Gaussian 16 GINC-HAMILTON03 APULGAR Optimization Thiometon CONF235 octanol EM64L-G16RevC.01 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 65 65 386 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C6H15O2PS3)] C1[X(C6H15O2PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 231.23176099999995 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6866,.6684,-1.4799;3.5694,.9142,-.2048;-3.5704,-.0602,-.1451;-1.6757,-.3078,.0611;-1.1114,-1.8066,.0978;-1.0211,.1363,1.4541;1.0786,.2393,-1.2045;1.7986,1.2716,-.3623;3.565,-.6254,.7629;2.8879,-.5209,2.115;-1.438,-2.7099,-.9613;-1.2951,1.434,1.9864;1.5144,.1848,-2.2021;1.1342,-.7591,-.7728;1.3478,1.3704,.6247;1.7463,2.253,-.8369;3.1336,-1.435,.1721;4.6231,-.8656,.886;1.8136,-.3569,2.025;3.0244,-1.4505,2.6705;3.3074,.2911,2.7096;-2.5176,-2.8365,-1.0524;-.987,-3.6655,-.7057;-1.0337,-2.3692,-1.9162;-2.3613,1.5622,2.1762;-.9516,2.2245,1.3168;-.7527,1.5045,2.9262; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5911220/Gau-3453077.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5911220/" chk=/home/apulgar/almacen/pesticidas/G1/Thiometon/gaussian/octanol/CONF235/opt- #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 Thiometon CONF235 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 32 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.0751 1.8373 1.8134 1.8185 1.922 1.6019 1.602 1.4298 1.4291 1.5144 1.0901 1.0892 1.0896 1.0913 1.5158 1.0911 1.092 1.0905 1.0915 1.0903 1.0908 1.0871 1.0915 1.0905 1.0914 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 9 3 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 103.6937 102.166 109.2449 106.8172 108.6966 118.0529 117.4106 95.4833 119.5818 119.8246 112.3945 104.9866 108.8172 110.6679 112.3449 107.246 112.225 110.0718 105.1792 111.6426 110.3823 107.0186 114.6688 109.9344 104.1097 110.9525 110.335 106.3193 112.1345 109.8362 111.4677 107.0528 108.1873 107.9759 111.1812 106.6478 111.4841 109.1571 109.251 109.0465 111.0373 111.6421 106.5702 109.2269 109.2502 109.043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 7 7 7 4 4 4 9 9 9 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 4 4 7 7 7 8 8 8 9 9 9 5 5 5 6 6 6 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 -176.2036 -47.4555 54.5303 -92.8194 146.8167 32.2679 -66.4161 58.5771 173.5383 -58.7913 67.0231 -179.4387 -69.848 53.604 178.7178 74.5698 -50.0044 -175.5943 -58.7818 -177.6766 63.3936 60.8763 -61.2773 179.7567 -175.3884 60.4874 -58.4161 -58.3643 177.5116 58.608 61.4805 -62.6437 178.4528 67.2095 -173.8902 -54.2597 -58.0738 60.8265 -179.5429 -175.6414 -56.7411 62.8894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 398 A 386 A 608 398 1270.9174278698 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 386 RedAO= T EigKep= 1.80D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Berny optimization. local minimum Step number 37 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00055377 0.00000014 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 4.00071 3.52078 3.47158 3.48628 3.68555 3.04929 3.04801 2.74152 2.73988 2.87640 2.06224 2.05868 2.05657 2.06343 2.87957 2.06447 2.06588 2.06321 2.07012 2.06668 2.06267 2.05672 2.06457 2.06199 2.06456 2.05685 1.76507 1.77390 1.93923 1.85597 1.87804 2.05910 2.04662 1.65721 2.11448 2.11696 1.96887 1.82260 1.87327 1.94223 1.96209 1.88730 1.96073 1.90096 1.83799 1.94462 1.93178 1.88322 2.00694 1.90182 1.80539 1.93718 1.93465 1.86906 1.95115 1.91001 1.94314 1.87368 1.89584 1.88767 1.92496 1.84137 1.93107 1.92140 1.92456 1.91897 1.92217 1.93362 1.84242 1.92452 1.92175 1.91788 -3.05670 -0.79502 0.96427 -1.49234 2.67934 0.67845 -1.19487 0.96814 2.98418 -1.03181 1.15540 3.13947 -1.24660 0.94379 3.11703 1.33995 -0.86013 -3.04276 -1.12341 3.08538 1.01069 1.19081 -0.94306 -3.01841 3.08771 0.94917 -1.14638 -1.15358 2.99107 0.89552 0.96646 -1.17208 3.01556 1.15141 -3.05836 -0.97255 -1.01729 1.05613 -3.14125 -3.09208 -1.01866 1.06715 -0.00014 -0.00008 -0.00008 -0.00015 0.00021 0.00017 0.00016 -0.00011 -0.00011 -0.00000 -0.00005 0.00005 0.00002 -0.00002 0.00003 -0.00004 -0.00004 0.00004 -0.00001 -0.00003 -0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00003 -0.00000 -0.00042 0.00007 0.00003 -0.00016 -0.00004 0.00001 0.00008 -0.00001 -0.00016 0.00005 -0.00003 0.00003 -0.00001 -0.00007 0.00003 -0.00012 0.00005 0.00002 -0.00000 0.00008 -0.00001 -0.00001 -0.00008 0.00001 0.00001 0.00005 0.00001 -0.00008 -0.00005 0.00001 0.00006 0.00003 0.00002 -0.00002 -0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00008 -0.00006 -0.00002 0.00007 0.00008 0.00004 0.00013 0.00007 0.00009 0.00011 0.00006 0.00004 -0.00009 0.00001 0.00005 -0.00011 -0.00007 -0.00008 -0.00004 -0.00006 -0.00007 0.00000 0.00002 0.00001 0.00005 0.00008 0.00005 0.00004 0.00007 0.00004 0.00003 0.00006 0.00002 -0.00004 -0.00004 -0.00004 0.00006 0.00006 0.00006 0.00001 0.00000 0.00001 -0.00016 -0.00004 -0.00003 -0.00008 -0.00001 0.00010 0.00006 -0.00004 -0.00004 0.00008 0.00001 0.00005 0.00004 0.00003 0.00009 0.00002 0.00002 0.00005 0.00002 0.00000 0.00003 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00004 -0.00015 -0.00004 0.00019 0.00011 -0.00005 -0.00009 -0.00008 0.00015 0.00004 -0.00007 0.00012 0.00002 0.00000 0.00001 -0.00008 0.00014 -0.00002 0.00000 -0.00010 0.00003 -0.00006 0.00002 -0.00002 -0.00003 -0.00007 0.00006 0.00004 0.00000 0.00006 -0.00001 0.00003 -0.00004 -0.00004 0.00003 0.00010 0.00014 -0.00010 -0.00002 -0.00014 0.00009 -0.00001 0.00007 -0.00007 -0.00006 -0.00002 0.00003 0.00008 0.00010 0.00004 -0.00000 0.00002 -0.00048 -0.00053 -0.00060 0.00007 -0.00002 0.00000 -0.00022 -0.00015 -0.00035 0.00051 0.00054 0.00070 -0.00009 -0.00003 -0.00000 0.00024 0.00027 0.00027 0.00022 0.00022 0.00033 0.00033 0.00033 0.00044 0.00024 0.00024 0.00036 0.00028 0.00035 0.00033 0.00035 0.00043 0.00040 0.00030 0.00038 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00004 -0.00003 -0.00008 -0.00001 0.00010 0.00006 -0.00004 -0.00004 0.00008 0.00001 0.00005 0.00004 0.00003 0.00009 0.00002 0.00002 0.00005 0.00002 0.00000 0.00003 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00004 -0.00015 -0.00004 0.00019 0.00011 -0.00005 -0.00009 -0.00008 0.00015 0.00004 -0.00007 0.00012 0.00002 0.00000 0.00001 -0.00008 0.00014 -0.00002 0.00000 -0.00010 0.00003 -0.00006 0.00002 -0.00002 -0.00003 -0.00007 0.00006 0.00004 0.00000 0.00006 -0.00001 0.00003 -0.00004 -0.00004 0.00003 0.00010 0.00014 -0.00010 -0.00002 -0.00014 0.00009 -0.00001 0.00007 -0.00007 -0.00006 -0.00002 0.00003 0.00008 0.00010 0.00004 -0.00000 0.00002 -0.00048 -0.00053 -0.00060 0.00007 -0.00002 0.00000 -0.00022 -0.00015 -0.00035 0.00051 0.00054 0.00070 -0.00009 -0.00003 -0.00000 0.00024 0.00027 0.00027 0.00022 0.00022 0.00033 0.00033 0.00033 0.00044 0.00024 0.00024 0.00036 0.00028 0.00035 0.00033 0.00035 0.00043 0.00040 0.00030 0.00038 0.00036 4.00055 3.52074 3.47155 3.48620 3.68554 3.04939 3.04808 2.74148 2.73985 2.87648 2.06224 2.05872 2.05661 2.06346 2.87965 2.06449 2.06590 2.06326 2.07014 2.06668 2.06270 2.05674 2.06456 2.06202 2.06456 2.05687 1.76510 1.77375 1.93919 1.85616 1.87815 2.05905 2.04653 1.65713 2.11463 2.11700 1.96880 1.82272 1.87329 1.94224 1.96210 1.88723 1.96087 1.90094 1.83799 1.94452 1.93181 1.88316 2.00697 1.90180 1.80536 1.93711 1.93471 1.86910 1.95115 1.91007 1.94313 1.87371 1.89580 1.88762 1.92499 1.84146 1.93121 1.92130 1.92453 1.91883 1.92227 1.93361 1.84249 1.92445 1.92169 1.91785 -3.05667 -0.79494 0.96436 -1.49230 2.67933 0.67847 -1.19536 0.96761 2.98358 -1.03174 1.15537 3.13948 -1.24682 0.94364 3.11668 1.34046 -0.85958 -3.04206 -1.12349 3.08535 1.01069 1.19106 -0.94279 -3.01814 3.08793 0.94939 -1.14605 -1.15325 2.99139 0.89596 0.96670 -1.17184 3.01591 1.15169 -3.05800 -0.97222 -1.01694 1.05655 -3.14085 -3.09178 -1.01828 1.06750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000419 0.000075 0.001549 0.000554 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.663302e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.1171 1.8631 1.8371 1.8449 1.9503 1.6136 1.6129 1.4507 1.4499 1.5221 1.0913 1.0894 1.0883 1.0919 1.5238 1.0925 1.0932 1.0918 1.0955 1.0936 1.0915 1.0884 1.0925 1.0912 1.0925 1.0884 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 9 3 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 101.1309 101.637 111.1094 106.3391 107.6035 117.9778 117.2627 94.9513 121.1509 121.2927 112.808 104.4273 107.3306 111.2818 112.4196 108.1346 112.3418 108.9171 105.3089 111.4183 110.6826 107.9006 114.9894 108.9661 103.4411 110.9925 110.8473 107.0894 111.7927 109.4357 111.3337 107.354 108.6234 108.1554 110.2921 105.5026 110.6421 110.0884 110.2689 109.9487 110.1325 110.7881 105.5631 110.2667 110.108 109.8862 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 7 7 7 4 4 4 9 9 9 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 4 4 4 7 7 7 8 8 8 9 9 9 5 5 5 6 6 6 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 3 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 -175.1359 -45.5514 55.2483 -85.5046 153.5146 38.8725 -68.4613 55.4703 170.9811 -59.1185 66.1993 179.8786 -71.4249 54.0753 178.5925 76.7737 -49.2816 -174.3374 -64.3665 176.7793 57.9082 68.2287 -54.0333 -172.9421 176.9125 54.3834 -65.6829 -66.0953 171.3755 51.3092 55.3741 -67.155 172.7787 65.9709 -175.231 -55.7231 -58.2864 60.5117 -179.9804 -177.163 -58.3649 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0303114365 PCM SMD-Coulomb. 