004 0.00001 -0.00005 0.00001 -0.00003 0.00001 0.00013 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00009 -0.00007 0.00006 -0.00009 -0.00004 -0.00002 0.00009 0.00007 -0.00007 0.00029 -0.00018 0.00014 -0.00017 0.00003 0.00005 0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00008 -0.00005 -0.00003 -0.00010 -0.00002 0.00011 -0.00020 0.00000 0.00016 0.00008 -0.00002 -0.00003 0.00010 -0.00001 -0.00006 -0.00003 0.00002 -0.00002 0.00062 0.00079 0.00043 0.00024 0.00029 0.00056 0.00071 0.00063 0.00077 0.00084 0.00081 -0.00282 -0.00364 -0.00483 -0.00483 -0.00488 0.00037 0.00036 0.00042 -0.00106 -0.00062 -0.00018 0.00025 0.00097 0.00065 0.00015 -0.00018 0.00002 0.00036 -0.00041 -0.00007 0.00005 -0.00025 0.00038 0.00008 0.00017 0.00039 -0.00017 0.00005 -0.00021 -0.00042 0.00009 -0.00012 0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00005 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00000 0.00001 0.00001 -0.00001 0.00005 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00003 -0.00044 -0.00044 -0.00046 -0.00006 -0.00006 -0.00007 -0.00002 -0.00005 -0.00003 -0.00006 0.00003 0.00001 0.00004 0.00001 0.00000 0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00004 0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00002 3.65865 3.10489 3.02000 3.01354 2.61941 2.74874 2.75854 2.18509 2.63409 2.63032 2.62301 2.04617 2.62165 2.04609 2.65118 2.04644 2.65242 2.04653 2.69697 2.06232 2.05602 2.06251 2.05594 2.06046 2.06221 2.01114 2.08296 1.98011 1.72450 1.84548 1.78424 2.18206 2.12897 2.13241 2.11790 2.04029 2.12425 2.07749 2.10240 2.10328 2.08246 2.08483 2.11589 2.09295 2.09520 2.09503 2.08910 2.09812 2.09595 2.10010 2.09126 2.09182 1.92024 1.84268 1.92181 1.92415 1.93121 1.92193 1.84032 1.91569 1.92412 1.92737 1.92367 1.93076 3.14254 3.14034 -0.75458 -2.99567 1.44711 -0.98133 1.21057 3.10121 3.09772 0.87719 -0.91936 -0.92202 2.26028 -1.08361 3.12363 1.04950 -3.00553 1.20159 -0.92948 -3.10060 0.03553 -0.00169 3.13445 3.09758 -0.04469 -0.00315 3.13778 0.00355 -3.14064 -3.13258 0.00642 0.00602 3.14115 -3.13489 0.00024 -0.00066 3.13850 -3.13966 -0.00049 -0.00420 3.13983 -3.13933 0.00469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000998 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.239895e-10 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 1 2 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 2 3 4 5 7 13 14 15 8 9 10 16 11 17 12 18 12 19 15 20 21 22 23 24 25 1.9361 1.643 1.5981 1.5947 1.3861 1.4546 1.4597 1.1563 1.3939 1.3919 1.388 1.0828 1.3873 1.0827 1.4029 1.0829 1.4036 1.083 1.4272 1.0913 1.088 1.0914 1.088 1.0904 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 4 4 4 20 20 21 5 5 5 23 23 24 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 7 13 14 8 9 9 10 16 16 11 17 17 12 18 18 12 19 19 11 15 15 20 21 22 21 22 22 23 24 25 24 25 25 115.2297 119.3457 113.4527 98.8062 105.7387 102.2274 125.0199 121.9822 122.1771 121.3459 116.9018 121.7097 119.0323 120.457 120.5099 119.3163 119.4524 121.2313 119.9171 120.0462 120.0365 119.6973 120.213 120.0887 120.3262 119.8204 119.8532 110.0222 105.5773 110.1101 110.2453 110.6512 110.1185 105.443 109.7599 110.2452 110.4305 110.2181 110.624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 6 15 12 18 -1 180.0548 -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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 3 3 9 9 3 3 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 4 4 4 5 5 5 7 7 13 13 13 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 7 7 13 13 13 14 14 14 8 9 20 21 22 23 24 25 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 15 11 15 10 15 10 -43.2349 -171.64 82.9143 -56.2259 69.3605 177.6869 177.4866 50.2585 -52.675 -52.829 129.5033 -62.061 178.9964 60.1583 -172.2007 68.8495 -53.2513 -177.6499 2.039 -0.0948 179.5941 177.4762 -2.5608 -0.1824 179.7806 0.2033 -179.9456 -179.4854 0.3657 0.3461 179.9759 -179.6162 0.0136 -0.0388 179.821 -179.8899 -0.0301 -0.2397 179.9006 -179.8699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0246884260 PCM SMD-Coulomb. 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0.000000 1.936071 0.000000 3.026518 1.643047 0.000000 3.055320 1.598109 2.461205 0.000000 2.957871 1.594700 2.581494 2.485262 0.000000 7.808020 7.840971 6.732207 9.138927 8.191057 0.000000 3.480097 2.689777 1.386137 3.811755 3.384925 5.347702 0.000000 3.862359 3.258806 2.423749 4.627199 3.379655 4.826086 1.393903 0.000000 4.279359 3.772374 2.367427 4.666323 4.713775 4.824322 1.391903 2.433092 0.000000 4.895280 4.591028 3.677171 5.974665 4.716881 3.500014 2.397401 1.388037 2.799285 0.000000 5.234731 4.970872 3.641435 6.006001 5.750193 3.500261 2.398545 2.803939 1.387320 2.434515 0.000000 5.496421 5.303734 4.149010 6.561030 5.751032 2.583484 2.764220 2.416059 2.413322 1.402940 1.403595 0.000000 3.613882 2.670615 3.100175 1.454574 3.888163 9.558889 4.366410 5.455416 4.831649 6.700881 6.204497 7.021052 0.000000 4.352234 2.674562 3.077146 2.995468 1.459749 8.619373 3.906312 3.877917 5.202961 5.172735 6.228301 6.216018 4.382486 0.000000 6.748734 6.700844 5.576021 7.984639 7.086183 1.156295 4.191409 3.718542 3.716882 2.448774 2.449744 1.427190 8.419626 7.528855 0.000000 3.778798 3.052731 2.675843 4.454003 2.685780 5.644614 2.155343 1.082788 3.411154 2.150613 3.886636 3.402021 5.518516 3.160292 4.596575 0.000000 4.484026 3.943297 2.568723 4.506400 5.111423 5.652791 2.142845 3.404475 1.082743 3.881696 2.157466 3.404769 4.353148 5.576513 4.603601 4.291217 0.000000 5.513835 5.290223 4.563446 6.734702 5.151099 3.483684 3.382907 2.145843 3.882198 1.082933 3.414752 2.159155 7.583426 5.560219 2.671698 2.479989 4.964628 0.000000 6.038366 5.865346 4.512162 6.783125 6.757746 3.484826 3.384140 3.886898 2.146999 3.415044 1.082980 2.160338 6.794061 7.226124 2.673934 4.969611 2.493709 4.308348 0.000000 3.967356 2.956402 2.776127 2.096141 4.272004 8.936961 3.909646 5.156246 4.123679 6.302681 5.490512 6.443966 1.091331 4.661963 7.814031 5.410955 3.496306 7.263974 5.983931 0.000000 4.575430 3.535727 3.989069 2.037030 4.498608 10.542557 5.308919 6.374346 5.780763 7.651143 7.164425 7.995184 1.087998 4.758082 9.400058 6.366555 5.253400 8.516938 7.730886 1.787874 0.000000 3.248646 2.944105 3.613458 2.097309 4.294173 9.732242 4.734705 5.791415 5.125050 6.976473 6.435811 7.255226 1.091433 5.063431 8.615833 5.880312 4.641058 7.848828 6.982141 1.795101 1.786578 0.000000 4.974496 3.532635 3.999165 3.991968 2.039681 8.895253 4.620948 4.284635 5.967638 5.454697 6.856526 6.639414 5.413701 1.087958 7.860530 3.381021 6.462023 5.636847 7.894327 5.738258 5.763732 6.033867 0.000000 4.754918 3.007479 3.543168 2.728293 2.096647 9.554108 4.609304 4.811042 5.807668 6.141729 6.949890 7.093120 4.040017 1.090351 8.443538 4.185785 6.003854 6.599763 7.892037 4.443367 4.176312 4.805320 1.789048 0.000000 4.679537 2.904191 2.676899 3.294482 2.103379 7.923900 3.341335 3.364409 4.552456 4.595349 5.524192 5.542202 4.513804 1.091270 6.839827 2.833164 4.953640 5.053307 6.494564 4.533890 4.948248 5.292541 1.787496 1.793867 0.000000 C9H10NO3PS 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 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6225,-.7044,2.0286;-1.8864,.0665,.2724;-.6799,-.2185,-.806;-3.126,-.4127,-.6151;-2.0801,1.6492,.2965;5.9545,.056,.3037;.6748,-.1386,-.5235;1.2282,1.0009,.0581;1.4604,-1.2265,-.893;2.5984,1.0487,.2751;2.8307,-1.1777,-.6819;3.4036,-.0392,-.0941;-3.3353,-1.8115,-.9548;-2.2393,2.4316,-.9255;4.8127,.0137,.1265;.5988,1.8384,.3317;.9916,-2.0947,-1.3388;3.0456,1.9255,.7267;3.4557,-2.0162,-.9636;-2.4974,-2.1814,-1.5481;-4.2515,-1.8359,-1.541;-3.4551,-2.4044,-.0463;-2.2077,3.4722,-.6095;-3.2004,2.203,-1.387;-1.4215,2.2225,-1.6171; 1.0275219 0.2472936 0.2380829 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= 419 418 418 419 419 MxSgAt= 25 MxSgA2= 25. 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= 406 RedAO= T EigKep= 1.54D-06 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 25 MxSgA2= 25. 