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1.837080 5.526703 3.743941 4.086730 3.354248 1.522126 0.000000 4.970937 1.844860 6.958827 5.021754 4.443909 4.350725 3.339330 2.854054 0.000000 5.166931 2.846165 6.491028 4.673103 4.208088 3.613642 3.927599 3.281584 1.523800 0.000000 3.580703 6.009511 3.570818 2.670272 1.450749 3.791981 3.872928 5.060679 5.302717 5.334658 0.000000 3.674351 5.191413 3.515957 2.670787 3.789453 1.449884 4.190433 3.793353 5.183171 4.319710 5.159118 0.000000 2.382281 3.060595 5.592947 3.979003 4.047982 4.432409 1.091288 2.171076 3.867852 4.743263 4.404358 5.214681 0.000000 2.422238 2.984113 4.814234 2.962057 2.554395 3.269635 1.089405 2.183692 2.894464 3.484773 3.130695 4.391759 1.765723 0.000000 2.988037 2.419828 5.064035 3.321924 3.809612 2.531049 2.170501 1.088290 2.963107 2.844540 5.012226 2.822993 3.075671 2.588576 0.000000 3.076554 2.372001 5.948672 4.357472 4.960177 4.030593 2.164070 1.091922 3.790873 4.229199 5.890533 4.158401 2.467122 3.081642 1.762718 0.000000 4.622534 2.430449 6.576750 4.656524 3.825331 4.309439 3.017528 3.067888 1.092472 2.169841 4.461513 5.379008 3.476489 2.289671 3.302748 4.080859 0.000000 6.011715 2.352920 8.031439 6.098424 5.423972 5.403491 4.303659 3.780609 1.093216 2.168586 6.182581 6.193415 4.676470 3.855823 3.957534 4.606567 1.757994 0.000000 4.357905 3.127174 5.436905 3.662564 3.385324 2.523979 3.432999 2.904581 2.179288 1.091804 4.658310 3.293631 4.400914 3.045260 2.232883 3.868405 2.523035 3.084539 0.000000 5.880341 3.797706 6.832757 5.104510 4.365731 4.102210 4.713429 4.284231 2.152414 1.095458 5.383083 4.929586 5.518402 4.073605 3.845084 5.277016 2.503425 2.488008 1.762258 0.000000 5.799260 3.034911 7.131375 5.379622 5.137703 4.120262 4.590926 3.619950 2.174982 1.093638 6.344465 4.488181 5.384378 4.345208 3.090432 4.382891 3.083226 2.533049 1.775022 1.772758 0.000000 4.140145 7.016878 3.228213 2.971333 2.096288 4.210778 4.780521 5.945189 6.311671 6.199756 1.091515 5.472474 5.321548 4.141303 5.802720 6.718037 5.508805 7.205372 5.444561 6.195230 7.176166 0.000000 4.430157 6.083907 4.563787 3.540707 2.033045 4.375042 4.327170 5.445596 5.111950 5.203644 1.088369 5.807475 4.810930 3.394969 5.429110 6.372973 4.180458 5.858611 4.707487 5.068665 6.270297 1.786621 0.000000 3.135703 5.839362 3.860143 2.929890 2.101375 4.217724 3.459424 4.842976 5.410412 5.699155 1.092523 5.510081 3.757742 2.860796 5.007468 5.561488 4.531547 6.286349 5.065127 5.896757 6.694031 1.791994 1.785924 0.000000 4.296009 6.272632 3.212355 2.999100 4.188295 2.093286 5.096685 4.844834 6.171873 5.221513 5.471799 1.091156 6.105785 5.247875 3.903483 5.176907 6.305990 7.177865 4.180103 5.700800 5.397244 5.574750 6.175401 5.912429 0.000000 3.251899 5.018328 3.719973 2.906399 4.231621 2.102414 3.904302 3.438284 5.389413 4.768546 5.506687 1.092518 4.816828 4.370120 2.616372 3.534520 5.608406 6.409851 3.805757 5.539536 4.887891 5.867578 6.244873 5.651391 1.791672 0.000000 4.470519 4.989640 4.539574 3.538700 4.375976 2.033144 4.602862 3.898338 4.898900 3.844201 5.811173 1.088439 5.639231 4.753474 2.822485 4.293293 5.288577 5.812848 2.946147 4.451805 3.789269 6.211942 6.312862 6.219829 1.786598 1.785294 0.000000 C6H15O2PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7768,-.9806,-1.5067;3.574,-.2339,-.5917;-3.5243,.3793,-.1423;-1.61,.1039,.1093;-1.1229,-.6412,1.4552;-.6988,1.4149,.3384;.9756,-1.2133,-.9182;1.8733,-.0315,-1.2563;3.2819,-.1005,1.225;2.6499,1.2089,1.681;-1.6555,-1.9376,1.83;-.7985,2.5642,-.5398;1.3122,-2.1224,-1.4193;.9348,-1.4113,.1522;1.4578,.9027,-.8835;1.9956,.0632,-2.3372;2.6881,-.9568,1.553;4.281,-.2198,1.6524;1.6317,1.3207,1.303;2.596,1.2262,2.775;3.2399,2.0702,1.3552;-2.7241,-1.8618,2.039;-1.1175,-2.2234,2.7319;-1.4753,-2.6709,1.0403;-1.7649,3.0537,-.4095;-.6616,2.2684,-1.5826;.0041,3.234,-.2365; 0.8756710 0.3184146 0.3142281 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= 391 391 391 391 391 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 386 RedAO= T EigKep= 2.16D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 392 392 392 392 392 MxSgAt= 27 MxSgA2= 27. 1 1.24656579e+00 -3.19122689e-01 7.04289261e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 15 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000963908 0.006987237 -0.010760265 0.008605848 0.005601429 -0.003554283 -0.016609059 0.001242675 -0.000321144 0.003692629 -0.000225543 0.000560881 0.004097531 -0.002132999 0.005760876 0.005130458 -0.004877649 0.002562068 0.003900711 -0.003782735 -0.000682891 -0.004527971 0.003894822 0.001417827 0.001651071 -0.006249765 0.002108492 -0.002505491 -0.000415310 0.003281821 -0.001921797 -0.010216541 -0.008206945 -0.001225180 0.011043181 0.007088703 -0.000257096 0.000320099 -0.001545669 -0.001139091 -0.000588787 0.000873732 -0.000343196 -0.000764483 0.000807183 0.000537102 0.000783684 -0.000623788 -0.001057533 -0.000349989 -0.001173789 0.001381937 0.000560780 -0.000161991 -0.001757051 0.000407555 -0.000599489 0.000411316 -0.002277655 0.001046345 0.001062164 0.001675543 0.001117403 -0.001243251 0.000322204 0.000866270 0.001080980 -0.000571199 0.001427134 0.001178438 0.001637227 -0.000424985 -0.001235539 -0.000822203 0.000315299 0.000920251 -0.000224837 -0.001966778 0.001135728 -0.000976740 0.000787984 0.016609059 0.003872046 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1924.36985229668 -1924.36985229774 -0.000000001065 -1924.36985229773 0.000000000015 -1924.36985229806 -0.000000000327 -1924.36985229801 0.000000000043 -1924.36985230 5 1.920405136730e+03 -7.103335884799e+03 1.986124393396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246401882 LenY= 4246243037 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) PT85560.700S 2024-01-15T16:16:08.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.440927 0.057608 -0.167537 -0.425053 -0.113605 -0.083875 -0.729857 -0.225155 -0.259963 -0.664225 -0.359935 -0.425181 0.234241 0.244096 0.212435 0.217100 0.201374 0.200455 0.161290 0.158318 0.163255 0.196330 0.190243 0.192416 0.198595 0.190628 0.195074 -0.00000 -88.86465 -88.83839 -88.81748 -77.19714 -19.16908 -19.16823 -10.22833 -10.22782 -10.21189 -10.20010 -10.19390 -10.15681 -7.95116 -7.92439 -7.90535 -6.67955 -5.91476 -5.91108 -5.90539 -5.88829 -5.88464 -5.87823 -5.86972 -5.86212 -5.86181 -4.84159 -4.84138 -4.83957 -1.09083 -1.04777 -0.82953 -0.79576 -0.76860 -0.73001 -0.71652 -0.69696 -0.67023 -0.62571 -0.57503 -0.56874 -0.52316 -0.50370 -0.49059 -0.46967 -0.46693 -0.45711 -0.44690 -0.44501 -0.42385 -0.41649 -0.40314 -0.39217 -0.38306 -0.37290 -0.36648 -0.36278 -0.34234 -0.33403 -0.32493 -0.30927 -0.30540 -0.27761 -0.25587 -0.25174 -0.22816 -0.02120 -0.00578 0.00523 0.00918 0.01084 0.01646 0.01964 0.02587 0.02788 0.03134 0.04150 0.04427 0.04831 0.05766 0.05851 0.06680 0.06811 0.07139 0.07592 0.07677 0.08047 0.08677 0.08981 0.09404 0.09616 0.10193 0.10603 0.10744 0.11006 0.11285 0.11739 0.12150 0.12727 0.12968 0.13750 0.14087 0.14539 0.14951 0.15500 0.15695 0.16305 0.16888 0.17027 0.17431 0.17951 0.18406 0.18728 0.19409 0.19776 0.19817 0.21241 0.21790 0.21980 0.22437 0.22833 0.23258 0.23782 0.23868 0.24204 0.25653 0.26369 0.26866 0.28204 0.28470 0.29292 0.29986 0.30324 0.30727 0.30984 0.32278 0.32824 0.33529 0.33740 0.34445 0.34876 0.35130 0.35534 0.35729 0.35767 0.36977 0.37714 0.38756 0.39133 0.40179 0.41124 0.41930 0.43354 0.44679 0.46034 0.46471 0.47820 0.48141 0.48589 0.50201 0.51321 0.52143 0.52625 0.53847 0.54850 0.56528 0.59300 0.60144 0.61758 0.62099 0.62414 0.63737 0.64242 0.65081 0.65550 0.66779 0.67232 0.68004 0.68477 0.70456 0.70692 0.71074 0.72273 0.73180 0.73570 0.73924 0.74636 0.76626 0.78297 0.79009 0.80665 0.82139 0.82837 0.83513 0.85798 0.86403 0.86855 0.88031 0.88266 0.88617 0.89325 0.91407 0.92259 0.92798 0.94985 0.95343 0.95960 0.99807 1.01457 1.02346 1.02518 1.04008 1.05110 1.08111 1.09022 1.11048 1.11258 1.11937 1.12289 1.15102 1.16029 1.19869 1.21986 1.24058 1.24785 1.27760 1.28219 1.32063 1.34266 1.40094 1.40690 1.41060 1.44239 1.45097 1.48633 1.50497 1.53319 1.54336 1.55258 1.56089 1.56490 1.58073 1.58531 1.58806 1.59177 1.61019 1.61563 1.62770 1.63973 1.64343 1.65716 1.66257 1.66766 1.67913 1.68226 1.68985 1.69748 1.71100 1.71529 1.72814 1.73133 1.74395 1.75932 1.76674 1.76845 1.79044 1.81049 1.83580 1.86111 1.86762 1.87745 1.88926 1.89528 1.91904 1.95572 1.97157 1.99388 2.00960 2.03255 2.04296 2.05817 2.08065 2.10629 2.12698 2.13067 2.14097 2.14733 2.17438 2.19363 2.20247 2.22019 2.27375 2.30702 2.33378 2.35486 2.43924 2.44612 2.47580 2.47944 2.48706 2.49452 2.50042 2.52087 2.52197 2.55049 2.55866 2.56660 2.57813 2.59096 2.60363 2.60468 2.62294 2.62916 2.64340 2.65480 2.68491 2.72395 2.75355 2.76918 2.78450 2.79106 2.80897 2.82705 2.85311 2.88785 2.90385 2.93556 2.98020 2.98703 3.01887 3.04201 3.07366 3.10561 3.12800 3.14984 3.16241 3.27366 3.31251 3.33516 3.39757 3.73399 3.77022 3.77757 3.78838 3.79392 3.80838 3.81694 3.82378 3.83944 4.00346 4.02135 4.10493 4.17793 5.03367 5.07751 5.09022 5.11516 5.44025 5.49571 7.14478 7.91502 7.94734 7.96821 13.90920 13.96174 13.98288 17.34430 17.34735 17.35905 17.36183 17.43809 17.45018 17.47245 17.48654 17.50474 23.83253 23.84289 23.87436 23.90918 23.92632 23.98719 49.88504 49.90732 163.26764 189.09974 189.12085 189.16050 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.420531 0.068362 -0.167563 -0.461288 -0.113616 -0.109049 -0.673919 -0.275486 -0.265067 -0.669452 -0.347354 -0.398534 0.232268 0.242227 0.225032 0.218092 0.200647 0.199063 0.170685 0.158984 0.161722 0.199714 0.192029 0.195142 0.202465 0.198743 0.195624 -0.00000 1.15043804e+00 -2.76500250e-01 6.10169489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9241 -0.7028 1.5509 3.3837 -129.7304 -93.4001 -101.8327 2.9969 1.3994 -7.5985 -21.4094 14.9210 6.4884 2.9969 1.3994 -7.5985 16.9883 13.4281 14.7678 -12.2373 -5.0247 40.4534 10.7810 -10.7779 7.2471 12.4614 -3955.8092 -849.6806 -870.8988 41.3556 96.4228 4.5529 -41.7290 -30.4697 -30.7528 -770.5053 -731.1021 -284.4999 -23.6318 -15.3815 10.9265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1924.3698523 7.126E-9 7.803E-5 -15.5654751,10.3507091,5.2147661,-4.0149389,0.0280855,5.7776111 C01 [X(C6H15O2P1S3)] 1.2252048 -0.5031098 0.1342406 0.000051753 -0.000098610 0.000045343 0.000019243 -0.000034573 -0.000064779 -0.000212530 -0.000013971 0.000032125 0.000137876 0.000223296 -0.000296961 -0.000038604 -0.000267143 -0.000046103 0.000029098 0.000070993 0.000266168 -0.000075767 0.000024462 -0.000015067 0.000024992 -0.000007454 0.000063225 