1 -2.28471718e+00 4.85148942e-01 -2.34088178e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000001020 -0.000050922 -0.000015061 0.000131757 0.000555348 -0.000068217 -0.000213162 -0.000938888 0.000067925 0.000100877 0.000074572 -0.000234240 -0.000144486 -0.000015139 0.000064505 0.038415772 0.000321298 0.006080247 0.000178844 0.000425204 0.000004840 -0.000233510 -0.000158122 0.000210921 -0.000132235 0.000154604 -0.000269123 0.000287141 -0.000443984 -0.000061902 0.000248049 0.000432719 0.000182244 -0.001068353 -0.000001523 -0.000180864 -0.000082486 -0.000050517 0.000144366 0.000020963 -0.000004361 -0.000009406 -0.037516506 -0.000321802 -0.005910634 -0.000012930 0.000001309 0.000012239 -0.000025971 0.000000806 0.000006572 0.000011549 0.000012521 0.000007838 0.000011421 -0.000015402 0.000003496 0.000008503 -0.000004921 0.000004394 0.000007598 0.000008059 -0.000022036 -0.000010278 0.000004251 -0.000004936 0.000049541 0.000006394 -0.000016298 -0.000017677 0.000032146 0.000024475 -0.000015437 -0.000023653 -0.000021344 0.038415772 0.006281148 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1369.25988808737 -1369.25989426721 -0.000006179841 -1369.25989421085 0.000000056356 -1369.25989437194 -0.000000161090 -1369.25989437408 -0.000000002135 -1369.25989437454 -0.000000000467 -1369.25989437471 -0.000000000164 -1369.25989437473 -0.000000000023 -1369.25989437467 0.000000000058 -1369.25989437469 -0.000000000015 -1369.25989437 10 1.365628220236e+03 -5.675027330549e+03 1.716808917858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324258358 LenY= 11324080676 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) PT57253.300S 2024-09-10T08:22:52.000 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 S P O O O N C C C C C C C C C H H H H H H H H H H -0.159565 0.080375 -0.223209 -0.235875 -0.124154 -0.294825 -0.562367 0.932266 0.162525 -1.096341 -0.604879 2.306789 -0.268592 -0.387251 -1.414745 0.189077 0.178019 0.180038 0.180488 0.195028 0.188788 0.199351 0.190899 0.194977 0.193182 -0.00000 -88.82045 -77.21799 -19.18411 -19.17249 -19.17208 -14.32528 -10.26702 -10.23018 -10.22988 -10.22732 -10.22566 -10.20606 -10.20585 -10.19698 -10.19566 -7.90843 -6.69807 -5.87301 -5.86500 -5.86484 -4.86079 -4.86002 -4.85805 -1.11930 -1.06925 -1.05306 -0.92837 -0.88663 -0.79778 -0.77923 -0.76849 -0.71615 -0.70499 -0.67527 -0.64515 -0.59888 -0.57063 -0.55301 -0.53467 -0.50647 -0.49508 -0.47633 -0.46987 -0.46721 -0.46080 -0.45262 -0.44732 -0.42271 -0.41451 -0.40574 -0.39691 -0.38541 -0.37559 -0.36331 -0.35536 -0.35187 -0.35017 -0.33968 -0.32812 -0.28394 -0.27041 -0.26037 -0.25824 -0.06192 -0.03779 -0.00322 0.00628 0.01005 0.01366 0.01631 0.02797 0.03086 0.03139 0.03381 0.04071 0.04404 0.04900 0.05204 0.05717 0.05908 0.05985 0.06647 0.07178 0.08240 0.08333 0.08668 0.08873 0.09246 0.10020 0.10166 0.10652 0.11334 0.11619 0.11951 0.12621 0.12775 0.13532 0.13920 0.14307 0.14693 0.15205 0.15315 0.15800 0.16039 0.16904 0.17452 0.17831 0.18169 0.18595 0.19040 0.19824 0.20163 0.20391 0.20967 0.21587 0.21734 0.22072 0.22537 0.22878 0.23191 0.23513 0.23767 0.24313 0.24531 0.25182 0.25329 0.25906 0.26155 0.27137 0.27846 0.28059 0.28938 0.29164 0.29532 0.30079 0.30406 0.30798 0.31525 0.31950 0.32173 0.32847 0.33253 0.33768 0.34008 0.34647 0.35366 0.36507 0.37502 0.38108 0.38151 0.38987 0.40782 0.41336 0.44142 0.44701 0.45672 0.46828 0.47840 0.49035 0.50170 0.50924 0.52237 0.52939 0.53766 0.54936 0.55491 0.56770 0.57352 0.58037 0.59463 0.60171 0.61038 0.61765 0.62830 0.63350 0.64050 0.64913 0.65567 0.66276 0.66759 0.67378 0.68598 0.69173 0.69472 0.70816 0.71765 0.72065 0.73448 0.73526 0.75262 0.75613 0.77295 0.78939 0.81236 0.82927 0.84400 0.84883 0.85380 0.86029 0.86618 0.87059 0.88546 0.89219 0.89718 0.89989 0.92413 0.93279 0.94555 0.95040 0.96110 0.97941 0.98316 0.99174 0.99959 1.00927 1.01569 1.02591 1.03083 1.05313 1.06241 1.07529 1.08459 1.09317 1.10210 1.10892 1.12629 1.14049 1.15166 1.19681 1.21432 1.24409 1.25560 1.26504 1.27750 1.28617 1.30872 1.32153 1.32376 1.36645 1.37919 1.41320 1.44365 1.45283 1.46037 1.48375 1.49449 1.51738 1.52024 1.53699 1.55327 1.55956 1.56834 1.57304 1.59169 1.59752 1.60665 1.61273 1.62113 1.64857 1.66651 1.67836 1.68897 1.68937 1.69633 1.71500 1.72875 1.73521 1.73839 1.75183 1.75683 1.76559 1.77972 1.80889 1.81446 1.84629 1.86811 1.89981 1.90230 1.91265 1.93300 1.94778 1.95419 1.97136 1.98545 1.99424 2.00939 2.04055 2.05805 2.06694 2.08375 2.08515 2.09348 2.11357 2.13917 2.15592 2.16964 2.20095 2.21020 2.25807 2.32714 2.34829 2.39228 2.39972 2.43276 2.44345 2.49161 2.49433 2.51172 2.51321 2.54313 2.56680 2.58511 2.60524 2.61424 2.62775 2.63129 2.64674 2.67078 2.69293 2.70409 2.72981 2.76112 2.76211 2.77398 2.77823 2.79576 2.79912 2.81663 2.84740 2.85427 2.88248 2.90544 2.91802 2.93679 2.95016 2.95966 2.97197 2.98627 3.00879 3.02846 3.03807 3.05825 3.06585 3.07789 3.09169 3.09884 3.11332 3.16309 3.19775 3.20352 3.27873 3.33861 3.40908 3.42258 3.42879 3.49156 3.56634 3.62494 3.64478 3.78208 3.78884 3.80548 3.81227 3.96558 3.97557 3.98171 4.00671 4.03604 4.04607 4.13678 4.14591 4.22689 4.60379 4.82321 5.00967 5.02976 5.04983 5.07447 5.09237 5.22501 5.43873 5.46424 5.66985 7.21809 7.98636 13.92517 13.95920 14.02914 17.35838 17.37451 17.48756 23.57785 23.89980 23.90775 23.91342 23.93156 24.01891 24.09116 24.16769 24.45113 35.88509 49.88075 49.88699 49.93102 163.33229 189.18721 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 S P O O O N C C C C C C C C C H H H H H H H H H H -0.229311 0.187160 -0.186923 -0.228235 -0.100868 -0.287589 -0.442174 1.178707 -0.313852 -1.058937 -0.548433 2.269567 -0.283500 -0.374823 -1.475685 0.196203 0.175822 0.179993 0.180696 0.193791 0.188938 0.198300 0.189633 0.195724 0.195794 -0.00000 -2.32470512e+00 1.53141746e-01 -2.37144791e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9088 0.3892 -6.0276 8.4497 -142.5091 -85.2759 -108.2771 0.4033 7.3836 3.6874 -30.4884 26.7448 3.7436 0.4033 7.3836 3.6874 -404.2351 15.8184 -23.4771 -26.2897 -22.1701 -58.0669 -10.4222 0.6348 -24.0262 8.1896 -7131.3696 -778.8264 -680.3648 10.6498 -40.5603 -30.3456 16.6031 52.3146 4.8882 -827.3753 -937.5514 -242.5628 41.0924 44.3070 -4.2148 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1369.2598944 6.96E-9 5.574E-6 -22.5897267,19.3547637,3.234963,-0.2900667,5.6538893,4.0587297 C01 [X(C9H10N1O3P1S1)] -2.34214 0.3262039 -2.3365451 -0.000005836 0.000004031 -0.000001134 0.000010487 0.000005695 -0.000009362 -0.000004989 0.000000907 0.000009642 -0.000008185 -0.000003242 -0.000014356 0.000001749 -0.000003317 -0.000005030 -0.000001270 -0.000002289 0.000015511 0.000006231 0.000000890 0.000004869 -0.000006404 0.000000019 0.000002410 -0.000001837 -0.000002770 0.000003297 -0.000000303 0.000002060 0.000006193 0.000002093 -0.000006533 0.000007222 0.000003019 0.000001094 0.000009752 0.000000696 0.000004880 -0.000000918 -0.000001327 0.000006814 -0.000011877 -0.000007898 -0.000004183 0.000008133 0.000001874 0.000001604 -0.000002678 0.000001256 -0.000001724 0.000005690 -0.000002197 -0.000000209 0.000004061 0.000000069 -0.000003163 0.000011166 0.000001742 -0.000001674 -0.000002541 0.000001435 0.000000148 -0.000007022 -0.000000984 0.000001354 -0.000004711 0.000001740 0.000000401 -0.000010274 0.000003799 0.000001157 -0.000011045 0.000005041 -0.000001951 -0.000006998 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6144,-.842,1.9834;-1.8939,.0617,.2941;-.694,-.1332,-.8113;-3.1379,-.3528,-.6195;-2.0937,1.6368,.4424;5.947,.0843,.2712;.6623,-.0694,-.5327;1.2154,1.024,.1319;1.4496,-1.1218,-.9908;2.5868,1.061,.3427;2.8212,-1.0833,-.7859;3.3938,.0088,-.1154;-3.344,-1.722,-1.0653;-2.2648,2.511,-.7141;4.8041,.0507,.0991;.5846,1.8349,.474;.9812,-1.9549,-1.4995;3.0337,1.9022,.8579;3.4475,-1.8945,-1.1361;-2.5088,-2.0409,-1.6912;-4.2643,-1.7049,-1.6454;-3.4549,-2.3841,-.2048;-2.235,3.524,-.3184;-3.2282,2.3146,-1.1853;-1.4511,2.3599,-1.4253; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Cyanophos CONF15 octanol EM64L-G16RevC.01 69 C1[X(C9H10NO3PS)] 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 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6144,-.842,1.9834;-1.8939,.0617,.2941;-.694,-.1332,-.8113;-3.1379,-.3528,-.6195;-2.0937,1.6368,.4424;5.947,.0843,.2712;.6623,-.0694,-.5327;1.2154,1.024,.1319;1.4496,-1.1218,-.9908;2.5868,1.061,.3427;2.8212,-1.0833,-.7859;3.3938,.0088,-.1154;-3.344,-1.722,-1.0653;-2.2648,2.511,-.7141;4.8041,.0507,.0991;.5846,1.8349,.474;.9812,-1.9549,-1.4995;3.0337,1.9022,.8579;3.4475,-1.8945,-1.1361;-2.5088,-2.0409,-1.6912;-4.2643,-1.7049,-1.6454;-3.4549,-2.3841,-.2048;-2.235,3.524,-.3184;-3.2282,2.3146,-1.1853;-1.4511,2.3599,-1.4253; Optimization Cyanophos CONF15 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 1 2 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 2 3 4 5 7 13 14 15 8 9 10 16 11 17 12 18 12 19 15 20 21 22 23 24 25 1.9361 1.643 1.5981 1.5947 1.3861 1.4546 1.4597 1.1563 1.3939 1.3919 1.388 1.0828 1.3873 1.0827 1.4029 1.0829 1.4036 1.083 1.4272 1.0913 1.088 1.0914 1.088 1.0904 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 2 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 4 4 4 20 20 21 5 5 5 23 23 24 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 7 13 14 8 9 9 10 16 16 11 17 17 12 18 18 12 19 19 11 15 15 20 21 22 21 22 22 23 24 25 24 25 25 115.2297 119.3457 113.4527 98.8062 105.7387 102.2274 125.0199 121.9822 122.1771 121.3459 116.9018 121.7097 119.0323 120.457 120.5099 119.3163 119.4524 121.2313 119.9171 120.0462 120.0365 119.6973 120.213 120.0887 120.3262 119.8204 119.8532 110.0222 105.5773 110.1101 110.2453 110.6512 110.1185 105.443 109.7599 110.2452 110.4305 110.2181 110.624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 6 6 15 15 12 12 18 18 -1 -2 180.0548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9252 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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 3 3 9 9 3 3 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 19 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 4 4 4 5 5 5 7 7 13 13 13 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 13 13 13 14 14 14 8 9 20 21 22 23 24 25 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 15 11 15 10 15 10 15 -43.2349 -171.64 82.9143 -56.2259 69.3605 177.6869 177.4866 50.2585 -52.675 -52.829 129.5033 -62.061 178.9964 60.1583 -172.2007 68.8495 -53.2513 -177.6499 2.039 -0.0948 179.5941 177.4762 -2.5608 -0.1824 179.7806 0.2033 -179.9456 -179.4854 0.3657 0.3461 179.9759 -179.6162 0.0136 -0.0388 179.821 -179.8899 -0.0301 -0.2397 179.9006 -179.8699 0.2704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00133 0.00144 0.00175 0.00528 0.00692 0.01014 0.01641 0.01754 0.01845 0.02202 0.02378 0.02593 0.02745 0.02911 0.02975 0.06730 0.08326 0.08347 0.08362 0.08376 0.08506 0.10581 0.10653 0.10937 0.11351 0.11799 0.12061 0.12423 0.12495 0.13276 0.13617 0.15026 0.15515 0.16070 0.17611 0.18184 0.18587 0.18762 0.18856 0.19063 0.19228 0.19408 0.20715 0.23420 0.27771 0.28684 0.30463 0.31007 0.32488 0.33804 0.33963 0.34345 0.34419 0.34696 0.35378 0.35469 0.35951 0.36112 0.36194 0.36344 0.37796 0.38769 0.40380 0.41614 0.44827 0.46133 0.47118 0.51424 1.21478 Angle between quadratic step and forces= 78.07 degrees. 1 2 0.00025559 0.00000006 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.65864 3.10491 3.01999 3.01355 2.61942 2.74875 2.75853 2.18508 2.63410 2.63032 2.62301 2.04617 2.62166 2.04609 2.65117 2.04645 2.65241 2.04654 2.69700 2.06232 2.05602 2.06251 2.05594 2.06046 2.06220 2.01114 2.08298 1.98012 1.72449 1.84549 1.78420 2.18201 2.12899 2.13239 2.11789 2.04032 2.12424 2.07751 2.10237 2.10329 2.08246 2.08484 2.11589 2.09295 2.09520 2.09503 2.08911 2.09811 2.09594 2.10009 2.09126 2.09183 1.92025 1.84267 1.92178 1.92414 1.93123 1.92193 1.84033 1.91567 1.92414 1.92738 1.92367 1.93075 3.14255 3.14029 -0.75459 -2.99568 1.44713 -0.98133 1.21057 3.10122 3.09773 0.87718 -0.91935 -0.92204 2.26026 -1.08317 3.12408 1.04996 -3.00547 1.20165 -0.92941 -3.10058 0.03559 -0.00165 3.13451 3.09754 -0.04469 -0.00318 3.13776 0.00355 -3.14064 -3.13261 0.00638 0.00604 3.14117 -3.13489 0.00024 -0.00068 3.13847 -3.13967 -0.00053 -0.00418 3.13986 -3.13932 0.00472 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00001 0.00000 0.00001 0.00005 -0.00005 0.00003 -0.00000 -0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00015 0.00017 0.00015 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00005 -0.00004 -0.00002 -0.00056 -0.00056 -0.00058 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00006 0.00002 0.00001 0.00003 0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00003 0.00002 0.00004 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00006 0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00000 0.00001 0.00000 0.00001 0.00005 -0.00005 0.00003 -0.00000 -0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00015 0.00017 0.00015 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00005 -0.00004 -0.00002 -0.00056 -0.00056 -0.00058 -0.00002 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00006 0.00002 0.00001 0.00003 0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00003 0.00002 0.00004 -0.00001 -0.00003 -0.00002 -0.00003 3.65866 3.10484 3.02003 3.01353 2.61942 2.74873 2.75855 2.18508 2.63409 2.63031 2.62302 2.04617 2.62165 2.04609 2.65118 2.04645 2.65242 2.04653 2.69698 2.06232 2.05602 2.06251 2.05594 2.06046 2.06220 2.01114 2.08295 1.98012 1.72451 1.84549 1.78422 2.18206 2.12894 2.13242 2.11789 2.04030 2.12426 2.07749 2.10239 2.10329 2.08246 2.08483 2.11590 2.09295 2.09520 2.09503 2.08910 2.09812 2.09595 2.10010 2.09126 2.09182 1.92024 1.84268 1.92181 1.92414 1.93120 1.92193 1.84032 1.91567 1.92412 1.92738 1.92368 1.93076 3.14253 3.14032 -0.75444 -2.99552 1.44727 -0.98132 1.21057 3.10123 3.09770 0.87714 -0.91941 -0.92208 2.26024 -1.08373 3.12352 1.04938 -3.00549 1.20163 -0.92943 -3.10059 0.03555 -0.00168 3.13445 3.09756 -0.04468 -0.00315 3.13779 0.00355 -3.14064 -3.13258 0.00642 0.00603 3.14116 -3.13490 0.00023 -0.00066 3.13850 -3.13965 -0.00049 -0.00420 3.13983 -3.13934 0.00468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001553 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.590656e-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 1 2 2 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 2 3 4 5 7 13 14 15 8 9 10 16 11 17 12 18 12 19 15 20 21 22 23 24 25 1.9361 1.643 1.5981 1.5947 1.3861 1.4546 1.4597 1.1563 1.3939 1.3919 1.388 1.0828 1.3873 1.0827 1.4029 1.0829 1.4036 1.083 1.4272 1.0913 1.088 1.0914 1.088 1.0904 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 4 4 4 20 20 21 5 5 5 23 23 24 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 7 13 14 8 9 9 10 16 16 11 17 17 12 18 18 12 19 19 11 15 15 20 21 22 21 22 22 23 24 25 24 25 25 115.2297 119.3457 113.4527 98.8062 105.7387 102.2274 125.0199 121.9822 122.1771 121.3459 116.9018 121.7097 119.0323 120.457 120.5099 119.3163 119.4524 121.2313 119.9171 120.0462 120.0365 119.6973 120.213 120.0887 120.3262 119.8204 119.8532 110.0222 105.5773 110.1101 110.2453 110.6512 110.1185 105.443 109.7599 110.2452 110.4305 110.2181 110.624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 6 15 12 18 -1 180.0548 -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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 3 3 9 9 3 3 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 4 4 4 5 5 5 7 7 13 13 13 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 7 7 13 13 13 14 14 14 8 9 20 21 22 23 24 25 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 15 11 15 10 15 10 -43.2349 -171.64 82.9143 -56.2259 69.3605 177.6869 177.4866 50.2585 -52.675 -52.829 129.5033 -62.061 178.9964 60.1583 -172.2007 68.8495 -53.2513 -177.6499 2.039 -0.0948 179.5941 177.4762 -2.5608 -0.1824 179.7806 0.2033 -179.9456 -179.4854 0.3657 0.3461 179.9759 -179.6162 0.0136 -0.0388 179.821 -179.8899 -0.0301 -0.2397 179.9006 -179.8699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 421 A 406 A 406 648 421 63 63 1223.3508189662 25 25 25 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 -0.0244755346 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.936071 0.000000 3.026518 1.643047 0.000000 3.055320 1.598109 2.461205 0.000000 2.957871 1.594700 2.581494 2.485262 0.000000 7.808020 7.840971 6.732207 9.138927 8.191057 0.000000 3.480097 2.689777 1.386137 3.811755 3.384925 5.347702 0.000000 3.862359 3.258806 2.423749 4.627199 3.379655 4.826086 1.393903 0.000000 4.279359 3.772374 2.367427 4.666323 4.713775 4.824322 1.391903 2.433092 0.000000 4.895280 4.591028 3.677171 5.974665 4.716881 3.500014 2.397401 1.388037 2.799285 0.000000 5.234731 4.970872 3.641435 6.006001 5.750193 3.500261 2.398545 2.803939 1.387320 2.434515 0.000000 5.496421 5.303734 4.149010 6.561030 5.751032 2.583484 2.764220 2.416059 2.413322 1.402940 1.403595 0.000000 3.613882 2.670615 3.100175 1.454574 3.888163 9.558889 4.366410 5.455416 4.831649 6.700881 6.204497 7.021052 0.000000 4.352234 2.674562 3.077146 2.995468 1.459749 8.619373 3.906312 3.877917 5.202961 5.172735 6.228301 6.216018 4.382486 0.000000 6.748734 6.700844 5.576021 7.984639 7.086183 1.156295 4.191409 3.718542 3.716882 2.448774 2.449744 1.427190 8.419626 7.528855 0.000000 3.778798 3.052731 2.675843 4.454003 2.685780 5.644614 2.155343 1.082788 3.411154 2.150613 3.886636 3.402021 5.518516 3.160292 4.596575 0.000000 4.484026 3.943297 2.568723 4.506400 5.111423 5.652791 2.142845 3.404475 1.082743 3.881696 2.157466 3.404769 4.353148 5.576513 4.603601 4.291217 0.000000 5.513835 5.290223 4.563446 6.734702 5.151099 3.483684 3.382907 2.145843 3.882198 1.082933 3.414752 2.159155 7.583426 5.560219 2.671698 2.479989 4.964628 0.000000 6.038366 5.865346 4.512162 6.783125 6.757746 3.484826 3.384140 3.886898 2.146999 3.415044 1.082980 2.160338 6.794061 7.226124 2.673934 4.969611 2.493709 4.308348 0.000000 3.967356 2.956402 2.776127 2.096141 4.272004 8.936961 3.909646 5.156246 4.123679 6.302681 5.490512 6.443966 1.091331 4.661963 7.814031 5.410955 3.496306 7.263974 5.983931 0.000000 4.575430 3.535727 3.989069 2.037030 4.498608 10.542557 5.308919 6.374346 5.780763 7.651143 7.164425 7.995184 1.087998 4.758082 9.400058 6.366555 5.253400 8.516938 7.730886 1.787874 0.000000 3.248646 2.944105 3.613458 2.097309 4.294173 9.732242 4.734705 5.791415 5.125050 6.976473 6.435811 7.255226 1.091433 5.063431 8.615833 5.880312 4.641058 7.848828 6.982141 1.795101 1.786578 0.000000 4.974496 3.532635 3.999165 3.991968 2.039681 8.895253 4.620948 4.284635 5.967638 5.454697 6.856526 6.639414 5.413701 1.087958 7.860530 3.381021 6.462023 5.636847 7.894327 5.738258 5.763732 6.033867 0.000000 4.754918 3.007479 3.543168 2.728293 2.096647 9.554108 4.609304 4.811042 5.807668 6.141729 