0.000060984 -0.000031256 -0.000022306 -0.000081903 0.000034406 0.000114686 0.000084691 0.000058202 0.000034824 0.000089661 -0.000003038 -0.000100447 0.000031703 -0.000003167 0.000062753 -0.000016653 -0.000033797 0.000067870 0.000037825 -0.000031207 0.000044725 -0.000041626 -0.000008408 0.000020048 -0.000008519 0.000110185 -0.000051181 -0.000034476 0.000010812 -0.000006478 -0.000027849 0.000012528 -0.000067731 0.000044597 -0.000000013 -0.000022447 -0.000013755 -0.000003891 -0.000024428 0.000003438 0.000001488 0.000012845 0.000021507 0.000028906 -0.000017609 -0.000048801 -0.000013206 0.000032671 -0.000005292 0.000003007 -0.000008252 -0.000015359 -0.000013202 -0.000029597 -0.000016233 -0.000015350 -0.000023896 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7528,.7267,-1.5681;3.5229,.8705,-.1462;-3.5287,-.2234,.0603;-1.5803,-.306,.0845;-.8845,-1.7618,.1046;-.8348,.223,1.4133;1.059,.3461,-1.3595;1.7596,1.311,-.4134;3.3733,-.7013,.808;2.6147,-.5855,2.1245;-1.206,-2.7611,-.8967;-1.1614,1.5086,1.9988;1.4689,.4132,-2.3686;1.1373,-.6893,-1.0299;1.2573,1.357,.551;1.7746,2.3193,-.8323;2.9289,-1.4655,.1661;4.4125,-.9928,.9822;1.562,-.3435,1.9657;2.6535,-1.5442,2.6531;3.055,.1785,2.7715;-2.2532,-3.0574,-.8132;-.5591,-3.6091,-.6795;-.9988,-2.3816,-1.9;-2.1694,1.4861,2.416;-1.0768,2.3056,1.2563;-.4317,1.6623,2.7917; Gaussian 16 GINC-HAMILTON03 APULGAR Optimization Thiometon CONF235 octanol EM64L-G16RevC.01 75 C1[X(C6H15O2PS3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7528,.7267,-1.5681;3.5229,.8705,-.1462;-3.5287,-.2234,.0603;-1.5803,-.306,.0845;-.8845,-1.7618,.1046;-.8348,.223,1.4133;1.059,.3461,-1.3595;1.7596,1.311,-.4134;3.3733,-.7013,.808;2.6147,-.5855,2.1245;-1.206,-2.7611,-.8967;-1.1614,1.5086,1.9988;1.4689,.4132,-2.3686;1.1373,-.6893,-1.0299;1.2573,1.357,.551;1.7746,2.3193,-.8323;2.9289,-1.4655,.1661;4.4125,-.9928,.9822;1.562,-.3435,1.9657;2.6535,-1.5442,2.6531;3.055,.1785,2.7715;-2.2532,-3.0574,-.8132;-.5591,-3.6091,-.6795;-.9988,-2.3816,-1.9;-2.1694,1.4861,2.416;-1.0768,2.3056,1.2563;-.4317,1.6623,2.7917; Optimization Thiometon CONF235 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 32 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1/Thiometon/gaussian/octanol/CONF235/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 7 8 9 4 5 6 11 12 8 13 14 15 16 10 17 18 19 20 21 22 23 24 25 26 27 2.1171 1.8631 1.8371 1.8449 1.9503 1.6136 1.6129 1.4507 1.4499 1.5221 1.0913 1.0894 1.0883 1.0919 1.5238 1.0925 1.0932 1.0918 1.0955 1.0936 1.0915 1.0884 1.0925 1.0912 1.0925 1.0884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 13 2 2 2 7 7 15 2 2 2 10 10 17 9 9 9 19 19 20 5 5 5 22 22 23 6 6 6 25 25 26 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 9 3 5 6 5 6 6 11 12 8 13 14 13 14 14 7 15 16 15 16 16 10 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 101.1309 101.637 111.1094 106.3391 107.6035 117.9778 117.2627 94.9513 121.1509 121.2927 112.808 104.4273 107.3306 111.2818 112.4196 108.1346 112.3418 108.9171 105.3089 111.4183 110.6826 107.9006 114.9894 108.9661 103.4411 110.9925 110.8473 107.0894 111.7927 109.4357 111.3337 107.354 108.6234 108.1554 110.2921 105.5026 110.6421 110.0884 110.2689 109.9487 110.1325 110.7881 105.5631 110.2667 110.108 109.8862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 7 7 7 4 4 4 9 9 9 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 13 13 13 14 14 14 2 2 2 17 17 17 18 18 18 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 4 4 4 7 7 7 8 8 8 9 9 9 5 5 5 6 6 6 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 3 5 6 8 13 14 7 15 16 10 17 18 11 11 11 12 12 12 22 23 24 25 26 27 2 15 16 2 15 16 2 15 16 19 20 21 19 20 21 19 20 21 -175.1359 -45.5514 55.2483 -85.5046 153.5146 38.8725 -68.4613 55.4703 170.9811 -59.1185 66.1993 179.8786 -71.4249 54.0753 178.5925 76.7737 -49.2816 -174.3374 -64.3665 176.7793 57.9082 68.2287 -54.0333 -172.9421 176.9125 54.3834 -65.6829 -66.0953 171.3755 51.3092 55.3741 -67.155 172.7787 65.9709 -175.231 -55.7231 -58.2864 60.5117 -179.9804 -177.163 -58.3649 61.1429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00231 0.00265 0.00293 0.00340 0.00479 0.00708 0.00891 0.00911 0.01380 0.02292 0.03974 0.04221 0.04369 0.04492 0.04510 0.04712 0.05095 0.05691 0.08392 0.08394 0.08398 0.08412 0.08910 0.09064 0.09209 0.10247 0.10623 0.10734 0.11343 0.11553 0.12269 0.12405 0.12629 0.13787 0.13930 0.14240 0.14387 0.15121 0.16182 0.16445 0.16606 0.17362 0.17670 0.18689 0.18834 0.18890 0.18925 0.19131 0.22483 0.23385 0.23580 0.26390 0.29372 0.29765 0.29918 0.32022 0.32943 0.33094 0.33221 0.33595 0.33606 0.33631 0.33790 0.33924 0.34130 0.34155 0.34267 0.34552 0.34555 0.34944 0.35386 0.36421 0.37956 0.39018 0.48963 Angle between quadratic step and forces= 67.94 degrees. 1 2 3 0.02206146 0.00022803 0.00000003 0.00015960 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 4.00071 3.52078 3.47158 3.48628 3.68555 3.04929 3.04801 2.74152 2.73988 2.87640 2.06224 2.05868 2.05657 2.06343 2.87957 2.06447 2.06588 2.06321 2.07012 2.06668 2.06267 2.05672 2.06457 2.06199 2.06456 2.05685 1.76507 1.77390 1.93923 1.85597 1.87804 2.05910 2.04662 1.65721 2.11448 2.11696 1.96887 1.82260 1.87327 1.94223 1.96209 1.88730 1.96073 1.90096 1.83799 1.94462 1.93178 1.88322 2.00694 1.90182 1.80539 1.93718 1.93465 1.86906 1.95115 1.91001 1.94314 1.87368 1.89584 1.88767 1.92496 1.84137 1.93107 1.92140 1.92456 1.91897 1.92217 1.93362 1.84242 1.92452 1.92175 1.91788 -3.05670 -0.79502 0.96427 -1.49234 2.67934 0.67845 -1.19487 0.96814 2.98418 -1.03181 1.15540 3.13947 -1.24660 0.94379 3.11703 1.33995 -0.86013 -3.04276 -1.12341 3.08538 1.01069 1.19081 -0.94306 -3.01841 3.08771 0.94917 -1.14638 -1.15358 2.99107 0.89552 0.96646 -1.17208 3.01556 1.15141 -3.05836 -0.97255 -1.01729 1.05613 -3.14125 -3.09208 -1.01866 1.06715 -0.00014 -0.00008 -0.00008 -0.00015 0.00021 0.00017 0.00016 -0.00011 -0.00011 -0.00000 -0.00005 0.00005 0.00002 -0.00002 0.00003 -0.00004 -0.00004 0.00004 -0.00001 -0.00003 -0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00003 -0.00000 -0.00042 0.00007 0.00003 -0.00016 -0.00004 0.00001 0.00008 -0.00001 -0.00016 0.00005 -0.00003 0.00003 -0.00001 -0.00007 0.00003 -0.00012 0.00005 0.00002 -0.00000 0.00008 -0.00001 -0.00001 -0.00008 0.00001 0.00001 0.00005 0.00001 -0.00008 -0.00005 0.00001 0.00006 0.00003 0.00002 -0.00002 -0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00008 -0.00006 -0.00002 0.00007 0.00008 0.00004 0.00013 0.00007 0.00009 0.00011 0.00006 0.00004 -0.00009 0.00001 0.00005 -0.00011 -0.00007 -0.00008 -0.00004 -0.00006 -0.00007 0.00000 0.00002 0.00001 0.00005 0.00008 0.00005 0.00004 0.00007 0.00004 0.00003 0.00006 0.00002 -0.00004 -0.00004 -0.00004 0.00006 0.00006 0.00006 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 -0.00117 -0.00053 -0.00013 0.00019 0.00078 0.00044 0.00077 -0.00039 -0.00009 -0.00010 -0.00011 0.00014 -0.00014 -0.00010 0.00025 -0.00020 -0.00016 0.00016 -0.00008 -0.00005 -0.00005 -0.00002 -0.00002 0.00002 -0.00001 -0.00006 0.00040 -0.00117 0.00039 0.00036 -0.00036 -0.00053 0.00005 0.00004 -0.00032 -0.00161 0.00053 -0.00020 0.00010 -0.00073 0.00027 0.00001 -0.00006 -0.00067 0.00023 0.00031 0.00000 0.00018 0.00006 -0.00104 0.00040 -0.00009 0.00035 0.00036 0.00036 -0.00062 0.00004 0.00067 -0.00043 -0.00001 -0.00081 0.00017 0.00091 0.00030 -0.00017 -0.00039 -0.00034 0.00028 0.00004 -0.00022 0.00005 0.00021 -0.00650 -0.00664 -0.00658 0.00112 0.00185 0.00189 0.00805 0.00792 0.00794 0.01425 0.01333 0.01351 -0.00545 -0.00501 -0.00516 -0.00842 -0.00869 -0.00810 -0.02442 -0.02445 -0.02457 0.01051 0.01084 0.01042 0.01435 0.01503 0.01460 0.01395 0.01464 0.01420 0.01362 0.01431 0.01387 0.00101 0.00166 0.00128 0.00243 0.00309 0.00271 0.00181 0.00247 0.00209 -0.00117 -0.00053 -0.00013 0.00019 0.00078 0.00044 0.00077 -0.00039 -0.00009 -0.00010 -0.00011 0.00014 -0.00014 -0.00010 0.00025 -0.00020 -0.00016 0.00016 -0.00008 -0.00005 -0.00005 -0.00002 -0.00002 0.00002 -0.00001 -0.00006 0.00040 -0.00117 0.00039 0.00036 -0.00036 -0.00053 0.00005 0.00004 -0.00032 -0.00161 0.00053 -0.00020 0.00010 -0.00073 0.00027 0.00001 -0.00006 -0.00067 0.00023 0.00031 0.00000 0.00018 0.00006 -0.00104 0.00040 -0.00009 0.00035 0.00036 0.00036 -0.00062 0.00004 0.00067 -0.00043 -0.00001 -0.00081 0.00017 0.00091 0.00030 -0.00017 -0.00039 -0.00034 0.00028 0.00004 -0.00022 0.00005 0.00021 -0.00650 -0.00664 -0.00658 0.00112 0.00185 0.00189 0.00805 0.00792 0.00794 0.01425 0.01333 0.01351 -0.00545 -0.00501 -0.00516 -0.00842 -0.00869 -0.00810 -0.02442 -0.02445 -0.02457 0.01051 0.01084 0.01042 0.01435 0.01503 0.01460 0.01395 0.01464 0.01420 0.01362 0.01431 0.01387 0.00101 0.00166 0.00128 0.00243 0.00309 0.00271 0.00181 0.00247 0.00209 3.99954 3.52025 3.47145 3.48647 3.68633 3.04973 3.04879 2.74113 2.73980 2.87630 2.06212 2.05882 2.05643 2.06333 2.87982 2.06428 2.06572 2.06337 2.07003 2.06663 2.06262 2.05670 2.06455 2.06201 2.06455 2.05679 1.76547 1.77273 1.93961 1.85633 1.87768 2.05857 2.04667 1.65725 2.11416 2.11534 1.96940 1.82240 1.87337 1.94150 1.96236 1.88731 1.96068 1.90029 1.83822 1.94492 1.93178 1.88340 2.00701 1.90078 1.80579 1.93709 1.93500 1.86943 1.95151 1.90940 1.94318 1.87435 1.89540 1.88766 1.92415 1.84154 1.93198 1.92171 1.92439 1.91858 1.92184 1.93390 1.84246 1.92429 1.92180 1.91808 -3.06320 -0.80166 0.95768 -1.49122 2.68118 0.68034 -1.18682 0.97606 2.99212 -1.01757 1.16873 -3.13020 -1.25205 0.93878 3.11187 1.33153 -0.86881 -3.05086 -1.14783 3.06093 0.98612 1.20133 -0.93222 -3.00799 3.10205 0.96420 -1.13179 -1.13963 3.00571 0.90972 0.98008 -1.15777 3.02943 1.15241 -3.05669 -0.97127 -1.01485 1.05922 -3.13854 -3.09026 -1.01619 1.06923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000419 0.000075 0.074905 0.022070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.089538e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 398 A 386 A 386 608 398 65 65 1272.4704933054 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0316900031 