6.949890 7.093120 4.040017 1.090351 8.443538 4.185785 6.003854 6.599763 7.892037 4.443367 4.176312 4.805320 1.789048 0.000000 4.679537 2.904191 2.676899 3.294482 2.103379 7.923900 3.341335 3.364409 4.552456 4.595349 5.524192 5.542202 4.513804 1.091270 6.839827 2.833164 4.953640 5.053307 6.494564 4.533890 4.948248 5.292541 1.787496 1.793867 0.000000 C9H10NO3PS 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 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6225,-.7044,2.0286;-1.8864,.0665,.2724;-.6799,-.2185,-.806;-3.126,-.4127,-.6151;-2.0801,1.6492,.2965;5.9545,.056,.3037;.6748,-.1386,-.5235;1.2282,1.0009,.0581;1.4604,-1.2265,-.893;2.5984,1.0487,.2751;2.8307,-1.1777,-.6819;3.4036,-.0392,-.0941;-3.3353,-1.8115,-.9548;-2.2393,2.4316,-.9255;4.8127,.0137,.1265;.5988,1.8384,.3317;.9916,-2.0947,-1.3388;3.0456,1.9255,.7267;3.4557,-2.0162,-.9636;-2.4974,-2.1814,-1.5481;-4.2515,-1.8359,-1.541;-3.4551,-2.4044,-.0463;-2.2077,3.4722,-.6095;-3.2004,2.203,-1.387;-1.4215,2.2225,-1.6171; 1.0275219 0.2472936 0.2380829 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= 406 RedAO= T EigKep= 1.54D-06 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1369.25989437470 -1369.25989437 1 1.365628220098e+03 -5.675027329065e+03 1.716808916512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324258358 LenY= 11324080676 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7710 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3450745676. 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= 82621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.77D-14 1.28D-09 XBig12= 2.38D+02 8.02D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.77D-14 1.28D-09 XBig12= 6.04D+01 1.85D+00. 75 vectors produced by pass 2 Test12= 2.77D-14 1.28D-09 XBig12= 1.86D+00 2.84D-01. 75 vectors produced by pass 3 Test12= 2.77D-14 1.28D-09 XBig12= 8.00D-03 1.18D-02. 75 vectors produced by pass 4 Test12= 2.77D-14 1.28D-09 XBig12= 2.52D-05 6.21D-04. 68 vectors produced by pass 5 Test12= 2.77D-14 1.28D-09 XBig12= 6.68D-08 2.75D-05. 28 vectors produced by pass 6 Test12= 2.77D-14 1.28D-09 XBig12= 1.35D-10 1.57D-06. 3 vectors produced by pass 7 Test12= 2.77D-14 1.28D-09 XBig12= 2.21D-13 6.51D-08. 1 vectors produced by pass 8 Test12= 2.77D-14 1.28D-09 XBig12= 3.32D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 475 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.478 0.900 199.856 14.198 8.931 175.964 307.106 -1.692 226.858 23.018 10.237 208.285 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7797.600S 2024-09-10T08:39:25.000 -88.82045 -77.21799 -19.18411 -19.17249 -19.17208 -14.32528 -10.26702 -10.23018 -10.22988 -10.22732 -10.22566 -10.20606 -10.20585 -10.19698 -10.19566 -7.90843 -6.69807 -5.87301 -5.86500 -5.86484 -4.86079 -4.86002 -4.85805 -1.11930 -1.06925 -1.05306 -0.92837 -0.88663 -0.79778 -0.77923 -0.76849 -0.71615 -0.70499 -0.67527 -0.64515 -0.59888 -0.57063 -0.55301 -0.53467 -0.50647 -0.49508 -0.47633 -0.46987 -0.46721 -0.46080 -0.45262 -0.44732 -0.42271 -0.41451 -0.40574 -0.39691 -0.38541 -0.37559 -0.36331 -0.35536 -0.35187 -0.35017 -0.33968 -0.32812 -0.28394 -0.27041 -0.26037 -0.25824 -0.06192 -0.03779 -0.00322 0.00628 0.01005 0.01366 0.01631 0.02797 0.03086 0.03139 0.03381 0.04071 0.04404 0.04900 0.05204 0.05717 0.05908 0.05985 0.06647 0.07178 0.08240 0.08333 0.08668 0.08873 0.09246 0.10020 0.10166 0.10652 0.11334 0.11619 0.11951 0.12621 0.12775 0.13532 0.13920 0.14307 0.14693 0.15205 0.15315 0.15800 0.16039 0.16904 0.17452 0.17831 0.18169 0.18595 0.19040 0.19824 0.20163 0.20391 0.20967 0.21587 0.21734 0.22072 0.22537 0.22878 0.23191 0.23513 0.23767 0.24313 0.24531 0.25182 0.25329 0.25906 0.26155 0.27137 0.27846 0.28059 0.28938 0.29164 0.29532 0.30079 0.30406 0.30798 0.31525 0.31950 0.32173 0.32847 0.33253 0.33768 0.34008 0.34647 0.35366 0.36507 0.37502 0.38108 0.38151 0.38987 0.40782 0.41336 0.44142 0.44701 0.45672 0.46828 0.47840 0.49035 0.50170 0.50924 0.52237 0.52939 0.53766 0.54936 0.55491 0.56770 0.57352 0.58037 0.59463 0.60171 0.61038 0.61765 0.62830 0.63350 0.64050 0.64913 0.65567 0.66276 0.66759 0.67378 0.68598 0.69173 0.69472 0.70816 0.71765 0.72065 0.73448 0.73526 0.75262 0.75613 0.77295 0.78939 0.81236 0.82927 0.84400 0.84883 0.85380 0.86029 0.86618 0.87059 0.88546 0.89219 0.89718 0.89989 0.92413 0.93279 0.94555 0.95040 0.96110 0.97941 0.98316 0.99174 0.99959 1.00927 1.01569 1.02591 1.03083 1.05313 1.06241 1.07529 1.08459 1.09317 1.10210 1.10892 1.12629 1.14049 1.15166 1.19681 1.21432 1.24409 1.25560 1.26504 1.27750 1.28617 1.30872 1.32153 1.32376 1.36645 1.37919 1.41320 1.44365 1.45283 1.46037 1.48375 1.49449 1.51738 1.52024 1.53699 1.55327 1.55956 1.56834 1.57304 1.59169 1.59752 1.60665 1.61273 1.62113 1.64857 1.66651 1.67836 1.68897 1.68937 1.69633 1.71500 1.72875 1.73521 1.73839 1.75183 1.75683 1.76559 1.77972 1.80889 1.81446 1.84629 1.86811 1.89981 1.90230 1.91265 1.93300 1.94778 1.95419 1.97136 1.98545 1.99424 2.00939 2.04055 2.05805 2.06694 2.08375 2.08515 2.09348 2.11357 2.13917 2.15592 2.16964 2.20095 2.21020 2.25807 2.32714 2.34829 2.39228 2.39972 2.43276 2.44345 2.49161 2.49433 2.51172 2.51321 2.54313 2.56680 2.58511 2.60524 2.61424 2.62775 2.63129 2.64674 2.67078 2.69293 2.70409 2.72981 2.76112 2.76211 2.77398 2.77823 2.79576 2.79912 2.81663 2.84740 2.85427 2.88248 2.90544 2.91802 2.93679 2.95016 2.95966 2.97197 2.98627 3.00879 3.02846 3.03807 3.05825 3.06585 3.07789 3.09169 3.09884 3.11332 3.16309 3.19775 3.20352 3.27873 3.33861 3.40908 3.42258 3.42879 3.49156 3.56634 3.62494 3.64478 3.78208 3.78884 3.80548 3.81227 3.96558 3.97557 3.98171 4.00671 4.03604 4.04607 4.13678 4.14591 4.22689 4.60379 4.82321 5.00967 5.02976 5.04983 5.07447 5.09237 5.22501 5.43873 5.46424 5.66985 7.21809 7.98636 13.92517 13.95920 14.02914 17.35838 17.37451 17.48756 23.57785 23.89980 23.90775 23.91342 23.93156 24.01891 24.09116 24.16769 24.45113 35.88509 49.88075 49.88699 49.93102 163.33229 189.18721 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 S P O O O N C C C C C C C C C H H H H H H H H H H -0.229311 0.187160 -0.186923 -0.228235 -0.100868 -0.287589 -0.442174 1.178708 -0.313852 -1.058937 -0.548433 2.269567 -0.283500 -0.374823 -1.475685 0.196203 0.175822 0.179993 0.180696 0.193791 0.188938 0.198300 0.189633 0.195724 0.195794 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 S P O O O N C C C C C C C C C -0.229311 0.187160 -0.186923 -0.228235 -0.100868 -0.287589 -0.442174 1.374910 -0.138029 -0.878943 -0.367737 2.269567 0.297530 0.206328 -1.475685 0.00000 -2.32470511e+00 1.53141767e-01 -2.37144778e+00 2.83478381e+02 8.99512903e-01 1.99855811e+02 1.41980229e+01 8.93146613e+00 1.75964498e+02 -8.7575 -0.0019 -0.0017 -0.0013 4.9468 8.6356 21.9219 33.3397 51.8343 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0119 32.9079 51.7200 75.2285 80.2306 106.1986 113.3162 124.8735 142.9054 180.4047 184.4272 233.1211 271.5284 297.0617 342.4543 353.6496 417.2865 422.9149 443.8916 475.4893 509.2764 571.8719 576.1675 592.7994 659.0822 681.0230 734.1100 789.7556 794.9813 805.9812 837.4634 862.4153 895.5382 975.0977 992.1861 1006.4803 1030.9997 1035.7443 1137.4449 1165.0830 1169.9872 1188.0877 1191.9604 1194.4164 1220.2001 1230.4881 1323.2122 1328.4258 1439.1036 1470.3234 1472.9796 1479.4670 1480.6580 1483.6485 1484.2330 1527.1588 1608.1548 1636.9758 2321.6699 3046.9211 3052.5355 3129.9698 3138.2192 3159.8552 3162.8256 3194.5509 3196.5449 3207.3469 3209.2984 4.2269 5.6021 4.1975 2.0219 1.6840 4.3567 1.6896 1.6963 5.0268 4.9703 4.8090 8.0267 7.6307 6.8138 7.0997 7.6843 2.9603 8.7063 7.5934 6.9522 6.7213 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-0.000003243 -0.000014359 0.000001750 -0.000003314 -0.000005029 -0.000001270 -0.000002289 0.000015511 0.000006242 0.000000896 0.000004872 -0.000006412 0.000000016 0.000002410 -0.000001835 -0.000002769 0.000003297 -0.000000308 0.000002057 0.000006190 0.000002096 -0.000006530 0.000007225 0.000003013 0.000001095 0.000009752 0.000000697 0.000004877 -0.000000917 -0.000001327 0.000006812 -0.000011873 -0.000007897 -0.000004183 0.000008133 0.000001875 0.000001603 -0.000002678 0.000001256 -0.000001724 0.000005690 -0.000002197 -0.000000209 0.000004061 0.000000069 -0.000003163 0.000011165 0.000001743 -0.000001673 -0.000002541 0.000001435 0.000000148 -0.000007022 -0.000000984 0.000001354 -0.000004711 0.000001740 0.000000401 -0.000010274 0.000003800 0.000001157 -0.000011045 0.000005041 -0.000001951 -0.000006998 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6144,-.842,1.9834;-1.8939,.0617,.2941;-.694,-.1332,-.8113;-3.1379,-.3528,-.6195;-2.0937,1.6368,.4424;5.947,.0843,.2712;.6623,-.0694,-.5327;1.2154,1.024,.1319;1.4496,-1.1218,-.9908;2.5868,1.061,.3427;2.8212,-1.0833,-.7859;3.3938,.0088,-.1154;-3.344,-1.722,-1.0653;-2.2648,2.511,-.7141;4.8041,.0507,.0991;.5846,1.8349,.474;.9812,-1.9549,-1.4995;3.0337,1.9022,.8579;3.4475,-1.8945,-1.1361;-2.5088,-2.0409,-1.6912;-4.2643,-1.7049,-1.6454;-3.4549,-2.3841,-.2048;-2.235,3.524,-.3184;-3.2282,2.3146,-1.1853;-1.4511,2.3599,-1.4253; Gaussian 16 10-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C9H10NO3PS)] 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 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6144,-.842,1.9834;-1.8939,.0617,.2941;-.694,-.1332,-.8113;-3.1379,-.3528,-.6195;-2.0937,1.6368,.4424;5.947,.0843,.2712;.6623,-.0694,-.5327;1.2154,1.024,.1319;1.4496,-1.1218,-.9908;2.5868,1.061,.3427;2.8212,-1.0833,-.7859;3.3938,.0088,-.1154;-3.344,-1.722,-1.0653;-2.2648,2.511,-.7141;4.8041,.0507,.0991;.5846,1.8349,.474;.9812,-1.9549,-1.4995;3.0337,1.9022,.8579;3.4475,-1.8945,-1.1361;-2.5088,-2.0409,-1.6912;-4.2643,-1.7049,-1.6454;-3.4549,-2.3841,-.2048;-2.235,3.524,-.3184;-3.2282,2.3146,-1.1853;-1.4511,2.3599,-1.4253; oldchk=opt-b3lyp-pople.chk #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 Cyanophos CONF15 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 421 A 406 A 406 648 421 63 63 1223.3508189662 25 25 25 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 -0.0244755346 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.936071 0.000000 3.026518 1.643047 0.000000 3.055320 1.598109 2.461205 0.000000 2.957871 1.594700 2.581494 2.485262 0.000000 7.808020 7.840971 6.732207 9.138927 8.191057 0.000000 3.480097 2.689777 1.386137 3.811755 3.384925 5.347702 0.000000 3.862359 3.258806 2.423749 4.627199 3.379655 4.826086 1.393903 0.000000 4.279359 3.772374 2.367427 4.666323 4.713775 4.824322 1.391903 2.433092 0.000000 4.895280 4.591028 3.677171 5.974665 4.716881 3.500014 2.397401 1.388037 2.799285 0.000000 5.234731 4.970872 3.641435 6.006001 5.750193 3.500261 2.398545 2.803939 1.387320 2.434515 0.000000 5.496421 5.303734 4.149010 6.561030 5.751032 2.583484 2.764220 2.416059 2.413322 1.402940 1.403595 0.000000 3.613882 2.670615 3.100175 1.454574 3.888163 9.558889 4.366410 5.455416 4.831649 6.700881 6.204497 7.021052 0.000000 4.352234 2.674562 3.077146 2.995468 1.459749 8.619373 3.906312 3.877917 5.202961 5.172735 6.228301 6.216018 4.382486 0.000000 6.748734 6.700844 5.576021 7.984639 7.086183 1.156295 4.191409 3.718542 3.716882 2.448774 2.449744 1.427190 8.419626 7.528855 0.000000 3.778798 3.052731 2.675843 4.454003 2.685780 5.644614 2.155343 1.082788 3.411154 2.150613 3.886636 3.402021 5.518516 3.160292 4.596575 0.000000 4.484026 3.943297 2.568723 4.506400 5.111423 5.652791 2.142845 3.404475 1.082743 3.881696 2.157466 3.404769 4.353148 5.576513 4.603601 4.291217 0.000000 5.513835 5.290223 4.563446 6.734702 5.151099 3.483684 3.382907 2.145843 3.882198 1.082933 3.414752 2.159155 7.583426 5.560219 2.671698 2.479989 4.964628 0.000000 6.038366 5.865346 4.512162 6.783125 6.757746 3.484826 3.384140 3.886898 2.146999 3.415044 1.082980 2.160338 6.794061 7.226124 2.673934 4.969611 2.493709 4.308348 0.000000 3.967356 2.956402 2.776127 2.096141 4.272004 8.936961 3.909646 5.156246 4.123679 6.302681 5.490512 6.443966 1.091331 4.661963 7.814031 5.410955 3.496306 7.263974 5.983931 0.000000 4.575430 3.535727 3.989069 2.037030 4.498608 10.542557 5.308919 6.374346 5.780763 7.651143 7.164425 7.995184 1.087998 4.758082 9.400058 6.366555 5.253400 8.516938 7.730886 1.787874 0.000000 3.248646 2.944105 3.613458 2.097309 4.294173 9.732242 4.734705 5.791415 5.125050 6.976473 6.435811 7.255226 1.091433 5.063431 8.615833 5.880312 4.641058 7.848828 6.982141 1.795101 1.786578 0.000000 4.974496 3.532635 3.999165 3.991968 2.039681 8.895253 4.620948 4.284635 5.967638 5.454697 6.856526 6.639414 5.413701 1.087958 7.860530 3.381021 6.462023 5.636847 7.894327 5.738258 5.763732 6.033867 0.000000 4.754918 3.007479 3.543168 2.728293 2.096647 9.554108 4.609304 4.811042 5.807668 6.141729 6.949890 7.093120 4.040017 1.090351 8.443538 4.185785 6.003854 6.599763 7.892037 4.443367 4.176312 4.805320 1.789048 0.000000 4.679537 2.904191 2.676899 3.294482 2.103379 7.923900 3.341335 3.364409 4.552456 4.595349 5.524192 5.542202 4.513804 1.091270 6.839827 2.833164 4.953640 5.053307 6.494564 4.533890 4.948248 5.292541 1.787496 1.793867 0.000000 C9H10NO3PS 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 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6225,-.7044,2.0286;-1.8864,.0665,.2724;-.6799,-.2185,-.806;-3.126,-.4127,-.6151;-2.0801,1.6492,.2965;5.9545,.056,.3037;.6748,-.1386,-.5235;1.2282,1.0009,.0581;1.4604,-1.2265,-.893;2.5984,1.0487,.2751;2.8307,-1.1777,-.6819;3.4036,-.0392,-.0941;-3.3353,-1.8115,-.9548;-2.2393,2.4316,-.9255;4.8127,.0137,.1265;.5988,1.8384,.3317;.9916,-2.0947,-1.3388;3.0456,1.9255,.7267;3.4557,-2.0162,-.9636;-2.4974,-2.1814,-1.5481;-4.2515,-1.8359,-1.541;-3.4551,-2.4044,-.0463;-2.2077,3.4722,-.6095;-3.2004,2.203,-1.387;-1.4215,2.2225,-1.6171; 1.0275219 0.2472936 0.2380829 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= 406 RedAO= T EigKep= 1.54D-06 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1369.25989437471 -1369.25989437 1 1.365628220259e+03 -5.675027329416e+03 1.716808916702e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324258358 LenY= 11324080676 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. PT124.600S 2024-09-10T08:39:42.000 -88.82045 -77.21799 -19.18411 -19.17249 -19.17208 -14.32528 -10.26702 -10.23018 -10.22988 -10.22732 -10.22566 -10.20606 -10.20585 -10.19698 -10.19566 -7.90843 -6.69807 -5.87301 -5.86500 -5.86484 -4.86079 -4.86002 -4.85805 -1.11930 -1.06925 -1.05306 -0.92837 -0.88663 -0.79778 -0.77923 -0.76849 -0.71615 -0.70499 -0.67527 -0.64515 -0.59888 -0.57063 -0.55301 -0.53467 -0.50647 -0.49508 -0.47633 -0.46987 -0.46721 -0.46080 -0.45262 -0.44732 -0.42271 -0.41451 -0.40574 -0.39691 -0.38541 -0.37559 -0.36331 -0.35536 -0.35187 -0.35017 -0.33968 -0.32812 -0.28394 -0.27041 -0.26037 -0.25824 -0.06192 -0.03779 -0.00322 0.00628 0.01005 0.01366 0.01631 0.02797 0.03086 0.03139 0.03381 0.04071 0.04404 0.04900 0.05204 0.05717 0.05908 0.05985 0.06647 0.07178 0.08240 0.08333 0.08668 0.08873 0.09246 0.10020 0.10166 0.10652 0.11334 0.11619 0.11951 0.12621 0.12775 0.13532 0.13920 0.14307 0.14693 0.15205 0.15315 0.15800 0.16039 0.16904 0.17452 0.17831 0.18169 0.18595 0.19040 0.19824 0.20163 0.20391 0.20967 0.21587 0.21734 0.22072 0.22537 0.22878 0.23191 0.23513 0.23767 0.24313 0.24531 0.25182 0.25329 0.25906 0.26155 0.27137 0.27846 0.28059 0.28938 0.29164 0.29532 0.30079 0.30406 0.30798 0.31525 0.31950 0.32173 0.32847 0.33253 0.33768 0.34008 0.34647 0.35366 0.36507 0.37502 0.38108 0.38151 0.38987 0.40782 0.41336 0.44142 0.44701 0.45672 0.46828 0.47840 0.49035 0.50170 0.50924 0.52237 0.52939 0.53766 0.54936 0.55491 0.56770 0.57352 0.58037 0.59463 0.60171 0.61038 0.61765 0.62830 0.63350 0.64050 0.64913 0.65567 0.66276 0.66759 0.67378 0.68598 0.69173 0.69472 0.70816 0.71765 0.72065 0.73448 0.73526 0.75262 0.75613 0.77295 0.78939 0.81236 0.82927 0.84400 0.84883 0.85380 0.86029 0.86618 0.87059 0.88546 0.89219 0.89718 0.89989 0.92413 0.93279 0.94555 0.95040 0.96110 0.97941 0.98316 0.99174 0.99959 1.00927 1.01569 1.02591 1.03083 1.05313 1.06241 1.07529 1.08459 1.09317 1.10210 1.10892 1.12629 1.14049 1.15166 1.19681 1.21432 1.24409 1.25560 1.26504 1.27750 1.28617 1.30872 1.32153 1.32376 1.36645 1.37919 1.41320 1.44365 1.45283 1.46037 1.48375 1.49449 1.51738 1.52024 1.53699 1.55327 1.55956 1.56834 1.57304 1.59169 1.59752 1.60665 1.61273 1.62113 1.64857 1.66651 1.67836 1.68897 1.68937 1.69633 1.71500 1.72875 1.73521 1.73839 1.75183 1.75683 1.76559 1.77972 1.80889 1.81446 1.84629 1.86811 1.89981 1.90230 1.91265 1.93300 1.94778 1.95419 1.97136 1.98545 1.99424 2.00939 2.04055 2.05805 2.06694 2.08375 2.08515 2.09348 2.11357 2.13917 2.15592 2.16964 2.20095 2.21020 2.25807 2.32714 2.34829 2.39228 2.39972 2.43276 2.44345 2.49161 2.49433 2.51172 2.51321 2.54313 2.56680 2.58511 2.60524 2.61424 2.62775 2.63129 2.64674 2.67078 2.69293 2.70409 2.72981 2.76112 2.76211 2.77398 2.77823 2.79576 2.79912 2.81663 2.84740 2.85427 2.88248 2.90544 2.91802 2.93679 2.95016 2.95966 2.97197 2.98627 3.00879 3.02846 3.03807 3.05825 3.06585 3.07789 3.09169 3.09884 3.11332 3.16309 3.19775 3.20352 3.27873 3.33861 3.40908 3.42258 3.42879 3.49156 3.56634 3.62494 3.64478 3.78208 3.78884 3.80548 3.81227 3.96558 3.97557 3.98171 4.00671 4.03604 4.04607 4.13678 4.14591 4.22689 4.60379 4.82321 5.00967 5.02976 5.04983 5.07447 5.09237 5.22501 5.43873 5.46424 5.66985 7.21809 7.98636 13.92517 13.95920 14.02914 17.35838 17.37451 17.48756 23.57785 23.89980 23.90775 23.91342 23.93156 24.01891 24.09116 24.16769 24.45113 35.88509 49.88075 49.88699 49.93102 163.33229 189.18721 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 S P O O O N C C C C C C C C C H H H H H H H H H H -0.229311 0.187160 -0.186923 -0.228235 -0.100868 -0.287589 -0.442174 1.178707 -0.313852 -1.058937 -0.548433 2.269567 -0.283500 -0.374823 -1.475685 0.196203 0.175822 0.179993 0.180696 0.193791 0.188938 0.198300 0.189633 0.195724 0.195794 -0.00000 -5.9088 0.3892 -6.0276 8.4497 -142.5091 -85.2759 -108.2771 0.4033 7.3836 3.6874 -30.4884 26.7448 3.7436 0.4033 7.3836 3.6874 -404.2351 15.8184 -23.4771 -26.2897 -22.1701 -58.0669 -10.4222 0.6348 -24.0262 8.1896 -7131.3696 -778.8264 -680.3648 10.6498 -40.5603 -30.3456 16.6031 52.3146 4.8882 -827.3753 -937.5514 -242.5628 41.0924 44.3070 -4.2148 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-10T00:00:00.000 0 Wavefunction Cyanophos CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1369.2598944 RMSD=5.919e-09 Dipole=-2.34214,0.3262038,-2.3365451 Quadrupole=-22.589726,19.3547635,3.2349625,-0.2900669,5.6538896,4.0587297 PG=C01 [X(C9H10N1O3P1S1)] 0 -1.6144300628 -0.8419774391 1.9833963474 0 -1.8938753522 0.0616805235 0.2941113774 0 -0.6940074455 -0.1332316464 -0.8112973155 0 -3.1378780908 -0.3528250887 -0.6194509996 0 -2.093730377 1.6368441512 0.4423857263 0 5.9470298231 0.0843274961 0.2712460553 0 0.6623311235 -0.0693622643 -0.5326523206 0 1.2153660806 1.0240299849 0.131886199 0 1.4496409668 -1.1217882854 -0.9908416017 0 2.5868079534 1.0610104761 0.3426636803 0 2.8212080886 -1.0833201107 -0.7859492873 0 3.3937605453 0.0087512695 -0.1153962405 0 -3.3440087098 -1.7219666912 -1.0652626773 0 -2.2647842326 2.5110151156 -0.714088221 0 4.8041202546 0.0507240288 0.0990654951 0 0.5845526481 1.8348703753 0.4740011337 0 0.9811551232 -1.9549049444 -1.4995362869 0 3.0337226825 1.9021642084 0.8579030169 0 3.4474918464 -1.8945170589 -1.1360543022 0 -2.5088348867 -2.0408637792 -1.6911956499 0 -4.2642651871 -1.704912462 -1.6454153672 0 -3.4549183802 -2.3841361762 -0.2047648953 0 -2.2350364561 3.5240383308 -0.3184223439 0 -3.2282184714 2.3146054144 -1.1853441269 0 -1.4510544838 2.3598835717 -1.4253363955 Gaussian 16 10-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C9H10NO3PS)] 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 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6144,-.842,1.9834;-1.8939,.0617,.2941;-.694,-.1332,-.8113;-3.1379,-.3528,-.6195;-2.0937,1.6368,.4424;5.947,.0843,.2712;.6623,-.0694,-.5327;1.2154,1.024,.1319;1.4496,-1.1218,-.9908;2.5868,1.061,.3427;2.8212,-1.0833,-.7859;3.3938,.0088,-.1154;-3.344,-1.722,-1.0653;-2.2648,2.511,-.7141;4.8041,.0507,.0991;.5846,1.8349,.474;.9812,-1.9549,-1.4995;3.0337,1.9022,.8579;3.4475,-1.8945,-1.1361;-2.5088,-2.0409,-1.6912;-4.2643,-1.7049,-1.6454;-3.4549,-2.3841,-.2048;-2.235,3.524,-.3184;-3.2282,2.3146,-1.1853;-1.4511,2.3599,-1.4253; oldchk=opt-b3lyp-pople.chk #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 Cyanophos CONF15 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 421 A 406 A 406 648 421 63 63 1223.3508189662 25 25 25 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 -0.0244755346 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.936071 0.000000 3.026518 1.643047 0.000000 3.055320 1.598109 2.461205 0.000000 2.957871 1.594700 2.581494 2.485262 0.000000 7.808020 7.840971 6.732207 9.138927 8.191057 0.000000 3.480097 2.689777 1.386137 3.811755 3.384925 5.347702 0.000000 3.862359 3.258806 2.423749 4.627199 3.379655 4.826086 1.393903 0.000000 4.279359 3.772374 2.367427 4.666323 4.713775 4.824322 1.391903 2.433092 0.000000 4.895280 4.591028 3.677171 5.974665 4.716881 3.500014 2.397401 1.388037 2.799285 0.000000 5.234731 4.970872 3.641435 6.006001 5.750193 3.500261 2.398545 2.803939 1.387320 2.434515 0.000000 5.496421 5.303734 4.149010 6.561030 5.751032 2.583484 2.764220 2.416059 2.413322 1.402940 1.403595 0.000000 3.613882 2.670615 3.100175 1.454574 3.888163 9.558889 4.366410 5.455416 4.831649 6.700881 6.204497 7.021052 0.000000 4.352234 2.674562 3.077146 2.995468 1.459749 8.619373 3.906312 3.877917 5.202961 5.172735 6.228301 6.216018 4.382486 0.000000 6.748734 6.700844 5.576021 7.984639 7.086183 1.156295 4.191409 3.718542 3.716882 2.448774 2.449744 1.427190 8.419626 7.528855 0.000000 3.778798 3.052731 2.675843 4.454003 2.685780 5.644614 2.155343 1.082788 3.411154 2.150613 3.886636 3.402021 5.518516 3.160292 4.596575 0.000000 4.484026 3.943297 2.568723 4.506400 5.111423 5.652791 2.142845 3.404475 1.082743 3.881696 2.157466 3.404769 4.353148 5.576513 4.603601 4.291217 0.000000 5.513835 5.290223 4.563446 6.734702 5.151099 3.483684 3.382907 2.145843 3.882198 1.082933 3.414752 2.159155 7.583426 5.560219 2.671698 2.479989 4.964628 0.000000 6.038366 5.865346 4.512162 6.783125 6.757746 3.484826 3.384140 3.886898 2.146999 3.415044 1.082980 2.160338 6.794061 7.226124 2.673934 4.969611 2.493709 4.308348 0.000000 3.967356 2.956402 2.776127 2.096141 4.272004 8.936961 3.909646 5.156246 4.123679 6.302681 5.490512 6.443966 1.091331 4.661963 7.814031 5.410955 3.496306 7.263974 5.983931 0.000000 4.575430 3.535727 3.989069 2.037030 4.498608 10.542557 5.308919 6.374346 5.780763 7.651143 7.164425 7.995184 1.087998 4.758082 9.400058 6.366555 5.253400 8.516938 7.730886 1.787874 0.000000 3.248646 2.944105 3.613458 2.097309 4.294173 9.732242 4.734705 5.791415 5.125050 6.976473 6.435811 7.255226 1.091433 5.063431 8.615833 5.880312 4.641058 7.848828 6.982141 1.795101 1.786578 0.000000 4.974496 3.532635 3.999165 3.991968 2.039681 8.895253 4.620948 4.284635 5.967638 5.454697 6.856526 6.639414 5.413701 1.087958 7.860530 3.381021 6.462023 5.636847 7.894327 5.738258 5.763732 6.033867 0.000000 4.754918 3.007479 3.543168 2.728293 2.096647 9.554108 4.609304 4.811042 5.807668 6.141729 6.949890 7.093120 4.040017 1.090351 8.443538 4.185785 6.003854 6.599763 7.892037 4.443367 4.176312 4.805320 1.789048 0.000000 4.679537 2.904191 2.676899 3.294482 2.103379 7.923900 3.341335 3.364409 4.552456 4.595349 5.524192 5.542202 4.513804 1.091270 6.839827 2.833164 4.953640 5.053307 6.494564 4.533890 4.948248 5.292541 1.787496 1.793867 0.000000 C9H10NO3PS 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 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6225,-.7044,2.0286;-1.8864,.0665,.2724;-.6799,-.2185,-.806;-3.126,-.4127,-.6151;-2.0801,1.6492,.2965;5.9545,.056,.3037;.6748,-.1386,-.5235;1.2282,1.0009,.0581;1.4604,-1.2265,-.893;2.5984,1.0487,.2751;2.8307,-1.1777,-.6819;3.4036,-.0392,-.0941;-3.3353,-1.8115,-.9548;-2.2393,2.4316,-.9255;4.8127,.0137,.1265;.5988,1.8384,.3317;.9916,-2.0947,-1.3388;3.0456,1.9255,.7267;3.4557,-2.0162,-.9636;-2.4974,-2.1814,-1.5481;-4.2515,-1.8359,-1.541;-3.4551,-2.4044,-.0463;-2.2077,3.4722,-.6095;-3.2004,2.203,-1.387;-1.4215,2.2225,-1.6171; 1.0275219 0.2472936 0.2380829 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= 406 RedAO= T EigKep= 1.54D-06 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 419 419 419 419 419 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1369.25989437471 -1369.25989437 1 1.365628220259e+03 -5.675027329416e+03 1.716808916702e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324258358 LenY= 11324080676 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 4.7314 262.05 0.0473 0.000 62 64 0.49310 63 64 0.49428 -1369.08601972 2 Singlet-A 4.7768 259.56 0.0555 0.000 61 64 -0.18207 62 64 0.47938 63 64 -0.46621 3 Singlet-A 4.9962 248.16 0.0096 0.000 60 64 0.48837 61 65 -0.26480 62 64 -0.13207 63 65 0.38735 4 Singlet-A 5.2514 236.10 0.4105 0.000 60 64 0.10457 60 65 0.13920 61 64 0.65189 63 64 -0.14805 5 Singlet-A 5.3742 230.70 0.0275 0.000 61 65 0.15611 62 65 0.58114 63 65 0.34896 6 Singlet-A 5.4764 226.40 0.0537 0.000 60 64 -0.18954 61 65 0.36789 62 65 -0.37464 63 65 0.42125 7 Singlet-A 6.0372 205.37 0.0425 0.000 61 65 0.10113 61 66 0.13008 62 66 0.31123 62 67 0.13993 63 66 0.53774 63 67 0.19591 8 Singlet-A 6.0634 204.48 0.0406 0.000 60 64 -0.19651 61 65 -0.23234 61 66 -0.10452 62 66 0.52075 62 67 0.20973 63 66 -0.22821 9 Singlet-A 6.1203 202.58 0.3828 0.000 60 64 0.38538 61 65 0.43134 62 66 0.19907 63 65 -0.17538 63 66 -0.22584 10 Singlet-A 6.4303 192.81 0.0252 0.000 56 64 0.17158 58 64 -0.10216 59 64 0.11159 60 65 0.11928 61 66 0.16235 61 69 0.22822 61 70 0.30285 63 66 -0.11208 63 67 0.20975 63 69 -0.25601 63 70 -0.30199 PT5001.700S 2024-09-10T08:50:18.000 -88.82045 -77.21799 -19.18411 -19.17249 -19.17208 -14.32528 -10.26702 -10.23018 -10.22988 -10.22732 -10.22566 -10.20606 -10.20585 -10.19698 -10.19566 -7.90843 -6.69807 -5.87301 -5.86500 -5.86484 -4.86079 -4.86002 -4.85805 -1.11930 -1.06925 -1.05306 -0.92837 -0.88663 -0.79778 -0.77923 -0.76849 -0.71615 -0.70499 -0.67527 -0.64515 -0.59888 -0.57063 -0.55301 -0.53467 -0.50647 -0.49508 -0.47633 -0.46987 -0.46721 -0.46080 -0.45262 -0.44732 -0.42271 -0.41451 -0.40574 -0.39691 -0.38541 -0.37559 -0.36331 -0.35536 -0.35187 -0.35017 -0.33968 -0.32812 -0.28394 -0.27041 -0.26037 -0.25824 -0.06192 -0.03779 -0.00322 0.00628 0.01005 0.01366 0.01631 0.02797 0.03086 0.03139 0.03381 0.04071 0.04404 0.04900 0.05204 0.05717 0.05908 0.05985 0.06647 0.07178 0.08240 0.08333 0.08668 0.08873 0.09246 0.10020 0.10166 0.10652 0.11334 0.11619 0.11951 0.12621 0.12775 0.13532 0.13920 0.14307 0.14693 0.15205 0.15315 0.15800 0.16039 0.16904 0.17452 0.17831 0.18169 0.18595 0.19040 0.19824 0.20163 0.20391 0.20967 0.21587 