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.508233 0.000000 3.355571 7.138927 0.000000 2.117084 5.242118 1.950311 0.000000 3.001313 5.139729 3.059447 1.613616 0.000000 3.024738 4.673384 3.047495 1.612940 2.377941 0.000000 1.863117 2.796002 4.836054 3.078340 3.219332 3.360059 0.000000 2.826077 1.837080 5.526703 3.743941 4.086730 3.354248 1.522126 0.000000 4.970937 1.844860 6.958827 5.021754 4.443909 4.350725 3.339330 2.854054 0.000000 5.166931 2.846165 6.491028 4.673103 4.208088 3.613642 3.927599 3.281584 1.523800 0.000000 3.580703 6.009511 3.570818 2.670272 1.450749 3.791981 3.872928 5.060679 5.302717 5.334658 0.000000 3.674351 5.191413 3.515957 2.670787 3.789453 1.449884 4.190433 3.793353 5.183171 4.319710 5.159118 0.000000 2.382281 3.060595 5.592947 3.979003 4.047982 4.432409 1.091288 2.171076 3.867852 4.743263 4.404358 5.214681 0.000000 2.422238 2.984113 4.814234 2.962057 2.554395 3.269635 1.089405 2.183692 2.894464 3.484773 3.130695 4.391759 1.765723 0.000000 2.988037 2.419828 5.064035 3.321924 3.809612 2.531049 2.170501 1.088290 2.963107 2.844540 5.012226 2.822993 3.075671 2.588576 0.000000 3.076554 2.372001 5.948672 4.357472 4.960177 4.030593 2.164070 1.091922 3.790873 4.229199 5.890533 4.158401 2.467122 3.081642 1.762718 0.000000 4.622534 2.430449 6.576750 4.656524 3.825331 4.309439 3.017528 3.067888 1.092472 2.169841 4.461513 5.379008 3.476489 2.289671 3.302748 4.080859 0.000000 6.011715 2.352920 8.031439 6.098424 5.423972 5.403491 4.303659 3.780609 1.093216 2.168586 6.182581 6.193415 4.676470 3.855823 3.957534 4.606567 1.757994 0.000000 4.357905 3.127174 5.436905 3.662564 3.385324 2.523979 3.432999 2.904581 2.179288 1.091804 4.658310 3.293631 4.400914 3.045260 2.232883 3.868405 2.523035 3.084539 0.000000 5.880341 3.797706 6.832757 5.104510 4.365731 4.102210 4.713429 4.284231 2.152414 1.095458 5.383083 4.929586 5.518402 4.073605 3.845084 5.277016 2.503425 2.488008 1.762258 0.000000 5.799260 3.034911 7.131375 5.379622 5.137703 4.120262 4.590926 3.619950 2.174982 1.093638 6.344465 4.488181 5.384378 4.345208 3.090432 4.382891 3.083226 2.533049 1.775022 1.772758 0.000000 4.140145 7.016878 3.228213 2.971333 2.096288 4.210778 4.780521 5.945189 6.311671 6.199756 1.091515 5.472474 5.321548 4.141303 5.802720 6.718037 5.508805 7.205372 5.444561 6.195230 7.176166 0.000000 4.430157 6.083907 4.563787 3.540707 2.033045 4.375042 4.327170 5.445596 5.111950 5.203644 1.088369 5.807475 4.810930 3.394969 5.429110 6.372973 4.180458 5.858611 4.707487 5.068665 6.270297 1.786621 0.000000 3.135703 5.839362 3.860143 2.929890 2.101375 4.217724 3.459424 4.842976 5.410412 5.699155 1.092523 5.510081 3.757742 2.860796 5.007468 5.561488 4.531547 6.286349 5.065127 5.896757 6.694031 1.791994 1.785924 0.000000 4.296009 6.272632 3.212355 2.999100 4.188295 2.093286 5.096685 4.844834 6.171873 5.221513 5.471799 1.091156 6.105785 5.247875 3.903483 5.176907 6.305990 7.177865 4.180103 5.700800 5.397244 5.574750 6.175401 5.912429 0.000000 3.251899 5.018328 3.719973 2.906399 4.231621 2.102414 3.904302 3.438284 5.389413 4.768546 5.506687 1.092518 4.816828 4.370120 2.616372 3.534520 5.608406 6.409851 3.805757 5.539536 4.887891 5.867578 6.244873 5.651391 1.791672 0.000000 4.470519 4.989640 4.539574 3.538700 4.375976 2.033144 4.602862 3.898338 4.898900 3.844201 5.811173 1.088439 5.639231 4.753474 2.822485 4.293293 5.288577 5.812848 2.946147 4.451805 3.789269 6.211942 6.312862 6.219829 1.786598 1.785294 0.000000 C6H15O2PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7768,-.9806,-1.5067;3.574,-.2339,-.5917;-3.5243,.3793,-.1423;-1.61,.1039,.1093;-1.1229,-.6412,1.4552;-.6988,1.4149,.3384;.9756,-1.2133,-.9182;1.8733,-.0315,-1.2563;3.2819,-.1005,1.225;2.6499,1.2089,1.681;-1.6555,-1.9376,1.83;-.7985,2.5642,-.5398;1.3122,-2.1224,-1.4193;.9348,-1.4113,.1522;1.4578,.9027,-.8835;1.9956,.0632,-2.3372;2.6881,-.9568,1.553;4.281,-.2198,1.6524;1.6317,1.3207,1.303;2.596,1.2262,2.775;3.2399,2.0702,1.3552;-2.7241,-1.8618,2.039;-1.1175,-2.2234,2.7319;-1.4753,-2.6709,1.0403;-1.7649,3.0537,-.4095;-.6616,2.2684,-1.5826;.0041,3.234,-.2365; 0.8756710 0.3184146 0.3142281 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= 386 RedAO= T EigKep= 2.16D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 392 392 392 392 392 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1924.36985229803 -1924.36985230 1 1.920405137317e+03 -7.103335875444e+03 1.986124383455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246401882 LenY= 4246243037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8327 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2821185313. 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= 74691 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.48D-14 1.19D-09 XBig12= 1.98D+02 4.51D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.48D-14 1.19D-09 XBig12= 3.78D+01 9.09D-01. 81 vectors produced by pass 2 Test12= 2.48D-14 1.19D-09 XBig12= 6.08D-01 7.86D-02. 81 vectors produced by pass 3 Test12= 2.48D-14 1.19D-09 XBig12= 4.18D-03 8.68D-03. 81 vectors produced by pass 4 Test12= 2.48D-14 1.19D-09 XBig12= 2.82D-05 4.57D-04. 66 vectors produced by pass 5 Test12= 2.48D-14 1.19D-09 XBig12= 5.40D-08 2.17D-05. 18 vectors produced by pass 6 Test12= 2.48D-14 1.19D-09 XBig12= 6.96D-11 9.28D-07. 3 vectors produced by pass 7 Test12= 2.48D-14 1.19D-09 XBig12= 8.38D-14 3.49D-08. 1 vectors produced by pass 8 Test12= 2.48D-14 1.19D-09 XBig12= 1.06D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 493 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.169 -11.145 199.017 -1.573 3.805 204.249 295.482 -15.924 216.037 2.394 7.866 232.868 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16950.200S 2024-01-15T16:28:31.000 -88.86465 -88.83839 -88.81748 -77.19714 -19.16908 -19.16823 -10.22833 -10.22782 -10.21189 -10.20010 -10.19390 -10.15681 -7.95116 -7.92439 -7.90535 -6.67955 -5.91476 -5.91108 -5.90539 -5.88829 -5.88464 -5.87823 -5.86972 -5.86212 -5.86181 -4.84159 -4.84138 -4.83957 -1.09083 -1.04777 -0.82953 -0.79576 -0.76860 -0.73001 -0.71652 -0.69696 -0.67023 -0.62571 -0.57503 -0.56874 -0.52316 -0.50370 -0.49059 -0.46967 -0.46693 -0.45711 -0.44690 -0.44501 -0.42385 -0.41649 -0.40314 -0.39217 -0.38306 -0.37290 -0.36648 -0.36278 -0.34234 -0.33403 -0.32493 -0.30927 -0.30540 -0.27761 -0.25587 -0.25174 -0.22816 -0.02120 -0.00578 0.00523 0.00918 0.01084 0.01646 0.01964 0.02587 0.02788 0.03134 0.04150 0.04427 0.04831 0.05766 0.05851 0.06680 0.06811 0.07139 0.07592 0.07677 0.08047 0.08677 0.08981 0.09404 0.09616 0.10193 0.10603 0.10744 0.11006 0.11285 0.11739 0.12150 0.12727 0.12968 0.13750 0.14087 0.14539 0.14951 0.15500 0.15695 0.16305 0.16888 0.17027 0.17431 0.17951 0.18406 0.18728 0.19409 0.19776 0.19817 0.21241 0.21790 0.21980 0.22437 0.22833 0.23258 0.23782 0.23868 0.24204 0.25653 0.26369 0.26866 0.28204 0.28470 0.29292 0.29986 0.30324 0.30727 0.30984 0.32278 0.32824 0.33529 0.33740 0.34445 0.34876 0.35130 0.35534 0.35729 0.35767 0.36977 0.37714 0.38756 0.39133 0.40179 0.41124 0.41930 0.43354 0.44679 0.46034 0.46471 0.47820 0.48141 0.48589 0.50201 0.51321 0.52143 0.52625 0.53847 0.54850 0.56528 0.59300 0.60144 0.61758 0.62099 0.62414 0.63737 0.64242 0.65081 0.65550 0.66779 0.67232 0.68004 0.68477 0.70456 0.70692 0.71074 0.72273 0.73180 0.73570 0.73924 0.74636 0.76626 0.78297 0.79009 0.80665 0.82139 0.82837 0.83513 0.85798 0.86403 0.86855 0.88031 0.88266 0.88617 0.89325 0.91407 0.92259 0.92798 0.94985 0.95343 0.95960 0.99807 1.01457 1.02346 1.02518 1.04008 1.05110 1.08111 1.09022 1.11048 1.11258 1.11937 1.12289 1.15102 1.16029 1.19869 1.21986 1.24058 1.24785 1.27760 1.28219 1.32063 1.34266 1.40094 1.40690 1.41060 1.44239 1.45097 1.48633 1.50497 1.53319 1.54336 1.55258 1.56089 1.56490 1.58073 1.58531 1.58806 1.59177 1.61019 1.61563 1.62770 1.63973 1.64343 1.65716 1.66257 1.66766 1.67913 1.68226 1.68985 1.69748 1.71100 1.71529 1.72814 1.73133 1.74395 1.75932 1.76674 1.76845 1.79044 1.81049 1.83580 1.86111 1.86762 1.87745 1.88926 1.89528 1.91904 1.95572 1.97157 1.99388 2.00960 2.03255 2.04296 2.05817 2.08065 2.10629 2.12698 2.13067 2.14097 2.14733 2.17438 2.19363 2.20247 2.22019 2.27375 2.30702 2.33378 2.35486 2.43924 2.44612 2.47580 2.47944 2.48706 2.49452 2.50042 2.52087 2.52197 2.55049 2.55866 2.56660 2.57813 2.59096 2.60363 2.60468 2.62294 2.62916 2.64340 2.65480 2.68491 2.72395 2.75355 2.76918 2.78450 2.79106 2.80897 2.82705 2.85311 2.88785 2.90385 2.93556 2.98020 2.98703 3.01887 3.04201 3.07366 3.10561 3.12800 3.14984 3.16241 3.27366 3.31251 3.33516 3.39757 3.73399 3.77022 3.77757 3.78838 3.79392 3.80838 3.81694 3.82378 3.83944 4.00346 4.02135 4.10493 4.17793 5.03367 5.07751 5.09022 5.11516 5.44025 5.49571 7.14478 7.91502 7.94734 7.96821 13.90920 13.96174 13.98288 17.34430 17.34735 17.35905 17.36183 17.43809 17.45018 17.47245 17.48654 17.50474 23.83253 23.84289 23.87436 23.90918 23.92632 23.98719 49.88504 49.90732 163.26764 189.09974 189.12085 189.16050 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.420531 0.068362 -0.167562 -0.461289 -0.113616 -0.109049 -0.673920 -0.275487 -0.265067 -0.669452 -0.347354 -0.398534 0.232269 0.242227 0.225032 0.218092 0.200647 0.199063 0.170685 0.158984 0.161722 0.199714 0.192029 0.195142 0.202465 0.198743 0.195624 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S S P O O C C C C C C 0.420531 0.068362 -0.167562 -0.461289 -0.113616 -0.109049 -0.199424 0.167637 0.134644 -0.178061 0.239530 0.198298 0.00000 1.15043722e+00 -2.76499976e-01 6.10169069e-01 2.66169216e+02 -1.11446263e+01 1.99016913e+02 -1.57271833e+00 3.80490737e+00 2.04249041e+02 -0.0017 0.0030 0.0032 4.5439 8.0965 14.9742 32.2029 39.1750 58.9047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3463 38.1999 58.7178 75.4853 80.7867 106.6506 127.9718 134.5827 141.6421 153.3249 175.7870 186.5918 207.5395 217.3066 253.5318 276.4463 286.1211 322.2705 360.0831 377.3040 388.1364 409.8434 463.0974 617.9266 629.7492 660.8898 720.5502 754.2895 763.6496 784.6736 788.5206 966.1639 985.1883 997.4024 1034.3946 