0.21734 0.22072 0.22537 0.22878 0.23191 0.23513 0.23767 0.24313 0.24531 0.25182 0.25329 0.25906 0.26155 0.27137 0.27846 0.28059 0.28938 0.29164 0.29532 0.30079 0.30406 0.30798 0.31525 0.31950 0.32173 0.32847 0.33253 0.33768 0.34008 0.34647 0.35366 0.36507 0.37502 0.38108 0.38151 0.38987 0.40782 0.41336 0.44142 0.44701 0.45672 0.46828 0.47840 0.49035 0.50170 0.50924 0.52237 0.52939 0.53766 0.54936 0.55491 0.56770 0.57352 0.58037 0.59463 0.60171 0.61038 0.61765 0.62830 0.63350 0.64050 0.64913 0.65567 0.66276 0.66759 0.67378 0.68598 0.69173 0.69472 0.70816 0.71765 0.72065 0.73448 0.73526 0.75262 0.75613 0.77295 0.78939 0.81236 0.82927 0.84400 0.84883 0.85380 0.86029 0.86618 0.87059 0.88546 0.89219 0.89718 0.89989 0.92413 0.93279 0.94555 0.95040 0.96110 0.97941 0.98316 0.99174 0.99959 1.00927 1.01569 1.02591 1.03083 1.05313 1.06241 1.07529 1.08459 1.09317 1.10210 1.10892 1.12629 1.14049 1.15166 1.19681 1.21432 1.24409 1.25560 1.26504 1.27750 1.28617 1.30872 1.32153 1.32376 1.36645 1.37919 1.41320 1.44365 1.45283 1.46037 1.48375 1.49449 1.51738 1.52024 1.53699 1.55327 1.55956 1.56834 1.57304 1.59169 1.59752 1.60665 1.61273 1.62113 1.64857 1.66651 1.67836 1.68897 1.68937 1.69633 1.71500 1.72875 1.73521 1.73839 1.75183 1.75683 1.76559 1.77972 1.80889 1.81446 1.84629 1.86811 1.89981 1.90230 1.91265 1.93300 1.94778 1.95419 1.97136 1.98545 1.99424 2.00939 2.04055 2.05805 2.06694 2.08375 2.08515 2.09348 2.11357 2.13917 2.15592 2.16964 2.20095 2.21020 2.25807 2.32714 2.34829 2.39228 2.39972 2.43276 2.44345 2.49161 2.49433 2.51172 2.51321 2.54313 2.56680 2.58511 2.60524 2.61424 2.62775 2.63129 2.64674 2.67078 2.69293 2.70409 2.72981 2.76112 2.76211 2.77398 2.77823 2.79576 2.79912 2.81663 2.84740 2.85427 2.88248 2.90544 2.91802 2.93679 2.95016 2.95966 2.97197 2.98627 3.00879 3.02846 3.03807 3.05825 3.06585 3.07789 3.09169 3.09884 3.11332 3.16309 3.19775 3.20352 3.27873 3.33861 3.40908 3.42258 3.42879 3.49156 3.56634 3.62494 3.64478 3.78208 3.78884 3.80548 3.81227 3.96558 3.97557 3.98171 4.00671 4.03604 4.04607 4.13678 4.14591 4.22689 4.60379 4.82321 5.00967 5.02976 5.04983 5.07447 5.09237 5.22501 5.43873 5.46424 5.66985 7.21809 7.98636 13.92517 13.95920 14.02914 17.35838 17.37451 17.48756 23.57785 23.89980 23.90775 23.91342 23.93156 24.01891 24.09116 24.16769 24.45113 35.88509 49.88075 49.88699 49.93102 163.33229 189.18721 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 S P O O O N C C C C C C C C C H H H H H H H H H H -0.229311 0.187160 -0.186923 -0.228235 -0.100868 -0.287589 -0.442174 1.178707 -0.313852 -1.058937 -0.548433 2.269567 -0.283500 -0.374823 -1.475685 0.196203 0.175822 0.179993 0.180696 0.193791 0.188938 0.198300 0.189633 0.195724 0.195794 -0.00000 -5.9088 0.3892 -6.0276 8.4497 -142.5091 -85.2759 -108.2771 0.4033 7.3836 3.6874 -30.4884 26.7448 3.7436 0.4033 7.3836 3.6874 -404.2351 15.8184 -23.4771 -26.2897 -22.1701 -58.0669 -10.4222 0.6348 -24.0262 8.1896 -7131.3696 -778.8264 -680.3648 10.6498 -40.5603 -30.3456 16.6031 52.3146 4.8882 -827.3753 -937.5514 -242.5628 41.0924 44.3070 -4.2148 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-10T00:00:00.000 0 Electronic spectrum Cyanophos CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1369.2598944 RMSD=4.794e-09 PG=C01 [X(C9H10N1O3P1S1)] 0 -1.6144300628 -0.8419774391 1.9833963474 0 -1.8938753522 0.0616805235 0.2941113774 0 -0.6940074455 -0.1332316464 -0.8112973155 0 -3.1378780908 -0.3528250887 -0.6194509996 0 -2.093730377 1.6368441512 0.4423857263 0 5.9470298231 0.0843274961 0.2712460553 0 0.6623311235 -0.0693622643 -0.5326523206 0 1.2153660806 1.0240299849 0.131886199 0 1.4496409668 -1.1217882854 -0.9908416017 0 2.5868079534 1.0610104761 0.3426636803 0 2.8212080886 -1.0833201107 -0.7859492873 0 3.3937605453 0.0087512695 -0.1153962405 0 -3.3440087098 -1.7219666912 -1.0652626773 0 -2.2647842326 2.5110151156 -0.714088221 0 4.8041202546 0.0507240288 0.0990654951 0 0.5845526481 1.8348703753 0.4740011337 0 0.9811551232 -1.9549049444 -1.4995362869 0 3.0337226825 1.9021642084 0.8579030169 0 3.4474918464 -1.8945170589 -1.1360543022 0 -2.5088348867 -2.0408637792 -1.6911956499 0 -4.2642651871 -1.704912462 -1.6454153672 0 -3.4549183802 -2.3841361762 -0.2047648953 0 -2.2350364561 3.5240383308 -0.3184223439 0 -3.2282184714 2.3146054144 -1.1853441269 0 -1.4510544838 2.3598835717 -1.4253363955 Gaussian 16 10-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(C9H10NO3PS)] 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 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6144,-.842,1.9834;-1.8939,.0617,.2941;-.694,-.1332,-.8113;-3.1379,-.3528,-.6195;-2.0937,1.6368,.4424;5.947,.0843,.2712;.6623,-.0694,-.5327;1.2154,1.024,.1319;1.4496,-1.1218,-.9908;2.5868,1.061,.3427;2.8212,-1.0833,-.7859;3.3938,.0088,-.1154;-3.344,-1.722,-1.0653;-2.2648,2.511,-.7141;4.8041,.0507,.0991;.5846,1.8349,.474;.9812,-1.9549,-1.4995;3.0337,1.9022,.8579;3.4475,-1.8945,-1.1361;-2.5088,-2.0409,-1.6912;-4.2643,-1.7049,-1.6454;-3.4549,-2.3841,-.2048;-2.235,3.524,-.3184;-3.2282,2.3146,-1.1853;-1.4511,2.3599,-1.4253; oldchk=opt-b3lyp-pople.chk #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 Cyanophos CONF15 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 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 691 A 691 1008 781 63 63 1223.3508189662 25 25 25 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 -0.0244755346 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.936071 0.000000 3.026518 1.643047 0.000000 3.055320 1.598109 2.461205 0.000000 2.957871 1.594700 2.581494 2.485262 0.000000 7.808020 7.840971 6.732207 9.138927 8.191057 0.000000 3.480097 2.689777 1.386137 3.811755 3.384925 5.347702 0.000000 3.862359 3.258806 2.423749 4.627199 3.379655 4.826086 1.393903 0.000000 4.279359 3.772374 2.367427 4.666323 4.713775 4.824322 1.391903 2.433092 0.000000 4.895280 4.591028 3.677171 5.974665 4.716881 3.500014 2.397401 1.388037 2.799285 0.000000 5.234731 4.970872 3.641435 6.006001 5.750193 3.500261 2.398545 2.803939 1.387320 2.434515 0.000000 5.496421 5.303734 4.149010 6.561030 5.751032 2.583484 2.764220 2.416059 2.413322 1.402940 1.403595 0.000000 3.613882 2.670615 3.100175 1.454574 3.888163 9.558889 4.366410 5.455416 4.831649 6.700881 6.204497 7.021052 0.000000 4.352234 2.674562 3.077146 2.995468 1.459749 8.619373 3.906312 3.877917 5.202961 5.172735 6.228301 6.216018 4.382486 0.000000 6.748734 6.700844 5.576021 7.984639 7.086183 1.156295 4.191409 3.718542 3.716882 2.448774 2.449744 1.427190 8.419626 7.528855 0.000000 3.778798 3.052731 2.675843 4.454003 2.685780 5.644614 2.155343 1.082788 3.411154 2.150613 3.886636 3.402021 5.518516 3.160292 4.596575 0.000000 4.484026 3.943297 2.568723 4.506400 5.111423 5.652791 2.142845 3.404475 1.082743 3.881696 2.157466 3.404769 4.353148 5.576513 4.603601 4.291217 0.000000 5.513835 5.290223 4.563446 6.734702 5.151099 3.483684 3.382907 2.145843 3.882198 1.082933 3.414752 2.159155 7.583426 5.560219 2.671698 2.479989 4.964628 0.000000 6.038366 5.865346 4.512162 6.783125 6.757746 3.484826 3.384140 3.886898 2.146999 3.415044 1.082980 2.160338 6.794061 7.226124 2.673934 4.969611 2.493709 4.308348 0.000000 3.967356 2.956402 2.776127 2.096141 4.272004 8.936961 3.909646 5.156246 4.123679 6.302681 5.490512 6.443966 1.091331 4.661963 7.814031 5.410955 3.496306 7.263974 5.983931 0.000000 4.575430 3.535727 3.989069 2.037030 4.498608 10.542557 5.308919 6.374346 5.780763 7.651143 7.164425 7.995184 1.087998 4.758082 9.400058 6.366555 5.253400 8.516938 7.730886 1.787874 0.000000 3.248646 2.944105 3.613458 2.097309 4.294173 9.732242 4.734705 5.791415 5.125050 6.976473 6.435811 7.255226 1.091433 5.063431 8.615833 5.880312 4.641058 7.848828 6.982141 1.795101 1.786578 0.000000 4.974496 3.532635 3.999165 3.991968 2.039681 8.895253 4.620948 4.284635 5.967638 5.454697 6.856526 6.639414 5.413701 1.087958 7.860530 3.381021 6.462023 5.636847 7.894327 5.738258 5.763732 6.033867 0.000000 4.754918 3.007479 3.543168 2.728293 2.096647 9.554108 4.609304 4.811042 5.807668 6.141729 6.949890 7.093120 4.040017 1.090351 8.443538 4.185785 6.003854 6.599763 7.892037 4.443367 4.176312 4.805320 1.789048 0.000000 4.679537 2.904191 2.676899 3.294482 2.103379 7.923900 3.341335 3.364409 4.552456 4.595349 5.524192 5.542202 4.513804 1.091270 6.839827 2.833164 4.953640 5.053307 6.494564 4.533890 4.948248 5.292541 1.787496 1.793867 0.000000 C9H10NO3PS 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 0 233.13996099999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;6;3;4;5;2;1;16;17;18;19;20;21;22;23;24;25/rA:25nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6225,-.7044,2.0286;-1.8864,.0665,.2724;-.6799,-.2185,-.806;-3.126,-.4127,-.6151;-2.0801,1.6492,.2965;5.9545,.056,.3037;.6748,-.1386,-.5235;1.2282,1.0009,.0581;1.4604,-1.2265,-.893;2.5984,1.0487,.2751;2.8307,-1.1777,-.6819;3.4036,-.0392,-.0941;-3.3353,-1.8115,-.9548;-2.2393,2.4316,-.9255;4.8127,.0137,.1265;.5988,1.8384,.3317;.9916,-2.0947,-1.3388;3.0456,1.9255,.7267;3.4557,-2.0162,-.9636;-2.4974,-2.1814,-1.5481;-4.2515,-1.8359,-1.541;-3.4551,-2.4044,-.0463;-2.2077,3.4722,-.6095;-3.2004,2.203,-1.387;-1.4215,2.2225,-1.6171; 1.0275219 0.2472936 0.2380829 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= 691 RedAO= T EigKep= 1.03D-06 NBF= 691 NBsUse= 691 1.00D-06 EigRej= -1.00D+00 NBFU= 691 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= 770 770 770 770 770 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1369.26288372626 -1369.34171242803 -0.078828701768 -1369.33943727199 0.002275156043 -1369.34395610328 -0.004518831287 -1369.34400307802 -0.000046974743 -1369.34401020990 -0.000007131885 -1369.34401123158 -0.000001021680 -1369.34401127334 -0.000000041757 -1369.34401130183 -0.000000028485 -1369.34401130264 -0.000000000809 -1369.34401130280 -0.000000000165 -1369.34401130274 0.000000000064 -1369.34401130 12 1.365306184601e+03 -5.675366303611e+03 1.717385809626e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323387538 LenY= 11322776796 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. PT4392.300S 2024-09-10T08:59:35.000 -88.81698 -77.20184 -19.18170 -19.17021 -19.16970 -14.32286 -10.26424 -10.22733 -10.22726 -10.22566 -10.22388 -10.20418 -10.20408 -10.19469 -10.19350 -7.90444 -6.67798 -5.86800 -5.86164 -5.86153 -4.84121 -4.84036 -4.83816 -1.11094 -1.06295 -1.04676 -0.92446 -0.88373 -0.79318 -0.77700 -0.76174 -0.71166 -0.70016 -0.67097 -0.64296 -0.59490 -0.56869 -0.54849 -0.53012 -0.50393 -0.49211 -0.47477 -0.46795 -0.46547 -0.45896 -0.45098 -0.44553 -0.42091 -0.41271 -0.40337 -0.39433 -0.38401 -0.37359 -0.36131 -0.35372 -0.35033 -0.34881 -0.33799 -0.32683 -0.28321 -0.26900 -0.25914 -0.25721 -0.06092 -0.03778 -0.00285 0.00669 0.01000 0.01351 0.01699 0.02763 0.03016 0.03063 0.03259 0.03925 0.04319 0.04777 0.05161 0.05568 0.05801 0.05871 0.06530 0.07127 0.08039 0.08217 0.08496 0.08629 0.09078 0.09822 0.10019 0.10528 0.11153 0.11301 0.11748 0.12297 0.12571 0.13222 0.13592 0.13867 0.14281 0.14883 0.14968 0.15375 0.15721 0.16527 0.16999 0.17267 0.17561 0.18069 0.18537 0.19145 0.19371 0.19866 0.20438 0.20802 0.21071 0.21288 0.21669 0.21883 0.22300 0.22490 0.22789 0.23078 0.23457 0.24032 0.24347 0.24779 0.25296 0.25909 0.26238 0.26829 0.27194 0.27546 0.27918 0.28359 0.28539 0.28854 0.29445 0.30104 0.30352 0.30636 0.31097 0.31222 0.31695 0.32030 0.32596 0.32918 0.33829 0.34190 0.34434 0.35061 0.35489 0.35932 0.36979 0.37493 0.37910 0.38906 0.39476 0.39683 0.40748 0.41260 0.41993 0.42636 0.42880 0.43438 0.43901 0.44177 0.44829 0.45286 0.46940 0.47443 0.47927 0.48200 0.48587 0.48910 0.49725 0.49802 0.50098 0.50959 0.51508 0.52044 0.52781 0.53077 0.53817 0.54979 0.55513 0.55878 0.56120 0.56722 0.57981 0.58152 0.58613 0.59516 0.59637 0.60412 0.60941 0.61661 0.61793 0.62844 0.63496 0.63808 0.64051 0.65231 0.65988 0.66682 0.67447 0.67865 0.68479 0.69335 0.70486 0.70956 0.71486 0.72056 0.72255 0.73285 0.74124 0.74852 0.75512 0.76322 0.76971 0.77694 0.78249 0.79012 0.79338 0.79610 0.80385 0.80994 0.82133 0.82258 0.82521 0.82992 0.83656 0.84122 0.86429 0.87195 0.87422 0.88252 0.89117 0.90174 0.90887 0.91207 0.91813 0.92887 0.93071 0.93848 0.95054 0.95929 0.96819 0.97672 0.98288 0.99297 1.00191 1.00842 1.01979 1.02939 1.03290 1.05572 1.06259 1.06497 1.06922 1.07514 1.08369 1.09405 1.10134 1.10489 1.10859 1.11313 1.11970 1.12535 1.13423 1.13944 1.14552 1.15425 1.16063 1.16744 1.17360 1.18116 1.18356 1.18526 1.19553 1.20086 1.21203 1.21885 1.22231 1.24005 1.24316 1.25395 1.25646 1.26502 1.27675 1.28436 1.28646 1.29244 1.29485 1.30716 1.31128 1.31413 1.32362 1.32704 1.33850 1.34469 1.35639 1.35941 1.36473 1.36751 1.37309 1.38027 1.38958 1.39299 1.40193 1.41456 1.41949 1.42664 1.43334 1.44277 1.44959 1.46718 1.47359 1.48037 1.48653 1.50393 1.50844 1.53054 1.53521 1.54109 1.55061 1.55463 1.56365 1.59254 1.60216 1.61491 1.62723 1.63332 1.63558 1.64969 1.65627 1.68489 1.69023 1.69697 1.71190 1.71438 1.72913 1.74064 1.76415 1.77988 1.79720 1.80902 1.81973 1.82999 1.84168 1.85241 1.88625 1.89167 1.89713 1.91834 1.92679 1.94165 1.95087 1.95863 1.96774 1.97754 1.99082 2.00352 2.01621 2.02494 2.02533 2.04653 2.04725 2.06418 2.07169 2.07881 2.09546 2.10938 2.11537 2.13207 2.14166 2.15772 2.16871 2.17448 2.19791 2.22800 2.24172 2.24719 2.27255 2.28549 2.29598 2.30988 2.33661 2.34568 2.37549 2.38493 2.40501 2.41504 2.42407 2.42823 2.44235 2.45105 2.47305 2.50633 2.54769 2.56866 2.59460 2.60544 2.63484 2.67312 2.68677 2.69820 2.71833 2.74814 2.76548 2.76759 2.77931 2.78431 2.79575 2.80345 2.82620 2.84013 2.84368 2.85475 2.86827 2.86954 2.88161 2.89100 2.90931 2.91400 2.93116 2.94002 2.95450 2.96630 2.98036 2.98685 2.99524 3.00677 3.01247 3.02214 3.03413 3.04821 3.06063 3.07172 3.09463 3.10079 3.10659 3.11288 3.14037 3.16888 3.19090 3.23733 3.24031 3.24177 3.24612 3.25966 3.29016 3.30226 3.30910 3.32931 3.33575 3.34174 3.35006 3.35912 3.36892 3.38498 3.39045 3.39599 3.41542 3.43842 3.45244 3.50834 3.52960 3.53269 3.54311 3.54866 3.55626 3.56306 3.57789 3.59282 3.61119 3.62190 3.63644 3.64439 3.65188 3.65855 3.66694 3.67158 3.68197 3.70026 3.70989 3.72847 3.74923 3.76650 3.78032 3.78461 3.80114 3.80726 3.84719 3.85726 3.87404 3.88371 3.91460 3.92926 3.93989 4.06289 4.08891 4.09383 4.11702 4.16408 4.16898 4.18799 4.19297 4.22189 4.24355 4.25358 4.26699 4.27392 4.28645 4.29279 4.30312 4.30647 4.31184 4.32117 4.32945 4.34620 4.37568 4.38706 4.39782 4.40824 4.41496 4.42101 4.43051 4.44028 4.45018 4.46954 4.47581 4.48933 4.49902 4.51444 4.52519 4.52990 4.54221 4.56987 4.61646 4.62602 4.68793 4.70678 4.72277 4.72952 4.73475 4.75759 4.80570 4.81688 4.82859 4.84910 4.87252 4.93959 5.00659 5.01691 5.04959 5.08552 5.10141 5.12104 5.12995 5.17531 5.19148 5.22110 5.22709 5.24365 5.27517 5.29127 5.30919 5.38657 5.39934 5.42040 5.43566 5.47582 5.48166 5.54232 5.54438 5.57933 5.59744 5.63131 5.65865 5.66384 5.68967 5.75538 5.78122 5.78797 5.81053 5.82210 5.83758 5.84888 5.91130 5.94821 5.96682 5.98131 6.12582 6.14696 6.24471 6.31740 6.35273 6.38009 6.42267 6.49084 6.67527 6.73923 7.00393 7.06993 7.07697 7.11870 7.13771 7.14756 7.18149 7.25964 7.26961 7.27432 7.29831 7.32093 7.33188 7.33328 7.33767 7.34223 7.35469 7.42676 7.46606 7.51896 7.54512 7.56361 7.59798 7.60790 7.71435 7.83842 7.89998 7.90823 7.91229 7.92414 7.93203 7.93637 7.99711 8.03585 8.09621 8.10792 8.12717 8.13922 8.21080 8.24250 8.27949 8.33127 8.44134 8.45763 8.51331 8.68044 9.37057 10.19516 10.20934 10.86974 10.92562 11.17076 14.21768 14.24045 14.28862 14.36832 14.38231 14.40179 14.41641 14.43152 14.44723 14.46242 14.47379 14.58199 14.68720 14.77726 14.80581 14.86936 14.89137 15.02787 17.50312 17.53251 17.81198 24.09793 24.25261 24.26146 24.92058 25.07636 25.26184 25.38637 25.42569 25.79492 37.03069 50.12585 50.13869 50.21039 164.33558 189.39349 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 S P O O O N C C C C C C C C C H H H H H H H H H H -0.668428 1.070232 -0.690122 -0.551274 -0.436927 -1.118357 0.600176 0.483767 -0.736958 -0.741972 -0.291366 1.073762 -0.100962 -0.147048 0.476012 0.173501 0.165657 0.171385 0.170670 0.185075 0.168160 0.181749 0.169265 0.179731 0.214270 -0.00000 -6.1219 0.5102 -6.0068 8.5918 -142.0810 -85.1175 -107.5390 -0.0391 7.2505 3.7891 -30.5018 26.4617 4.0402 -0.0391 7.2505 3.7891 -410.0007 16.5875 -23.5800 -26.5706 -20.6588 -57.6444 -11.1792 0.8251 -22.8125 7.6628 -7114.2157 -780.7609 -679.4357 5.6515 -41.3389 -32.5791 17.0113 51.1858 5.6350 -828.9329 -935.2374 -242.9238 40.7603 41.5005 -4.5739 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-10T00:00:00.000 0 Single Point Cyanophos CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1369.3440113 RMSD=5.137e-09 Dipole=-2.4260875,0.3726155,-2.3241241 Quadrupole=-22.598473,19.1322512,3.4662218,-0.6090629,5.5311304,4.1017194 PG=C01 [X(C9H10N1O3P1S1)] 0 -1.6144300628 -0.8419774391 1.9833963474 0 -1.8938753522 0.0616805235 0.2941113774 0 -0.6940074455 -0.1332316464 -0.8112973155 0 -3.1378780908 -0.3528250887 -0.6194509996 0 -2.093730377 1.6368441512 0.4423857263 0 5.9470298231 0.0843274961 0.2712460553 0 0.6623311235 -0.0693622643 -0.5326523206 0 1.2153660806 1.0240299849 0.131886199 0 1.4496409668 -1.1217882854 -0.9908416017 0 2.5868079534 1.0610104761 0.3426636803 0 2.8212080886 -1.0833201107 -0.7859492873 0 3.3937605453 0.0087512695 -0.1153962405 0 -3.3440087098 -1.7219666912 -1.0652626773 0 -2.2647842326 2.5110151156 -0.714088221 0 4.8041202546 0.0507240288 0.0990654951 0 0.5845526481 1.8348703753 0.4740011337 0 0.9811551232 -1.9549049444 -1.4995362869 0 3.0337226825 1.9021642084 0.8579030169 0 3.4474918464 -1.8945170589 -1.1360543022 0 -2.5088348867 -2.0408637792 -1.6911956499 0 -4.2642651871 -1.704912462 -1.6454153672 0 -3.4549183802 -2.3841361762 -0.2047648953 0 -2.2350364561 3.5240383308 -0.3184223439 0 -3.2282184714 2.3146054144 -1.1853441269 0 -1.4510544838 2.3598835717 -1.4253363955