1061.4372 1064.7935 1080.6745 1170.1194 1170.7010 1173.6168 1190.1355 1194.4454 1253.9818 1277.9100 1311.2686 1314.0221 1330.9331 1413.2471 1461.3789 1466.1924 1471.9005 1474.3047 1476.7773 1481.5794 1481.9769 1485.5878 1486.8346 1487.7364 1503.8830 3021.3453 3040.9703 3042.3208 3048.5540 3072.8242 3077.9443 3080.3637 3088.6066 3113.1257 3120.7110 3122.9127 3128.2773 3146.1463 3153.3613 3154.1162 4.7369 4.0948 3.4811 3.1303 3.4910 3.1713 1.5835 1.4587 1.4631 1.9246 3.3683 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0.248572e+01 0.395453 0.910564 7 0.217044e+01 0.336547 0.774929 8 0.209350e+01 0.320873 0.738838 9 0.201954e+01 0.305252 0.702868 10 0.191264e+01 0.281634 0.648486 11 0.174870e+01 0.242715 0.558871 12 0.168462e+01 0.226502 0.521539 13 0.158058e+01 0.198817 0.457792 14 0.153943e+01 0.187360 0.431413 15 0.141685e+01 0.151324 0.348437 16 0.135761e+01 0.132774 0.305724 17 0.133582e+01 0.125747 0.289544 18 0.126767e+01 0.103007 0.237182 19 0.121350e+01 0.084038 0.193505 20 0.119318e+01 0.076706 0.176623 21 0.118156e+01 0.072454 0.166832 22 0.116060e+01 0.064683 0.148937 23 0.111984e+01 0.049157 0.113189 24 0.105340e+01 0.022594 0.052026 0.100000e+01 0.000000 0.000000 0.151652e+09 8.180849 18.837101 0.293210e+07 6.467179 14.891229 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9241 -0.7028 1.5509 3.3837 -129.7304 -93.4001 -101.8327 2.9968 1.3994 -7.5985 -21.4093 14.9210 6.4884 2.9968 1.3994 -7.5985 16.9883 13.4281 14.7678 -12.2373 -5.0247 40.4533 10.7810 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1924.3698523 4.652E-9 7.804E-5 0.2147633 0.2319869 -1924.1378654 -1924.1369212 -1924.2017011 -15.5654615,10.3507023,5.2147592,-4.0149372,0.0280841,5.7776105 C01 [X(C6H15O2P1S3)] 1.225204 -0.5031094 0.1342405 -0.8983916 -0.2551529 0.1794579 -0.1995349 -0.3633583 0.0479169 0.1941852 0.0611557 -0.4667088 -0.3111281 -0.0011207 -0.0925751 -0.0237547 -0.2217097 0.0115373 -0.1557479 -0.0364944 -0.3334141 -1.6750371 -0.0495702 0.0952791 -0.0939556 -0.550751 -0.0038769 0.1921515 0.0040232 -0.551666 3.4951374 0.0608838 -0.1197752 0.3204044 2.3616528 0.036349 -0.5147351 -0.008543 2.3826217 -1.0256056 0.3389998 0.0107163 0.0826339 -2.0850109 -0.3203125 0.0657837 -0.2916318 -0.9517194 -1.1240411 -0.1397945 -0.3406292 -0.1154702 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-0.000005291 0.000003007 -0.000008252 -0.000015358 -0.000013199 -0.000029602 -0.000016230 -0.000015352 -0.000023895 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7528,.7267,-1.5681;3.5229,.8705,-.1462;-3.5287,-.2234,.0603;-1.5803,-.306,.0845;-.8845,-1.7618,.1046;-.8348,.223,1.4133;1.059,.3461,-1.3595;1.7596,1.311,-.4134;3.3733,-.7013,.808;2.6147,-.5855,2.1245;-1.206,-2.7611,-.8967;-1.1614,1.5086,1.9988;1.4689,.4132,-2.3686;1.1373,-.6893,-1.0299;1.2573,1.357,.551;1.7746,2.3193,-.8323;2.9289,-1.4655,.1661;4.4125,-.9928,.9822;1.562,-.3435,1.9657;2.6535,-1.5442,2.6531;3.055,.1785,2.7715;-2.2532,-3.0574,-.8132;-.5591,-3.6091,-.6795;-.9988,-2.3816,-1.9;-2.1694,1.4861,2.416;-1.0768,2.3056,1.2563;-.4317,1.6623,2.7917; Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H15O2PS3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7528,.7267,-1.5681;3.5229,.8705,-.1462;-3.5287,-.2234,.0603;-1.5803,-.306,.0845;-.8845,-1.7618,.1046;-.8348,.223,1.4133;1.059,.3461,-1.3595;1.7596,1.311,-.4134;3.3733,-.7013,.808;2.6147,-.5855,2.1245;-1.206,-2.7611,-.8967;-1.1614,1.5086,1.9988;1.4689,.4132,-2.3686;1.1373,-.6893,-1.0299;1.2573,1.357,.551;1.7746,2.3193,-.8323;2.9289,-1.4655,.1661;4.4125,-.9928,.9822;1.562,-.3435,1.9657;2.6535,-1.5442,2.6531;3.055,.1785,2.7715;-2.2532,-3.0574,-.8132;-.5591,-3.6091,-.6795;-.9988,-2.3816,-1.9;-2.1694,1.4861,2.416;-1.0768,2.3056,1.2563;-.4317,1.6623,2.7917; oldchk=/home/apulgar/almacen/pesticidas/G1/Thiometon/gaussian/octanol/CONF235/o #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 Thiometon CONF235 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 32 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 398 A 386 A 386 608 398 65 65 1272.4704933054 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0316900031 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.508233 0.000000 3.355571 7.138927 0.000000 2.117084 5.242118 1.950311 0.000000 3.001313 5.139729 3.059447 1.613616 0.000000 3.024738 4.673384 3.047495 1.612940 2.377941 0.000000 1.863117 2.796002 4.836054 3.078340 3.219332 3.360059 0.000000 2.826077 1.837080 5.526703 3.743941 4.086730 3.354248 1.522126 0.000000 4.970937 1.844860 6.958827 5.021754 4.443909 4.350725 3.339330 2.854054 0.000000 5.166931 2.846165 6.491028 4.673103 4.208088 3.613642 3.927599 3.281584 1.523800 0.000000 3.580703 6.009511 3.570818 2.670272 1.450749 3.791981 3.872928 5.060679 5.302717 5.334658 0.000000 3.674351 5.191413 3.515957 2.670787 3.789453 1.449884 4.190433 3.793353 5.183171 4.319710 5.159118 0.000000 2.382281 3.060595 5.592947 3.979003 4.047982 4.432409 1.091288 2.171076 3.867852 4.743263 4.404358 5.214681 0.000000 2.422238 2.984113 4.814234 2.962057 2.554395 3.269635 1.089405 2.183692 2.894464 3.484773 3.130695 4.391759 1.765723 0.000000 2.988037 2.419828 5.064035 3.321924 3.809612 2.531049 2.170501 1.088290 2.963107 2.844540 5.012226 2.822993 3.075671 2.588576 0.000000 3.076554 2.372001 5.948672 4.357472 4.960177 4.030593 2.164070 1.091922 3.790873 4.229199 5.890533 4.158401 2.467122 3.081642 1.762718 0.000000 4.622534 2.430449 6.576750 4.656524 3.825331 4.309439 3.017528 3.067888 1.092472 2.169841 4.461513 5.379008 3.476489 2.289671 3.302748 4.080859 0.000000 6.011715 2.352920 8.031439 6.098424 5.423972 5.403491 4.303659 3.780609 1.093216 2.168586 6.182581 6.193415 4.676470 3.855823 3.957534 4.606567 1.757994 0.000000 4.357905 3.127174 5.436905 3.662564 3.385324 2.523979 3.432999 2.904581 2.179288 1.091804 4.658310 3.293631 4.400914 3.045260 2.232883 3.868405 2.523035 3.084539 0.000000 5.880341 3.797706 6.832757 5.104510 4.365731 4.102210 4.713429 4.284231 2.152414 1.095458 5.383083 4.929586 5.518402 4.073605 3.845084 5.277016 2.503425 2.488008 1.762258 0.000000 5.799260 3.034911 7.131375 5.379622 5.137703 4.120262 4.590926 3.619950 2.174982 1.093638 6.344465 4.488181 5.384378 4.345208 3.090432 4.382891 3.083226 2.533049 1.775022 1.772758 0.000000 4.140145 7.016878 3.228213 2.971333 2.096288 4.210778 4.780521 5.945189 6.311671 6.199756 1.091515 5.472474 5.321548 4.141303 5.802720 6.718037 5.508805 7.205372 5.444561 6.195230 7.176166 0.000000 4.430157 6.083907 4.563787 3.540707 2.033045 4.375042 4.327170 5.445596 5.111950 5.203644 1.088369 5.807475 4.810930 3.394969 5.429110 6.372973 4.180458 5.858611 4.707487 5.068665 6.270297 1.786621 0.000000 3.135703 5.839362 3.860143 2.929890 2.101375 4.217724 3.459424 4.842976 5.410412 5.699155 1.092523 5.510081 3.757742 2.860796 5.007468 5.561488 4.531547 6.286349 5.065127 5.896757 6.694031 1.791994 1.785924 0.000000 4.296009 6.272632 3.212355 2.999100 4.188295 2.093286 5.096685 4.844834 6.171873 5.221513 5.471799 1.091156 6.105785 5.247875 3.903483 5.176907 6.305990 7.177865 4.180103 5.700800 5.397244 5.574750 6.175401 5.912429 0.000000 3.251899 5.018328 3.719973 2.906399 4.231621 2.102414 3.904302 3.438284 5.389413 4.768546 5.506687 1.092518 4.816828 4.370120 2.616372 3.534520 5.608406 6.409851 3.805757 5.539536 4.887891 5.867578 6.244873 5.651391 1.791672 0.000000 4.470519 4.989640 4.539574 3.538700 4.375976 2.033144 4.602862 3.898338 4.898900 3.844201 5.811173 1.088439 5.639231 4.753474 2.822485 4.293293 5.288577 5.812848 2.946147 4.451805 3.789269 6.211942 6.312862 6.219829 1.786598 1.785294 0.000000 C6H15O2PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7768,-.9806,-1.5067;3.574,-.2339,-.5917;-3.5243,.3793,-.1423;-1.61,.1039,.1093;-1.1229,-.6412,1.4552;-.6988,1.4149,.3384;.9756,-1.2133,-.9182;1.8733,-.0315,-1.2563;3.2819,-.1005,1.225;2.6499,1.2089,1.681;-1.6555,-1.9376,1.83;-.7985,2.5642,-.5398;1.3122,-2.1224,-1.4193;.9348,-1.4113,.1522;1.4578,.9027,-.8835;1.9956,.0632,-2.3372;2.6881,-.9568,1.553;4.281,-.2198,1.6524;1.6317,1.3207,1.303;2.596,1.2262,2.775;3.2399,2.0702,1.3552;-2.7241,-1.8618,2.039;-1.1175,-2.2234,2.7319;-1.4753,-2.6709,1.0403;-1.7649,3.0537,-.4095;-.6616,2.2684,-1.5826;.0041,3.234,-.2365; 0.8756710 0.3184146 0.3142281 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= 386 RedAO= T EigKep= 2.16D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 392 392 392 392 392 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1924.36985229794 -1924.36985230 1 1.920405136851e+03 -7.103335881873e+03 1.986124390350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246401882 LenY= 4246243037 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. PT323.700S 2024-01-15T16:28:46.000 -88.86465 -88.83839 -88.81748 -77.19714 -19.16908 -19.16823 -10.22833 -10.22782 -10.21189 -10.20010 -10.19390 -10.15681 -7.95116 -7.92439 -7.90535 -6.67955 -5.91476 -5.91108 -5.90539 -5.88829 -5.88464 -5.87823 -5.86972 -5.86212 -5.86181 -4.84159 -4.84138 -4.83957 -1.09083 -1.04777 -0.82953 -0.79576 -0.76860 -0.73001 -0.71652 -0.69696 -0.67023 -0.62571 -0.57503 -0.56874 -0.52316 -0.50370 -0.49059 -0.46967 -0.46693 -0.45711 -0.44690 -0.44501 -0.42385 -0.41649 -0.40314 -0.39217 -0.38306 -0.37290 -0.36648 -0.36278 -0.34234 -0.33403 -0.32493 -0.30927 -0.30540 -0.27761 -0.25587 -0.25174 -0.22816 -0.02120 -0.00578 0.00523 0.00918 0.01084 0.01646 0.01964 0.02587 0.02788 0.03134 0.04150 0.04427 0.04831 0.05766 0.05851 0.06680 0.06811 0.07139 0.07592 0.07677 0.08047 0.08677 0.08981 0.09404 0.09616 0.10193 0.10603 0.10744 0.11006 0.11285 0.11739 0.12150 0.12727 0.12968 0.13750 0.14087 0.14539 0.14951 0.15500 0.15695 0.16305 0.16888 0.17027 0.17431 0.17951 0.18406 0.18728 0.19409 0.19776 0.19817 0.21241 0.21790 0.21980 0.22437 0.22833 0.23258 0.23782 0.23868 0.24204 0.25653 0.26369 0.26866 0.28204 0.28470 0.29292 0.29986 0.30324 0.30727 0.30984 0.32278 0.32824 0.33529 0.33740 0.34445 0.34876 0.35130 0.35534 0.35729 0.35767 0.36977 0.37714 0.38756 0.39133 0.40179 0.41124 0.41930 0.43354 0.44679 0.46034 0.46471 0.47820 0.48141 0.48589 0.50201 0.51321 0.52143 0.52625 0.53847 0.54850 0.56528 0.59300 0.60144 0.61758 0.62099 0.62414 0.63737 0.64242 0.65081 0.65550 0.66779 0.67232 0.68004 0.68477 0.70456 0.70692 0.71074 0.72273 0.73180 0.73570 0.73924 0.74636 0.76626 0.78297 0.79009 0.80665 0.82139 0.82837 0.83513 0.85798 0.86403 0.86855 0.88031 0.88266 0.88617 0.89325 0.91407 0.92259 0.92798 0.94985 0.95343 0.95960 0.99807 1.01457 1.02346 1.02518 1.04008 1.05110 1.08111 1.09022 1.11048 1.11258 1.11937 1.12289 1.15102 1.16029 1.19869 1.21986 1.24058 1.24785 1.27760 1.28219 1.32063 1.34266 1.40094 1.40690 1.41060 1.44239 1.45097 1.48633 1.50497 1.53319 1.54336 1.55258 1.56089 1.56490 1.58073 1.58531 1.58806 1.59177 1.61019 1.61563 1.62770 1.63973 1.64343 1.65716 1.66257 1.66766 1.67913 1.68226 1.68985 1.69748 1.71100 1.71529 1.72814 1.73133 1.74395 1.75932 1.76674 1.76845 1.79044 1.81049 1.83580 1.86111 1.86762 1.87745 1.88926 1.89528 1.91904 1.95572 1.97157 1.99388 2.00960 2.03255 2.04296 2.05817 2.08065 2.10629 2.12698 2.13067 2.14097 2.14733 2.17438 2.19363 2.20247 2.22019 2.27375 2.30702 2.33378 2.35486 2.43924 2.44612 2.47580 2.47944 2.48706 2.49452 2.50042 2.52087 2.52197 2.55049 2.55866 2.56660 2.57813 2.59096 2.60363 2.60468 2.62294 2.62916 2.64340 2.65480 2.68491 2.72395 2.75355 2.76918 2.78450 2.79106 2.80897 2.82705 2.85311 2.88785 2.90385 2.93556 2.98020 2.98703 3.01887 3.04201 3.07366 3.10561 3.12800 3.14984 3.16241 3.27366 3.31251 3.33516 3.39757 3.73399 3.77022 3.77757 3.78838 3.79392 3.80838 3.81694 3.82378 3.83944 4.00346 4.02135 4.10493 4.17793 5.03367 5.07751 5.09022 5.11516 5.44025 5.49571 7.14478 7.91502 7.94734 7.96821 13.90920 13.96174 13.98288 17.34430 17.34735 17.35905 17.36183 17.43809 17.45018 17.47245 17.48654 17.50474 23.83253 23.84289 23.87436 23.90918 23.92632 23.98719 49.88504 49.90732 163.26764 189.09974 189.12085 189.16050 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.420530 0.068362 -0.167563 -0.461288 -0.113616 -0.109050 -0.673919 -0.275486 -0.265067 -0.669452 -0.347354 -0.398534 0.232268 0.242226 0.225032 0.218092 0.200647 0.199063 0.170685 0.158984 0.161722 0.199714 0.192029 0.195142 0.202465 0.198743 0.195624 -0.00000 2.9241 -0.7028 1.5509 3.3837 -129.7304 -93.4001 -101.8327 2.9969 1.3994 -7.5985 -21.4094 14.9210 6.4884 2.9969 1.3994 -7.5985 16.9884 13.4281 14.7678 -12.2373 -5.0248 40.4534 10.7810 -10.7779 7.2471 12.4614 -3955.8096 -849.6806 -870.8988 41.3556 96.4228 4.5529 -41.7290 -30.4697 -30.7528 -770.5053 -731.1021 -284.4999 -23.6318 -15.3815 10.9265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON03 APULGAR 2024-01-15T00:00:00.000 0 Wavefunction ThiometonCONF235 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1924.3698523 RMSD=7.871e-09 Dipole=1.2252057,-0.50311,0.1342406 Quadrupole=-15.565484,10.3507136,5.2147704,-4.0149403,0.0280846,5.7776107 PG=C01 [X(C6H15O2P1S3)] 0 -0.7528087915 0.7267374017 -1.5680552584 0 3.5229129728 0.8704850246 -0.1461894714 0 -3.5286805121 -0.2234347761 0.0603083056 0 -1.5802682879 -0.3060106306 0.0844541026 0 -0.8844835168 -1.7617695304 0.1046302333 0 -0.8347532435 0.2230361499 1.4133223837 0 1.0590487161 0.3461203913 -1.3594670816 0 1.7595624931 1.3110241502 -0.4133656212 0 3.3733333452 -0.701325097 0.8080356579 0 2.6147299931 -0.5854831212 2.1244965421 0 -1.2059666575 -2.7611421987 -0.8966563439 0 -1.1613683017 1.5086004047 1.9988237552 0 1.4689147064 0.4132341424 -2.3686328627 0 1.1372965504 -0.689278478 -1.0298754703 0 1.2573420926 1.3569580709 0.5510201431 0 1.7745824673 2.3192682955 -0.8323078995 0 2.9288584687 -1.4654594069 0.1661359465 0 4.4124991303 -0.9927598747 0.9821676036 0 1.5619842441 -0.3434957958 1.9657349794 0 2.6535135299 -1.5441661411 2.6531270979 0 3.0549723772 0.1784754398 2.7714872863 0 -2.2531805675 -3.0574206749 -0.8131812034 0 -0.5591248452 -3.6090748914 -0.6795100215 0 -0.9988257779 -2.3816270314 -1.8999843811 0 -2.1693929381 1.4860889252 2.4159584276 0 -1.0767689124 2.3055656019 1.2563376843 0 -0.4316528971 1.662252217 2.7916702609 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H15O2PS3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7528,.7267,-1.5681;3.5229,.8705,-.1462;-3.5287,-.2234,.0603;-1.5803,-.306,.0845;-.8845,-1.7618,.1046;-.8348,.223,1.4133;1.059,.3461,-1.3595;1.7596,1.311,-.4134;3.3733,-.7013,.808;2.6147,-.5855,2.1245;-1.206,-2.7611,-.8967;-1.1614,1.5086,1.9988;1.4689,.4132,-2.3686;1.1373,-.6893,-1.0299;1.2573,1.357,.551;1.7746,2.3193,-.8323;2.9289,-1.4655,.1661;4.4125,-.9928,.9822;1.562,-.3435,1.9657;2.6535,-1.5442,2.6531;3.055,.1785,2.7715;-2.2532,-3.0574,-.8132;-.5591,-3.6091,-.6795;-.9988,-2.3816,-1.9;-2.1694,1.4861,2.416;-1.0768,2.3056,1.2563;-.4317,1.6623,2.7917; oldchk=/home/apulgar/almacen/pesticidas/G1/Thiometon/gaussian/octanol/CONF235/o #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 Thiometon CONF235 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 32 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 398 A 386 A 386 608 398 65 65 1272.4704933054 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0316900031 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.508233 0.000000 3.355571 7.138927 0.000000 2.117084 5.242118 1.950311 0.000000 3.001313 5.139729 3.059447 1.613616 0.000000 3.024738 4.673384 3.047495 1.612940 2.377941 0.000000 1.863117 2.796002 4.836054 3.078340 3.219332 3.360059 0.000000 2.826077 1.837080 5.526703 3.743941 4.086730 3.354248 1.522126 0.000000 4.970937 1.844860 6.958827 5.021754 4.443909 4.350725 3.339330 2.854054 0.000000 5.166931 2.846165 6.491028 4.673103 4.208088 3.613642 3.927599 3.281584 1.523800 0.000000 3.580703 6.009511 3.570818 2.670272 1.450749 3.791981 3.872928 5.060679 5.302717 5.334658 0.000000 3.674351 5.191413 3.515957 2.670787 3.789453 1.449884 4.190433 3.793353 5.183171 4.319710 5.159118 0.000000 2.382281 3.060595 5.592947 3.979003 4.047982 4.432409 1.091288 2.171076 3.867852 4.743263 4.404358 5.214681 0.000000 2.422238 2.984113 4.814234 2.962057 2.554395 3.269635 1.089405 2.183692 2.894464 3.484773 3.130695 4.391759 1.765723 0.000000 2.988037 2.419828 5.064035 3.321924 3.809612 2.531049 2.170501 1.088290 2.963107 2.844540 5.012226 2.822993 3.075671 2.588576 0.000000 3.076554 2.372001 5.948672 4.357472 4.960177 4.030593 2.164070 1.091922 3.790873 4.229199 5.890533 4.158401 2.467122 3.081642 1.762718 0.000000 4.622534 2.430449 6.576750 4.656524 3.825331 4.309439 3.017528 3.067888 1.092472 2.169841 4.461513 5.379008 3.476489 2.289671 3.302748 4.080859 0.000000 6.011715 2.352920 8.031439 6.098424 5.423972 5.403491 4.303659 3.780609 1.093216 2.168586 6.182581 6.193415 4.676470 3.855823 3.957534 4.606567 1.757994 0.000000 4.357905 3.127174 5.436905 3.662564 3.385324 2.523979 3.432999 2.904581 2.179288 1.091804 4.658310 3.293631 4.400914 3.045260 2.232883 3.868405 2.523035 3.084539 0.000000 5.880341 3.797706 6.832757 5.104510 4.365731 4.102210 4.713429 4.284231 2.152414 1.095458 5.383083 4.929586 5.518402 4.073605 3.845084 5.277016 2.503425 2.488008 1.762258 0.000000 5.799260 3.034911 7.131375 5.379622 5.137703 4.120262 4.590926 3.619950 2.174982 1.093638 6.344465 4.488181 5.384378 4.345208 3.090432 4.382891 3.083226 2.533049 1.775022 1.772758 0.000000 4.140145 7.016878 3.228213 2.971333 2.096288 4.210778 4.780521 5.945189 6.311671 6.199756 1.091515 5.472474 5.321548 4.141303 5.802720 6.718037 5.508805 7.205372 5.444561 6.195230 7.176166 0.000000 4.430157 6.083907 4.563787 3.540707 2.033045 4.375042 4.327170 5.445596 5.111950 5.203644 1.088369 5.807475 4.810930 3.394969 5.429110 6.372973 4.180458 5.858611 4.707487 5.068665 6.270297 1.786621 0.000000 3.135703 5.839362 3.860143 2.929890 2.101375 4.217724 3.459424 4.842976 5.410412 5.699155 1.092523 5.510081 3.757742 2.860796 5.007468 5.561488 4.531547 6.286349 5.065127 5.896757 6.694031 1.791994 1.785924 0.000000 4.296009 6.272632 3.212355 2.999100 4.188295 2.093286 5.096685 4.844834 6.171873 5.221513 5.471799 1.091156 6.105785 5.247875 3.903483 5.176907 6.305990 7.177865 4.180103 5.700800 5.397244 5.574750 6.175401 5.912429 0.000000 3.251899 5.018328 3.719973 2.906399 4.231621 2.102414 3.904302 3.438284 5.389413 4.768546 5.506687 1.092518 4.816828 4.370120 2.616372 3.534520 5.608406 6.409851 3.805757 5.539536 4.887891 5.867578 6.244873 5.651391 1.791672 0.000000 4.470519 4.989640 4.539574 3.538700 4.375976 2.033144 4.602862 3.898338 4.898900 3.844201 5.811173 1.088439 5.639231 4.753474 2.822485 4.293293 5.288577 5.812848 2.946147 4.451805 3.789269 6.211942 6.312862 6.219829 1.786598 1.785294 0.000000 C6H15O2PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7768,-.9806,-1.5067;3.574,-.2339,-.5917;-3.5243,.3793,-.1423;-1.61,.1039,.1093;-1.1229,-.6412,1.4552;-.6988,1.4149,.3384;.9756,-1.2133,-.9182;1.8733,-.0315,-1.2563;3.2819,-.1005,1.225;2.6499,1.2089,1.681;-1.6555,-1.9376,1.83;-.7985,2.5642,-.5398;1.3122,-2.1224,-1.4193;.9348,-1.4113,.1522;1.4578,.9027,-.8835;1.9956,.0632,-2.3372;2.6881,-.9568,1.553;4.281,-.2198,1.6524;1.6317,1.3207,1.303;2.596,1.2262,2.775;3.2399,2.0702,1.3552;-2.7241,-1.8618,2.039;-1.1175,-2.2234,2.7319;-1.4753,-2.6709,1.0403;-1.7649,3.0537,-.4095;-.6616,2.2684,-1.5826;.0041,3.234,-.2365; 0.8756710 0.3184146 0.3142281 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= 386 RedAO= T EigKep= 2.16D-05 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 392 392 392 392 392 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1924.36985229794 -1924.36985230 1 1.920405136851e+03 -7.103335881873e+03 1.986124390350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246401882 LenY= 4246243037 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 4.9718 249.37 0.0034 0.000 64 66 0.22623 65 66 0.65184 65 67 -0.12154 -1924.18714204 2 Singlet-A 5.2259 237.25 0.0238 0.000 64 66 0.50612 65 66 -0.10075 65 67 0.41910 65 70 -0.12364 3 Singlet-A 5.2604 235.69 0.0244 0.000 63 66 0.18599 64 66 -0.38528 65 66 0.22713 65 67 0.43040 65 69 -0.10130 65 70 -0.17089 65 71 -0.10466 4 Singlet-A 5.4209 228.72 0.0125 0.000 63 66 0.62993 64 66 0.11883 65 68 -0.12061 65 70 0.18078 5 Singlet-A 5.5019 225.35 0.0281 0.000 63 66 -0.21045 65 67 0.26386 65 68 -0.30104 65 69 0.12118 65 70 0.46038 65 75 -0.13557 6 Singlet-A 5.6929 217.79 0.0356 0.000 62 66 0.28480 64 67 0.52562 65 68 0.28772 7 Singlet-A 5.7847 214.33 0.0295 0.000 63 69 -0.12086 64 67 -0.21127 65 68 0.47929 65 69 -0.14641 65 70 0.34826 8 Singlet-A 5.8214 212.98 0.0061 0.000 62 66 -0.17908 63 67 0.20805 63 69 0.18064 64 67 -0.11043 64 69 0.12466 65 67 0.14409 65 68 0.21709 65 69 0.47977 65 71 0.16114 9 Singlet-A 5.9619 207.96 0.0150 0.000 62 66 0.30431 63 67 -0.25539 63 69 -0.17523 64 67 -0.26062 64 69 -0.15017 65 69 0.11318 65 70 -0.10977 65 71 0.35775 65 72 0.10484 65 73 0.13037 10 Singlet-A 5.9696 207.69 0.0025 0.000 62 66 0.43441 63 69 0.14034 64 67 -0.20772 65 69 0.20031 65 71 -0.32324 65 72 -0.20079 65 73 -0.16715 PT7384S 2024-01-15T16:33:58.000 -88.86465 -88.83839 -88.81748 -77.19714 -19.16908 -19.16823 -10.22833 -10.22782 -10.21189 -10.20010 -10.19390 -10.15681 -7.95116 -7.92439 -7.90535 -6.67955 -5.91476 -5.91108 -5.90539 -5.88829 -5.88464 -5.87823 -5.86972 -5.86212 -5.86181 -4.84159 -4.84138 -4.83957 -1.09083 -1.04777 -0.82953 -0.79576 -0.76860 -0.73001 -0.71652 -0.69696 -0.67023 -0.62571 -0.57503 -0.56874 -0.52316 -0.50370 -0.49059 -0.46967 -0.46693 -0.45711 -0.44690 -0.44501 -0.42385 -0.41649 -0.40314 -0.39217 -0.38306 -0.37290 -0.36648 -0.36278 -0.34234 -0.33403 -0.32493 -0.30927 -0.30540 -0.27761 -0.25587 -0.25174 -0.22816 -0.02120 -0.00578 0.00523 0.00918 0.01084 0.01646 0.01964 0.02587 0.02788 0.03134 0.04150 0.04427 0.04831 0.05766 0.05851 0.06680 0.06811 0.07139 0.07592 0.07677 0.08047 0.08677 0.08981 0.09404 0.09616 0.10193 0.10603 0.10744 0.11006 0.11285 0.11739 0.12150 0.12727 0.12968 0.13750 0.14087 0.14539 0.14951 0.15500 0.15695 0.16305 0.16888 0.17027 0.17431 0.17951 0.18406 0.18728 0.19409 0.19776 0.19817 0.21241 0.21790 0.21980 0.22437 0.22833 0.23258 0.23782 0.23868 0.24204 0.25653 0.26369 0.26866 0.28204 0.28470 0.29292 0.29986 0.30324 0.30727 0.30984 0.32278 0.32824 0.33529 0.33740 0.34445 0.34876 0.35130 0.35534 0.35729 0.35767 0.36977 0.37714 0.38756 0.39133 0.40179 0.41124 0.41930 0.43354 0.44679 0.46034 0.46471 0.47820 0.48141 0.48589 0.50201 0.51321 0.52143 0.52625 0.53847 0.54850 0.56528 0.59300 0.60144 0.61758 0.62099 0.62414 0.63737 0.64242 0.65081 0.65550 0.66779 0.67232 0.68004 0.68477 0.70456 0.70692 0.71074 0.72273 0.73180 0.73570 0.73924 0.74636 0.76626 0.78297 0.79009 0.80665 0.82139 0.82837 0.83513 0.85798 0.86403 0.86855 0.88031 0.88266 0.88617 0.89325 0.91407 0.92259 0.92798 0.94985 0.95343 0.95960 0.99807 1.01457 1.02346 1.02518 1.04008 1.05110 1.08111 1.09022 1.11048 1.11258 1.11937 1.12289 1.15102 1.16029 1.19869 1.21986 1.24058 1.24785 1.27760 1.28219 1.32063 1.34266 1.40094 1.40690 1.41060 1.44239 1.45097 1.48633 1.50497 1.53319 1.54336 1.55258 1.56089 1.56490 1.58073 1.58531 1.58806 1.59177 1.61019 1.61563 1.62770 1.63973 1.64343 1.65716 1.66257 1.66766 1.67913 1.68226 1.68985 1.69748 1.71100 1.71529 1.72814 1.73133 1.74395 1.75932 1.76674 1.76845 1.79044 1.81049 1.83580 1.86111 1.86762 1.87745 1.88926 1.89528 1.91904 1.95572 1.97157 1.99388 2.00960 2.03255 2.04296 2.05817 2.08065 2.10629 2.12698 2.13067 2.14097 2.14733 2.17438 2.19363 2.20247 2.22019 2.27375 2.30702 2.33378 2.35486 2.43924 2.44612 2.47580 2.47944 2.48706 2.49452 2.50042 2.52087 2.52197 2.55049 2.55866 2.56660 2.57813 2.59096 2.60363 2.60468 2.62294 2.62916 2.64340 2.65480 2.68491 2.72395 2.75355 2.76918 2.78450 2.79106 2.80897 2.82705 2.85311 2.88785 2.90385 2.93556 2.98020 2.98703 3.01887 3.04201 3.07366 3.10561 3.12800 3.14984 3.16241 3.27366 3.31251 3.33516 3.39757 3.73399 3.77022 3.77757 3.78838 3.79392 3.80838 3.81694 3.82378 3.83944 4.00346 4.02135 4.10493 4.17793 5.03367 5.07751 5.09022 5.11516 5.44025 5.49571 7.14478 7.91502 7.94734 7.96821 13.90920 13.96174 13.98288 17.34430 17.34735 17.35905 17.36183 17.43809 17.45018 17.47245 17.48654 17.50474 23.83253 23.84289 23.87436 23.90918 23.92632 23.98719 49.88504 49.90732 163.26764 189.09974 189.12085 189.16050 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S S P O O C C C C C C H H H H H H H H H H H H H H H 0.420530 0.068362 -0.167563 -0.461288 -0.113616 -0.109050 -0.673919 -0.275486 -0.265067 -0.669452 -0.347354 -0.398534 0.232268 0.242226 0.225032 0.218092 0.200647 0.199063 0.170685 0.158984 0.161722 0.199714 0.192029 0.195142 0.202465 0.198743 0.195624 -0.00000 2.9241 -0.7028 1.5509 3.3837 -129.7304 -93.4001 -101.8327 2.9969 1.3994 -7.5985 -21.4094 14.9210 6.4884 2.9969 1.3994 -7.5985 16.9884 13.4281 14.7678 -12.2373 -5.0248 40.4534 10.7810 -10.7779 7.2471 12.4614 -3955.8096 -849.6806 -870.8988 41.3556 96.4228 4.5529 -41.7290 -30.4697 -30.7528 -770.5053 -731.1021 -284.4999 -23.6318 -15.3815 10.9265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON03 APULGAR 2024-01-15T00:00:00.000 0 Electronic spectrum Thiometon CONF235 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1924.3698523 RMSD=7.869e-09 PG=C01 [X(C6H15O2P1S3)] 0 -0.7528087915 0.7267374017 -1.5680552584 0 3.5229129728 0.8704850246 -0.1461894714 0 -3.5286805121 -0.2234347761 0.0603083056 0 -1.5802682879 -0.3060106306 0.0844541026 0 -0.8844835168 -1.7617695304 0.1046302333 0 -0.8347532435 0.2230361499 1.4133223837 0 1.0590487161 0.3461203913 -1.3594670816 0 1.7595624931 1.3110241502 -0.4133656212 0 3.3733333452 -0.701325097 0.8080356579 0 2.6147299931 -0.5854831212 2.1244965421 0 -1.2059666575 -2.7611421987 -0.8966563439 0 -1.1613683017 1.5086004047 1.9988237552 0 1.4689147064 0.4132341424 -2.3686328627 0 1.1372965504 -0.689278478 -1.0298754703 0 1.2573420926 1.3569580709 0.5510201431 0 1.7745824673 2.3192682955 -0.8323078995 0 2.9288584687 -1.4654594069 0.1661359465 0 4.4124991303 -0.9927598747 0.9821676036 0 1.5619842441 -0.3434957958 1.9657349794 0 2.6535135299 -1.5441661411 2.6531270979 0 3.0549723772 0.1784754398 2.7714872863 0 -2.2531805675 -3.0574206749 -0.8131812034 0 -0.5591248452 -3.6090748914 -0.6795100215 0 -0.9988257779 -2.3816270314 -1.8999843811 0 -2.1693929381 1.4860889252 2.4159584276 0 -1.0767689124 2.3055656019 1.2563376843 0 -0.4316528971 1.662252217 2.7916702609 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C6H15O2PS3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7528,.7267,-1.5681;3.5229,.8705,-.1462;-3.5287,-.2234,.0603;-1.5803,-.306,.0845;-.8845,-1.7618,.1046;-.8348,.223,1.4133;1.059,.3461,-1.3595;1.7596,1.311,-.4134;3.3733,-.7013,.808;2.6147,-.5855,2.1245;-1.206,-2.7611,-.8967;-1.1614,1.5086,1.9988;1.4689,.4132,-2.3686;1.1373,-.6893,-1.0299;1.2573,1.357,.551;1.7746,2.3193,-.8323;2.9289,-1.4655,.1661;4.4125,-.9928,.9822;1.562,-.3435,1.9657;2.6535,-1.5442,2.6531;3.055,.1785,2.7715;-2.2532,-3.0574,-.8132;-.5591,-3.6091,-.6795;-.9988,-2.3816,-1.9;-2.1694,1.4861,2.416;-1.0768,2.3056,1.2563;-.4317,1.6623,2.7917; oldchk=/home/apulgar/almacen/pesticidas/G1/Thiometon/gaussian/octanol/CONF235/o #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 Thiometon CONF235 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 32 32 32 31 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 635 A 635 917 707 65 65 1272.4704933054 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0316900031 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.508233 0.000000 3.355571 7.138927 0.000000 2.117084 5.242118 1.950311 0.000000 3.001313 5.139729 3.059447 1.613616 0.000000 3.024738 4.673384 3.047495 1.612940 2.377941 0.000000 1.863117 2.796002 4.836054 3.078340 3.219332 3.360059 0.000000 2.826077 1.837080 5.526703 3.743941 4.086730 3.354248 1.522126 0.000000 4.970937 1.844860 6.958827 5.021754 4.443909 4.350725 3.339330 2.854054 0.000000 5.166931 2.846165 6.491028 4.673103 4.208088 3.613642 3.927599 3.281584 1.523800 0.000000 3.580703 6.009511 3.570818 2.670272 1.450749 3.791981 3.872928 5.060679 5.302717 5.334658 0.000000 3.674351 5.191413 3.515957 2.670787 3.789453 1.449884 4.190433 3.793353 5.183171 4.319710 5.159118 0.000000 2.382281 3.060595 5.592947 3.979003 4.047982 4.432409 1.091288 2.171076 3.867852 4.743263 4.404358 5.214681 0.000000 2.422238 2.984113 4.814234 2.962057 2.554395 3.269635 1.089405 2.183692 2.894464 3.484773 3.130695 4.391759 1.765723 0.000000 2.988037 2.419828 5.064035 3.321924 3.809612 2.531049 2.170501 1.088290 2.963107 2.844540 5.012226 2.822993 3.075671 2.588576 0.000000 3.076554 2.372001 5.948672 4.357472 4.960177 4.030593 2.164070 1.091922 3.790873 4.229199 5.890533 4.158401 2.467122 3.081642 1.762718 0.000000 4.622534 2.430449 6.576750 4.656524 3.825331 4.309439 3.017528 3.067888 1.092472 2.169841 4.461513 5.379008 3.476489 2.289671 3.302748 4.080859 0.000000 6.011715 2.352920 8.031439 6.098424 5.423972 5.403491 4.303659 3.780609 1.093216 2.168586 6.182581 6.193415 4.676470 3.855823 3.957534 4.606567 1.757994 0.000000 4.357905 3.127174 5.436905 3.662564 3.385324 2.523979 3.432999 2.904581 2.179288 1.091804 4.658310 3.293631 4.400914 3.045260 2.232883 3.868405 2.523035 3.084539 0.000000 5.880341 3.797706 6.832757 5.104510 4.365731 4.102210 4.713429 4.284231 2.152414 1.095458 5.383083 4.929586 5.518402 4.073605 3.845084 5.277016 2.503425 2.488008 1.762258 0.000000 5.799260 3.034911 7.131375 5.379622 5.137703 4.120262 4.590926 3.619950 2.174982 1.093638 6.344465 4.488181 5.384378 4.345208 3.090432 4.382891 3.083226 2.533049 1.775022 1.772758 0.000000 4.140145 7.016878 3.228213 2.971333 2.096288 4.210778 4.780521 5.945189 6.311671 6.199756 1.091515 5.472474 5.321548 4.141303 5.802720 6.718037 5.508805 7.205372 5.444561 6.195230 7.176166 0.000000 4.430157 6.083907 4.563787 3.540707 2.033045 4.375042 4.327170 5.445596 5.111950 5.203644 1.088369 5.807475 4.810930 3.394969 5.429110 6.372973 4.180458 5.858611 4.707487 5.068665 6.270297 1.786621 0.000000 3.135703 5.839362 3.860143 2.929890 2.101375 4.217724 3.459424 4.842976 5.410412 5.699155 1.092523 5.510081 3.757742 2.860796 5.007468 5.561488 4.531547 6.286349 5.065127 5.896757 6.694031 1.791994 1.785924 0.000000 4.296009 6.272632 3.212355 2.999100 4.188295 2.093286 5.096685 4.844834 6.171873 5.221513 5.471799 1.091156 6.105785 5.247875 3.903483 5.176907 6.305990 7.177865 4.180103 5.700800 5.397244 5.574750 6.175401 5.912429 0.000000 3.251899 5.018328 3.719973 2.906399 4.231621 2.102414 3.904302 3.438284 5.389413 4.768546 5.506687 1.092518 4.816828 4.370120 2.616372 3.534520 5.608406 6.409851 3.805757 5.539536 4.887891 5.867578 6.244873 5.651391 1.791672 0.000000 4.470519 4.989640 4.539574 3.538700 4.375976 2.033144 4.602862 3.898338 4.898900 3.844201 5.811173 1.088439 5.639231 4.753474 2.822485 4.293293 5.288577 5.812848 2.946147 4.451805 3.789269 6.211942 6.312862 6.219829 1.786598 1.785294 0.000000 C6H15O2PS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.23176099999995 AuxInfo=1/0/N:7;8;9;10;11;12;5;6;4;1;2;3;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nS0S0S0P0O0O0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7768,-.9806,-1.5067;3.574,-.2339,-.5917;-3.5243,.3793,-.1423;-1.61,.1039,.1093;-1.1229,-.6412,1.4552;-.6988,1.4149,.3384;.9756,-1.2133,-.9182;1.8733,-.0315,-1.2563;3.2819,-.1005,1.225;2.6499,1.2089,1.681;-1.6555,-1.9376,1.83;-.7985,2.5642,-.5398;1.3122,-2.1224,-1.4193;.9348,-1.4113,.1522;1.4578,.9027,-.8835;1.9956,.0632,-2.3372;2.6881,-.9568,1.553;4.281,-.2198,1.6524;1.6317,1.3207,1.303;2.596,1.2262,2.775;3.2399,2.0702,1.3552;-2.7241,-1.8618,2.039;-1.1175,-2.2234,2.7319;-1.4753,-2.6709,1.0403;-1.7649,3.0537,-.4095;-.6616,2.2684,-1.5826;.0041,3.234,-.2365; 0.8756710 0.3184146 0.3142281 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= 635 RedAO= T EigKep= 1.23D-05 NBF= 635 NBsUse= 635 1.00D-06 EigRej= -1.00D+00 NBFU= 635 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= 701 701 701 701 701 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1924.37373187844 -1924.44017534547 -0.066443467024 -1924.43632662940 0.003848716067 -1924.44278209893 -0.006455469528 -1924.44289938632 -0.000117287396 -1924.44290424539 -0.000004859066 -1924.44290489956 -0.000000654172 -1924.44290494793 -0.000000048368 -1924.44290495352 -0.000000005589 -1924.44290495387 -0.000000000352 -1924.44290495394 -0.000000000065 -1924.44290495 11 1.920158415307e+03 -7.103728426153e+03 1.986690603517e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245709422 LenY= 4245208866 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. PT5997.200S 2024-01-15T16:38:11.000 -88.86142 -88.83763 -88.81385 -77.18330 -19.16668 -19.16572 -10.22503 -10.22453 -10.20878 -10.19769 -10.19216 -10.15577 -7.94696 -7.92255 -7.90118 -6.66186 -5.91009 -5.90688 -5.90211 -5.88615 -5.88285 -5.87712 -5.86456 -5.85855 -5.85832 -4.82425 -4.82409 -4.82220 -1.08262 -1.04117 -0.82573 -0.79061 -0.76276 -0.72641 -0.70982 -0.69353 -0.66711 -0.62322 -0.57217 -0.56603 -0.51835 -0.49995 -0.48746 -0.46745 -0.46494 -0.45538 -0.44434 -0.44250 -0.42234 -0.41465 -0.40049 -0.38974 -0.38162 -0.37117 -0.36374 -0.36135 -0.34115 -0.33213 -0.32343 -0.30691 -0.30431 -0.27547 -0.25431 -0.25058 -0.22777 -0.01812 -0.00645 0.00443 0.00835 0.00953 0.01510 0.01933 0.02444 0.02593 0.02998 0.03980 0.04228 0.04643 0.05492 0.05618 0.06438 0.06591 0.07039 0.07309 0.07551 0.07858 0.08429 0.08738 0.09157 0.09367 0.09903 0.10319 0.10401 0.10706 0.11051 0.11455 0.11900 0.12348 0.12578 0.13364 0.13858 0.13991 0.14445 0.14917 0.15122 0.15759 0.16251 0.16366 0.16911 0.17062 0.17793 0.18109 0.18782 0.18911 0.19199 0.19946 0.20878 0.21224 0.21368 0.21822 0.21909 0.22525 0.22936 0.23306 0.23464 0.24256 0.24618 0.25126 0.25489 0.25839 0.26214 0.26744 0.27556 0.27880 0.28033 0.28752 0.29345 0.29561 0.30437 0.30810 0.31034 0.31334 0.32011 0.32332 0.32712 0.33064 0.33384 0.33893 0.34026 0.34900 0.34928 0.35393 0.36111 0.36949 0.37413 0.37623 0.38371 0.39015 0.39086 0.40008 0.40647 0.41244 0.42000 0.42708 0.43486 0.43672 0.43941 0.45318 0.45494 0.46080 0.46629 0.47353 0.48633 0.49160 0.49792 0.50639 0.51236 0.52037 0.52359 0.53188 0.54172 0.54257 0.54712 0.55140 0.55771 0.56584 0.57644 0.58053 0.58515 0.58735 0.60562 0.60759 0.61249 0.61759 0.62329 0.62999 0.63662 0.64568 0.64891 0.65748 0.66423 0.67193 0.67851 0.68374 0.69155 0.69671 0.70024 0.70460 0.71330 0.71384 0.73360 0.73778 0.74418 0.75456 0.76014 0.76745 0.76874 0.77779 0.79319 0.79855 0.81620 0.81692 0.83228 0.83830 0.84190 0.84710 0.86396 0.86660 0.87995 0.88992 0.90301 0.91123 0.92102 0.92768 0.93866 0.94602 0.95309 0.96489 0.97230 0.98404 0.98664 0.99142 1.00045 1.00736 1.01485 1.01960 1.02584 1.02788 1.03182 1.03624 1.04023 1.04385 1.05089 1.06228 1.06941 1.08391 1.08620 1.08863 1.09432 1.09814 1.10438 1.10651 1.11386 1.12812 1.13195 1.13910 1.14403 1.15453 1.15635 1.16180 1.16811 1.17354 1.17417 1.17774 1.18566 1.19036 1.20290 1.20436 1.22276 1.22797 1.23649 1.23856 1.25083 1.25653 1.26478 1.26930 1.28026 1.28227 1.28737 1.30611 1.31135 1.31735 1.33709 1.34572 1.35668 1.35908 1.36155 1.36740 1.37403 1.38124 1.38968 1.39398 1.40005 1.40913 1.41660 1.43202 1.43960 1.44776 1.46246 1.46823 1.47543 1.48047 1.48892 1.49752 1.50561 1.50926 1.51757 1.53455 1.55099 1.56674 1.58692 1.59282 1.60973 1.62121 1.63831 1.65510 1.66444 1.66926 1.69518 1.70829 1.72373 1.73386 1.74023 1.74955 1.76104 1.76788 1.77765 1.79444 1.79735 1.81981 1.83297 1.84973 1.85357 1.86255 1.87734 1.88929 1.89146 1.90179 1.91727 1.92010 1.93418 1.93920 1.95208 1.95890 1.97189 1.97804 1.99048 1.99567 2.01192 2.02507 2.03521 2.04720 2.06077 2.07151 2.07864 2.08651 2.10683 2.11216 2.11629 2.12687 2.13833 2.15766 2.17665 2.18103 2.19438 2.21038 2.22535 2.23440 2.25307 2.28156 2.28639 2.29942 2.30549 2.31435 2.33171 2.34242 2.35020 2.36703 2.38833 2.42273 2.44252 2.45376 2.46438 2.46550 2.49521 2.51695 2.58665 2.67813 2.71592 2.72234 2.74403 2.77798 2.79347 2.80708 2.82018 2.83736 2.84574 2.87298 2.88510 2.92373 2.92749 2.93582 2.94750 2.95953 2.96646 2.97902 2.98824 3.01041 3.02422 3.04102 3.05804 3.06411 3.07860 3.08666 3.10700 3.12558 3.13702 3.15774 3.17560 3.20490 3.20914 3.22012 3.23055 3.26855 3.27694 3.29367 3.30381 3.31781 3.33249 3.34240 3.34715 3.35609 3.35897 3.37407 3.39085 3.41472 3.42692 3.43430 3.44394 3.49339 3.53121 3.54594 3.55683 3.57515 3.58443 3.60354 3.61941 3.63314 3.63863 3.66811 3.70038 3.72379 3.76746 3.77108 3.78381 3.79072 3.79547 3.85661 3.86678 3.88144 3.88584 3.91135 3.93340 3.97166 4.08903 4.10129 4.12169 4.12584 4.16516 4.18714 4.21089 4.23594 4.26075 4.27212 4.27554 4.28269 4.29965 4.30412 4.32712 4.34403 4.35167 4.36739 4.39254 4.40873 4.41691 4.43456 4.44054 4.44260 4.46595 4.47235 4.47589 4.48640 4.49671 4.50592 4.53828 4.56047 4.57374 4.58494 4.60771 4.61926 4.64892 4.65101 4.68081 4.68837 4.69805 4.71684 4.72240 4.73487 4.75413 4.80189 4.81219 4.82995 4.84315 4.85212 4.88016 4.89487 4.96480 4.98585 5.04471 5.04583 5.07053 5.10992 5.14305 5.16279 5.23726 5.25231 5.26067 5.27292 5.30005 5.35229 5.39181 5.40149 5.48233 5.49462 5.49691 5.52038 5.52503 5.56458 5.57792 5.59763 5.60898 5.66090 5.68585 5.74094 5.74703 5.76511 5.77814 5.79352 5.81308 5.82491 5.83348 5.85145 5.86151 6.00478 6.25332 6.38017 6.43557 7.16008 7.16813 7.17426 7.19150 7.26230 7.27015 7.27334 7.30570 7.32977 7.34853 7.37066 7.38528 7.54599 7.64046 7.65208 7.69435 7.79956 7.83335 7.85312 7.90366 7.92660 7.94576 7.95221 8.01462 8.05600 8.10190 8.10441 8.14880 8.16677 8.17678 8.19023 8.21936 8.26849 8.44175 14.20353 14.25217 14.29315 14.38822 14.40139 14.41352 14.43486 14.46013 14.49841 14.69930 14.75711 14.84928 14.95157 17.44297 17.48009 17.50828 17.53565 17.75601 17.80244 17.90727 17.91567 17.94358 24.09391 24.17132 24.26632 24.27986 24.42463 24.45687 50.11728 50.14706 164.05179 189.29991 189.32994 189.38483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S S P O O C C C C C C H H H H H H H H H H H H H H H -0.440858 -0.438368 -0.635355 0.994601 -0.487223 -0.371403 -0.127482 -0.206404 -0.287373 -0.459816 -0.153041 -0.212415 0.176180 0.220523 0.242112 0.180945 0.172264 0.172701 0.270554 0.157572 0.165100 0.178397 0.168280 0.184134 0.177226 0.183341 0.175809 -0.00000 3.0535 -0.6517 1.6520 3.5323 -129.0445 -93.2427 -100.8787 2.9699 1.5239 -7.0817 -21.3226 14.4793 6.8433 2.9699 1.5239 -7.0817 15.9179 12.9750 14.8529 -11.8641 -4.7329 39.4396 10.2224 -10.4362 7.0658 11.8361 -3937.4483 -853.0019 -867.1225 40.4311 95.9151 4.0067 -38.3513 -29.9632 -28.8609 -768.5893 -728.7725 -284.9380 -22.3644 -14.5185 10.1927 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON03 APULGAR 2024-01-15T00:00:00.000 0 Single Point Thiometon CONF235 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1924.442905 RMSD=4.775e-09 Dipole=1.2762108,-0.5216819,0.1745989 Quadrupole=-15.494167,10.1498246,5.3443424,-4.0338146,0.1135861,5.3208852 PG=C01 [X(C6H15O2P1S3)] 0 -0.7528087915 0.7267374017 -1.5680552584 0 3.5229129728 0.8704850246 -0.1461894714 0 -3.5286805121 -0.2234347761 0.0603083056 0 -1.5802682879 -0.3060106306 0.0844541026 0 -0.8844835168 -1.7617695304 0.1046302333 0 -0.8347532435 0.2230361499 1.4133223837 0 1.0590487161 0.3461203913 -1.3594670816 0 1.7595624931 1.3110241502 -0.4133656212 0 3.3733333452 -0.701325097 0.8080356579 0 2.6147299931 -0.5854831212 2.1244965421 0 -1.2059666575 -2.7611421987 -0.8966563439 0 -1.1613683017 1.5086004047 1.9988237552 0 1.4689147064 0.4132341424 -2.3686328627 0 1.1372965504 -0.689278478 -1.0298754703 0 1.2573420926 1.3569580709 0.5510201431 0 1.7745824673 2.3192682955 -0.8323078995 0 2.9288584687 -1.4654594069 0.1661359465 0 4.4124991303 -0.9927598747 0.9821676036 0 1.5619842441 -0.3434957958 1.9657349794 0 2.6535135299 -1.5441661411 2.6531270979 0 3.0549723772 0.1784754398 2.7714872863 0 -2.2531805675 -3.0574206749 -0.8131812034 0 -0.5591248452 -3.6090748914 -0.6795100215 0 -0.9988257779 -2.3816270314 -1.8999843811 0 -2.1693929381 1.4860889252 2.4159584276 0 -1.0767689124 2.3055656019 1.2563376843 0 -0.4316528971 1.662252217 2.7916702609